From 1c795a6be3c590eb83666c94f6553f02a07f66e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 1 Dec 2018 21:38:22 -0500 Subject: [PATCH 01/18] remove trailing blanks --- src/BODY/body_rounded_polygon.cpp | 16 ++-- src/BODY/body_rounded_polyhedron.cpp | 12 +-- src/BODY/fix_wall_body_polygon.cpp | 4 +- src/BODY/fix_wall_body_polyhedron.cpp | 18 ++-- src/BODY/fix_wall_body_polyhedron.h | 2 +- src/BODY/pair_body_rounded_polygon.cpp | 22 ++--- src/BODY/pair_body_rounded_polyhedron.cpp | 72 +++++++-------- src/BODY/pair_body_rounded_polyhedron.h | 6 +- src/KOKKOS/atom_vec_sphere_kokkos.cpp | 4 +- src/KOKKOS/comm_kokkos.cpp | 2 +- src/KOKKOS/fix_freeze_kokkos.cpp | 2 +- src/KOKKOS/fix_freeze_kokkos.h | 4 +- src/KOKKOS/fix_gravity_kokkos.h | 2 +- src/KOKKOS/fix_neigh_history_kokkos.cpp | 8 +- src/KOKKOS/fix_neigh_history_kokkos.h | 4 +- src/KOKKOS/fix_nve_sphere_kokkos.cpp | 6 +- src/KOKKOS/fix_nve_sphere_kokkos.h | 4 +- src/KOKKOS/kokkos.h | 4 +- src/KOKKOS/pair_gran_hooke_history_kokkos.cpp | 14 +-- src/KOKKOS/pair_gran_hooke_history_kokkos.h | 6 +- src/KOKKOS/pair_reaxc_kokkos.cpp | 2 +- src/KSPACE/ewald.cpp | 2 +- src/LATTE/fix_latte.cpp | 2 +- src/MANYBODY/pair_atm.cpp | 14 +-- src/MANYBODY/pair_atm.h | 2 +- src/MANYBODY/pair_gw.cpp | 2 +- src/MESSAGE/fix_client_md.cpp | 6 +- src/MESSAGE/message.cpp | 12 +-- src/MESSAGE/server_mc.cpp | 2 +- src/MESSAGE/server_md.cpp | 16 ++-- src/POEMS/fix_poems.cpp | 2 +- src/REPLICA/fix_hyper_global.cpp | 8 +- src/REPLICA/fix_hyper_local.cpp | 46 +++++----- src/REPLICA/fix_hyper_local.h | 4 +- src/REPLICA/hyper.cpp | 10 +-- src/RIGID/fix_ehex.h | 6 +- src/RIGID/fix_rattle.h | 8 +- src/RIGID/fix_rigid.cpp | 6 +- src/RIGID/fix_rigid_small.cpp | 4 +- src/SPIN/pair_spin_dmi.cpp | 2 +- src/SPIN/pair_spin_exchange.cpp | 4 +- src/USER-INTEL/fix_intel.cpp | 2 +- src/USER-INTEL/fix_intel.h | 12 +-- src/USER-INTEL/intel_buffers.cpp | 4 +- src/USER-INTEL/intel_preprocess.h | 2 +- src/USER-INTEL/npair_full_bin_ghost_intel.cpp | 4 +- .../npair_halffull_newton_intel.cpp | 4 +- src/USER-INTEL/npair_intel.cpp | 16 ++-- src/USER-INTEL/npair_intel.h | 4 +- src/USER-INTEL/npair_skip_intel.cpp | 4 +- src/USER-INTEL/npair_skip_intel.h | 2 +- src/USER-INTEL/pair_airebo_intel.h | 2 +- src/USER-INTEL/pair_buck_coul_cut_intel.cpp | 2 +- src/USER-INTEL/pair_dpd_intel.cpp | 2 +- src/USER-INTEL/pppm_intel.cpp | 4 +- src/USER-MEAMC/meam_impl.cpp | 8 +- src/USER-MISC/compute_stress_mop.h | 38 ++++---- src/USER-MISC/compute_stress_mop_profile.h | 36 ++++---- src/USER-MISC/dihedral_table_cut.cpp | 8 +- src/USER-MISC/pair_kolmogorov_crespi_z.cpp | 14 +-- src/USER-MISC/pair_lj_mdf.cpp | 4 +- src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp | 38 ++++---- .../pair_buck6d_coul_gauss_long.cpp | 36 ++++---- src/USER-PTM/ptm_polar.cpp | 14 +-- src/USER-SCAFACOS/scafacos.cpp | 90 +++++++++---------- src/USER-SDPD/fix_meso_move.cpp | 2 +- src/USER-SDPD/fix_rigid_meso.cpp | 18 ++-- .../pair_sdpd_taitwater_isothermal.cpp | 24 ++--- src/USER-UEF/uef_utils.cpp | 14 +-- 69 files changed, 390 insertions(+), 390 deletions(-) diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp index 00a09c912d..d352c789d7 100644 --- a/src/BODY/body_rounded_polygon.cpp +++ b/src/BODY/body_rounded_polygon.cpp @@ -170,7 +170,7 @@ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble, // nentries = number of double entries to be read from Body section: // 6 for inertia + 3*nsub for vertex coords + 1 for rounded radius - int nentries = 6 + 3*nsub + 1; + int nentries = 6 + 3*nsub + 1; if (ndouble != nentries) error->one(FLERR,"Incorrect # of floating-point values in " "Bodies section of data file"); @@ -279,7 +279,7 @@ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble, bonus->dvalue[k] = 0; *(&bonus->dvalue[k]+1) = 1; k += 2; - } + } erad = sqrt(erad2); bonus->dvalue[k] = erad; @@ -341,7 +341,7 @@ double BodyRoundedPolygon::radius_body(int /*ninteger*/, int ndouble, double maxrad = 0.0; double delta[3]; - int offset = 6; + int offset = 6; for (int i = 0; i < nsub; i++) { delta[0] = dfile[offset]; delta[1] = dfile[offset+1]; @@ -350,9 +350,9 @@ double BodyRoundedPolygon::radius_body(int /*ninteger*/, int ndouble, onerad = MathExtra::len3(delta); maxrad = MAX(maxrad,onerad); } - + // add in radius of rounded corners - + return maxrad + 0.5*dfile[offset]; } @@ -401,7 +401,7 @@ int BodyRoundedPolygon::image(int ibonus, double flag1, double /*flag2*/, AtomVecBody::Bonus *bonus = &avec->bonus[ibonus]; int n = bonus->ivalue[0]; - + if (n == 1) { for (int i = 0; i < n; i++) { imflag[i] = SPHERE; @@ -418,7 +418,7 @@ int BodyRoundedPolygon::image(int ibonus, double flag1, double /*flag2*/, } } else { - + // first end pt of each line for (int i = 0; i < n; i++) { @@ -436,7 +436,7 @@ int BodyRoundedPolygon::image(int ibonus, double flag1, double /*flag2*/, } // second end pt of each line - + for (int i = 0; i < n; i++) { j = i+1; if (j == n) j = 0; diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp index 0e2ebbed83..99a380a932 100644 --- a/src/BODY/body_rounded_polyhedron.cpp +++ b/src/BODY/body_rounded_polyhedron.cpp @@ -132,7 +132,7 @@ double BodyRoundedPolyhedron::enclosing_radius(struct AtomVecBody::Bonus *bonus) int nvertices = bonus->ivalue[0]; if (nvertices == 1 || nvertices == 2) return *(bonus->dvalue+3*nsub(bonus)+2); - return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) + + return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) + MAX_FACE_SIZE*nfaces(bonus)); } @@ -143,7 +143,7 @@ double BodyRoundedPolyhedron::rounded_radius(struct AtomVecBody::Bonus *bonus) int nvertices = bonus->ivalue[0]; if (nvertices == 1 || nvertices == 2) return *(bonus->dvalue+3*nsub(bonus)+2+1); - return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) + + return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) + MAX_FACE_SIZE*nfaces(bonus)+1); } @@ -207,7 +207,7 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble, // nsub == 1 || nsub == 2 || nsub == 3: // 6 for inertia + 3*nsub for vertex coords + 1 for rounded radius // nsub > 3: - // 6 for inertia + 3*nsub for vertex coords + 2*nsub for edges + + // 6 for inertia + 3*nsub for vertex coords + 2*nsub for edges + // 3*nfaces + 1 for rounded radius int nedges,nentries; @@ -327,7 +327,7 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble, bonus->dvalue[k] = 0; *(&bonus->dvalue[k]+1) = 1; k += 2; - } + } erad = sqrt(erad2); bonus->dvalue[k] = erad; @@ -407,7 +407,7 @@ double BodyRoundedPolyhedron::radius_body(int /*ninteger*/, int ndouble, double maxrad = 0.0; double delta[3]; - int offset = 6; + int offset = 6; for (int i = 0; i < nsub; i++) { delta[0] = dfile[offset]; delta[1] = dfile[offset+1]; @@ -420,7 +420,7 @@ double BodyRoundedPolyhedron::radius_body(int /*ninteger*/, int ndouble, if (nsub > 2) offset += (2*nedges+MAX_FACE_SIZE*nfac); // add in radius of rounded corners - + return maxrad + 0.5*dfile[offset]; } diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index 3f8c08b6bd..0c9bd3e741 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -263,7 +263,7 @@ void FixWallBodyPolygon::post_force(int /*vflag*/) } ndiscrete = nedge = 0; - for (i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) dnum[i] = ednum[i] = 0; for (i = 0; i < nlocal; i++) { @@ -675,7 +675,7 @@ void FixWallBodyPolygon::contact_forces(Contact& contact, double j_a, AtomVecBody::Bonus *bonus; ibody = contact.ibody; - + // compute the velocity of the vertex in the space-fixed frame ibonus = atom->body[ibody]; diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp index 9504e256b4..295608a444 100644 --- a/src/BODY/fix_wall_body_polyhedron.cpp +++ b/src/BODY/fix_wall_body_polyhedron.cpp @@ -102,7 +102,7 @@ FixWallBodyPolyhedron::FixWallBodyPolyhedron(LAMMPS *lmp, int narg, char **arg) if (strcmp(arg[iarg+2],"NULL") == 0) hi = BIG; else hi = force->numeric(FLERR,arg[iarg+2]); iarg += 3; - } + } // check for trailing keyword/values @@ -274,7 +274,7 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/) } ndiscrete = nedge = nface = 0; - for (i = 0; i < nlocal; i++) + for (i = 0; i < nlocal; i++) dnum[i] = ednum[i] = facnum[i] = 0; for (i = 0; i < nlocal; i++) { @@ -320,7 +320,7 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/) wall_pos = whi; side = ZHI; } - } + } rsq = dx*dx + dy*dy + dz*dz; if (rsq > radius[i]*radius[i]) continue; @@ -502,7 +502,7 @@ int FixWallBodyPolyhedron::sphere_against_wall(int i, double wall_pos, hi[0] = x[i][0]; hi[1] = x[i][1]; hi[2] = wall_pos; - } + } distance(hi, x[i], d); @@ -536,7 +536,7 @@ int FixWallBodyPolyhedron::sphere_against_wall(int i, double wall_pos, Output: contact_list = list of contacts between i and the wall num_contacts = number of contacts between i's vertices and the wall - Return: + Return: number of contacts of the edge to the wall (0, 1 or 2) ---------------------------------------------------------------------- */ @@ -578,7 +578,7 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos, ------------------------------------------------------------------------- */ int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index, - double *xmi, double rounded_radius_i, double wall_pos, + double *xmi, double rounded_radius_i, double wall_pos, int /*side*/, double* vwall, int &contact) { int mode,ifirst,iefirst,npi1,npi2; @@ -623,7 +623,7 @@ int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index, hi[0] = xpi1[0]; hi[1] = xpi1[1]; hi[2] = wall_pos; - } + } distance(hi, xpi1, d1); @@ -658,7 +658,7 @@ int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index, hi[0] = xpi2[0]; hi[1] = xpi2[1]; hi[2] = wall_pos; - } + } distance(hi, xpi2, d2); @@ -790,7 +790,7 @@ void FixWallBodyPolyhedron::contact_forces(Contact& contact, double j_a, AtomVecBody::Bonus *bonus; ibody = contact.ibody; - + // compute the velocity of the vertex in the space-fixed frame ibonus = atom->body[ibody]; diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h index ff7b7ca7cf..7479f79e23 100644 --- a/src/BODY/fix_wall_body_polyhedron.h +++ b/src/BODY/fix_wall_body_polyhedron.h @@ -90,7 +90,7 @@ class FixWallBodyPolyhedron : public Fix { double rounded_radius_i, double wall_pos, int side, double* vwall, int &contact); double contact_separation(const Contact& c1, const Contact& c2); - void contact_forces(int ibody, double j_a, double *xi, double *xj, + void contact_forces(int ibody, double j_a, double *xi, double *xj, double delx, double dely, double delz, double fx, double fy, double fz, double** x, double** v, double** angmom, double** f, double** torque, double* vwall); diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp index 9040817772..b6dcab29ae 100644 --- a/src/BODY/pair_body_rounded_polygon.cpp +++ b/src/BODY/pair_body_rounded_polygon.cpp @@ -275,9 +275,9 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag) // scale the force at both contacts - contact_forces(contact_list[m], j_a, x, v, angmom, f, torque, + contact_forces(contact_list[m], j_a, x, v, angmom, f, torque, evdwl, facc); - contact_forces(contact_list[n], j_a, x, v, angmom, f, torque, + contact_forces(contact_list[n], j_a, x, v, angmom, f, torque, evdwl, facc); done = 1; @@ -288,15 +288,15 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag) "xv = %f %f %f; xe = %f %f %f\n", m, contact_list[m].vertex, contact_list[m].ibody, contact_list[m].edge, contact_list[m].jbody, - contact_list[m].xv[0], contact_list[m].xv[1], - contact_list[m].xv[2], contact_list[m].xe[0], + contact_list[m].xv[0], contact_list[m].xv[1], + contact_list[m].xv[2], contact_list[m].xe[0], contact_list[m].xe[1], contact_list[m].xe[2]); printf(" %d: vertex %d of body %d and edge %d of body %d; " "xv = %f %f %f; xe = %f %f %f\n", n, contact_list[n].vertex, contact_list[n].ibody, contact_list[n].edge, contact_list[n].jbody, - contact_list[n].xv[0], contact_list[n].xv[1], - contact_list[n].xv[2], contact_list[n].xe[0], + contact_list[n].xv[0], contact_list[n].xv[1], + contact_list[n].xv[2], contact_list[n].xe[0], contact_list[n].xe[1], contact_list[n].xe[2]); #endif @@ -420,7 +420,7 @@ void PairBodyRoundedPolygon::coeff(int narg, char **arg) void PairBodyRoundedPolygon::init_style() { avec = (AtomVecBody *) atom->style_match("body"); - if (!avec) + if (!avec) error->all(FLERR,"Pair body/rounded/polygon requires atom style body"); if (strcmp(avec->bptr->style,"rounded/polygon") != 0) error->all(FLERR,"Pair body/rounded/polygon requires " @@ -501,7 +501,7 @@ void PairBodyRoundedPolygon::init_style() if (dnum[i] == 0) body2space(i); eradi = enclosing_radius[i]; if (eradi > merad[itype]) merad[itype] = eradi; - } else + } else merad[itype] = 0; } @@ -669,7 +669,7 @@ void PairBodyRoundedPolygon::sphere_against_sphere(int i, int j, f[i][0] += fx; f[i][1] += fy; f[i][2] += fz; - + if (newton_pair || j < nlocal) { f[j][0] -= fx; f[j][1] -= fy; @@ -860,7 +860,7 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j, #ifdef _CONVEX_POLYGON // done with the edges from body j, - // given that vertex ni interacts with only one vertex + // given that vertex ni interacts with only one vertex // from one edge of body j break; #endif @@ -1124,7 +1124,7 @@ int PairBodyRoundedPolygon::compute_distance_to_vertex(int ibody, mode = EDGE; if (d < contact_dist + EPSILON) contact = 1; - + } else { // t < 0 || t > 1: closer to either vertices of the edge if (t < 0) { diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp index eea2aa3724..1a4653ce53 100644 --- a/src/BODY/pair_body_rounded_polyhedron.cpp +++ b/src/BODY/pair_body_rounded_polyhedron.cpp @@ -283,7 +283,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag) // check interaction between i's edges and j' faces #ifdef _POLYHEDRON_DEBUG printf("INTERACTION between edges of %d vs. faces of %d:\n", i, j); - #endif + #endif interact = edge_against_face(i, j, itype, jtype, x, contact_list, num_contacts, evdwl, facc); @@ -297,7 +297,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag) // check interaction between i's edges and j' edges #ifdef _POLYHEDRON_DEBUG printf("INTERACTION between edges of %d vs. edges of %d:\n", i, j); - #endif + #endif interact = edge_against_edge(i, j, itype, jtype, x, contact_list, num_contacts, evdwl, facc); @@ -478,7 +478,7 @@ void PairBodyRoundedPolyhedron::init_style() if (dnum[i] == 0) body2space(i); eradi = enclosing_radius[i]; if (eradi > merad[itype]) merad[itype] = eradi; - } else + } else merad[itype] = 0; } @@ -630,7 +630,7 @@ void PairBodyRoundedPolyhedron::sphere_against_sphere(int ibody, int jbody, vr3 = v[ibody][2] - v[jbody][2]; // normal component - + rsqinv = 1.0/rsq; vnnr = vr1*delx + vr2*dely + vr3*delz; vn1 = delx*vnnr * rsqinv; @@ -664,7 +664,7 @@ void PairBodyRoundedPolyhedron::sphere_against_sphere(int ibody, int jbody, f[ibody][0] += fx; f[ibody][1] += fy; f[ibody][2] += fz; - + if (newton_pair || jbody < nlocal) { f[jbody][0] -= fx; f[jbody][1] -= fy; @@ -797,7 +797,7 @@ void PairBodyRoundedPolyhedron::sphere_against_edge(int ibody, int jbody, fn[1] = -c_n * vn2; fn[2] = -c_n * vn3; - // tangential friction term at contact, + // tangential friction term at contact, // excluding the tangential deformation term ft[0] = -c_t * vt1; @@ -873,7 +873,7 @@ void PairBodyRoundedPolyhedron::sphere_against_face(int ibody, int jbody, xi3[2] = x[ibody][2] + discrete[ifirst+npi3][2]; // find the normal unit vector of the face - + MathExtra::sub3(xi2, xi1, ui); MathExtra::sub3(xi3, xi1, vi); MathExtra::cross3(ui, vi, n); @@ -1076,7 +1076,7 @@ int PairBodyRoundedPolyhedron::edge_against_face(int ibody, int jbody, itype, jtype, cut_inner, contact_list, num_contacts, energy, facc); - } + } } // end for looping through the edges of body i @@ -1171,7 +1171,7 @@ int PairBodyRoundedPolyhedron::interaction_edge_to_edge(int ibody, printf(" edge npi1 = %d (%f %f %f); npi2 = %d (%f %f %f) vs." " edge npj1 = %d (%f %f %f); npj2 = %d (%f %f %f): " "t1 = %f; t2 = %f; r = %f; dot = %f\n", - npi1, xi1[0], xi1[1], xi1[2], npi2, xi2[0], xi2[1], xi2[2], + npi1, xi1[0], xi1[1], xi1[2], npi2, xi2[0], xi2[1], xi2[2], npj1, xpj1[0], xpj1[1], xpj1[2], npj2, xpj2[0], xpj2[1], xpj2[2], t1, t2, r, dot); #endif @@ -1276,7 +1276,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody, xi3[2] = xmi[2] + discrete[ifirst+npi3][2]; // find the normal unit vector of the face, ensure it point outward of the body - + MathExtra::sub3(xi2, xi1, ui); MathExtra::sub3(xi3, xi1, vi); MathExtra::cross3(ui, vi, n); @@ -1305,7 +1305,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody, xpj2[1] = xmj[1] + discrete[jfirst+npj2][1]; xpj2[2] = xmj[2] + discrete[jfirst+npj2][2]; - // no interaction if two ends of the edge + // no interaction if two ends of the edge // are on the same side with the COM wrt the face if (opposite_sides(n, xi1, xmi, xpj1) == 0 && @@ -1340,9 +1340,9 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody, int jflag = 1; #ifdef _POLYHEDRON_DEBUG - if (interact == EF_SAME_SIDE_OF_FACE) + if (interact == EF_SAME_SIDE_OF_FACE) printf(" - same side of face\n"); - else if (interact == EF_PARALLEL) + else if (interact == EF_PARALLEL) printf(" - parallel\n"); printf(" face: xi1 (%f %f %f) xi2 (%f %f %f) xi3 (%f %f %f)\n", xi1[0], xi1[1], xi1[2], xi2[0], xi2[1], xi2[2], xi3[0], xi3[1], xi3[2]); @@ -1387,9 +1387,9 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody, } else { num_outside++; } - } + } - // xpj2 is in the interaction zone + // xpj2 is in the interaction zone // and its projection on the face is inside the triangle // compute vertex-face interaction and accumulate force/torque to both bodies @@ -1401,7 +1401,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody, jflag, energy, facc); #ifdef _POLYHEDRON_DEBUG printf(" - compute pair force between vertex %d from edge %d of body %d " - "with face %d of body %d: d2 = %f\n", + "with face %d of body %d: d2 = %f\n", npj2, edge_index, jbody, face_index, ibody, d2); #endif @@ -1448,7 +1448,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody, // compute interaction between the edge with the three edges of the face #ifdef _POLYHEDRON_DEBUG - printf(" - intersect outside triangle\n"); + printf(" - intersect outside triangle\n"); printf(" - compute pair force between edge %d of body %d " "with face %d of body %d\n", edge_index, jbody, face_index, ibody); printf(" face: xi1 (%f %f %f) xi2 (%f %f %f) xi3 (%f %f %f)\n", @@ -1693,7 +1693,7 @@ void PairBodyRoundedPolyhedron::rescale_cohesive_forces(double** x, xc[0] /= (double)num_unique_contacts; xc[1] /= (double)num_unique_contacts; xc[2] /= (double)num_unique_contacts; - + contact_area = 0.0; for (int m = 0; m < num_contacts; m++) { if (contact_list[m].unique == 0) continue; @@ -1847,12 +1847,12 @@ int PairBodyRoundedPolyhedron::edge_face_intersect(double* x1, double* x2, if (t < 0 || t > 1) { interact = EF_SAME_SIDE_OF_FACE; } else { - if (inside == 1) + if (inside == 1) interact = EF_INTERSECT_INSIDE; else interact = EF_INTERSECT_OUTSIDE; } - + return interact; } @@ -1998,7 +1998,7 @@ void PairBodyRoundedPolyhedron::project_pt_plane(const double* q, q_proj[2] = q[2] + n[2] * t; // check if the projection point is inside the triangle - // exclude the edges and vertices + // exclude the edges and vertices // edge-sphere and sphere-sphere interactions are handled separately inside = 0; @@ -2022,7 +2022,7 @@ void PairBodyRoundedPolyhedron::project_pt_line(const double* q, MathExtra::sub3(xi2, xi1, u); MathExtra::norm3(u); MathExtra::sub3(q, xi1, v); - + s = MathExtra::dot3(u, v); h[0] = xi1[0] + s * u[0]; h[1] = xi1[1] + s * u[1]; @@ -2039,13 +2039,13 @@ void PairBodyRoundedPolyhedron::project_pt_line(const double* q, t = (h[2] - xi1[2])/(xi2[2] - xi1[2]); } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- compute the shortest distance between two edges (line segments) x1, x2: two endpoints of the first edge x3, x4: two endpoints of the second edge - h1: the end point of the shortest segment perpendicular to both edges + h1: the end point of the shortest segment perpendicular to both edges on the line (x1;x2) - h2: the end point of the shortest segment perpendicular to both edges + h2: the end point of the shortest segment perpendicular to both edges on the line (x3;x4) t1: fraction of h1 in the segment (x1,x2) t2: fraction of h2 in the segment (x3,x4) @@ -2080,7 +2080,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1, double s1,s2,x13[3],x23[3],x13h[3]; double t13,t23,t31,t41,x31[3],x41[3]; t13=t23=t31=t41=0.0; - + MathExtra::sub3(x1,x3,x13); // x13 = x1 - x3 MathExtra::sub3(x2,x3,x23); // x23 = x2 - x3 @@ -2089,7 +2089,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1, x13h[1] = x13[1] - s1*v[1]; x13h[2] = x13[2] - s1*v[2]; r = MathExtra::len3(x13h); - + // x13 is the projection of x1 on x3-x4 x13[0] = x3[0] + s1*v[0]; @@ -2102,7 +2102,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1, x23[0] = x3[0] + s2*v[0]; x23[1] = x3[1] + s2*v[1]; x23[2] = x3[2] + s2*v[2]; - + // find the fraction of the projection points on the edges if (fabs(x4[0] - x3[0]) > 0) @@ -2177,8 +2177,8 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1, h1[0] = (x1[0]+x2[0])/2; h1[1] = (x1[1]+x2[1])/2; h1[2] = (x1[2]+x2[2])/2; - h2[0] = (x13[0]+x23[0])/2; - h2[1] = (x13[1]+x23[1])/2; + h2[0] = (x13[0]+x23[0])/2; + h2[1] = (x13[1]+x23[1])/2; h2[2] = (x13[2]+x23[2])/2; t1 = 0.5; t2 = (t13+t23)/2; @@ -2216,8 +2216,8 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1, h1[0] = (x31[0]+x41[0])/2; h1[1] = (x31[1]+x41[1])/2; h1[2] = (x31[2]+x41[2])/2; - h2[0] = (x3[0]+x4[0])/2; - h2[1] = (x3[1]+x4[1])/2; + h2[0] = (x3[0]+x4[0])/2; + h2[1] = (x3[1]+x4[1])/2; h2[2] = (x3[2]+x4[2])/2; t1 = (t31+t41)/2; t2 = 0.5; @@ -2225,7 +2225,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1, n2++; } } - } + } // if n1 == 0 and n2 == 0 at this point, // which means no overlapping segments bt two parallel edges, @@ -2233,10 +2233,10 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1, return; - } + } // find the vector n perpendicular to both edges - + MathExtra::cross3(u, v, n); MathExtra::norm3(n); @@ -2326,7 +2326,7 @@ double PairBodyRoundedPolyhedron::contact_separation(const Contact& c1, find the number of unique contacts ------------------------------------------------------------------------- */ -void PairBodyRoundedPolyhedron::find_unique_contacts(Contact* contact_list, +void PairBodyRoundedPolyhedron::find_unique_contacts(Contact* contact_list, int& num_contacts) { int n = num_contacts; diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h index 71c04ff966..369f394c50 100644 --- a/src/BODY/pair_body_rounded_polyhedron.h +++ b/src/BODY/pair_body_rounded_polyhedron.h @@ -155,13 +155,13 @@ class PairBodyRoundedPolyhedron : public Pair { int& inside_a, int& inside_b); // helper functions int opposite_sides(double* n, double* x0, double* a, double* b); - void project_pt_plane(const double* q, const double* p, + void project_pt_plane(const double* q, const double* p, const double* n, double* q_proj, double &d); - void project_pt_plane(const double* q, const double* x1, const double* x2, + void project_pt_plane(const double* q, const double* x1, const double* x2, const double* x3, double* q_proj, double &d, int& inside); void project_pt_line(const double* q, const double* xi1, const double* xi2, double* h, double& d, double& t); - void inside_polygon(int ibody, int face_index, double* xmi, + void inside_polygon(int ibody, int face_index, double* xmi, const double* q1, const double* q2, int& inside1, int& inside2); void distance_bt_edges(const double* x1, const double* x2, diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 3dfbc5efdc..f05e8d09df 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -792,7 +792,7 @@ int AtomVecSphereKokkos::pack_comm_self( const int &n, const DAT::tdual_int_2d &list, const int &iswap, const int nfirst, const int &pbc_flag, const int* const pbc) { // Fallback to AtomVecKokkos if radvary == 0 - if (radvary == 0) + if (radvary == 0) return AtomVecKokkos::pack_comm_self(n,list,iswap,nfirst,pbc_flag,pbc); if(commKK->forward_comm_on_host) { sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK); @@ -1462,7 +1462,7 @@ struct AtomVecSphereKokkos_PackBorder { const int maxsend = (buf.extent(0)*buf.extent(1))/elements; _buf = typename ArrayTypes::t_xfloat_2d_um(buf.data(),maxsend,elements); } - + KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { const int j = _list(_iswap,i); diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index f40156aabc..1d31c07180 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -210,7 +210,7 @@ void CommKokkos::forward_comm_device(int dummy) space,X_MASK); } } else if (ghost_velocity) { - if (size_forward_recv[iswap]) { + if (size_forward_recv[iswap]) { MPI_Irecv(k_buf_recv.view().data(), size_forward_recv[iswap],MPI_DOUBLE, recvproc[iswap],0,world,&request); diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp index b87ec86f8f..ccf7c7ff85 100644 --- a/src/KOKKOS/fix_freeze_kokkos.cpp +++ b/src/KOKKOS/fix_freeze_kokkos.cpp @@ -75,7 +75,7 @@ void FixFreezeKokkos::post_force(int vflag) OriginalForce original; Kokkos::parallel_reduce(nlocal, *this, original); copymode = 0; - + foriginal[0] = original.values[0]; foriginal[1] = original.values[1]; foriginal[2] = original.values[2]; diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 193e011995..3b5bc8e437 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -26,7 +26,7 @@ FixStyle(freeze/kk/host,FixFreezeKokkos) #include "kokkos_type.h" namespace LAMMPS_NS { - + template class FixFreezeKokkos : public FixFreeze { public: @@ -66,7 +66,7 @@ class FixFreezeKokkos : public FixFreeze { KOKKOS_INLINE_FUNCTION void operator()(const int i, OriginalForce &original) const; - + private: typename ArrayTypes::t_f_array f; typename ArrayTypes::t_f_array torque; diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h index cc487a0e2d..9aa9ef803f 100644 --- a/src/KOKKOS/fix_gravity_kokkos.h +++ b/src/KOKKOS/fix_gravity_kokkos.h @@ -50,7 +50,7 @@ class FixGravityKokkos : public FixGravity { typename ArrayTypes::t_int_1d type; typename ArrayTypes::t_int_1d mask; }; - + } // namespace LAMMPS_NS #endif // LMP_FIX_GRAVITY_KOKKOS_H diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index d481c20818..ea0bd138f4 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -77,7 +77,7 @@ template void FixNeighHistoryKokkos::pre_exchange() { copymode = 1; - + h_resize() = 1; while (h_resize() > 0) { FixNeighHistoryKokkosZeroPartnerCountFunctor zero(this); @@ -156,7 +156,7 @@ template void FixNeighHistoryKokkos::post_neighbor() { tag = atomKK->k_tag.view(); - + int inum = pair->list->inum; NeighListKokkos* k_list = static_cast*>(pair->list); d_numneigh = k_list->d_numneigh; @@ -179,7 +179,7 @@ void FixNeighHistoryKokkos::post_neighbor() } copymode = 1; - + FixNeighHistoryKokkosPostNeighborFunctor f(this); Kokkos::parallel_for(inum,f); @@ -251,7 +251,7 @@ void FixNeighHistoryKokkos::grow_arrays(int nmax) k_npartner.template sync(); // force reallocation on host k_partner.template sync(); k_valuepartner.template sync(); - + memoryKK->grow_kokkos(k_npartner,npartner,nmax,"neighbor_history:npartner"); memoryKK->grow_kokkos(k_partner,partner,nmax,maxpartner,"neighbor_history:partner"); memoryKK->grow_kokkos(k_valuepartner,valuepartner,nmax,dnum*maxpartner,"neighbor_history:valuepartner"); diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index d5bb1c3971..ba594a567f 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -61,11 +61,11 @@ class FixNeighHistoryKokkos : public FixNeighHistory { typename ArrayTypes::t_neighbors_2d d_neighbors; typename ArrayTypes::t_int_1d_randomread d_ilist; typename ArrayTypes::t_int_1d_randomread d_numneigh; - + typename ArrayTypes::t_tagint_1d tag; typename ArrayTypes::t_int_1d d_npartner; typename ArrayTypes::t_tagint_2d d_partner; - typename ArrayTypes::t_float_2d d_valuepartner; + typename ArrayTypes::t_float_2d d_valuepartner; typename ArrayTypes::t_int_scalar d_resize; typename ArrayTypes::t_int_scalar h_resize; diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index d636f56b20..9c408d0630 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -75,7 +75,7 @@ void FixNVESphereKokkos::initial_integrate(int vflag) int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - FixNVESphereKokkosInitialIntegrateFunctor f(this); + FixNVESphereKokkosInitialIntegrateFunctor f(this); Kokkos::parallel_for(nlocal,f); } @@ -95,7 +95,7 @@ void FixNVESphereKokkos::initial_integrate_item(const int i) const x(i,0) += dtv * v(i,0); x(i,1) += dtv * v(i,1); x(i,2) += dtv * v(i,2); - + const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i)); omega(i,0) += dtirotate * torque(i,0); omega(i,1) += dtirotate * torque(i,1); @@ -139,7 +139,7 @@ void FixNVESphereKokkos::final_integrate_item(const int i) const v(i,0) += dtfm * f(i,0); v(i,1) += dtfm * f(i,1); v(i,2) += dtfm * f(i,2); - + const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i)); omega(i,0) += dtirotate * torque(i,0); omega(i,1) += dtirotate * torque(i,1); diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index 382e530319..87a1835eb7 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -26,7 +26,7 @@ FixStyle(nve/sphere/kk/host,FixNVESphereKokkos) #include "kokkos_type.h" namespace LAMMPS_NS { - + template class FixNVESphereKokkos : public FixNVESphere { public: @@ -36,7 +36,7 @@ class FixNVESphereKokkos : public FixNVESphere { void init(); void initial_integrate(int); void final_integrate(); - + KOKKOS_INLINE_FUNCTION void initial_integrate_item(const int i) const; KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index e1e17a425a..cd429d5c1c 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -46,10 +46,10 @@ class KokkosLMP : protected Pointers { int need_dup() { int value = 0; - + if (neighflag == HALFTHREAD) value = NeedDup::value; - + return value; } diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index cd8beed583..09e6c709a4 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -331,7 +331,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC const LMP_FLOAT imass = rmass[i]; const LMP_FLOAT irad = radius[i]; const int jnum = d_numneigh_touch[i]; - + F_FLOAT fx_i = 0.0; F_FLOAT fy_i = 0.0; F_FLOAT fz_i = 0.0; @@ -343,7 +343,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC for (int jj = 0; jj < jnum; jj++) { const int m = d_neighbors_touch(i, jj); const int j = d_neighbors(i, m) & NEIGHMASK; - + const X_FLOAT delx = xtmp - x(j,0); const X_FLOAT dely = ytmp - x(j,1); const X_FLOAT delz = ztmp - x(j,2); @@ -363,16 +363,16 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC V_FLOAT vr1 = v(i,0) - v(j,0); V_FLOAT vr2 = v(i,1) - v(j,1); V_FLOAT vr3 = v(i,2) - v(j,2); - + // normal component V_FLOAT vnnr = vr1*delx + vr2*dely + vr3*delz; V_FLOAT vn1 = delx*vnnr * rsqinv; V_FLOAT vn2 = dely*vnnr * rsqinv; V_FLOAT vn3 = delz*vnnr * rsqinv; - + // tangential component - + V_FLOAT vt1 = vr1 - vn1; V_FLOAT vt2 = vr2 - vn2; V_FLOAT vt3 = vr3 - vn3; @@ -467,7 +467,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC torquex_i -= irad*tor1; torquey_i -= irad*tor2; torquez_i -= irad*tor3; - + if (NEWTON_PAIR || j < nlocal) { a_f(j,0) -= fx; a_f(j,1) -= fy; @@ -550,7 +550,7 @@ void PairGranHookeHistoryKokkos::ev_tally_xyz_atom(EV_FLOAT &ev, int F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const { - Kokkos::View::value> > v_vatom = k_vatom.view(); + Kokkos::View::value> > v_vatom = k_vatom.view(); F_FLOAT v[6]; diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index 822b9203a4..8d1778e091 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -30,7 +30,7 @@ namespace LAMMPS_NS { template class FixNeighHistoryKokkos; - + template struct TagPairGranHookeHistoryCompute {}; @@ -68,7 +68,7 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory { void ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j, F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const; - + protected: typename AT::t_x_array_randomread x; typename AT::t_x_array c_x; @@ -96,7 +96,7 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory { typename AT::t_neighbors_2d d_neighbors_touch; typename AT::t_int_1d d_numneigh_touch; - + int newton_pair; double special_lj[4]; diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 46ecddfd83..fc4298bf6d 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -854,7 +854,7 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) //dup_Cdbo = Kokkos::Experimental::create_scatter_view(d_Cdbo); //dup_Cdbopi = Kokkos::Experimental::create_scatter_view(d_Cdbopi); //dup_Cdbopi2 = Kokkos::Experimental::create_scatter_view(d_Cdbopi2); - } else { + } else { ndup_CdDelta = Kokkos::Experimental::create_scatter_view(d_CdDelta); //ndup_Cdbo = Kokkos::Experimental::create_scatter_view(d_Cdbo); //ndup_Cdbopi = Kokkos::Experimental::create_scatter_view(d_Cdbopi); diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index a24e3e123d..283c672bad 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -72,7 +72,7 @@ void Ewald::settings(int narg, char **arg) if (narg != 1) error->all(FLERR,"Illegal kspace_style ewald command"); accuracy_relative = fabs(force->numeric(FLERR,arg[0])); -} +} /* ---------------------------------------------------------------------- free all memory diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index a89be57bed..d1a96d32c6 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -299,7 +299,7 @@ void FixLatte::post_force(int vflag) if (coulomb) forces = &flatte[0][0]; else forces = &atom->f[0][0]; int maxiter = -1; - + latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy, &domain->xz,&domain->yz,forces,&maxiter,&latte_energy, &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror); diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index a6e52faeba..e3be72443e 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -272,7 +272,7 @@ double PairATM::init_one(int i, int j) int ntypes = atom->ntypes; for (int k = j; k <= ntypes; k++) - nu[i][k][j] = nu[j][i][k] = nu[j][k][i] = nu[k][i][j] = nu[k][j][i] = + nu[i][k][j] = nu[j][i][k] = nu[j][k][i] = nu[k][i][j] = nu[k][j][i] = nu[i][j][k]; return cut_global; @@ -290,8 +290,8 @@ void PairATM::write_restart(FILE *fp) for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) - for (k = j; k <= atom->ntypes; k++) + if (setflag[i][j]) + for (k = j; k <= atom->ntypes; k++) fwrite(&nu[i][j][k],sizeof(double),1,fp); } } @@ -361,12 +361,12 @@ void PairATM::interaction_ddd(double nu, double r6, rrk = rjk[0]*rik[0] + rjk[1]*rik[1] + rjk[2]*rik[2]; rrr = 5.0*rri*rrj*rrk; for (int i = 0; i < 3; i++) { - fj[i] = rrj*(rrk - rri)*rik[i] - - (rrk*rri - rjk2*rik2 + rrr/rij2) * rij[i] + + fj[i] = rrj*(rrk - rri)*rik[i] - + (rrk*rri - rjk2*rik2 + rrr/rij2) * rij[i] + (rrk*rri - rik2*rij2 + rrr/rjk2) * rjk[i]; fj[i] *= 3.0*r5inv; - fk[i] = rrk*(rri + rrj)*rij[i] + - (rri*rrj + rik2*rij2 - rrr/rjk2) * rjk[i] + + fk[i] = rrk*(rri + rrj)*rij[i] + + (rri*rrj + rik2*rij2 - rrr/rjk2) * rjk[i] + (rri*rrj + rij2*rjk2 - rrr/rik2) * rik[i]; fk[i] *= 3.0*r5inv; } diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h index 70883a81c7..8a9d38ec3b 100644 --- a/src/MANYBODY/pair_atm.h +++ b/src/MANYBODY/pair_atm.h @@ -43,7 +43,7 @@ class PairATM : public Pair { double ***nu; void allocate(); - void interaction_ddd(double, double, double, double, double, double *, + void interaction_ddd(double, double, double, double, double, double *, double *, double *, double *, double *, int, double &); }; diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index f2d3b67eb0..7649090a99 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -521,7 +521,7 @@ void PairGW::setup_params() for (m = 0; m < nparams; m++) { if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) { - if (n >= 0) + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); n = m; } diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp index aca5cd41f9..9c1bfcc796 100644 --- a/src/MESSAGE/fix_client_md.cpp +++ b/src/MESSAGE/fix_client_md.cpp @@ -40,11 +40,11 @@ enum{FORCES=1,ENERGY,PRESSURE,ERROR}; FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (lmp->clientserver != 1) + if (lmp->clientserver != 1) error->all(FLERR,"Fix client/md requires LAMMPS be running as a client"); if (!atom->map_style) error->all(FLERR,"Fix client/md requires atom map"); - if (sizeof(tagint) != 4) + if (sizeof(tagint) != 4) error->all(FLERR,"Fix client/md requires 4-byte atom IDs"); if (strcmp(update->unit_style,"real") == 0) units = REAL; @@ -306,7 +306,7 @@ void FixClientMD::receive_fev(int vflag) } eng = econvert * cs->unpack_double(ENERGY); - + if (vflag) { double *v = (double *) cs->unpack(PRESSURE); diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp index 329ce1fbd9..e9bff7d38a 100644 --- a/src/MESSAGE/message.cpp +++ b/src/MESSAGE/message.cpp @@ -51,13 +51,13 @@ void Message::command(int narg, char **arg) strcmp(arg[2],"mpi/two") == 0) { if (narg != 4) error->all(FLERR,"Illegal message command"); lmp->cslib = new CSlib(clientserver-1,arg[2],arg[3],&world); - + } else if (strcmp(arg[2],"mpi/one") == 0) { if (narg != 3) error->all(FLERR,"Illegal message command"); - if (!lmp->cscomm) + if (!lmp->cscomm) error->all(FLERR,"Message mpi/one mode, but -mpi cmdline arg not used"); lmp->cslib = new CSlib(clientserver-1,arg[2],&lmp->cscomm,&world); - + } else error->all(FLERR,"Illegal message command"); // perform initial handshake between client and server @@ -75,16 +75,16 @@ void Message::command(int narg, char **arg) int *fieldID,*fieldtype,*fieldlen; int msgID = cs->recv(nfield,fieldID,fieldtype,fieldlen); if (msgID != 0) error->one(FLERR,"Bad initial client/server handshake"); - + } else { int nfield; int *fieldID,*fieldtype,*fieldlen; int msgID = cs->recv(nfield,fieldID,fieldtype,fieldlen); if (msgID != 0) error->one(FLERR,"Bad initial client/server handshake"); char *pstr = cs->unpack_string(1); - if (strcmp(pstr,arg[1]) != 0) + if (strcmp(pstr,arg[1]) != 0) error->one(FLERR,"Mismatch in client/server protocol"); - + cs->send(0,0); } } diff --git a/src/MESSAGE/server_mc.cpp b/src/MESSAGE/server_mc.cpp index 8a7344e86b..8e9a297912 100644 --- a/src/MESSAGE/server_mc.cpp +++ b/src/MESSAGE/server_mc.cpp @@ -128,7 +128,7 @@ void ServerMC::loop() update->nsteps = nsteps; update->firststep = update->ntimestep; update->laststep = update->ntimestep + nsteps; - + update->integrate->setup(1); update->integrate->run(nsteps); diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp index aa771b7d46..8debd3a987 100644 --- a/src/MESSAGE/server_md.cpp +++ b/src/MESSAGE/server_md.cpp @@ -100,7 +100,7 @@ void ServerMD::loop() if (msgID < 0) break; // SETUP receive at beginning of each run - // required fields: DIM, PERIODICTY, ORIGIN, BOX, + // required fields: DIM, PERIODICTY, ORIGIN, BOX, // NATOMS, NTYPES, TYPES, COORDS // optional fields: others in enum above @@ -152,7 +152,7 @@ void ServerMD::loop() } else error->all(FLERR,"Server md setup field unknown"); } - if (dim == 0 || !periodicity || !origin || !box || + if (dim == 0 || !periodicity || !origin || !box || natoms < 0 || ntypes < 0 || !types || !coords) error->all(FLERR,"Required server md setup field not received"); @@ -164,8 +164,8 @@ void ServerMD::loop() // reset box, global and local // reset proc decomposition - - if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) && + + if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) && domain->triclinic == 0) error->all(FLERR,"Server md is not initialized for a triclinic box"); @@ -194,7 +194,7 @@ void ServerMD::loop() int ntotal; MPI_Allreduce(&atom->nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); - if (ntotal != natoms) + if (ntotal != natoms) error->all(FLERR,"Server md atom count does not match client"); atom->map_init(); @@ -247,7 +247,7 @@ void ServerMD::loop() // reset global/local box like FixDeform at end_of_step() if (origin && box) { - if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) && + if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) && domain->triclinic == 0) error->all(FLERR,"Server md is not initialized for a triclinic box"); box_change(origin,box); @@ -348,7 +348,7 @@ void ServerMD::send_fev(int msgID) CSlib *cs = (CSlib *) lmp->cslib; cs->send(msgID,3); - + double *forces = NULL; if (atom->nlocal) { if (units != REAL) forces = &atom->f[0][0]; @@ -370,7 +370,7 @@ void ServerMD::send_fev(int msgID) MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world); engall *= econvert; cs->pack_double(ENERGY,engall); - + double v[6],vall[6]; for (int i = 0; i < 6; i++) v[i] = force->pair->virial[i]; diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index a01878bffd..41cfcede34 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -366,7 +366,7 @@ void FixPOEMS::init() int pflag = 0; for (i = 0; i < modify->nfix; i++) { if (strcmp(modify->fix[i]->style,"poems") == 0) pflag = 1; - if (pflag && (modify->fmask[i] & POST_FORCE) && + if (pflag && (modify->fmask[i] & POST_FORCE) && !modify->fix[i]->rigid_flag) { char str[128]; snprintf(str,128,"Fix %s alters forces after fix poems",modify->fix[i]->id); diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index d119083a3b..d235b06dc0 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -44,7 +44,7 @@ using namespace FixConst; FixHyperGlobal::FixHyperGlobal(LAMMPS *lmp, int narg, char **arg) : FixHyper(lmp, narg, arg), blist(NULL), xold(NULL), tagold(NULL) { - if (atom->map_style == 0) + if (atom->map_style == 0) error->all(FLERR,"Fix hyper/global command requires atom map"); if (narg != 7) error->all(FLERR,"Illegal fix hyper/global command"); @@ -392,7 +392,7 @@ void FixHyperGlobal::grow_bond() maxbond += DELTA; if (maxbond < 0 || maxbond > MAXSMALLINT) error->one(FLERR,"Fix hyper/local per-processor bond count is too big"); - blist = (OneBond *) + blist = (OneBond *) memory->srealloc(blist,maxbond*sizeof(OneBond),"hyper/local:blist"); } @@ -429,7 +429,7 @@ double FixHyperGlobal::compute_vector(int i) // i = 7 = max bond length during this run // i = 8 = cummulative hyper time since fix created - // i = 9 = cummulative # of event timesteps since fix created + // i = 9 = cummulative # of event timesteps since fix created // i = 10 = cummulative # of atoms in events since fix created if (i == 0) return outvec[1]; @@ -478,7 +478,7 @@ double FixHyperGlobal::query(int i) { if (i == 1) return compute_vector(8); // cummulative hyper time if (i == 2) return compute_vector(9); // nevent - if (i == 3) return compute_vector(10); // nevent_atom + if (i == 3) return compute_vector(10); // nevent_atom if (i == 4) return compute_vector(4); // ave bonds/atom if (i == 5) return compute_vector(6); // maxdrift if (i == 6) return compute_vector(7); // maxbondlen diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index d4fa08f261..25dd3d72af 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -54,7 +54,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : // local index vs global ID in same variable // maybe need to declare them all tagint, not int - if (atom->map_style == 0) + if (atom->map_style == 0) error->all(FLERR,"Fix hyper/local command requires atom map"); if (sizeof(tagint) != sizeof(int)) @@ -81,7 +81,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : alpha_user = force->numeric(FLERR,arg[8]); boosttarget = force->numeric(FLERR,arg[9]); - if (cutbond < 0.0 || qfactor < 0.0 || vmax < 0.0 || + if (cutbond < 0.0 || qfactor < 0.0 || vmax < 0.0 || tequil <= 0.0 || dcut <= 0.0 || alpha_user <= 0.0 || boosttarget < 1.0) error->all(FLERR,"Illegal fix hyper/local command"); @@ -107,7 +107,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : histo_count = force->inumeric(FLERR,arg[iarg+2]); histo_delta = force->numeric(FLERR,arg[iarg+3]); histo_print = force->inumeric(FLERR,arg[iarg+4]); - if (histo_every <= 0 || histo_count % 2 || + if (histo_every <= 0 || histo_count % 2 || histo_delta <= 0.0 || histo_print <= 0) error->all(FLERR,"Illegal fix hyper/local command"); iarg += 5; @@ -276,16 +276,16 @@ void FixHyperLocal::init() // warn if no drift distance added to cutghost if (firstflag) { - double cutghost; - if (force->pair) + double cutghost; + if (force->pair) cutghost = MAX(force->pair->cutforce+neighbor->skin,comm->cutghostuser); - else + else cutghost = comm->cutghostuser; - - if (cutghost < dcut) + + if (cutghost < dcut) error->all(FLERR,"Fix hyper/local bond cutoff exceeds ghost atom range - " "use comm_modify cutoff command"); - if (cutghost < dcut+cutbond/2.0 && me == 0) + if (cutghost < dcut+cutbond/2.0 && me == 0) error->warning(FLERR,"Fix hyper/local ghost atom range " "may not allow for atom drift between events"); } @@ -371,8 +371,8 @@ void FixHyperLocal::pre_neighbor() missing_coeff += bonds[i][m].boostcoeff; if (lostbond != IGNORE) { char str[128]; - sprintf(str,"Fix hyper/local bond info missing for bond " - TAGINT_FORMAT "," TAGINT_FORMAT + sprintf(str,"Fix hyper/local bond info missing for bond " + TAGINT_FORMAT "," TAGINT_FORMAT " with coeff %g at step " BIGINT_FORMAT, atom->tag[i],bonds[i][m].jtag,bonds[i][m].boostcoeff, update->ntimestep); @@ -520,7 +520,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) i = old2now[iold]; emax = maxstrain[i]; - + for (jj = 0; jj < jnum; jj++) { jold = jlist[jj]; j = old2now[jold]; @@ -722,13 +722,13 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) if (me == 0) { if (screen) { fprintf(screen,"Histogram of bias coeffs:\n"); - for (i = 0; i < histo_count+2; i++) + for (i = 0; i < histo_count+2; i++) fprintf(screen," %g",1.0*allhisto[i]/total); fprintf(screen,"\n"); } if (logfile) { fprintf(logfile,"Histogram of bias coeffs:\n"); - for (i = 0; i < histo_count+2; i++) + for (i = 0; i < histo_count+2; i++) fprintf(logfile," %g",1.0*allhisto[i]/total); fprintf(logfile,"\n"); } @@ -790,7 +790,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) if (checkcoeff && update->ntimestep % checkcoeff_every == 0) { int jb,jbonds; - + for (i = 0; i < nlocal; i++) { nbond = numbond[i]; for (m = 0; m < nbond; m++) { @@ -802,9 +802,9 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) jbonds = numbond[j]; for (jb = 0; jb < jbonds; jb++) if (bonds[j][jb].jtag == itag) break; - if (jb == jbonds) + if (jb == jbonds) error->one(FLERR,"Fix hyper/local could not find duplicate bond"); - if (bonds[i][m].boostcoeff != bonds[j][jb].boostcoeff) + if (bonds[i][m].boostcoeff != bonds[j][jb].boostcoeff) checkcoeff_count++; } } @@ -885,7 +885,7 @@ void FixHyperLocal::build_bond_list(int natom) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - + while (1) { bonds = (OneBond **) memory->create(bonds,nmax,maxbondperatom, "hyper/local:bonds"); @@ -941,7 +941,7 @@ void FixHyperLocal::build_bond_list(int natom) nbond++; continue; } - + bonds[i][nbond].r0 = sqrt(rsq); bonds[i][nbond].jtag = tag[j]; bonds[i][nbond].j = j; @@ -998,7 +998,7 @@ void FixHyperLocal::build_bond_list(int natom) /* ---------------------------------------------------------------------- */ -int FixHyperLocal::pack_forward_comm(int n, int *list, double *buf, +int FixHyperLocal::pack_forward_comm(int n, int *list, double *buf, int /* pbc_flag */, int * /* pbc */) { int i,j,m; @@ -1233,7 +1233,7 @@ double FixHyperLocal::compute_vector(int i) // i = 9 = average bias potential for all bonds during this run // i = 10 = max bias potential for any bond during this run // i = 11 = min bias potential for any bond during this run - // i = 12 = max dist from my box of any ghost atom with + // i = 12 = max dist from my box of any ghost atom with // maxstain < qfactor during this run // i = 13 = max dist from my box of any ghost atom with // any maxstrain during this run @@ -1245,7 +1245,7 @@ double FixHyperLocal::compute_vector(int i) // i = 18 = count of non-matching bias coefficients found during this run // i = 19 = cummulative hyper time - // i = 20 = cummulative # of event timesteps since fix created + // i = 20 = cummulative # of event timesteps since fix created // i = 21 = cummulative # of atoms in events since fix created // i = 22 = cummulative # of new bonds formed since fix created @@ -1394,7 +1394,7 @@ double FixHyperLocal::query(int i) { if (i == 1) return compute_vector(19); // cummulative hyper time if (i == 2) return compute_vector(20); // nevent - if (i == 3) return compute_vector(21); // nevent_atom + if (i == 3) return compute_vector(21); // nevent_atom if (i == 4) return compute_vector(3); // ave bonds/atom if (i == 5) return compute_vector(6); // maxdrift if (i == 6) return compute_vector(7); // maxbondlen diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index 967101837e..147e3ef1ef 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -82,7 +82,7 @@ class FixHyperLocal : public FixHyper { double allboost; // sum of boostcoeff on all bonds on this step int nnewbond; // running tally of number of new bonds created - int maxbondperatom; // max # of bonds any atom ever has + int maxbondperatom; // max # of bonds any atom ever has int commflag; // flag for communication mode int nevent; // # of events that trigger bond rebuild int nevent_atom; // # of atoms that experienced an event @@ -115,7 +115,7 @@ class FixHyperLocal : public FixHyper { double **xold; // coords of owned+ghost atoms when bonds created tagint *tagold; // global IDs of owned+ghost atoms when b created - + int maxold; // allocated size of old2now int maxbond; // allocated size of bonds int old_nall; // nlocal+nghost when old2now was last setup diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 89409d63fc..22940de221 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -40,7 +40,7 @@ enum{NOHYPER,GLOBAL,LOCAL}; /* ---------------------------------------------------------------------- */ -Hyper::Hyper(LAMMPS *lmp) : +Hyper::Hyper(LAMMPS *lmp) : Pointers(lmp), dumplist(NULL) {} @@ -73,7 +73,7 @@ void Hyper::command(int narg, char **arg) // total # of timesteps must be multiple of t_event - if (t_event <= 0) + if (t_event <= 0) error->all(FLERR,"Invalid t_event in hyper command"); if (nsteps % t_event) error->all(FLERR,"Hyper nsteps must be multiple of t_event"); @@ -209,7 +209,7 @@ void Hyper::command(int narg, char **arg) dynamics(t_event,time_dynamics); fix_event->store_state_quench(); quench(0); - + ecount = compute_event->all_events(); if (ecount) { @@ -226,7 +226,7 @@ void Hyper::command(int narg, char **arg) fix_event->store_event(); if (hyperenable) fix_hyper->build_bond_list(ecount); } - + fix_event->restore_state_quench(); istep = update->ntimestep - update->beginstep; } @@ -519,7 +519,7 @@ void Hyper::options(int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command"); dumpflag = 1; int idump = output->find_dump(arg[iarg+1]); - if (idump < 0) + if (idump < 0) error->all(FLERR,"Dump ID in hyper command does not exist"); memory->grow(dumplist,ndump+1,"hyper:dumplist"); dumplist[ndump++] = idump; diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h index b606330f11..e29ddac135 100644 --- a/src/RIGID/fix_ehex.h +++ b/src/RIGID/fix_ehex.h @@ -75,7 +75,7 @@ class FixEHEX : public Fix { /* ERROR/WARNING messages: -E: Illegal fix ehex command: wrong number of parameters +E: Illegal fix ehex command: wrong number of parameters UNDOCUMENTED @@ -87,11 +87,11 @@ E: Region ID for fix ehex does not exist Self-explanatory. -E: Illegal fix ehex keyword +E: Illegal fix ehex keyword UNDOCUMENTED -E: You can only use the keyword 'com' together with the keyword 'constrain' +E: You can only use the keyword 'com' together with the keyword 'constrain' UNDOCUMENTED diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h index a0405bbdcc..48edaef379 100644 --- a/src/RIGID/fix_rattle.h +++ b/src/RIGID/fix_rattle.h @@ -79,7 +79,7 @@ class FixRattle : public FixShake { /* ERROR/WARNING messages: -W: Fix rattle should come after all other integration fixes +W: Fix rattle should come after all other integration fixes UNDOCUMENTED @@ -88,15 +88,15 @@ E: Rattle determinant = 0.0 The determinant of the matrix being solved for a single cluster specified by the fix rattle command is numerically invalid. -E: Rattle failed +E: Rattle failed UNDOCUMENTED -E: Coordinate constraints are not satisfied up to desired tolerance +E: Coordinate constraints are not satisfied up to desired tolerance UNDOCUMENTED -E: Velocity constraints are not satisfied up to desired tolerance +E: Velocity constraints are not satisfied up to desired tolerance UNDOCUMENTED diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 39c49ca1c4..8fa43b89ce 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -174,7 +174,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) : MPI_Allreduce(&vmin,&minval,1,MPI_INT,MPI_MIN,world); molecule = new tagint[nlocal]; for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit) + if (mask[i] & groupbit) molecule[i] = (tagint)((tagint)value[i] - minval + 1); delete[] value; } else error->all(FLERR,"Unsupported fix rigid custom property"); @@ -727,7 +727,7 @@ void FixRigid::init() int rflag = 0; for (i = 0; i < modify->nfix; i++) { if (modify->fix[i]->rigid_flag) rflag = 1; - if (rflag && (modify->fmask[i] & POST_FORCE) && + if (rflag && (modify->fmask[i] & POST_FORCE) && !modify->fix[i]->rigid_flag) { char str[128]; snprintf(str,128,"Fix %s alters forces after fix rigid",modify->fix[i]->id); @@ -2639,7 +2639,7 @@ int FixRigid::modify_param(int narg, char **arg) else error->all(FLERR,"Illegal fix_modify command"); // reset fix mask - // must do here and not in init, + // must do here and not in init, // since modify.cpp::init() uses fix masks before calling fix::init() for (int i = 0; i < modify->nfix; i++) diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 44e1870e0a..fb185d7702 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -566,7 +566,7 @@ void FixRigidSmall::init() int rflag = 0; for (i = 0; i < modify->nfix; i++) { if (modify->fix[i]->rigid_flag) rflag = 1; - if (rflag && (modify->fmask[i] & POST_FORCE) && + if (rflag && (modify->fmask[i] & POST_FORCE) && !modify->fix[i]->rigid_flag) { char str[128]; snprintf(str,128,"Fix %s alters forces after fix rigid",modify->fix[i]->id); @@ -3430,7 +3430,7 @@ int FixRigidSmall::modify_param(int narg, char **arg) else error->all(FLERR,"Illegal fix_modify command"); // reset fix mask - // must do here and not in init, + // must do here and not in init, // since modify.cpp::init() uses fix masks before calling fix::init() for (int i = 0; i < modify->nfix; i++) diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 6f8114042e..18682fdb9f 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -414,7 +414,7 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double compute the mechanical force due to the dmi interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinDmi::compute_dmi_mech(int i, int j, double rsq, double /*eij*/[3], +void PairSpinDmi::compute_dmi_mech(int i, int j, double rsq, double /*eij*/[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 72a4c0d7de..8cd9d33abd 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -134,7 +134,7 @@ void PairSpinExchange::coeff(int narg, char **arg) count++; } } - + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); } @@ -395,7 +395,7 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], compute the mechanical force due to the exchange interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double eij[3], +void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index b305590729..67bf33e751 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -456,7 +456,7 @@ void FixIntel::pair_init_check(const bool cdmessage) " exclusions with Intel"); } #endif - + int need_tag = 0; if (atom->molecular) need_tag = 1; diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h index a01ed18bfe..3810b57355 100644 --- a/src/USER-INTEL/fix_intel.h +++ b/src/USER-INTEL/fix_intel.h @@ -83,7 +83,7 @@ class FixIntel : public Fix { } inline void set_reduce_flag() { if (_nthreads > 1) _need_reduce = 1; } inline int lrt() { - if (force->kspace_match("pppm/intel", 0) && update->whichflag == 1) + if (force->kspace_match("pppm/intel", 0) && update->whichflag == 1) return _lrt; else return 0; } @@ -104,7 +104,7 @@ class FixIntel : public Fix { int _pair_intel_count, _pair_hybrid_flag; // These should be removed in subsequent update w/ simpler hybrid arch int _pair_hybrid_zero, _hybrid_nonpair, _zero_master; - + public: inline int* get_overflow_flag() { return _overflow_flag; } inline int* get_off_overflow_flag() { return _off_overflow_flag; } @@ -215,7 +215,7 @@ class FixIntel : public Fix { _alignvar(double _stopwatch_offload_pair[1],64); void _sync_main_arrays(const int prereverse); - + template void reduce_results(ft * _noalias const f_in); @@ -512,13 +512,13 @@ issues. Please use 14.0.1.106 or 15.1.133 or later. E: Currently, cannot offload more than one intel style with hybrid. -Currently, when using offload, hybrid pair styles can only use the intel +Currently, when using offload, hybrid pair styles can only use the intel suffix for one of the pair styles. E: Cannot yet use hybrid styles with Intel offload. The hybrid pair style configuration is not yet supported when using offload -within the Intel package. Support is limited to hybrid/overlay or a hybrid +within the Intel package. Support is limited to hybrid/overlay or a hybrid style that does not require a skip list. W: Leaving a core/node free can improve performance for offload @@ -564,7 +564,7 @@ atoms throughout the simulation. E: Intel package requires fdotr virial with newton on. This error can occur with a hybrid pair style that mixes styles that are -incompatible with the newton pair setting turned on. Try turning the +incompatible with the newton pair setting turned on. Try turning the newton pair setting off. E: Add -DLMP_INTEL_NBOR_COMPAT to build for special_bond exclusions with Intel diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp index b7026f90b7..c0995b6a9c 100644 --- a/src/USER-INTEL/intel_buffers.cpp +++ b/src/USER-INTEL/intel_buffers.cpp @@ -255,7 +255,7 @@ void IntelBuffers::free_list_local() #endif lmp->memory->destroy(cnumneigh); } - + #ifdef _LMP_INTEL_OFFLOAD if (_off_map_ilist != NULL) { const int * ilist = _off_map_ilist; @@ -295,7 +295,7 @@ void IntelBuffers::grow_data3(NeighList *list, { const int size = list->get_maxlocal(); int list_num; - for (list_num = 0; list_num < _n_list_ptrs; list_num++) + for (list_num = 0; list_num < _n_list_ptrs; list_num++) if (_neigh_list_ptrs[list_num].list_ptr == (void*)list) break; if (list_num == _n_list_ptrs) { if (_n_list_ptrs == _max_list_ptrs) { diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h index 178a20c6e1..2515e47c52 100644 --- a/src/USER-INTEL/intel_preprocess.h +++ b/src/USER-INTEL/intel_preprocess.h @@ -146,7 +146,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, } #else - + #define IP_PRE_edge_align(n, esize) \ #endif diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp index 5149b26f2f..db4b0c50a4 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp @@ -482,7 +482,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, #endif } } - + #ifndef _LMP_INTEL_OFFLOAD if (exclude) { int alln = n; @@ -515,7 +515,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, } } #endif - + int ns = n - maxnbors; int alln = n; atombin[i] = ns; diff --git a/src/USER-INTEL/npair_halffull_newton_intel.cpp b/src/USER-INTEL/npair_halffull_newton_intel.cpp index 93a1a97923..8248f2257a 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.cpp +++ b/src/USER-INTEL/npair_halffull_newton_intel.cpp @@ -61,7 +61,7 @@ void NPairHalffullNewtonIntel::build_t(NeighList *list, const int * _noalias const numneigh_full = list->listfull->numneigh; const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh; - + #if defined(_OPENMP) #pragma omp parallel #endif @@ -148,7 +148,7 @@ void NPairHalffullNewtonIntel::build_t3(NeighList *list, int *numhalf) const int * _noalias const numneigh_full = numhalf; const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh; - + int packthreads = 1; if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads; diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp index a1c0785d4c..e20c437cb7 100644 --- a/src/USER-INTEL/npair_intel.cpp +++ b/src/USER-INTEL/npair_intel.cpp @@ -72,7 +72,7 @@ void NPairIntel::copy_cutsq_info(IntelBuffers *buffers) { if (cutneighghostsq) use_ghost_cut = 1; buffers->set_ntypes(tp1, use_ghost_cut); - + flt_t **cutneighsqb = buffers->get_cutneighsq(); for (int i = 1; i <= atom->ntypes; i++) for (int j = 1; j <= atom->ntypes; j++) @@ -116,7 +116,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, #ifdef _LMP_INTEL_OFFLOAD if (offload_noghost && offload) nall_t = atom->nlocal; #endif - + const int pack_width = _fix->nbor_pack_width(); const ATOM_T * _noalias const x = buffers->get_x(); @@ -146,7 +146,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, int ** _noalias const firstneigh = list->firstneigh; int * _noalias const numneigh = list->numneigh; int * _noalias const cnumneigh = buffers->cnumneigh(); - + const int nstencil = this->nstencil; const int * _noalias const stencil = this->stencil; const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0]; @@ -204,7 +204,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, } } const int special_bound = sb; - + #ifdef _LMP_INTEL_OFFLOAD const int * _noalias const binhead = this->binhead; const int * _noalias const bins = this->bins; @@ -547,7 +547,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, j = -j - 1; } else ofind_special(which, special, nspecial, i, tag[j]); - + if (which) { j = j ^ (which << SBBITS); if (which < special_bound) addme = 0; @@ -562,7 +562,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, if (THREE) { alln = n2; n2 = pack_offset + maxnbors; - + #if defined(LMP_SIMD_COMPILER) #pragma vector aligned #ifdef LMP_INTEL_NBOR_COMPAT @@ -592,7 +592,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, } } } - + #ifndef _LMP_INTEL_OFFLOAD if (exclude) { neighptr2 = neighptr; @@ -643,7 +643,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, n += pack_width; } #endif - + for (int u = pack_offset + maxnbors; u < n2; u++) { #ifdef LMP_INTEL_3BODY_FAST neighptr[n] = neighptr2[u]; diff --git a/src/USER-INTEL/npair_intel.h b/src/USER-INTEL/npair_intel.h index e47687abea..6d4e01462f 100644 --- a/src/USER-INTEL/npair_intel.h +++ b/src/USER-INTEL/npair_intel.h @@ -76,7 +76,7 @@ class NPairIntel : public NPair { NPairIntel(class LAMMPS *); ~NPairIntel(); virtual void copy_neighbor_info(); - + #ifdef _LMP_INTEL_OFFLOAD void grow_stencil(); #endif @@ -86,7 +86,7 @@ class NPairIntel : public NPair { template void copy_cutsq_info(IntelBuffers *); - + template void bin_newton(const int, NeighList *, IntelBuffers *, const int, const int, const int offload_end = 0); diff --git a/src/USER-INTEL/npair_skip_intel.cpp b/src/USER-INTEL/npair_skip_intel.cpp index 3d2463a0b9..fa202d5da1 100644 --- a/src/USER-INTEL/npair_skip_intel.cpp +++ b/src/USER-INTEL/npair_skip_intel.cpp @@ -109,7 +109,7 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, int my_inum = ifrom; _inum_starts[tid] = ifrom; - + // loop over parent full list for (int ii = ifrom; ii < ito; ii++) { const int i = ilist_skip[ii]; @@ -131,7 +131,7 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int j = joriginal & NEIGHMASK; if (!ijskip[itype][type[j]]) neighptr[n++] = joriginal; } - numhalf[my_inum] = n; + numhalf[my_inum] = n; for (int jj = jnumhalf; jj < jnum; jj++) { const int joriginal = jlist[jj]; diff --git a/src/USER-INTEL/npair_skip_intel.h b/src/USER-INTEL/npair_skip_intel.h index e3277708d5..6bb3dfa5d0 100644 --- a/src/USER-INTEL/npair_skip_intel.h +++ b/src/USER-INTEL/npair_skip_intel.h @@ -46,7 +46,7 @@ class NPairSkipIntel : public NPair { ~NPairSkipIntel(); virtual void copy_neighbor_info(); void build(class NeighList *); - + protected: FixIntel *_fix; int *_inum_starts, *_inum_counts, *_full_props; diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h index 8a319536de..95e054fc0f 100644 --- a/src/USER-INTEL/pair_airebo_intel.h +++ b/src/USER-INTEL/pair_airebo_intel.h @@ -110,7 +110,7 @@ path and name are correct. E: Cannot yet use airebo/intel with hybrid. Pair style airebo/intel cannot currently be used as part of a hybrid -pair style (with the exception of hybrid/overlay). +pair style (with the exception of hybrid/overlay). */ diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp index 3954d559e1..f82f4c1c7a 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp @@ -204,7 +204,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag, acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5; if (EFLAG || vflag) oevdwl = oecoul = ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0; - if (NEWTON_PAIR == 0 && inum != nlocal) + if (NEWTON_PAIR == 0 && inum != nlocal) memset(f_start, 0, f_stride * sizeof(FORCE_T)); // loop over neighbors of my atoms diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp index 9baa64e8e0..5d67a60c4b 100644 --- a/src/USER-INTEL/pair_dpd_intel.cpp +++ b/src/USER-INTEL/pair_dpd_intel.cpp @@ -521,7 +521,7 @@ void PairDPDIntel::pack_force_const(ForceConst &fc, } } if (mytypes > 1 || atom->molecular) _onetype = 0; - + for (int i = 0; i < 4; i++) { fc.special_lj[i] = force->special_lj[i]; fc.special_lj[0] = 1.0; diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp index f3fa8dd15d..59455bcf52 100644 --- a/src/USER-INTEL/pppm_intel.cpp +++ b/src/USER-INTEL/pppm_intel.cpp @@ -586,7 +586,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers) if (force->newton_pair) zl += atom->nghost; memset(f, 0, zl * sizeof(FORCE_T)); } - + #if defined(_OPENMP) #pragma omp parallel default(none) \ shared(nlocal, nthr) if(!_use_lrt) @@ -737,7 +737,7 @@ void PPPMIntel::fieldforce_ad(IntelBuffers *buffers) if (force->newton_pair) zl += atom->nghost; memset(f, 0, zl * sizeof(FORCE_T)); } - + #if defined(_OPENMP) #pragma omp parallel default(none) \ shared(nlocal, nthr) if(!_use_lrt) diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp index d4a47a4f48..b099ead8d5 100644 --- a/src/USER-MEAMC/meam_impl.cpp +++ b/src/USER-MEAMC/meam_impl.cpp @@ -34,12 +34,12 @@ MEAM::MEAM(Memory* mem) maxneigh = 0; scrfcn = dscrfcn = fcpair = NULL; - + neltypes = 0; for (int i = 0; i < maxelt; i++) { - Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] = - beta1_meam[i]= beta2_meam[i] = beta3_meam[i] = - t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] = + Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] = + beta1_meam[i]= beta2_meam[i] = beta3_meam[i] = + t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] = rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] = 0.0; for (int j = 0; j < maxelt; j++) { lattce_meam[i][j] = FCC; diff --git a/src/USER-MISC/compute_stress_mop.h b/src/USER-MISC/compute_stress_mop.h index 2047d1d54f..07bb774148 100644 --- a/src/USER-MISC/compute_stress_mop.h +++ b/src/USER-MISC/compute_stress_mop.h @@ -56,47 +56,47 @@ namespace LAMMPS_NS { #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 stress/mop incompatible with simulation dimension - + Compute stress/mop only works with 3D simulations. - + E: Compute stress/mop incompatible with triclinic simulation box - + Self-explanatory. - + E: Compute stress/mop requires a fixed simulation box - + Compute stress/mop is not compatible with any change of volume or shape or boundary conditions of the simulation box. - + E: No pair style is defined for compute stress/mop - + Self-explanatory. Compute stress/mop requires the definition of a pair style. - + E: Pair style does not support compute stress/mop - + The pair style does not have a single() function, so it can not be invoked by compute stress/mop. - + W: compute stress/mop does not account for bond potentials - + W: compute stress/mop does not account for angle potentials - + W: compute stress/mop does not account for dihedral potentials - + W: compute stress/mop does not account for improper potentials - + W: compute stress/mop does not account for kspace contributions - + Compute stress/mop only accounts for pairwise additive interactions for the computation of local stress tensor components. - + */ diff --git a/src/USER-MISC/compute_stress_mop_profile.h b/src/USER-MISC/compute_stress_mop_profile.h index 0ab774f3db..d86237b0bd 100644 --- a/src/USER-MISC/compute_stress_mop_profile.h +++ b/src/USER-MISC/compute_stress_mop_profile.h @@ -70,43 +70,43 @@ namespace LAMMPS_NS { command-line option when running LAMMPS to see the offending line. E: Compute stress/mop/profile incompatible with simulation dimension - + Compute stress/mop/profile only works with 3D simulations. - + E: Compute stress/mop/profile incompatible with triclinic simulation box - + Self-explanatory. - + E: Compute stress/mop/profile requires a fixed simulation box - + Compute stress/mop/profile is not compatible with any change of volume or shape or boundary conditions of the simulation box. - + E: No pair style is defined for compute stress/mop/profile - + Self-explanatory. Compute stress/mop/profile requires the definition of a pair style. - + E: Pair style does not support compute stress/mop/profile - + The pair style does not have a single() function, so it can not be invoked by compute stress/mop/profile. - + E: Origin of bins for compute stress/mop/profile is out of bounds - + Self-explanatory. - + W: compute stress/mop/profile does not account for bond potentials - + W: compute stress/mop/profile does not account for angle potentials - + W: compute stress/mop/profile does not account for dihedral potentials - + W: compute stress/mop/profile does not account for improper potentials - + W: compute stress/mop/profile does not account for kspace contributions - + Compute stress/mop/profile only accounts for pairwise additive interactions for the computation of local stress tensor components. - + */ diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index 7345bcdad1..963364d289 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -454,7 +454,7 @@ DihedralTableCut::~DihedralTableCut() void DihedralTableCut::compute(int eflag, int vflag) { - + int i1,i2,i3,i4,i,j,k,n,type; double edihedral; double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; @@ -704,12 +704,12 @@ void DihedralTableCut::compute(int eflag, int vflag) double gptt = 0; if ( acos(costh12) > aat_theta0_1[type]) { - gt *= 1-da1*da1/dtheta/dtheta; + gt *= 1-da1*da1/dtheta/dtheta; gpt = -aat_k[type]*2*da1/dtheta/dtheta; } if ( acos(costh23) > aat_theta0_1[type]) { - gtt *= 1-da2*da2/dtheta/dtheta; + gtt *= 1-da2*da2/dtheta/dtheta; gptt = -aat_k[type]*2*da2/dtheta/dtheta; } @@ -717,7 +717,7 @@ void DihedralTableCut::compute(int eflag, int vflag) for (i = 0; i < 4; i++) for (j = 0; j < 3; j++) - fabcd[i][j] -= - gt*gtt*fpphi*dphidr[i][j] + fabcd[i][j] -= - gt*gtt*fpphi*dphidr[i][j] - gt*gptt*fphi*dthetadr[1][i][j] + gpt*gtt*fphi*dthetadr[0][i][j]; // apply force to each of 4 atoms diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index 75edd42102..e9583032fe 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -85,7 +85,7 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag) double rsq,r,rhosq,exp1,exp2,r6,r8; double frho,sumC,sumC2,sumCff,fsum,rdsq; int *ilist,*jlist,*numneigh,**firstneigh; - + evdwl = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -121,7 +121,7 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag) // rho^2 = r^2 - (n,r) = r^2 - z^2 rhosq = delx*delx + dely*dely; rsq = rhosq + delz*delz; - + if (rsq < cutsq[itype][jtype]) { int iparam_ij = elem2param[map[itype]][map[jtype]]; @@ -137,7 +137,7 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag) exp2 = exp(-rdsq); // note that f(rho_ij) equals f(rho_ji) as normals are all along z - sumC = p.C0+p.C2*rdsq+p.C4*rdsq*rdsq; + sumC = p.C0+p.C2*rdsq+p.C4*rdsq*rdsq; sumC2 = (2*p.C2+4*p.C4*rdsq)*p.delta2inv; frho = exp2*sumC; sumCff = p.C + 2*frho; @@ -221,9 +221,9 @@ void PairKolmogorovCrespiZ::settings(int narg, char **arg) void PairKolmogorovCrespiZ::coeff(int narg, char **arg) { - int i,j,n; + int i,j,n; - if (narg != 3 + atom->ntypes) + if (narg != 3 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); @@ -262,7 +262,7 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg) read_file(arg[2]); - + double cut_one = cut_global; int count = 0; @@ -407,7 +407,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename) params[nparams].S = atof(words[10]); // energies in meV further scaled by S - double meV = 1.0e-3*params[nparams].S; + double meV = 1.0e-3*params[nparams].S; params[nparams].C *= meV; params[nparams].A *= meV; params[nparams].C0 *= meV; diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp index e6f174e811..4cd21b1dbe 100644 --- a/src/USER-MISC/pair_lj_mdf.cpp +++ b/src/USER-MISC/pair_lj_mdf.cpp @@ -82,7 +82,7 @@ void PairLJMDF::compute(int eflag, int vflag) firstneigh = list->firstneigh; // loop over neighbors of my atoms - + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; xtmp = x[i][0]; @@ -109,7 +109,7 @@ void PairLJMDF::compute(int eflag, int vflag) forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); if (rsq > cut_inner_sq[itype][jtype]) { - philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); rr = sqrt(rsq); dp = (cut[itype][jtype] - cut_inner[itype][jtype]); diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp index dd39002fe4..1fc4644420 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -142,7 +142,7 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag) term3 = term2*term2; term4 = 1.0/(1.0 + term2); term5 = 1.0/(1.0 + 2.0*term2 + term3); - forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; @@ -150,11 +150,11 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag) if (rsq > rsmooth_sq[itype][jtype]) { rcu = r*rsq; rqu = rsq*rsq; - sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; - smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; - // forcebuck6d is -dE/dr*r + // forcebuck6d is -dE/dr*r forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r ebuck6d *= sme; } @@ -167,10 +167,10 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag) arg = alpha_ij[itype][jtype]*r; erfcd = MathSpecial::expmsq(arg); erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); - - forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + + + forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + r*f_shift_ij[itype][jtype]) * r; - + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; } else forcecoul = 0.0; @@ -191,7 +191,7 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag) } else evdwl = 0.0; if (rsq < cut_coulsq) { - ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - + ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - rsq*f_shift_ij[itype][jtype]); if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; @@ -317,7 +317,7 @@ void PairBuck6dCoulGaussDSF::init_style() neighbor->request(this,instance_me); - cut_coulsq = cut_coul * cut_coul; + cut_coulsq = cut_coul * cut_coul; } /* ---------------------------------------------------------------------- @@ -330,7 +330,7 @@ double PairBuck6dCoulGaussDSF::init_one(int i, int j) double cut = MAX(cut_lj[i][j],cut_coul); cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; - + //calculation of smoothing coefficients c0-c5 c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0; rsmooth_sq[i][j] = cut_ljsq[i][j]; @@ -347,7 +347,7 @@ double PairBuck6dCoulGaussDSF::init_one(int i, int j) c5[i][j] = -6.0/denom; rsmooth_sq[i][j] = rsm_sq; } - + // if offset_flag, shift is only invoked if there is not already smoothing if (offset_flag && vdwl_smooth >= 1.0) { double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0); @@ -355,12 +355,12 @@ double PairBuck6dCoulGaussDSF::init_one(int i, int j) double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]); offset[i][j] = buck6d1[i][j]*rexp - term1*term4; } else offset[i][j] = 0.0; - + double erfcd_c = exp(-alpha_ij[i][j]*alpha_ij[i][j]*cut_coul*cut_coul); double erfcc_c = erf(alpha_ij[i][j]*cut_coul); f_shift_ij[i][j] = -erfcc_c/cut_coulsq + 2.0/MY_PIS*alpha_ij[i][j]*erfcd_c/cut_coul; e_shift_ij[i][j] = erfcc_c/cut_coul - f_shift_ij[i][j]*cut_coul; - + cut_ljsq[j][i] = cut_ljsq[i][j]; alpha_ij[j][i] = alpha_ij[i][j]; f_shift_ij[j][i] = f_shift_ij[i][j]; @@ -520,18 +520,18 @@ double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double term3 = term2*term2; term4 = 1.0/(1.0 + term2); term5 = 1.0/(1.0 + 2.0*term2 + term3); - forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; // smoothing term if (rsq > rsmooth_sq[itype][jtype]) { rcu = r*rsq; rqu = rsq*rsq; - sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; - smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; - // forcebuck6d is -dE/dr*r + // forcebuck6d is -dE/dr*r forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r ebuck6d *= sme; } @@ -542,7 +542,7 @@ double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double arg = alpha_ij[itype][jtype]*r; erfcd = MathSpecial::expmsq(arg); erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); - forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + + forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + r*f_shift_ij[itype][jtype]) * r; } else forcecoul = 0.0; @@ -555,7 +555,7 @@ double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double } if (rsq < cut_coulsq) { - phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - + phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - rsq*f_shift_ij[itype][jtype]); eng += phicoul; } diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp index ffeb6fa957..1ca42d864e 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -144,17 +144,17 @@ void PairBuck6dCoulGaussLong::compute(int eflag, int vflag) term3 = term2*term2; term4 = 1.0/(1.0 + term2); term5 = 1.0/(1.0 + 2.0*term2 + term3); - forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; - + // smoothing term if (rsq > rsmooth_sq[itype][jtype]) { rcu = r*rsq; rqu = rsq*rsq; - sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; - smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; // forcebuck6d is -dE/dr*r forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; @@ -172,15 +172,15 @@ void PairBuck6dCoulGaussLong::compute(int eflag, int vflag) arg = alpha_ij[itype][jtype]*r; expa = MathSpecial::expmsq(arg); erfa = 1 - (MathSpecial::my_erfcx(arg) * expa); - + prefactor = qqrd2e*qtmp*q[j]/r; falpha = erfa - EWALD_F*arg*expa; forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha; - + // (q*q/r) * (gauss(alpha_ij) - gauss(alpha_long) ealpha = prefactor * (erfa-erf); - // smoothing term - NOTE: ingnored in special_bonds correction + // smoothing term - NOTE: ingnored in special_bonds correction // since likely rsmooth_sq_c >> d(special) if (rsq > rsmooth_sq_c) { rcu = r*rsq; @@ -191,7 +191,7 @@ void PairBuck6dCoulGaussLong::compute(int eflag, int vflag) ealpha *= sme; } } else forcecoul = 0.0; - + fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv; f[i][0] += delx*fpair; @@ -340,8 +340,8 @@ void PairBuck6dCoulGaussLong::init_style() neighbor->request(this,instance_me); - cut_coulsq = cut_coul * cut_coul; - + cut_coulsq = cut_coul * cut_coul; + //calculation of smoothing coefficients c0_c-c5_c for coulomb smoothing c0_c = c1_c = c2_c = c3_c = c4_c = c5_c = 0.0; rsmooth_sq_c = cut_coulsq; @@ -370,7 +370,7 @@ double PairBuck6dCoulGaussLong::init_one(int i, int j) double cut = MAX(cut_lj[i][j],cut_coul); cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; - + //calculation of smoothing coefficients c0-c5 c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0; rsmooth_sq[i][j] = cut_ljsq[i][j]; @@ -395,7 +395,7 @@ double PairBuck6dCoulGaussLong::init_one(int i, int j) double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]); offset[i][j] = buck6d1[i][j]*rexp - term1*term4; } else offset[i][j] = 0.0; - + cut_ljsq[j][i] = cut_ljsq[i][j]; alpha_ij[j][i] = alpha_ij[i][j]; buck6d1[j][i] = buck6d1[i][j]; @@ -557,18 +557,18 @@ double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, doubl term3 = term2*term2; term4 = 1.0/(1.0 + term2); term5 = 1.0/(1.0 + 2.0*term2 + term3); - forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; // smoothing term if (rsq > rsmooth_sq[itype][jtype]) { rcu = r*rsq; rqu = rsq*rsq; - sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; - smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; - // forcebuck6d is -dE/dr*r + // forcebuck6d is -dE/dr*r forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r ebuck6d *= sme; } @@ -584,12 +584,12 @@ double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, doubl arg = alpha_ij[itype][jtype]*r; expa = MathSpecial::expmsq(arg); erfa = 1 - (MathSpecial::my_erfcx(arg) * expa); - + prefactor = force->qqrd2e * atom->q[i] * atom->q[j] / r; falpha = erfa - EWALD_F*arg*expa; forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha; - + ealpha = prefactor * (erfa-erf); // smoothing term if (rsq > rsmooth_sq_c) { diff --git a/src/USER-PTM/ptm_polar.cpp b/src/USER-PTM/ptm_polar.cpp index d75424e11f..d5dca957be 100644 --- a/src/USER-PTM/ptm_polar.cpp +++ b/src/USER-PTM/ptm_polar.cpp @@ -1,5 +1,5 @@ /******************************************************************************* - * -/_|:|_|_\- + * -/_|:|_|_\- * * This code is a modification of D.L. Theobald's QCP rotation code. * It has been adapted to calculate the polar decomposition of a 3x3 matrix @@ -14,7 +14,7 @@ * USA * * dtheobald@brandeis.edu - * + * * Pu Liu * Johnson & Johnson Pharmaceutical Research and Development, L.L.C. * 665 Stockton Drive @@ -22,7 +22,7 @@ * USA * * pliu24@its.jnj.com - * + * * * If you use this QCP rotation calculation method in a publication, please * reference: @@ -33,7 +33,7 @@ * Acta Crystallographica A 61(4):478-480. * * Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009) - * "Fast determination of the optimal rotational matrix for macromolecular + * "Fast determination of the optimal rotational matrix for macromolecular * superpositions." * Journal of Computational Chemistry 31(7):1561-1563. * @@ -63,7 +63,7 @@ * DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY * THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. * * Source: started anew. * @@ -82,7 +82,7 @@ * * 2016/05/29 QCP method adapted for polar decomposition of a 3x3 matrix, * for use in Polyhedral Template Matching. - * + * ******************************************************************************/ #include @@ -327,7 +327,7 @@ void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coord A[6] += z1 * x2; A[7] += z1 * y2; - A[8] += z1 * z2; + A[8] += z1 * z2; } } diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index 482a5586c7..8d2b69deee 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -65,10 +65,10 @@ void Scafacos::settings(int narg, char **arg) if (strcmp(method,"fmm") == 0) { tolerance_type = FCS_TOLERANCE_TYPE_ENERGY; fmm_tuning_flag = 0; - } else if (strcmp(method,"p3m") == 0 || - strcmp(method,"p2nfft") == 0 || + } else if (strcmp(method,"p3m") == 0 || + strcmp(method,"p2nfft") == 0 || strcmp(method,"ewald") == 0) { - tolerance_type = FCS_TOLERANCE_TYPE_FIELD; + tolerance_type = FCS_TOLERANCE_TYPE_FIELD; } else if (strcmp(method,"direct") == 0) { ; // direct summation has no tolerance type } else { @@ -100,7 +100,7 @@ void Scafacos::init() if (logfile && me == 0) fprintf(logfile, "Setting up ScaFaCoS with solver %s ...\n",method); - if (!atom->q_flag) + if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); if (domain->dimension == 2) @@ -112,7 +112,7 @@ void Scafacos::init() if (atom->natoms > INT_MAX && sizeof(int) != 8) error->all(FLERR,"Scafacos atom count exceeds 2B"); - if (atom->molecular > 0) + if (atom->molecular > 0) error->all(FLERR, "Cannot use Scafacos with molecular charged systems yet"); @@ -140,7 +140,7 @@ void Scafacos::init() } double **x = atom->x; - double *q = atom->q; + double *q = atom->q; int nlocal = atom->nlocal; if (strcmp(method,"fmm") == 0) @@ -164,7 +164,7 @@ void Scafacos::init() result = fcs_tune((FCS)fcs,nlocal,&x[0][0],q); check_result((void*)&result); - // more useful here, since the parameters should be tuned now + // more useful here, since the parameters should be tuned now if (me == 0) fcs_print_parameters((FCS)fcs); } @@ -194,12 +194,12 @@ void Scafacos::compute(int eflag, int vflag) } if (eflag || vflag) ev_setup(eflag,vflag); - else + else { eflag_atom = 0; vflag_global = 0; } - + // grow xpbc, epot, efield if necessary if (nlocal > maxatom || maxatom == 0) { @@ -270,7 +270,7 @@ void Scafacos::compute(int eflag, int vflag) f[i][1] += qone * efield[i][1]; f[i][2] += qone * efield[i][2]; myeng += 0.5 * qone * epot[i]; - } + } if (eflag_atom) { for (int i = 0; i < nlocal; i++) @@ -296,50 +296,50 @@ int Scafacos::modify_param(int narg, char **arg) if (narg < 3) error->all(FLERR, "Illegal kspace_modify command (tolerance)"); if (strcmp(arg[2],"energy") == 0) - tolerance_type = FCS_TOLERANCE_TYPE_ENERGY; + tolerance_type = FCS_TOLERANCE_TYPE_ENERGY; else if (strcmp(arg[2],"energy_rel") == 0) - tolerance_type = FCS_TOLERANCE_TYPE_ENERGY_REL; + tolerance_type = FCS_TOLERANCE_TYPE_ENERGY_REL; else if (strcmp(arg[2],"field") == 0) - tolerance_type = FCS_TOLERANCE_TYPE_FIELD; + tolerance_type = FCS_TOLERANCE_TYPE_FIELD; else if (strcmp(arg[2],"field_rel") == 0) - tolerance_type = FCS_TOLERANCE_TYPE_FIELD_REL; + tolerance_type = FCS_TOLERANCE_TYPE_FIELD_REL; else if (strcmp(arg[2],"potential") == 0) - tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL; + tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL; else if (strcmp(arg[2],"potential_rel") == 0) - tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL_REL; + tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL_REL; else error->all(FLERR, "Illegal kspace_modify command (tolerance argument)"); // check if method is compatatible to chosen tolerance type if( ( - strcmp(method,"fmm") == 0 && - ( - tolerance_type != FCS_TOLERANCE_TYPE_ENERGY && + strcmp(method,"fmm") == 0 && + ( + tolerance_type != FCS_TOLERANCE_TYPE_ENERGY && tolerance_type != FCS_TOLERANCE_TYPE_ENERGY_REL - ) - ) || - ( - strcmp(method,"p2nfft") == 0 && - ( - tolerance_type != FCS_TOLERANCE_TYPE_FIELD && - tolerance_type != FCS_TOLERANCE_TYPE_POTENTIAL - ) - ) || - ( - strcmp(method,"p3m") == 0 && - ( - tolerance_type != FCS_TOLERANCE_TYPE_FIELD - ) - ) || - ( - strcmp(method,"ewald") == 0 && - ( - tolerance_type != FCS_TOLERANCE_TYPE_FIELD ) - ) + ) || + ( + strcmp(method,"p2nfft") == 0 && + ( + tolerance_type != FCS_TOLERANCE_TYPE_FIELD && + tolerance_type != FCS_TOLERANCE_TYPE_POTENTIAL + ) + ) || + ( + strcmp(method,"p3m") == 0 && + ( + tolerance_type != FCS_TOLERANCE_TYPE_FIELD + ) + ) || + ( + strcmp(method,"ewald") == 0 && + ( + tolerance_type != FCS_TOLERANCE_TYPE_FIELD + ) + ) ) error->all(FLERR,"Illegal kspace_modify command \ - (invalid tolerance / method combination)"); + (invalid tolerance / method combination)"); return 3; } @@ -375,7 +375,7 @@ double Scafacos::memory_usage() } /* ---------------------------------------------------------------------- - setup of ScaFaCoS handle with common parameters + setup of ScaFaCoS handle with common parameters ------------------------------------------------------------------------- */ void Scafacos::setup_handle() @@ -443,7 +443,7 @@ bool Scafacos::box_has_changed() int *periodicity = domain->periodicity; double *prd = domain->prd; - bool changed = + bool changed = (periodicity[0] != old_periodicity[0]) || (periodicity[1] != old_periodicity[1]) || (periodicity[2] != old_periodicity[2]) || @@ -462,14 +462,14 @@ bool Scafacos::box_has_changed() check ScaFaCoS result for error condition ------------------------------------------------------------------------- */ -void Scafacos::check_result(void* result_p) +void Scafacos::check_result(void* result_p) { FCSResult result = *(FCSResult*)result_p; if (!result) return; std::stringstream ss; - ss << "ScaFaCoS: " << fcs_result_get_function(result) << "\n" + ss << "ScaFaCoS: " << fcs_result_get_function(result) << "\n" << fcs_result_get_message(result) << "\n"; fcs_result_destroy(result); std::string err_msg = ss.str(); @@ -477,4 +477,4 @@ void Scafacos::check_result(void* result_p) error->one(FLERR,str); } - + diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp index 4e591c9088..85b08a2af7 100644 --- a/src/USER-SDPD/fix_meso_move.cpp +++ b/src/USER-SDPD/fix_meso_move.cpp @@ -360,7 +360,7 @@ void FixMesoMove::init () { } void FixMesoMove::setup_pre_force (int /*vflag*/) { - // set vest equal to v + // set vest equal to v double **v = atom->v; double **vest = atom->vest; int *mask = atom->mask; diff --git a/src/USER-SDPD/fix_rigid_meso.cpp b/src/USER-SDPD/fix_rigid_meso.cpp index 4889acd0de..49c9ca8614 100644 --- a/src/USER-SDPD/fix_rigid_meso.cpp +++ b/src/USER-SDPD/fix_rigid_meso.cpp @@ -20,7 +20,7 @@ /* ---------------------------------------------------------------------- Contributing author: Morteza Jalalvand (IASBS) jalalvand.m AT gmail.com - + This is an extension of fix/rigid/nve to SPH/SDPD particles You can see the original copyright notice of fix/rigid authors above Note that the Kamberaj paper was related to the nvt variant @@ -53,10 +53,10 @@ FixRigid (lmp, narg, arg) { if ((atom->e_flag != 1) || (atom->rho_flag != 1)) error->all (FLERR, "fix rigid/meso command requires atom_style with" " both energy and density"); - + if (langflag || tstat_flag) error->all (FLERR,"Can not use thermostat with fix rigid/meso"); - + if (pstat_flag) error->all (FLERR,"Can not use barostat with fix rigid/meso"); @@ -277,11 +277,11 @@ void FixRigidMeso::set_xv () { for (int i = 0; i < nlocal; i++) { if (body[i] < 0) continue; - + // half-step update of particle internal energy and density e[i] += dtf * de[i]; rho[i] += dtf * drho[i]; - + ibody = body[i]; xbox = (xcmimage[i] & IMGMASK) - IMGMAX; @@ -301,7 +301,7 @@ void FixRigidMeso::set_xv () { x2 = x[i][2] + zbox*zprd; } } - + v0 = v[i][0]; v1 = v[i][1]; v2 = v[i][2]; @@ -319,7 +319,7 @@ void FixRigidMeso::set_xv () { vcm[ibody][1]; v[i][2] = omega[ibody][0]*x[i][1] - omega[ibody][1]*x[i][0] + vcm[ibody][2]; - + vest[i][0] = 2*v[i][0] - v0; vest[i][1] = 2*v[i][1] - v1; vest[i][2] = 2*v[i][2] - v2; @@ -406,11 +406,11 @@ void FixRigidMeso::set_v () { for (int i = 0; i < nlocal; i++) { if (body[i] < 0) continue; - + // half-step update of particle internal energy and density e[i] += dtf * de[i]; rho[i] += dtf * drho[i]; - + const int ibody = body[i]; MathExtra::matvec (ex_space[ibody],ey_space[ibody], diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp index 0350843eb7..7cfc950eff 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing author: Morteza Jalalvand (IASBS) jalalvand.m AT gmail.com - + references: Espanol and Revenga, Phys Rev E 67, 026705 (2003) ------------------------------------------------------------------------- */ @@ -169,7 +169,7 @@ void PairSDPDTaitwaterIsothermal::compute (int eflag, int vflag) { wiener[0][0] = gaussian (generator); wiener[1][1] = gaussian (generator); wiener[2][2] = gaussian (generator); - + wiener[0][1] = wiener[1][0] = sqrt_2_inv * gaussian (generator); wiener[0][2] = wiener[2][0] = sqrt_2_inv * gaussian (generator); wiener[1][2] = wiener[2][1] = sqrt_2_inv * gaussian (generator); @@ -177,18 +177,18 @@ void PairSDPDTaitwaterIsothermal::compute (int eflag, int vflag) { wiener[0][0] = random->gaussian (); wiener[1][1] = random->gaussian (); wiener[2][2] = random->gaussian (); - + wiener[0][1] = wiener[1][0] = sqrt_2_inv * random->gaussian (); wiener[0][2] = wiener[2][0] = sqrt_2_inv * random->gaussian (); wiener[1][2] = wiener[2][1] = sqrt_2_inv * random->gaussian (); #endif - + prefactor = sqrt (-4. * kBoltzmann*temperature * fvisc * dtinv) / r; - + f_random[0] = prefactor * (wiener[0][0]*delx + wiener[0][1]*dely + wiener[0][2]*delz); f_random[1] = prefactor * (wiener[1][0]*delx + wiener[1][1]*dely + wiener[1][2]*delz); f_random[2] = prefactor * (wiener[2][0]*delx + wiener[2][1]*dely + wiener[2][2]*delz); - + f[i][0] += delx * fpair + (velx + delx * delVdotDelR / rsq) * fvisc + f_random[0]; f[i][1] += dely * fpair + (vely + dely * delVdotDelR / rsq) * fvisc + f_random[1]; f[i][2] += delz * fpair + (velz + delz * delVdotDelR / rsq) * fvisc + f_random[2]; @@ -241,13 +241,13 @@ void PairSDPDTaitwaterIsothermal::settings (int narg, char **arg) { if (narg != 2 && narg != 3) error->all (FLERR, "Illegal number of arguments for " "pair_style sdpd/taitwater/morris/isothermal"); - + temperature = force->numeric (FLERR, arg[0]); viscosity = force->numeric (FLERR, arg[1]); - + if (temperature <= 0) error->all (FLERR, "Temperature must be positive"); if (viscosity <= 0) error->all (FLERR, "Viscosity must be positive"); - + // seed is immune to underflow/overflow because it is unsigned seed = comm->nprocs + comm->me + atom->nlocal; if (narg == 3) seed += force->inumeric (FLERR, arg[2]); @@ -266,7 +266,7 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) { if (narg != 5) error->all (FLERR, "Incorrect args for pair_style " "sph/taitwater/morris coefficients"); - + if (!allocated) allocate(); int ilo, ihi, jlo, jhi; @@ -277,7 +277,7 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) { double soundspeed_one = force->numeric (FLERR,arg[3]); double cut_one = force->numeric (FLERR,arg[4]); double B_one = soundspeed_one * soundspeed_one * rho0_one / 7.0; - + if (rho0_one <= 0) error->all (FLERR, "Density must be positive"); if (soundspeed_one <= 0) error->all (FLERR, "Sound speed must be positive"); if (cut_one <= 0) error->all (FLERR, "Cutoff must be positive"); @@ -304,7 +304,7 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) { ------------------------------------------------------------------------- */ double PairSDPDTaitwaterIsothermal::init_one (int i, int j) { - if (setflag[i][j] == 0) + if (setflag[i][j] == 0) error->all(FLERR,"Not all pair sph/taitwater/morris coeffs are set"); cut[j][i] = cut[i][j]; diff --git a/src/USER-UEF/uef_utils.cpp b/src/USER-UEF/uef_utils.cpp index a2e6cb291e..75d4ee8895 100644 --- a/src/USER-UEF/uef_utils.cpp +++ b/src/USER-UEF/uef_utils.cpp @@ -150,7 +150,7 @@ void UEFBox::step_deform(const double ex, const double ey) theta[0] +=winv[0][0]*ex + winv[0][1]*ey; theta[1] +=winv[1][0]*ex + winv[1][1]*ey; - // deformation of the box. reduce() needs to be called regularly or + // deformation of the box. reduce() needs to be called regularly or // calculation will become unstable double eps[3]; @@ -169,7 +169,7 @@ void UEFBox::step_deform(const double ex, const double ey) ------------------------------------------------------------------------- */ bool UEFBox::reduce() { - // determine how many times to apply the automorphisms and find new theta + // determine how many times to apply the automorphisms and find new theta // values int f1 = round(theta[0]); @@ -184,7 +184,7 @@ bool UEFBox::reduce() for (int j=0;j<3;j++) r0[k][j]=r[k][j]; - // this modifies the old change basis matrix to handle the case where the + // this modifies the old change basis matrix to handle the case where the // automorphism transforms the box but the reduced basis doesn't change // (r0 should still equal r at the end) @@ -417,7 +417,7 @@ void make_unique(double b[3][3], int r[3][3], int ri[3][3]) if (fabs(b[0][0]) < fabs(b[0][1])) { col_swap(b,0,1); col_swap(r,0,1); - col_swap(ri,0,1); + col_swap(ri,0,1); } if (fabs(b[0][0]) < fabs(b[0][2])) { col_swap(b,0,2); @@ -433,7 +433,7 @@ void make_unique(double b[3][3], int r[3][3], int ri[3][3]) if (b[0][0] < 0) { neg_col(b,0); neg_col(r,0); - neg_col(ri,0); + neg_col(ri,0); } if (b[1][1] < 0) { neg_col(b,1); @@ -442,8 +442,8 @@ void make_unique(double b[3][3], int r[3][3], int ri[3][3]) } if (det(b) < 0) { neg_col(b,2); - neg_col(r,2); - neg_col(ri,2); + neg_col(r,2); + neg_col(ri,2); } } }} From 4af7e706d7099f391388831938d843446c54dab7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 3 Dec 2018 14:59:43 -0500 Subject: [PATCH 02/18] correctly compute hash for temporary directory used by manual building --- doc/Makefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/Makefile b/doc/Makefile index ca16176d60..fbb9de2d84 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -1,7 +1,7 @@ # Makefile for LAMMPS documentation -SHELL = /bin/bash -SHA1 = $(shell echo $USER-$PWD | python utils/sha1sum.py) +SHELL = /bin/bash +SHA1 = $(shell echo ${USER}-${PWD} | python utils/sha1sum.py) BUILDDIR = /tmp/lammps-docs-$(SHA1) RSTDIR = $(BUILDDIR)/rst VENV = $(BUILDDIR)/docenv From 9ee076e4c72d830541ab7ecd0c42fa6ea6c26b23 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 4 Dec 2018 10:40:31 -0500 Subject: [PATCH 03/18] correct formatting of preformatted text --- doc/src/dump_modify.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt index 464caf714f..a600e04aa5 100644 --- a/doc/src/dump_modify.txt +++ b/doc/src/dump_modify.txt @@ -461,10 +461,10 @@ last snapshot. This can be accomplished with something the following commands: variable Dhop equal 0.6 -variable check atom "c_dsp[4] > v_Dhop" +variable check atom "c_dsp\[4\] > v_Dhop" compute dsp all displace/atom refresh check dump 1 all custom 20 tmp.dump id type x y z -dump_modify 1 append yes thresh c_dsp[4] > ${Dhop} refresh c_dsp :pre +dump_modify 1 append yes thresh c_dsp\[4\] > $\{Dhop\} refresh c_dsp :pre The "compute displace/atom"_compute_displace_atom.html command calculates the displacement of each atom from its reference position. From e37436d6466c20ed8a9d01b5ec3f8e46d6c32bef Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 6 Dec 2018 18:30:12 -0500 Subject: [PATCH 04/18] plug memory leak and avoid accessing uninitialized memory in virial computation and properly handle PPPM/Ewald cases that don't compute a virial --- doc/src/kspace_style.txt | 4 ++- src/USER-SCAFACOS/scafacos.cpp | 52 ++++++++++++++++++++++------------ 2 files changed, 37 insertions(+), 19 deletions(-) diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt index d676beff16..049c3aa558 100644 --- a/doc/src/kspace_style.txt +++ b/doc/src/kspace_style.txt @@ -58,7 +58,7 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg} accuracy = desired relative error in forces smallq = cutoff for charges to be considered (optional) (charge units) {scafacos} values = method accuracy - method = fmm or p2nfft or ewald or direct + method = fmm or p2nfft or p3m or ewald or direct accuracy = desired relative error in forces :pre :ule @@ -392,6 +392,8 @@ the same bond/angle/dihedral are weighted by the "special_bonds"_special_bonds.html command. Likewise it does not support the "TIP4P water style" where a fictitious charge site is introduced in each water molecule. +Finally, the methods {p3m} and {ewald} do not support computing the +virial, so this contribution is not included. [Related commands:] diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index 8d2b69deee..4b8e10123c 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -100,6 +100,12 @@ void Scafacos::init() if (logfile && me == 0) fprintf(logfile, "Setting up ScaFaCoS with solver %s ...\n",method); + if ((strcmp(method,"p3m") == 0) && (me == 0)) + error->warning(FLERR,"Virial computation for P3M not available"); + + if ((strcmp(method,"ewald") == 0) && (me == 0)) + error->warning(FLERR,"Virial computation for Ewald not available"); + if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); @@ -143,8 +149,7 @@ void Scafacos::init() double *q = atom->q; int nlocal = atom->nlocal; - if (strcmp(method,"fmm") == 0) - { + if (strcmp(method,"fmm") == 0) { if (fmm_tuning_flag == 1) fcs_fmm_set_internal_tuning((FCS)fcs,FCS_FMM_INHOMOGENOUS_SYSTEM); else @@ -152,8 +157,7 @@ void Scafacos::init() } // for the FMM at least one particle is required per process - if (strcmp(method,"fmm") == 0) - { + if (strcmp(method,"fmm") == 0) { int empty = (nlocal==0)?1:0; MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world); if (empty > 0) @@ -212,11 +216,15 @@ void Scafacos::compute(int eflag, int vflag) memory->create(efield,maxatom,3,"scafacos:efield"); } - if (vflag_global) - { - fcs_set_compute_virial((FCS)fcs,1); - //if (strcmp(method,"p3m") == 0) - // error->all(FLERR,"ScaFaCoS p3m does not support computation of virial"); + if (vflag_global) { + + // for P3M or Ewald we cannot compute the virial. skip it. + + if ((strcmp(method,"p3m") != 0) + && (strcmp(method,"ewald") != 0)) { + result = fcs_set_compute_virial((FCS)fcs,1); + check_result((void*)&result); + } } // pack coords into xpbc and apply PBC @@ -230,6 +238,7 @@ void Scafacos::compute(int eflag, int vflag) j += 3; } } + // if simulation box has changed, call fcs_tune() if (box_has_changed()) { @@ -245,15 +254,22 @@ void Scafacos::compute(int eflag, int vflag) // extract virial - if (vflag_global) - { - fcs_get_virial((FCS)fcs,virial_int); - virial[0] = virial_int[0]; - virial[1] = virial_int[1]; - virial[2] = virial_int[2]; - virial[3] = virial_int[4]; - virial[4] = virial_int[5]; - virial[5] = virial_int[8]; + if (vflag_global) { + + // for P3M or Ewald we cannot compute the virial. skip it. + + if ((strcmp(method,"p3m") != 0) + && (strcmp(method,"ewald") != 0)) { + result = fcs_get_virial((FCS)fcs,virial_int); + check_result((void*)&result); + + virial[0] = virial_int[0]; + virial[1] = virial_int[1]; + virial[2] = virial_int[2]; + virial[3] = virial_int[4]; + virial[4] = virial_int[5]; + virial[5] = virial_int[8]; + } } // apply Efield to each particle From e01ba84fd2289b4a42e3e1ccf6e32ba7db54a58c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 6 Dec 2018 19:01:20 -0500 Subject: [PATCH 05/18] update log files for USER-SCAFACOS --- .../log.08Aug18.scafacos.cw.g++.ewald.16 | 92 --------------- .../log.08Aug18.scafacos.cw.g++.ewald.8 | 92 --------------- .../log.08Aug18.scafacos.cw.g++.fmm.16 | 99 ---------------- .../log.08Aug18.scafacos.cw.g++.fmm.2 | 99 ---------------- .../log.08Aug18.scafacos.cw.g++.fmm.4 | 99 ---------------- .../log.08Aug18.scafacos.cw.g++.fmm.8 | 99 ---------------- .../log.08Aug18.scafacos.cw.g++.p2nfft.16 | 92 --------------- .../log.08Aug18.scafacos.cw.g++.p2nfft.2 | 92 --------------- .../log.08Aug18.scafacos.cw.g++.p2nfft.8 | 92 --------------- .../log.08Aug18.scafacos.g++.ewald.16 | 102 ---------------- .../scafacos/log.08Aug18.scafacos.g++.ewald.2 | 102 ---------------- .../scafacos/log.08Aug18.scafacos.g++.ewald.8 | 102 ---------------- .../scafacos/log.08Aug18.scafacos.g++.fmm.16 | 102 ---------------- .../scafacos/log.08Aug18.scafacos.g++.fmm.2 | 102 ---------------- .../scafacos/log.08Aug18.scafacos.g++.fmm.8 | 102 ---------------- .../log.08Aug18.scafacos.g++.p2nfft.16 | 102 ---------------- .../log.08Aug18.scafacos.g++.p2nfft.2 | 102 ---------------- .../log.08Aug18.scafacos.g++.p2nfft.8 | 102 ---------------- .../scafacos/log.08Aug18.scafacos.g++.p3m.2 | 0 .../log.08Aug18.scafacos.hsph.g++.direct.2 | 105 ----------------- .../log.08Aug18.scafacos.hsph.g++.direct.8 | 105 ----------------- .../log.08Aug18.scafacos.hsph.g++.fmm.2 | 109 ------------------ .../log.08Aug18.scafacos.hsph.g++.fmm.8 | 109 ------------------ .../log.08Aug18.scafacos.hsph.g++.p2nfft.2 | 107 ----------------- .../log.08Aug18.scafacos.hsph.g++.p2nfft.4 | 107 ----------------- .../log.08Aug18.scafacos.hsph.g++.p2nfft.8 | 107 ----------------- .../log.27Nov18.scafacos.cw.ewald.g++.1 | 92 +++++++++++++++ .../log.27Nov18.scafacos.cw.ewald.g++.4 | 92 +++++++++++++++ ...mm.1 => log.27Nov18.scafacos.cw.fmm.g++.1} | 49 ++++---- .../log.27Nov18.scafacos.cw.fmm.g++.4 | 98 ++++++++++++++++ ...1 => log.27Nov18.scafacos.cw.p2nfft.g++.1} | 43 ++++--- ...4 => log.27Nov18.scafacos.cw.p2nfft.g++.4} | 43 ++++--- .../log.27Nov18.scafacos.cw.p3m.g++.1 | 92 +++++++++++++++ .../log.27Nov18.scafacos.cw.p3m.g++.4 | 92 +++++++++++++++ ...ald.1 => log.27Nov18.scafacos.ewald.g++.1} | 26 ++--- ...ald.4 => log.27Nov18.scafacos.ewald.g++.4} | 48 ++++---- ...+.fmm.1 => log.27Nov18.scafacos.fmm.g++.1} | 25 ++-- ...+.fmm.4 => log.27Nov18.scafacos.fmm.g++.4} | 25 ++-- .../USER/scafacos/log.27Nov18.scafacos.g++.1 | 102 ++++++++++++++++ .../USER/scafacos/log.27Nov18.scafacos.g++.4 | 102 ++++++++++++++++ ...=> log.27Nov18.scafacos.hsph.direct.g++.1} | 73 ++++++------ ...=> log.27Nov18.scafacos.hsph.direct.g++.4} | 85 +++++++------- ....1 => log.27Nov18.scafacos.hsph.fmm.g++.1} | 75 ++++++------ ....4 => log.27Nov18.scafacos.hsph.fmm.g++.4} | 85 +++++++------- ...=> log.27Nov18.scafacos.hsph.p2nfft.g++.1} | 75 ++++++------ .../log.27Nov18.scafacos.hsph.p2nfft.g++.4 | 106 +++++++++++++++++ ...ft.1 => log.27Nov18.scafacos.p2nfft.g++.1} | 25 ++-- ...ft.4 => log.27Nov18.scafacos.p2nfft.g++.4} | 25 ++-- .../scafacos/log.27Nov18.scafacos.p3m.g++.1 | 102 ++++++++++++++++ .../scafacos/log.27Nov18.scafacos.p3m.g++.4 | 102 ++++++++++++++++ 50 files changed, 1325 insertions(+), 2880 deletions(-) delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.4 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.16 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.16 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.16 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.16 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.g++.p3m.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.8 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.2 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.4 delete mode 100644 examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.8 create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.1 create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.4 rename examples/USER/scafacos/{log.08Aug18.scafacos.cw.g++.fmm.1 => log.27Nov18.scafacos.cw.fmm.g++.1} (51%) create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.4 rename examples/USER/scafacos/{log.08Aug18.scafacos.cw.g++.p2nfft.1 => log.27Nov18.scafacos.cw.p2nfft.g++.1} (64%) rename examples/USER/scafacos/{log.08Aug18.scafacos.cw.g++.p2nfft.4 => log.27Nov18.scafacos.cw.p2nfft.g++.4} (64%) create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.1 create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.4 rename examples/USER/scafacos/{log.08Aug18.scafacos.g++.ewald.1 => log.27Nov18.scafacos.ewald.g++.1} (79%) rename examples/USER/scafacos/{log.08Aug18.scafacos.g++.ewald.4 => log.27Nov18.scafacos.ewald.g++.4} (76%) rename examples/USER/scafacos/{log.08Aug18.scafacos.g++.fmm.1 => log.27Nov18.scafacos.fmm.g++.1} (79%) rename examples/USER/scafacos/{log.08Aug18.scafacos.g++.fmm.4 => log.27Nov18.scafacos.fmm.g++.4} (79%) create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.g++.1 create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.g++.4 rename examples/USER/scafacos/{log.08Aug18.scafacos.hsph.g++.direct.1 => log.27Nov18.scafacos.hsph.direct.g++.1} (69%) rename examples/USER/scafacos/{log.08Aug18.scafacos.hsph.g++.direct.4 => log.27Nov18.scafacos.hsph.direct.g++.4} (64%) rename examples/USER/scafacos/{log.08Aug18.scafacos.hsph.g++.fmm.1 => log.27Nov18.scafacos.hsph.fmm.g++.1} (65%) rename examples/USER/scafacos/{log.08Aug18.scafacos.hsph.g++.fmm.4 => log.27Nov18.scafacos.hsph.fmm.g++.4} (60%) rename examples/USER/scafacos/{log.08Aug18.scafacos.hsph.g++.p2nfft.1 => log.27Nov18.scafacos.hsph.p2nfft.g++.1} (52%) create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.4 rename examples/USER/scafacos/{log.08Aug18.scafacos.g++.p2nfft.1 => log.27Nov18.scafacos.p2nfft.g++.1} (80%) rename examples/USER/scafacos/{log.08Aug18.scafacos.g++.p2nfft.4 => log.27Nov18.scafacos.p2nfft.g++.4} (79%) create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.1 create mode 100644 examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.4 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16 deleted file mode 100644 index 20d3faaf7f..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16 +++ /dev/null @@ -1,92 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task - -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 2 by 2 by 4 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve -kspace_style scafacos ewald 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver ewald ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49647271 0 0.49647271 0 0 - 10 300 0.051135063 0.014582562 0.44286522 0.02180093 0.46466616 0 0.0043601861 - 20 300 0.10210872 0.058693359 0.37869251 0.087746571 0.46643909 0 0.017549314 - 30 300 0.15278506 0.13468789 0.26730177 0.2013584 0.46866017 0 0.040271679 - 40 300 0.19430375 0.50949535 0.083356437 0.76169555 0.84505198 0 0.15233911 - 50 300 0.23220921 1.1731116 -0.055261984 1.7538018 1.6985399 0 0.35076037 - 60 300 0.27002859 1.3589639 -0.33351524 2.031651 1.6981358 0 0.4063302 - 70 300 0.30781388 1.6482648 -0.76570045 2.4641559 1.6984554 0 0.49283118 - 80 300 0.34566283 2.8640899 -2.4038488 4.2818144 1.8779656 0 0.85636288 - 90 300 0.38424087 93.168442 -2.5911448 139.28682 136.69568 0 27.857364 - 100 300 0.42331123 94.146897 -1.3480439 140.74961 139.40157 0 28.149922 -Loop time of 0.423331 on 16 procs for 100 steps with 300 atoms - -Performance: 102047.913 tau/day, 236.222 timesteps/s -99.2% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.5988e-05 | 3.6508e-05 | 5.5075e-05 | 0.0 | 0.01 -Kspace | 0.41852 | 0.41925 | 0.41976 | 0.1 | 99.04 -Neigh | 0.00023413 | 0.00056887 | 0.0012875 | 0.0 | 0.13 -Comm | 0.0019519 | 0.0022772 | 0.0027158 | 0.5 | 0.54 -Output | 0.00028276 | 0.00030752 | 0.0003624 | 0.0 | 0.07 -Modify | 8.3685e-05 | 0.0001286 | 0.00018764 | 0.0 | 0.03 -Other | | 0.000758 | | | 0.18 - -Nlocal: 18.75 ave 39 max 6 min -Histogram: 6 1 1 0 1 2 2 1 1 1 -Nghost: 122.812 ave 195 max 63 min -Histogram: 8 0 0 0 0 0 0 1 3 4 -Neighs: 160.625 ave 598 max 13 min -Histogram: 8 2 1 1 1 0 0 2 0 1 - -Total # of neighbors = 2570 -Ave neighs/atom = 8.56667 -Neighbor list builds = 23 -Dangerous builds = 16 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8 deleted file mode 100644 index d26138522a..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8 +++ /dev/null @@ -1,92 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task - -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve -kspace_style scafacos ewald 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver ewald ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49647271 0 0.49647271 0 0 - 10 300 0.057411432 0.014718629 0.45088339 0.02200435 0.47288774 0 0.00440087 - 20 300 0.11482716 0.05922597 0.38470912 0.088542825 0.47325194 0 0.017708565 - 30 300 0.17278481 0.13587829 0.27058048 0.20313804 0.47371852 0 0.040627608 - 40 300 0.23021507 0.51353118 0.088432648 0.76772911 0.85616176 0 0.15354582 - 50 300 0.28812647 1.1760001 -0.058088247 1.7581201 1.7000319 0 0.35162403 - 60 300 0.34651113 1.3627885 -0.33736672 2.0373688 1.7000021 0 0.40747376 - 70 300 0.40509939 1.6529365 -0.77082139 2.4711401 1.7003187 0 0.49422802 - 80 300 0.46342874 2.9569837 -2.4624654 4.4206907 1.9582253 0 0.88413814 - 90 300 0.52329254 81.642726 -2.5370215 122.05588 119.51885 0 24.411175 - 100 300 0.58335209 85.047974 -1.128107 127.14672 126.01861 0 25.429344 -Loop time of 0.583369 on 8 procs for 100 steps with 300 atoms - -Performance: 74052.598 tau/day, 171.418 timesteps/s -99.7% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.0531e-05 | 4.6492e-05 | 4.8876e-05 | 0.0 | 0.01 -Kspace | 0.57805 | 0.5785 | 0.57893 | 0.0 | 99.17 -Neigh | 0.00062275 | 0.00091892 | 0.0013313 | 0.0 | 0.16 -Comm | 0.002604 | 0.0028289 | 0.0031538 | 0.3 | 0.48 -Output | 0.0002265 | 0.0002434 | 0.00029039 | 0.0 | 0.04 -Modify | 0.00016117 | 0.00017747 | 0.00019884 | 0.0 | 0.03 -Other | | 0.00065 | | | 0.11 - -Nlocal: 37.5 ave 46 max 31 min -Histogram: 2 0 0 2 1 0 2 0 0 1 -Nghost: 203.875 ave 212 max 192 min -Histogram: 1 0 1 0 0 2 1 0 0 3 -Neighs: 321.625 ave 599 max 112 min -Histogram: 1 2 0 1 1 0 1 1 0 1 - -Total # of neighbors = 2573 -Ave neighs/atom = 8.57667 -Neighbor list builds = 23 -Dangerous builds = 16 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16 deleted file mode 100644 index c9c1e0d155..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16 +++ /dev/null @@ -1,99 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 2 by 2 by 4 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -kspace_style scafacos fmm 1.0e-3 -kspace_modify scafacos tolerance energy_rel -kspace_modify scafacos fmm_tuning 1 -ScaFaCoS setting fmm inhomogen tuning ... - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 - 10 300 0.023007393 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 - 20 300 0.045746088 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 - 30 300 0.068123341 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 - 40 300 0.090359211 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 - 50 300 0.11304998 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 - 60 300 0.13585806 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 - 70 300 0.15867376 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 - 80 300 0.18324137 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 - 90 300 0.20960689 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 - 100 300 0.23539281 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 -Loop time of 0.235411 on 16 procs for 100 steps with 300 atoms - -Performance: 183509.107 tau/day, 424.790 timesteps/s -97.9% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.2425e-05 | 4.4718e-05 | 6.1274e-05 | 0.0 | 0.02 -Kspace | 0.23097 | 0.23143 | 0.2318 | 0.1 | 98.31 -Neigh | 0.00015116 | 0.00035347 | 0.00075746 | 0.0 | 0.15 -Comm | 0.0020316 | 0.002282 | 0.0025339 | 0.3 | 0.97 -Output | 0.00034404 | 0.00037053 | 0.00042701 | 0.0 | 0.16 -Modify | 9.3937e-05 | 0.00014532 | 0.00018811 | 0.0 | 0.06 -Other | | 0.0007878 | | | 0.33 - -Nlocal: 18.75 ave 36 max 6 min -Histogram: 4 3 1 0 0 1 2 1 2 2 -Nghost: 127 ave 196 max 71 min -Histogram: 8 0 0 0 0 0 0 1 6 1 -Neighs: 153.688 ave 491 max 10 min -Histogram: 8 1 1 1 1 1 0 0 0 3 - -Total # of neighbors = 2459 -Ave neighs/atom = 8.19667 -Neighbor list builds = 15 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2 deleted file mode 100644 index 1a9bc77146..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2 +++ /dev/null @@ -1,99 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -kspace_style scafacos fmm 1.0e-3 -kspace_modify scafacos tolerance energy_rel -kspace_modify scafacos fmm_tuning 1 -ScaFaCoS setting fmm inhomogen tuning ... - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.355 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 - 10 300 0.038181543 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 - 20 300 0.076276302 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 - 30 300 0.11437607 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 - 40 300 0.15244293 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 - 50 300 0.19081283 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 - 60 300 0.22923493 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 - 70 300 0.26754427 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 - 80 300 0.30721259 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 - 90 300 0.34865618 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 - 100 300 0.39100981 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 -Loop time of 0.391022 on 2 procs for 100 steps with 300 atoms - -Performance: 110479.760 tau/day, 255.740 timesteps/s -99.6% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 8.0109e-05 | 8.1539e-05 | 8.297e-05 | 0.0 | 0.02 -Kspace | 0.38534 | 0.38582 | 0.3863 | 0.1 | 98.67 -Neigh | 0.0014851 | 0.0019699 | 0.0024548 | 1.1 | 0.50 -Comm | 0.0019314 | 0.0020101 | 0.0020888 | 0.2 | 0.51 -Output | 0.00014496 | 0.00017297 | 0.00020099 | 0.0 | 0.04 -Modify | 0.0005033 | 0.00052273 | 0.00054216 | 0.0 | 0.13 -Other | | 0.0004461 | | | 0.11 - -Nlocal: 150 ave 159 max 141 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 392 ave 395 max 389 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 1229.5 ave 1773 max 686 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 2459 -Ave neighs/atom = 8.19667 -Neighbor list builds = 15 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.4 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.4 deleted file mode 100644 index eae3f2b840..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.4 +++ /dev/null @@ -1,99 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -kspace_style scafacos fmm 1.0e-3 -kspace_modify scafacos tolerance energy_rel -kspace_modify scafacos fmm_tuning 1 -ScaFaCoS setting fmm inhomogen tuning ... - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 - 10 300 0.029414415 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 - 20 300 0.058616877 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 - 30 300 0.087769508 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 - 40 300 0.1168611 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 - 50 300 0.14482284 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 - 60 300 0.17198443 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 - 70 300 0.19868851 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 - 80 300 0.22835517 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 - 90 300 0.26023602 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 - 100 300 0.29043221 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 -Loop time of 0.290448 on 4 procs for 100 steps with 300 atoms - -Performance: 148735.741 tau/day, 344.296 timesteps/s -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.9605e-05 | 6.187e-05 | 6.4135e-05 | 0.0 | 0.02 -Kspace | 0.28551 | 0.28584 | 0.28604 | 0.0 | 98.41 -Neigh | 0.00077796 | 0.0010615 | 0.0013225 | 0.7 | 0.37 -Comm | 0.002372 | 0.0024325 | 0.002497 | 0.1 | 0.84 -Output | 0.00025368 | 0.0002659 | 0.00029516 | 0.0 | 0.09 -Modify | 0.00030279 | 0.00031865 | 0.00033021 | 0.0 | 0.11 -Other | | 0.0004706 | | | 0.16 - -Nlocal: 75 ave 81 max 70 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 282.5 ave 290 max 274 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Neighs: 614.75 ave 981 max 285 min -Histogram: 1 1 0 0 0 0 0 1 0 1 - -Total # of neighbors = 2459 -Ave neighs/atom = 8.19667 -Neighbor list builds = 15 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.8 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.8 deleted file mode 100644 index feb7e2a5a6..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.8 +++ /dev/null @@ -1,99 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -kspace_style scafacos fmm 1.0e-3 -kspace_modify scafacos tolerance energy_rel -kspace_modify scafacos fmm_tuning 1 -ScaFaCoS setting fmm inhomogen tuning ... - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 - 10 300 0.026465416 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 - 20 300 0.057377338 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 - 30 300 0.088356495 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 - 40 300 0.11900806 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 - 50 300 0.15157914 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 - 60 300 0.18608141 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 - 70 300 0.21956491 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 - 80 300 0.24269128 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 - 90 300 0.26847005 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 - 100 300 0.29283834 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 -Loop time of 0.292855 on 8 procs for 100 steps with 300 atoms - -Performance: 147513.337 tau/day, 341.466 timesteps/s -98.4% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.7207e-05 | 5.5045e-05 | 6.9618e-05 | 0.0 | 0.02 -Kspace | 0.28739 | 0.28773 | 0.2881 | 0.0 | 98.25 -Neigh | 0.00040698 | 0.00060901 | 0.00082922 | 0.0 | 0.21 -Comm | 0.0029533 | 0.0031788 | 0.0034056 | 0.3 | 1.09 -Output | 0.00029063 | 0.00030866 | 0.00035119 | 0.0 | 0.11 -Modify | 0.00018978 | 0.00022188 | 0.00026703 | 0.0 | 0.08 -Other | | 0.0007486 | | | 0.26 - -Nlocal: 37.5 ave 45 max 31 min -Histogram: 1 1 1 1 1 0 1 0 1 1 -Nghost: 200 ave 209 max 189 min -Histogram: 1 0 0 0 1 4 0 0 0 2 -Neighs: 307.375 ave 514 max 115 min -Histogram: 2 1 0 1 1 0 0 0 1 2 - -Total # of neighbors = 2459 -Ave neighs/atom = 8.19667 -Neighbor list builds = 15 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.16 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.16 deleted file mode 100644 index d6e7cbea37..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.16 +++ /dev/null @@ -1,92 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task - -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 2 by 2 by 4 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091 - 10 300 0.015678644 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984 - 20 300 0.031283855 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581 - 30 300 0.046878099 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382 - 40 300 0.062416077 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862 - 50 300 0.078029871 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982 - 60 300 0.093806505 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499 - 70 300 0.1096344 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445 - 80 300 0.12532592 20.692093 -3.32971 30.93468 27.60497 0 6.0759456 - 90 300 0.14175463 48.999403 -2.1632167 73.254107 71.090891 0 14.578714 - 100 300 0.15838337 51.199785 -0.81127924 76.543678 75.732399 0 15.281693 -Loop time of 0.158406 on 16 procs for 100 steps with 300 atoms - -Performance: 272716.448 tau/day, 631.288 timesteps/s -99.4% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.718e-05 | 3.7491e-05 | 5.6744e-05 | 0.0 | 0.02 -Kspace | 0.15435 | 0.15482 | 0.15516 | 0.1 | 97.74 -Neigh | 0.00014806 | 0.0003508 | 0.00074744 | 0.0 | 0.22 -Comm | 0.0016866 | 0.0019967 | 0.0023787 | 0.5 | 1.26 -Output | 0.00027871 | 0.00033027 | 0.00038028 | 0.0 | 0.21 -Modify | 8.0347e-05 | 0.00011933 | 0.00016522 | 0.0 | 0.08 -Other | | 0.0007506 | | | 0.47 - -Nlocal: 18.75 ave 33 max 6 min -Histogram: 2 6 0 0 0 0 2 1 2 3 -Nghost: 128.875 ave 198 max 71 min -Histogram: 7 1 0 0 0 0 0 1 5 2 -Neighs: 153.812 ave 490 max 14 min -Histogram: 8 0 3 0 1 1 0 0 1 2 - -Total # of neighbors = 2461 -Ave neighs/atom = 8.20333 -Neighbor list builds = 15 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.2 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.2 deleted file mode 100644 index fb863797f3..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.2 +++ /dev/null @@ -1,92 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task - -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.355 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091 - 10 300 0.044083834 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984 - 20 300 0.088379145 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581 - 30 300 0.13264704 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382 - 40 300 0.17687225 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862 - 50 300 0.22116137 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982 - 60 300 0.26515126 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499 - 70 300 0.30891085 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445 - 80 300 0.35292292 20.692093 -3.32971 30.93468 27.60497 0 6.0759456 - 90 300 0.39845228 48.999403 -2.1632167 73.254107 71.090891 0 14.578714 - 100 300 0.44492316 51.199785 -0.81127924 76.543678 75.732399 0 15.281693 -Loop time of 0.444937 on 2 procs for 100 steps with 300 atoms - -Performance: 97092.373 tau/day, 224.751 timesteps/s -100.0% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.7248e-05 | 7.844e-05 | 7.9632e-05 | 0.0 | 0.02 -Kspace | 0.43932 | 0.43979 | 0.44026 | 0.1 | 98.84 -Neigh | 0.0014915 | 0.0019662 | 0.0024409 | 1.1 | 0.44 -Comm | 0.0019331 | 0.0019941 | 0.0020552 | 0.1 | 0.45 -Output | 0.00013781 | 0.00016308 | 0.00018835 | 0.0 | 0.04 -Modify | 0.00050378 | 0.00050449 | 0.00050521 | 0.0 | 0.11 -Other | | 0.0004425 | | | 0.10 - -Nlocal: 150 ave 157 max 143 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 399 ave 402 max 396 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 1230.5 ave 1756 max 705 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 2461 -Ave neighs/atom = 8.20333 -Neighbor list builds = 15 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.8 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.8 deleted file mode 100644 index a6f9228673..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.8 +++ /dev/null @@ -1,92 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task - -units lj -atom_style charge - -read_data data.cloud_wall - orthogonal box = (0 0 0) to (10 10 10) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 300 atoms - -velocity all set 0.0 0.0 0.0 mom no - -pair_style zero 1.0 -pair_coeff * * - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 - -thermo_style custom step atoms cpu temp pe ke etotal ecoul press - -run_style verlet - -#dump simple all custom 1000 id x y z vx vy vz -#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass -#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass -#dump_modify dmpvtk pad 7 - -thermo 10 -run 100 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes -Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press - 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091 - 10 300 0.01961565 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984 - 20 300 0.039346695 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581 - 30 300 0.059037447 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382 - 40 300 0.078732729 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862 - 50 300 0.098586798 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982 - 60 300 0.11857247 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499 - 70 300 0.1385541 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445 - 80 300 0.15850091 20.692093 -3.32971 30.93468 27.60497 0 6.0759456 - 90 300 0.17892075 48.999403 -2.1632167 73.254107 71.090891 0 14.578714 - 100 300 0.19964767 51.199785 -0.81127924 76.543678 75.732399 0 15.281693 -Loop time of 0.199664 on 8 procs for 100 steps with 300 atoms - -Performance: 216363.074 tau/day, 500.840 timesteps/s -99.4% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.5061e-05 | 4.7535e-05 | 5.3167e-05 | 0.0 | 0.02 -Kspace | 0.19551 | 0.19584 | 0.19611 | 0.0 | 98.08 -Neigh | 0.00041366 | 0.00060952 | 0.00082064 | 0.0 | 0.31 -Comm | 0.0021496 | 0.0022282 | 0.0024025 | 0.2 | 1.12 -Output | 0.0002346 | 0.00024167 | 0.00027847 | 0.0 | 0.12 -Modify | 0.00016665 | 0.00017652 | 0.0001924 | 0.0 | 0.09 -Other | | 0.0005245 | | | 0.26 - -Nlocal: 37.5 ave 42 max 33 min -Histogram: 2 1 0 1 0 0 1 0 1 2 -Nghost: 202.25 ave 212 max 194 min -Histogram: 1 0 2 1 0 2 0 1 0 1 -Neighs: 307.625 ave 505 max 129 min -Histogram: 3 0 0 1 1 0 0 0 1 2 - -Total # of neighbors = 2461 -Ave neighs/atom = 8.20333 -Neighbor list builds = 15 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.16 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.16 deleted file mode 100644 index 2fc46da3cd..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.16 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 2 by 2 by 4 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 2 by 2 by 4 MPI processor grid - 4096 atoms - Time spent = 0.000462294 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos ewald 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver ewald ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.501 | 3.501 | 3.501 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7475938 0 0.50185691 -nan - 10 1.500011 -1.747529 0 0.50193816 -nan - 20 1.5000023 -1.7475152 0 0.50193898 -nan - 30 1.4999308 -1.747404 0 0.50194285 -nan - 40 1.4997722 -1.7471622 0 0.50194686 -nan - 50 1.4995835 -1.746878 0 0.50194808 -nan - 60 1.4996054 -1.7469114 0 0.50194749 -nan - 70 1.5004341 -1.7481558 0 0.50194592 -nan - 80 1.5033218 -1.7524875 0 0.50194458 -nan - 90 1.5108306 -1.7637462 0 0.50194636 -nan - 100 1.5292479 -1.7913449 0 0.50196695 -nan -Loop time of 80.2777 on 16 procs for 100 steps with 4096 atoms - -Performance: 538.132 tau/day, 1.246 timesteps/s -99.8% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0003705 | 0.00039807 | 0.00048542 | 0.0 | 0.00 -Kspace | 80.262 | 80.263 | 80.264 | 0.0 | 99.98 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.010191 | 0.011419 | 0.012416 | 0.6 | 0.01 -Output | 0.00028253 | 0.00033158 | 0.0004065 | 0.0 | 0.00 -Modify | 0.00082541 | 0.0008464 | 0.00087833 | 0.0 | 0.00 -Other | | 0.001511 | | | 0.00 - -Nlocal: 256 ave 256 max 256 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -Nghost: 2816 ave 2816 max 2816 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -Neighs: 32768 ave 32768 max 32768 min -Histogram: 16 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:01:22 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.2 deleted file mode 100644 index b6bf41de24..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.2 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 1 by 1 by 2 MPI processor grid - 4096 atoms - Time spent = 0.000344753 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos ewald 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver ewald ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7475938 0 0.50185691 11.99707 - 10 1.500011 -1.747529 0 0.50193816 11.997158 - 20 1.5000023 -1.7475152 0 0.50193898 11.997089 - 30 1.4999308 -1.747404 0 0.50194285 11.996517 - 40 1.4997722 -1.7471622 0 0.50194686 11.995248 - 50 1.4995835 -1.746878 0 0.50194808 11.993739 - 60 1.4996054 -1.7469114 0 0.50194749 11.993914 - 70 1.5004341 -1.7481558 0 0.50194592 12.000543 - 80 1.5033218 -1.7524875 0 0.50194458 12.023638 - 90 1.5108306 -1.7637462 0 0.50194636 12.083694 - 100 1.5292479 -1.7913449 0 0.50196695 12.230996 -Loop time of 566.796 on 2 procs for 100 steps with 4096 atoms - -Performance: 76.218 tau/day, 0.176 timesteps/s -100.0% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0010231 | 0.0010413 | 0.0010595 | 0.1 | 0.00 -Kspace | 566.77 | 566.77 | 566.77 | 0.0 | 99.99 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019707 | 0.01982 | 0.019932 | 0.1 | 0.00 -Output | 0.0002656 | 0.00029266 | 0.00031972 | 0.0 | 0.00 -Modify | 0.0055575 | 0.0055707 | 0.0055838 | 0.0 | 0.00 -Other | | 0.002497 | | | 0.00 - -Nlocal: 2048 ave 2048 max 2048 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Nghost: 7168 ave 7168 max 7168 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Neighs: 262144 ave 262144 max 262144 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:09:38 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.8 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.8 deleted file mode 100644 index 4a1a5b91ed..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.8 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 2 by 2 by 2 MPI processor grid - 4096 atoms - Time spent = 0.000232935 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos ewald 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver ewald ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.508 | 3.508 | 3.508 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7475938 0 0.50185691 -nan - 10 1.500011 -1.747529 0 0.50193816 -nan - 20 1.5000023 -1.7475152 0 0.50193898 -nan - 30 1.4999308 -1.747404 0 0.50194285 -nan - 40 1.4997722 -1.7471622 0 0.50194686 -nan - 50 1.4995835 -1.746878 0 0.50194808 -nan - 60 1.4996054 -1.7469114 0 0.50194749 -nan - 70 1.5004341 -1.7481558 0 0.50194592 -nan - 80 1.5033218 -1.7524875 0 0.50194458 -nan - 90 1.5108306 -1.7637462 0 0.50194636 -nan - 100 1.5292479 -1.7913449 0 0.50196695 -nan -Loop time of 154.44 on 8 procs for 100 steps with 4096 atoms - -Performance: 279.720 tau/day, 0.647 timesteps/s -99.9% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00049257 | 0.00051311 | 0.00059295 | 0.0 | 0.00 -Kspace | 154.42 | 154.42 | 154.42 | 0.0 | 99.99 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.012076 | 0.013177 | 0.014308 | 0.8 | 0.01 -Output | 0.00025177 | 0.00028065 | 0.00030136 | 0.0 | 0.00 -Modify | 0.0015776 | 0.0017182 | 0.0018268 | 0.2 | 0.00 -Other | | 0.001309 | | | 0.00 - -Nlocal: 512 ave 512 max 512 min -Histogram: 8 0 0 0 0 0 0 0 0 0 -Nghost: 3584 ave 3584 max 3584 min -Histogram: 8 0 0 0 0 0 0 0 0 0 -Neighs: 65536 ave 65536 max 65536 min -Histogram: 8 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:02:38 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.16 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.16 deleted file mode 100644 index 4bd0c3d4f3..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.16 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 2 by 2 by 4 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 2 by 2 by 4 MPI processor grid - 4096 atoms - Time spent = 0.000400543 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos fmm 0.001 -kspace_modify scafacos tolerance energy - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.501 | 3.501 | 3.501 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7475646 0 0.50188608 10.44368 - 10 1.5000016 -1.7475671 0 0.50188602 10.44369 - 20 1.4999827 -1.7475388 0 0.50188592 10.443564 - 30 1.4999016 -1.7474173 0 0.5018858 10.443023 - 40 1.4997356 -1.7471685 0 0.50188572 10.441917 - 50 1.4995414 -1.7468771 0 0.5018858 10.440623 - 60 1.4995587 -1.7469027 0 0.50188622 10.440739 - 70 1.5003837 -1.7481389 0 0.50188727 10.446238 - 80 1.5032684 -1.7524625 0 0.50188958 10.465466 - 90 1.5107749 -1.763714 0 0.50189507 10.515502 - 100 1.52919 -1.791306 0 0.50191895 10.638261 -Loop time of 4.23774 on 16 procs for 100 steps with 4096 atoms - -Performance: 10194.102 tau/day, 23.597 timesteps/s -99.6% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00038028 | 0.00040729 | 0.00046206 | 0.0 | 0.01 -Kspace | 4.2206 | 4.2211 | 4.2216 | 0.0 | 99.61 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011439 | 0.012491 | 0.013172 | 0.4 | 0.29 -Output | 0.00042915 | 0.000489 | 0.00061274 | 0.0 | 0.01 -Modify | 0.00093102 | 0.00099151 | 0.0010982 | 0.0 | 0.02 -Other | | 0.002255 | | | 0.05 - -Nlocal: 256 ave 256 max 256 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -Nghost: 2816 ave 2816 max 2816 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -Neighs: 32768 ave 32768 max 32768 min -Histogram: 16 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:06 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.2 deleted file mode 100644 index 50dcc99393..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.2 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 1 by 1 by 2 MPI processor grid - 4096 atoms - Time spent = 0.0003407 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos fmm 0.001 -kspace_modify scafacos tolerance energy - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7475646 0 0.50188608 10.44368 - 10 1.5000016 -1.7475671 0 0.50188602 10.44369 - 20 1.4999827 -1.7475388 0 0.50188592 10.443564 - 30 1.4999016 -1.7474173 0 0.5018858 10.443023 - 40 1.4997356 -1.7471685 0 0.50188572 10.441917 - 50 1.4995414 -1.7468771 0 0.5018858 10.440623 - 60 1.4995587 -1.7469027 0 0.50188622 10.440739 - 70 1.5003837 -1.7481389 0 0.50188727 10.446238 - 80 1.5032684 -1.7524625 0 0.50188958 10.465466 - 90 1.5107749 -1.763714 0 0.50189507 10.515502 - 100 1.52919 -1.791306 0 0.50191895 10.638261 -Loop time of 17.9401 on 2 procs for 100 steps with 4096 atoms - -Performance: 2408.014 tau/day, 5.574 timesteps/s -99.9% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0010042 | 0.0010235 | 0.0010428 | 0.1 | 0.01 -Kspace | 17.912 | 17.912 | 17.912 | 0.0 | 99.84 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.018252 | 0.018528 | 0.018804 | 0.2 | 0.10 -Output | 0.00034094 | 0.00035989 | 0.00037885 | 0.0 | 0.00 -Modify | 0.0055602 | 0.0056567 | 0.0057533 | 0.1 | 0.03 -Other | | 0.002716 | | | 0.02 - -Nlocal: 2048 ave 2048 max 2048 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Nghost: 7168 ave 7168 max 7168 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Neighs: 262144 ave 262144 max 262144 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:19 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.8 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.8 deleted file mode 100644 index 02a5528c59..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.8 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 2 by 2 by 2 MPI processor grid - 4096 atoms - Time spent = 0.000236988 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos fmm 0.001 -kspace_modify scafacos tolerance energy - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.508 | 3.508 | 3.508 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7475646 0 0.50188608 10.44368 - 10 1.5000016 -1.7475671 0 0.50188602 10.44369 - 20 1.4999827 -1.7475388 0 0.50188592 10.443564 - 30 1.4999016 -1.7474173 0 0.5018858 10.443023 - 40 1.4997356 -1.7471685 0 0.50188572 10.441917 - 50 1.4995414 -1.7468771 0 0.5018858 10.440623 - 60 1.4995587 -1.7469027 0 0.50188622 10.440739 - 70 1.5003837 -1.7481389 0 0.50188727 10.446238 - 80 1.5032684 -1.7524625 0 0.50188958 10.465466 - 90 1.5107749 -1.763714 0 0.50189507 10.515502 - 100 1.52919 -1.791306 0 0.50191895 10.638261 -Loop time of 5.96037 on 8 procs for 100 steps with 4096 atoms - -Performance: 7247.876 tau/day, 16.777 timesteps/s -99.8% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00049591 | 0.0005368 | 0.00056005 | 0.0 | 0.01 -Kspace | 5.94 | 5.941 | 5.9419 | 0.0 | 99.68 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013702 | 0.014631 | 0.015768 | 0.6 | 0.25 -Output | 0.00044751 | 0.00048846 | 0.00058961 | 0.0 | 0.01 -Modify | 0.0016675 | 0.0017205 | 0.0017893 | 0.1 | 0.03 -Other | | 0.001971 | | | 0.03 - -Nlocal: 512 ave 512 max 512 min -Histogram: 8 0 0 0 0 0 0 0 0 0 -Nghost: 3584 ave 3584 max 3584 min -Histogram: 8 0 0 0 0 0 0 0 0 0 -Neighs: 65536 ave 65536 max 65536 min -Histogram: 8 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:07 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.16 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.16 deleted file mode 100644 index 6e6e8f6e94..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.16 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 2 by 2 by 4 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 2 by 2 by 4 MPI processor grid - 4096 atoms - Time spent = 0.000361443 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.501 | 3.501 | 3.501 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7477245 0 0.50172614 10.443537 - 10 1.5000176 -1.7475898 0 0.50188725 10.443798 - 20 1.5000161 -1.7475262 0 0.50194874 10.443843 - 30 1.4999486 -1.7474019 0 0.50197176 10.443413 - 40 1.4997889 -1.7471525 0 0.50198161 10.442357 - 50 1.4995945 -1.7468614 0 0.50198122 10.441061 - 60 1.499609 -1.7468813 0 0.50198309 10.44116 - 70 1.5004314 -1.7481179 0 0.50197962 10.446638 - 80 1.5033149 -1.7524495 0 0.50197233 10.46585 - 90 1.5108219 -1.7637095 0 0.50197005 10.515883 - 100 1.529239 -1.7913105 0 0.501988 10.638649 -Loop time of 1.56685 on 16 procs for 100 steps with 4096 atoms - -Performance: 27571.239 tau/day, 63.822 timesteps/s -99.8% CPU use with 16 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00036407 | 0.00040755 | 0.00047517 | 0.0 | 0.03 -Kspace | 1.5521 | 1.553 | 1.5536 | 0.0 | 99.12 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.009537 | 0.010175 | 0.011894 | 0.6 | 0.65 -Output | 0.000319 | 0.00039139 | 0.00052881 | 0.0 | 0.02 -Modify | 0.00086999 | 0.00097834 | 0.0010362 | 0.0 | 0.06 -Other | | 0.001859 | | | 0.12 - -Nlocal: 256 ave 256 max 256 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -Nghost: 2816 ave 2816 max 2816 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -Neighs: 32768 ave 32768 max 32768 min -Histogram: 16 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.2 deleted file mode 100644 index 72a53c48ff..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.2 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 1 by 1 by 2 MPI processor grid - 4096 atoms - Time spent = 0.0003438 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7477245 0 0.50172614 10.443537 - 10 1.5000176 -1.7475898 0 0.50188725 10.443798 - 20 1.5000161 -1.7475262 0 0.50194874 10.443843 - 30 1.4999486 -1.7474019 0 0.50197176 10.443413 - 40 1.4997889 -1.7471525 0 0.50198161 10.442357 - 50 1.4995945 -1.7468614 0 0.50198122 10.441061 - 60 1.499609 -1.7468813 0 0.50198309 10.44116 - 70 1.5004314 -1.7481179 0 0.50197962 10.446638 - 80 1.5033149 -1.7524495 0 0.50197233 10.46585 - 90 1.5108219 -1.7637095 0 0.50197005 10.515883 - 100 1.529239 -1.7913105 0 0.501988 10.638649 -Loop time of 9.38943 on 2 procs for 100 steps with 4096 atoms - -Performance: 4600.920 tau/day, 10.650 timesteps/s -99.9% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0010064 | 0.0010065 | 0.0010066 | 0.0 | 0.01 -Kspace | 9.3602 | 9.3603 | 9.3604 | 0.0 | 99.69 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019444 | 0.01968 | 0.019916 | 0.2 | 0.21 -Output | 0.00033355 | 0.00035357 | 0.0003736 | 0.0 | 0.00 -Modify | 0.0055819 | 0.0056176 | 0.0056534 | 0.0 | 0.06 -Other | | 0.002495 | | | 0.03 - -Nlocal: 2048 ave 2048 max 2048 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Nghost: 7168 ave 7168 max 7168 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Neighs: 262144 ave 262144 max 262144 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:11 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.8 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.8 deleted file mode 100644 index b5e889dfc1..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.8 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.NaCl - orthogonal box = (0 0 0) to (1 1 1) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 8 atoms - -replicate 8 8 8 - orthogonal box = (0 0 0) to (8 8 8) - 2 by 2 by 2 MPI processor grid - 4096 atoms - Time spent = 0.000324488 secs - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance field - -timestep 0.005 -thermo 10 - -run 100 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.508 | 3.508 | 3.508 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7477245 0 0.50172614 10.443537 - 10 1.5000176 -1.7475898 0 0.50188725 10.443798 - 20 1.5000161 -1.7475262 0 0.50194874 10.443843 - 30 1.4999486 -1.7474019 0 0.50197176 10.443413 - 40 1.4997889 -1.7471525 0 0.50198161 10.442357 - 50 1.4995945 -1.7468614 0 0.50198122 10.441061 - 60 1.499609 -1.7468813 0 0.50198309 10.44116 - 70 1.5004314 -1.7481179 0 0.50197962 10.446638 - 80 1.5033149 -1.7524495 0 0.50197233 10.46585 - 90 1.5108219 -1.7637095 0 0.50197005 10.515883 - 100 1.529239 -1.7913105 0 0.501988 10.638649 -Loop time of 2.88506 on 8 procs for 100 steps with 4096 atoms - -Performance: 14973.700 tau/day, 34.661 timesteps/s -99.6% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.000489 | 0.00051507 | 0.00052857 | 0.0 | 0.02 -Kspace | 2.8657 | 2.866 | 2.8664 | 0.0 | 99.34 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014354 | 0.014851 | 0.015097 | 0.2 | 0.51 -Output | 0.00037169 | 0.00042769 | 0.00054169 | 0.0 | 0.01 -Modify | 0.0015774 | 0.0016578 | 0.0018044 | 0.2 | 0.06 -Other | | 0.001645 | | | 0.06 - -Nlocal: 512 ave 512 max 512 min -Histogram: 8 0 0 0 0 0 0 0 0 0 -Nghost: 3584 ave 3584 max 3584 min -Histogram: 8 0 0 0 0 0 0 0 0 0 -Neighs: 65536 ave 65536 max 65536 min -Histogram: 8 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 524288 -Ave neighs/atom = 128 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p3m.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p3m.2 deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.2 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.2 deleted file mode 100644 index 1ffab0ca6a..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.2 +++ /dev/null @@ -1,105 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 1000 atoms -change_box all boundary f f f - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos direct 0.001 - -timestep 0.005 -thermo 1 -run 20 -Setting up ScaFaCoS with solver direct ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.48 | 6.861 | 7.243 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777512 0 272.51604 0.17462195 - 5 286.36222 -4.382053 0 424.73173 0.26918926 - 6 481.42206 -4.3095567 0 717.1014 0.45274088 - 7 488.59167 -3.8685194 0 728.2861 0.45956866 - 8 497.85287 -3.0417966 0 742.99073 0.46838116 - 9 499.61615 -3.419003 0 745.2558 0.46983345 - 10 502.63684 -2.8360961 0 750.36521 0.47280809 - 11 504.4846 -2.7628105 0 753.20736 0.47462793 - 12 506.54485 -2.8460356 0 756.21142 0.47651441 - 13 508.27211 -2.730935 0 758.91482 0.47813752 - 14 510.57045 -2.6094877 0 762.48033 0.48031431 - 15 513.14798 -2.7150827 0 766.23717 0.48275229 - 16 515.78124 -2.3961811 0 770.50201 0.48526333 - 17 515.70265 -2.2982683 0 770.48215 0.48526617 - 18 515.7081 -2.1515983 0 770.63699 0.48530393 - 19 515.74906 -2.0581436 0 770.79182 0.48530977 - 20 515.70883 -1.8922577 0 770.89742 0.48527105 -Loop time of 0.284007 on 2 procs for 20 steps with 1000 atoms - -Performance: 30421.778 tau/day, 70.421 timesteps/s -99.1% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00022578 | 0.00022626 | 0.00022674 | 0.0 | 0.08 -Kspace | 0.18253 | 0.20503 | 0.22752 | 5.0 | 72.19 -Neigh | 0.05363 | 0.076239 | 0.098848 | 8.2 | 26.84 -Comm | 0.0014737 | 0.0016443 | 0.0018148 | 0.4 | 0.58 -Output | 0.000247 | 0.00032353 | 0.00040007 | 0.0 | 0.11 -Modify | 0.00029159 | 0.00029731 | 0.00030303 | 0.0 | 0.10 -Other | | 0.0002506 | | | 0.09 - -Nlocal: 500 ave 516 max 484 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 456.5 ave 475 max 438 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 123908 ave 172139 max 75678 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 247817 -Ave neighs/atom = 247.817 -Neighbor list builds = 19 -Dangerous builds = 18 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.8 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.8 deleted file mode 100644 index e72ade73b5..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.8 +++ /dev/null @@ -1,105 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 1000 atoms -change_box all boundary f f f - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos direct 0.001 - -timestep 0.005 -thermo 1 -run 20 -Setting up ScaFaCoS with solver direct ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.164 | 4.26 | 4.546 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777512 0 272.51604 0.17462195 - 5 286.36222 -4.382053 0 424.73173 0.26918926 - 6 481.42206 -4.3095567 0 717.1014 0.45274088 - 7 488.59167 -3.8685194 0 728.2861 0.45956866 - 8 497.85287 -3.0417966 0 742.99073 0.46838116 - 9 499.61615 -3.419003 0 745.2558 0.46983345 - 10 502.63684 -2.8360961 0 750.36521 0.47280809 - 11 504.4846 -2.7628105 0 753.20736 0.47462793 - 12 506.54485 -2.8460356 0 756.21142 0.47651441 - 13 508.27211 -2.730935 0 758.91482 0.47813752 - 14 510.57045 -2.6094877 0 762.48033 0.48031431 - 15 513.14798 -2.7150827 0 766.23717 0.48275229 - 16 515.78124 -2.3961811 0 770.50201 0.48526333 - 17 515.70265 -2.2982683 0 770.48215 0.48526617 - 18 515.7081 -2.1515983 0 770.63699 0.48530393 - 19 515.74906 -2.0581436 0 770.79182 0.48530977 - 20 515.70883 -1.8922577 0 770.89742 0.48527105 -Loop time of 0.0883947 on 8 procs for 20 steps with 1000 atoms - -Performance: 97743.448 tau/day, 226.258 timesteps/s -99.2% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0002284 | 0.00024167 | 0.00029922 | 0.0 | 0.27 -Kspace | 0.055725 | 0.063153 | 0.071883 | 2.4 | 71.44 -Neigh | 0.012251 | 0.021348 | 0.029026 | 4.3 | 24.15 -Comm | 0.0025573 | 0.0029825 | 0.0034359 | 0.5 | 3.37 -Output | 0.00034451 | 0.00044149 | 0.00057721 | 0.0 | 0.50 -Modify | 7.8917e-05 | 8.437e-05 | 8.9407e-05 | 0.0 | 0.10 -Other | | 0.0001439 | | | 0.16 - -Nlocal: 125 ave 133 max 113 min -Histogram: 2 0 0 0 0 1 1 0 2 2 -Nghost: 773.625 ave 788 max 764 min -Histogram: 1 1 2 1 1 0 0 0 1 1 -Neighs: 30977.1 ave 50690 max 10447 min -Histogram: 1 1 1 0 1 1 0 0 2 1 - -Total # of neighbors = 247817 -Ave neighs/atom = 247.817 -Neighbor list builds = 19 -Dangerous builds = 18 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.2 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.2 deleted file mode 100644 index e8e614004d..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.2 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 1000 atoms -change_box all boundary f f f - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos fmm 0.001 -kspace_modify scafacos tolerance energy_rel -kspace_modify scafacos fmm_tuning 1 -ScaFaCoS setting fmm inhomogen tuning ... - -timestep 0.005 -thermo 1 - -run 20 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.48 | 6.861 | 7.243 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417141 0 1.6235786 0.0015676581 - 1 18.780412 -10.770009 0 17.372438 0.016719188 - 2 65.294131 -11.084501 0 86.758754 0.06035827 - 3 121.92555 -7.0612033 0 175.64423 0.1140457 - 4 185.71165 -5.8781334 0 272.41077 0.17455524 - 5 286.28339 -4.3800108 0 424.61565 0.26911306 - 6 481.28097 -4.3052012 0 716.89433 0.45262045 - 7 487.26022 -3.8672741 0 726.29216 0.45830216 - 8 493.65478 -3.0242687 0 736.71742 0.46443761 - 9 495.66203 -3.4336343 0 739.31592 0.46613014 - 10 498.41831 -2.8837072 0 743.99613 0.46887706 - 11 499.20944 -2.7724783 0 745.29287 0.46966875 - 12 500.97345 -2.8281484 0 747.88057 0.47126462 - 13 507.46412 -2.7752775 0 757.65971 0.47728761 - 14 525.35729 -2.5749814 0 784.67292 0.49422171 - 15 563.9578 -2.9982381 0 842.09253 0.53043696 - 16 645.47602 -2.5519203 0 964.69389 0.60730795 - 17 647.09276 -2.2568468 0 967.41166 0.60891914 - 18 647.12596 -2.2791003 0 967.43915 0.60900309 - 19 647.24862 -2.2495226 0 967.65253 0.60908339 - 20 647.51175 -2.0239179 0 968.27244 0.60932598 -Loop time of 0.701186 on 2 procs for 20 steps with 1000 atoms - -Performance: 12321.981 tau/day, 28.523 timesteps/s -99.7% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00022388 | 0.00022912 | 0.00023437 | 0.0 | 0.03 -Kspace | 0.60189 | 0.62405 | 0.64621 | 2.8 | 89.00 -Neigh | 0.051681 | 0.073973 | 0.096265 | 8.2 | 10.55 -Comm | 0.0016983 | 0.0018919 | 0.0020854 | 0.4 | 0.27 -Output | 0.00034356 | 0.00044572 | 0.00054789 | 0.0 | 0.06 -Modify | 0.00031281 | 0.0003171 | 0.00032139 | 0.0 | 0.05 -Other | | 0.0002786 | | | 0.04 - -Nlocal: 500 ave 509 max 491 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 455.5 ave 467 max 444 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 122171 ave 171834 max 72508 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 244342 -Ave neighs/atom = 244.342 -Neighbor list builds = 19 -Dangerous builds = 18 -Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.8 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.8 deleted file mode 100644 index 22d1140813..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.8 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 1000 atoms -change_box all boundary f f f - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos fmm 0.001 -kspace_modify scafacos tolerance energy_rel -kspace_modify scafacos fmm_tuning 1 -ScaFaCoS setting fmm inhomogen tuning ... - -timestep 0.005 -thermo 1 - -run 20 -Setting up ScaFaCoS with solver fmm ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.164 | 4.26 | 4.546 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417141 0 1.6235786 0.0015676581 - 1 18.780412 -10.770009 0 17.372438 0.016719188 - 2 65.294131 -11.084501 0 86.758754 0.06035827 - 3 121.92555 -7.0612033 0 175.64423 0.1140457 - 4 185.71165 -5.8781334 0 272.41077 0.17455524 - 5 286.28339 -4.3800108 0 424.61565 0.26911306 - 6 481.28097 -4.3052012 0 716.89433 0.45262045 - 7 487.26022 -3.8672741 0 726.29216 0.45830216 - 8 493.65478 -3.0242687 0 736.71742 0.46443761 - 9 495.66203 -3.4336343 0 739.31592 0.46613014 - 10 498.41831 -2.8837072 0 743.99613 0.46887706 - 11 499.20944 -2.7724783 0 745.29287 0.46966875 - 12 500.97345 -2.8281484 0 747.88057 0.47126462 - 13 507.46412 -2.7752775 0 757.65971 0.47728761 - 14 525.35729 -2.5749814 0 784.67292 0.49422171 - 15 563.9578 -2.9982381 0 842.09253 0.53043696 - 16 645.47602 -2.5519203 0 964.69389 0.60730795 - 17 647.09276 -2.2568468 0 967.41166 0.60891914 - 18 647.12596 -2.2791003 0 967.43915 0.60900309 - 19 647.24862 -2.2495226 0 967.65253 0.60908339 - 20 647.51175 -2.0239179 0 968.27244 0.60932598 -Loop time of 0.569395 on 8 procs for 20 steps with 1000 atoms - -Performance: 15174.000 tau/day, 35.125 timesteps/s -99.3% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00021982 | 0.00023353 | 0.0002408 | 0.0 | 0.04 -Kspace | 0.53679 | 0.54466 | 0.55292 | 0.8 | 95.66 -Neigh | 0.011844 | 0.02033 | 0.028357 | 4.2 | 3.57 -Comm | 0.0028894 | 0.0031579 | 0.0034704 | 0.4 | 0.55 -Output | 0.0005579 | 0.00067073 | 0.0008719 | 0.0 | 0.12 -Modify | 0.0001018 | 0.00011405 | 0.00012612 | 0.0 | 0.02 -Other | | 0.0002268 | | | 0.04 - -Nlocal: 125 ave 137 max 111 min -Histogram: 1 1 0 0 0 2 2 1 0 1 -Nghost: 768.875 ave 788 max 761 min -Histogram: 4 0 2 0 0 0 1 0 0 1 -Neighs: 30542.8 ave 48077 max 10011 min -Histogram: 1 1 1 0 1 1 0 0 0 3 - -Total # of neighbors = 244342 -Ave neighs/atom = 244.342 -Neighbor list builds = 19 -Dangerous builds = 18 -Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.2 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.2 deleted file mode 100644 index bd7e7fee1f..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.2 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 1000 atoms -change_box all boundary f f f - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance potential - -timestep 0.005 -thermo 1 - -run 20 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.48 | 6.861 | 7.243 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777511 0 272.51603 0.17462194 - 5 286.36221 -4.3820531 0 424.73172 0.26918925 - 6 481.42203 -4.3095567 0 717.10136 0.45274086 - 7 488.59165 -3.8685193 0 728.28607 0.45956865 - 8 497.85288 -3.0417938 0 742.99075 0.46838117 - 9 499.61619 -3.4190063 0 745.25585 0.46983349 - 10 502.63691 -2.8360951 0 750.36531 0.47280815 - 11 504.4847 -2.7628089 0 753.20751 0.47462802 - 12 506.54494 -2.8460319 0 756.21157 0.4765145 - 13 508.2722 -2.7309328 0 758.91497 0.47813761 - 14 510.57053 -2.6094792 0 762.48045 0.48031438 - 15 513.14804 -2.7150819 0 766.23726 0.48275234 - 16 515.78127 -2.3961749 0 770.50206 0.48526336 - 17 515.70267 -2.2982581 0 770.48219 0.48526619 - 18 515.70813 -2.1516075 0 770.63702 0.48530395 - 19 515.74908 -2.0581483 0 770.79185 0.48530979 - 20 515.70881 -1.892235 0 770.89742 0.48527104 -Loop time of 0.701267 on 2 procs for 20 steps with 1000 atoms - -Performance: 12320.557 tau/day, 28.520 timesteps/s -99.6% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0002265 | 0.00022769 | 0.00022888 | 0.0 | 0.03 -Kspace | 0.60195 | 0.62374 | 0.64554 | 2.8 | 88.95 -Neigh | 0.05268 | 0.074592 | 0.096504 | 8.0 | 10.64 -Comm | 0.0015199 | 0.0016934 | 0.0018668 | 0.4 | 0.24 -Output | 0.00031519 | 0.00041544 | 0.0005157 | 0.0 | 0.06 -Modify | 0.00029492 | 0.00030565 | 0.00031638 | 0.0 | 0.04 -Other | | 0.000288 | | | 0.04 - -Nlocal: 500 ave 516 max 484 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 456.5 ave 475 max 438 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 123908 ave 172139 max 75678 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 247817 -Ave neighs/atom = 247.817 -Neighbor list builds = 19 -Dangerous builds = 18 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.4 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.4 deleted file mode 100644 index 8a7e591f9a..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.4 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 1000 atoms -change_box all boundary f f f - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance potential - -timestep 0.005 -thermo 1 - -run 20 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.837 | 5.123 | 5.6 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777511 0 272.51603 0.17462194 - 5 286.36221 -4.3820531 0 424.73172 0.26918925 - 6 481.42203 -4.3095567 0 717.10136 0.45274086 - 7 488.59165 -3.8685193 0 728.28607 0.45956865 - 8 497.85288 -3.0417938 0 742.99075 0.46838117 - 9 499.61619 -3.4190063 0 745.25585 0.46983349 - 10 502.63691 -2.8360951 0 750.36531 0.47280815 - 11 504.4847 -2.7628089 0 753.20751 0.47462802 - 12 506.54494 -2.8460319 0 756.21157 0.4765145 - 13 508.2722 -2.7309328 0 758.91497 0.47813761 - 14 510.57053 -2.6094792 0 762.48045 0.48031438 - 15 513.14804 -2.7150819 0 766.23726 0.48275234 - 16 515.78127 -2.3961749 0 770.50206 0.48526336 - 17 515.70267 -2.2982581 0 770.48219 0.48526619 - 18 515.70813 -2.1516075 0 770.63702 0.48530395 - 19 515.74908 -2.0581483 0 770.79185 0.48530979 - 20 515.70881 -1.892235 0 770.89742 0.48527104 -Loop time of 0.427495 on 4 procs for 20 steps with 1000 atoms - -Performance: 20210.785 tau/day, 46.784 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0002327 | 0.00023341 | 0.00023437 | 0.0 | 0.05 -Kspace | 0.36897 | 0.38411 | 0.39988 | 1.9 | 89.85 -Neigh | 0.023831 | 0.039796 | 0.055124 | 6.1 | 9.31 -Comm | 0.0022776 | 0.0025444 | 0.0028152 | 0.4 | 0.60 -Output | 0.00033784 | 0.0004344 | 0.00057077 | 0.0 | 0.10 -Modify | 0.00016117 | 0.00016713 | 0.00017095 | 0.0 | 0.04 -Other | | 0.0002093 | | | 0.05 - -Nlocal: 250 ave 259 max 238 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Nghost: 672.25 ave 683 max 663 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 61954.2 ave 97157 max 25016 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 247817 -Ave neighs/atom = 247.817 -Neighbor list builds = 19 -Dangerous builds = 18 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.8 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.8 deleted file mode 100644 index 13922c09ac..0000000000 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.8 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -# Point dipoles in a 2d box - -units lj -atom_style charge - -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 1000 atoms -change_box all boundary f f f - -velocity all create 1.5 49893 - -neighbor 1.0 bin -neigh_modify delay 0 - -fix 1 all nve - -# LAMMPS computes pairwise and long-range Coulombics - -#pair_style coul/long 3.0 -#pair_coeff * * -#kspace_style pppm 1.0e-3 - -# Scafacos computes entire long-range Coulombics -# use dummy pair style to perform atom sorting - -pair_style zero 1.0 -pair_coeff * * - -#fix 2 all scafacos p3m tolerance field 0.001 - -kspace_style scafacos p2nfft 0.001 -kspace_modify scafacos tolerance potential - -timestep 0.005 -thermo 1 - -run 20 -Setting up ScaFaCoS with solver p2nfft ... -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair zero, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.164 | 4.26 | 4.546 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777511 0 272.51603 0.17462194 - 5 286.36221 -4.3820531 0 424.73172 0.26918925 - 6 481.42203 -4.3095567 0 717.10136 0.45274086 - 7 488.59165 -3.8685193 0 728.28607 0.45956865 - 8 497.85288 -3.0417938 0 742.99075 0.46838117 - 9 499.61619 -3.4190063 0 745.25585 0.46983349 - 10 502.63691 -2.8360951 0 750.36531 0.47280815 - 11 504.4847 -2.7628089 0 753.20751 0.47462802 - 12 506.54494 -2.8460319 0 756.21157 0.4765145 - 13 508.2722 -2.7309328 0 758.91497 0.47813761 - 14 510.57053 -2.6094792 0 762.48045 0.48031438 - 15 513.14804 -2.7150819 0 766.23726 0.48275234 - 16 515.78127 -2.3961749 0 770.50206 0.48526336 - 17 515.70267 -2.2982581 0 770.48219 0.48526619 - 18 515.70813 -2.1516075 0 770.63702 0.48530395 - 19 515.74908 -2.0581483 0 770.79185 0.48530979 - 20 515.70881 -1.892235 0 770.89742 0.48527104 -Loop time of 0.242145 on 8 procs for 20 steps with 1000 atoms - -Performance: 35681.038 tau/day, 82.595 timesteps/s -99.2% CPU use with 8 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0002315 | 0.00023672 | 0.00024652 | 0.0 | 0.10 -Kspace | 0.20915 | 0.21666 | 0.22564 | 1.3 | 89.48 -Neigh | 0.012218 | 0.021341 | 0.029026 | 4.3 | 8.81 -Comm | 0.0028954 | 0.0031248 | 0.0033553 | 0.3 | 1.29 -Output | 0.00039291 | 0.00049406 | 0.00066066 | 0.0 | 0.20 -Modify | 8.7976e-05 | 9.2953e-05 | 9.7752e-05 | 0.0 | 0.04 -Other | | 0.0001938 | | | 0.08 - -Nlocal: 125 ave 133 max 113 min -Histogram: 2 0 0 0 0 1 1 0 2 2 -Nghost: 773.625 ave 788 max 764 min -Histogram: 1 1 2 1 1 0 0 0 1 1 -Neighs: 30977.1 ave 50690 max 10447 min -Histogram: 1 1 1 0 1 1 0 0 2 1 - -Total # of neighbors = 247817 -Ave neighs/atom = 247.817 -Neighbor list builds = 19 -Dangerous builds = 18 -Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.1 new file mode 100644 index 0000000000..e0b10de95e --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.1 @@ -0,0 +1,92 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task + +units lj +atom_style charge + +read_data data.cloud_wall + orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 300 atoms + +velocity all set 0.0 0.0 0.0 mom no + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve +kspace_style scafacos ewald 0.001 +kspace_modify scafacos tolerance field + +timestep 0.005 + +thermo_style custom step atoms cpu temp pe ke etotal ecoul press + +run_style verlet + +#dump simple all custom 1000 id x y z vx vy vz +#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass +#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass +#dump_modify dmpvtk pad 7 + +thermo 10 +run 100 +Setting up ScaFaCoS with solver ewald ... +WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes +Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press + 0 300 0 0 0.49647271 0 0.49647271 0 0 + 10 300 0.13361073 0.015454603 0.47336798 0.023104631 0.49647261 0 0.0046209262 + 20 300 0.26624846 0.062286838 0.40335451 0.093118823 0.49647334 0 0.018623765 + 30 300 0.39882493 0.14309258 0.2825546 0.21392341 0.49647801 0 0.042784682 + 40 300 0.53216863 0.52823732 0.08958779 0.78971479 0.87930258 0 0.15794296 + 50 300 0.66626191 1.1912156 -0.082808834 1.7808674 1.6980585 0 0.35617347 + 60 300 0.80045819 1.3877079 -0.37658402 2.0746234 1.6980393 0 0.41492467 + 70 300 0.93514919 1.7017671 -0.84569366 2.5441418 1.6984482 0 0.50882837 + 80 300 1.0722892 15.128456 -3.370646 22.617042 19.246396 0 4.5234083 + 90 300 1.2106726 41.994547 -2.2024419 62.781847 60.579406 0 12.556369 + 100 300 1.3514247 41.352114 -0.92449496 61.821411 60.896916 0 12.364282 +Loop time of 1.35144 on 1 procs for 100 steps with 300 atoms + +Performance: 31966.000 tau/day, 73.995 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 +Kspace | 1.3486 | 1.3486 | 1.3486 | 0.0 | 99.79 +Neigh | 0.0019956 | 0.0019956 | 0.0019956 | 0.0 | 0.15 +Comm | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 +Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 +Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 +Other | | 0.000195 | | | 0.01 + +Nlocal: 300 ave 300 max 300 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 374 ave 374 max 374 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2465 ave 2465 max 2465 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2465 +Ave neighs/atom = 8.21667 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.4 new file mode 100644 index 0000000000..f881ed003a --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.4 @@ -0,0 +1,92 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task + +units lj +atom_style charge + +read_data data.cloud_wall + orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 300 atoms + +velocity all set 0.0 0.0 0.0 mom no + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve +kspace_style scafacos ewald 0.001 +kspace_modify scafacos tolerance field + +timestep 0.005 + +thermo_style custom step atoms cpu temp pe ke etotal ecoul press + +run_style verlet + +#dump simple all custom 1000 id x y z vx vy vz +#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass +#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass +#dump_modify dmpvtk pad 7 + +thermo 10 +run 100 +Setting up ScaFaCoS with solver ewald ... +WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes +Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press + 0 300 0 0 0.49647271 0 0.49647271 0 0 + 10 300 0.04107213 0.015454603 0.47336798 0.023104631 0.49647261 0 0.0046209262 + 20 300 0.083310604 0.062286838 0.40335451 0.093118823 0.49647334 0 0.018623765 + 30 300 0.12387085 0.14309258 0.2825546 0.21392341 0.49647801 0 0.042784682 + 40 300 0.1672492 0.52823732 0.08958779 0.78971479 0.87930258 0 0.15794296 + 50 300 0.21049809 1.1912156 -0.082808834 1.7808674 1.6980585 0 0.35617347 + 60 300 0.25216699 1.3877079 -0.37658402 2.0746234 1.6980393 0 0.41492467 + 70 300 0.29355645 1.7017671 -0.84569366 2.5441418 1.6984482 0 0.50882837 + 80 300 0.33713698 15.128456 -3.370646 22.617042 19.246396 0 4.5234083 + 90 300 0.38109112 41.994547 -2.2024419 62.781847 60.579406 0 12.556369 + 100 300 0.4267664 41.352114 -0.92449496 61.821411 60.896916 0 12.364282 +Loop time of 0.426857 on 4 procs for 100 steps with 300 atoms + +Performance: 101204.784 tau/day, 234.270 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6689e-05 | 1.8835e-05 | 2.2173e-05 | 0.0 | 0.00 +Kspace | 0.42368 | 0.42384 | 0.42405 | 0.0 | 99.29 +Neigh | 0.00040579 | 0.00056726 | 0.00075126 | 0.0 | 0.13 +Comm | 0.0010395 | 0.0010909 | 0.001189 | 0.2 | 0.26 +Output | 0.00015545 | 0.00034326 | 0.00090313 | 0.0 | 0.08 +Modify | 9.8705e-05 | 0.00010544 | 0.00011539 | 0.0 | 0.02 +Other | | 0.0008868 | | | 0.21 + +Nlocal: 75 ave 81 max 70 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 282.5 ave 290 max 274 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 616.25 ave 983 max 283 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 2465 +Ave neighs/atom = 8.21667 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.1 similarity index 51% rename from examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.1 index 714ce85a5f..da0c698187 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units lj atom_style charge @@ -59,41 +58,41 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 - 10 300 0.063865185 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823 - 20 300 0.12760854 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642 - 30 300 0.19143319 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548 - 40 300 0.25553131 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903 - 50 300 0.31961966 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462 - 60 300 0.38388991 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911 - 70 300 0.44797421 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274 - 80 300 0.50961447 15.358343 -3.368063 22.960722 19.592659 0 4.4798757 - 90 300 0.57181501 42.280432 -2.1623864 63.209247 61.04686 0 12.56977 - 100 300 0.63501096 41.48079 -0.89904529 62.013782 61.114736 0 12.372788 -Loop time of 0.635022 on 1 procs for 100 steps with 300 atoms + 10 300 0.025602102 0.015455672 0.47336221 0.023106229 0.49646844 0 0.020399986 + 20 300 0.051156282 0.062291145 0.40334518 0.093125262 0.49647044 0 0.032069892 + 30 300 0.076699495 0.14310262 0.28254543 0.21393842 0.49648385 0 0.052205865 + 40 300 0.10232902 0.52932294 0.089676201 0.79133779 0.88101399 0 0.16125676 + 50 300 0.12800455 1.1962334 -0.082794531 1.788369 1.7055744 0 0.35491397 + 60 300 0.1537931 1.3927481 -0.37659486 2.0821585 1.7055636 0 0.40387853 + 70 300 0.17947531 1.7068337 -0.84572368 2.5517165 1.7059928 0 0.4821525 + 80 300 0.20517826 15.509932 -3.369527 23.187348 19.817821 0 4.5251521 + 90 300 0.23049045 42.26862 -2.0785273 63.191586 61.113059 0 12.569033 + 100 300 0.25625205 41.459415 -0.88546313 61.981825 61.096362 0 12.36685 +Loop time of 0.256263 on 1 procs for 100 steps with 300 atoms -Performance: 68029.122 tau/day, 157.475 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 168576.488 tau/day, 390.223 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 -Kspace | 0.62877 | 0.62877 | 0.62877 | 0.0 | 99.01 -Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.56 -Comm | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.16 -Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 -Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.16 -Other | | 0.0004218 | | | 0.07 +Pair | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 +Kspace | 0.25335 | 0.25335 | 0.25335 | 0.0 | 98.86 +Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.79 +Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.11 +Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.06 +Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.09 +Other | | 0.0002046 | | | 0.08 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 374 ave 374 max 374 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2459 ave 2459 max 2459 min +Neighs: 2461 ave 2461 max 2461 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2459 -Ave neighs/atom = 8.19667 +Total # of neighbors = 2461 +Ave neighs/atom = 8.20333 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.4 new file mode 100644 index 0000000000..30fa988863 --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.4 @@ -0,0 +1,98 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +units lj +atom_style charge + +read_data data.cloud_wall + orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 300 atoms + +velocity all set 0.0 0.0 0.0 mom no + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve + + +#pair_style coul/long 3.0 +#pair_coeff * * +#kspace_style pppm 1.0e-3 + +kspace_style scafacos fmm 1.0e-3 +kspace_modify scafacos tolerance energy_rel +kspace_modify scafacos fmm_tuning 1 +ScaFaCoS setting fmm inhomogen tuning ... + +timestep 0.005 + +thermo_style custom step atoms cpu temp pe ke etotal ecoul press + +run_style verlet + +#dump simple all custom 1000 id x y z vx vy vz +#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass +#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass +#dump_modify dmpvtk pad 7 + +thermo 10 +run 100 +Setting up ScaFaCoS with solver fmm ... +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes +Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press + 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 + 10 300 0.01548481 0.015455672 0.47336221 0.023106229 0.49646844 0 0.020399986 + 20 300 0.031042576 0.062291145 0.40334518 0.093125262 0.49647044 0 0.032069892 + 30 300 0.044115782 0.14310262 0.28254543 0.21393842 0.49648385 0 0.052205865 + 40 300 0.059348583 0.52932294 0.089676201 0.79133779 0.88101399 0 0.16125676 + 50 300 0.071757555 1.1962334 -0.082794531 1.788369 1.7055744 0 0.35491397 + 60 300 0.088143587 1.3927481 -0.37659486 2.0821585 1.7055636 0 0.40387853 + 70 300 0.099860907 1.7068337 -0.84572368 2.5517165 1.7059928 0 0.4821525 + 80 300 0.11159992 15.509932 -3.369527 23.187348 19.817821 0 4.5251521 + 90 300 0.12841201 42.26862 -2.0785273 63.191586 61.113059 0 12.569033 + 100 300 0.14122367 41.459415 -0.88546313 61.981825 61.096362 0 12.36685 +Loop time of 0.141343 on 4 procs for 100 steps with 300 atoms + +Performance: 305639.349 tau/day, 707.498 timesteps/s +94.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5988e-05 | 2.9087e-05 | 3.2663e-05 | 0.0 | 0.02 +Kspace | 0.13587 | 0.13743 | 0.13808 | 0.2 | 97.23 +Neigh | 0.00041199 | 0.00057679 | 0.00076771 | 0.0 | 0.41 +Comm | 0.001039 | 0.0015332 | 0.0029936 | 2.2 | 1.08 +Output | 0.00017786 | 0.00044322 | 0.0012352 | 0.0 | 0.31 +Modify | 0.00017333 | 0.00018805 | 0.00020623 | 0.0 | 0.13 +Other | | 0.001146 | | | 0.81 + +Nlocal: 75 ave 80 max 71 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 282.5 ave 290 max 275 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 615.25 ave 970 max 292 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 2461 +Ave neighs/atom = 8.20333 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.1 similarity index 64% rename from examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.1 index f47f24edee..10c2fa166b 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units lj @@ -52,31 +51,31 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091 - 10 300 0.071435928 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984 - 20 300 0.14302707 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581 - 30 300 0.21480989 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382 - 40 300 0.28638172 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862 - 50 300 0.35810781 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982 - 60 300 0.42993116 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499 - 70 300 0.50181961 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445 - 80 300 0.57404566 20.692093 -3.32971 30.93468 27.60497 0 6.0759456 - 90 300 0.64724708 48.999403 -2.1632167 73.254107 71.090891 0 14.578714 - 100 300 0.72128963 51.199785 -0.81127924 76.543678 75.732399 0 15.281693 -Loop time of 0.721302 on 1 procs for 100 steps with 300 atoms + 10 300 0.028267145 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984 + 20 300 0.056742668 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581 + 30 300 0.085426331 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382 + 40 300 0.11415625 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862 + 50 300 0.14363861 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982 + 60 300 0.17313194 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499 + 70 300 0.20299363 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445 + 80 300 0.23256087 20.692093 -3.32971 30.93468 27.60497 0 6.0759456 + 90 300 0.26286936 48.999403 -2.1632167 73.254107 71.090891 0 14.578714 + 100 300 0.29372239 51.199785 -0.81127924 76.543678 75.732399 0 15.281693 +Loop time of 0.293738 on 1 procs for 100 steps with 300 atoms -Performance: 59891.733 tau/day, 138.638 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 147070.013 tau/day, 340.440 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 -Kspace | 0.71502 | 0.71502 | 0.71502 | 0.0 | 99.13 -Neigh | 0.0035415 | 0.0035415 | 0.0035415 | 0.0 | 0.49 -Comm | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.14 -Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 -Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.14 -Other | | 0.0004385 | | | 0.06 +Pair | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 +Kspace | 0.29081 | 0.29081 | 0.29081 | 0.0 | 99.00 +Neigh | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.68 +Comm | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.11 +Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.06 +Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.07 +Other | | 0.0001831 | | | 0.06 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.4 similarity index 64% rename from examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.4 rename to examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.4 index d5a07e0324..aa828ed159 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.4 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units lj @@ -52,31 +51,31 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091 - 10 300 0.02743125 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984 - 20 300 0.05494833 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581 - 30 300 0.082517862 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382 - 40 300 0.11015558 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862 - 50 300 0.13790298 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982 - 60 300 0.1660006 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499 - 70 300 0.1937964 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445 - 80 300 0.22181106 20.692093 -3.32971 30.93468 27.60497 0 6.0759456 - 90 300 0.25105524 48.999403 -2.1632167 73.254107 71.090891 0 14.578714 - 100 300 0.28086019 51.199785 -0.81127924 76.543678 75.732399 0 15.281693 -Loop time of 0.280875 on 4 procs for 100 steps with 300 atoms + 10 300 0.013789177 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984 + 20 300 0.025422812 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581 + 30 300 0.039611578 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382 + 40 300 0.051841736 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862 + 50 300 0.07456398 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982 + 60 300 0.087505341 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499 + 70 300 0.10280418 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445 + 80 300 0.1173315 20.692093 -3.32971 30.93468 27.60497 0 6.0759456 + 90 300 0.13260174 48.999403 -2.1632167 73.254107 71.090891 0 14.578714 + 100 300 0.14577007 51.199785 -0.81127924 76.543678 75.732399 0 15.281693 +Loop time of 0.145873 on 4 procs for 100 steps with 300 atoms -Performance: 153805.254 tau/day, 356.031 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 296148.120 tau/day, 685.528 timesteps/s +92.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.6744e-05 | 6.0022e-05 | 6.4135e-05 | 0.0 | 0.02 -Kspace | 0.27651 | 0.27682 | 0.27714 | 0.0 | 98.56 -Neigh | 0.00079465 | 0.001082 | 0.0014107 | 0.8 | 0.39 -Comm | 0.0019372 | 0.002014 | 0.0020835 | 0.1 | 0.72 -Output | 0.00018406 | 0.00019914 | 0.00023413 | 0.0 | 0.07 -Modify | 0.0002749 | 0.00028563 | 0.00029325 | 0.0 | 0.10 -Other | | 0.0004173 | | | 0.15 +Pair | 2.3842e-05 | 2.5034e-05 | 2.7657e-05 | 0.0 | 0.02 +Kspace | 0.14221 | 0.14239 | 0.14264 | 0.0 | 97.61 +Neigh | 0.00041676 | 0.0005784 | 0.00076866 | 0.0 | 0.40 +Comm | 0.0013564 | 0.0014941 | 0.0016375 | 0.3 | 1.02 +Output | 0.00017166 | 0.00033867 | 0.00083518 | 0.0 | 0.23 +Modify | 0.00012016 | 0.00012261 | 0.0001266 | 0.0 | 0.08 +Other | | 0.0009243 | | | 0.63 Nlocal: 75 ave 81 max 69 min Histogram: 1 0 0 0 1 1 0 0 0 1 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.1 new file mode 100644 index 0000000000..9410529284 --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.1 @@ -0,0 +1,92 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task + +units lj +atom_style charge + +read_data data.cloud_wall + orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 300 atoms + +velocity all set 0.0 0.0 0.0 mom no + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve +kspace_style scafacos p3m 0.001 +kspace_modify scafacos tolerance field + +timestep 0.005 + +thermo_style custom step atoms cpu temp pe ke etotal ecoul press + +run_style verlet + +#dump simple all custom 1000 id x y z vx vy vz +#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass +#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass +#dump_modify dmpvtk pad 7 + +thermo 10 +run 100 +Setting up ScaFaCoS with solver p3m ... +WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes +Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press + 0 300 0 0 0.49619864 0 0.49619864 0 0 + 10 300 0.018853664 0.015458704 0.47310664 0.023110763 0.4962174 0 0.0046221526 + 20 300 0.037713289 0.062303961 0.40312435 0.093144421 0.49626877 0 0.018628884 + 30 300 0.055995226 0.14313464 0.28239193 0.21398628 0.49637821 0 0.042797257 + 40 300 0.074442625 0.53306643 0.089950137 0.79693431 0.88688444 0 0.15938686 + 50 300 0.093066454 1.1925037 -0.08272797 1.7827931 1.7000651 0 0.35655861 + 60 300 0.11158967 1.3890617 -0.37645444 2.0766472 1.7001927 0 0.41532944 + 70 300 0.1300416 1.7033725 -0.84587122 2.5465418 1.7006706 0 0.50930837 + 80 300 0.14844203 15.906218 -3.3586154 23.779796 20.421181 0 4.7559592 + 90 300 0.1676445 42.749883 -2.2769116 63.911076 61.634164 0 12.782215 + 100 300 0.1866703 42.25523 -0.84978755 63.171569 62.321782 0 12.634314 +Loop time of 0.186683 on 1 procs for 100 steps with 300 atoms + +Performance: 231408.103 tau/day, 535.667 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.01 +Kspace | 0.18368 | 0.18368 | 0.18368 | 0.0 | 98.39 +Neigh | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 1.12 +Comm | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.15 +Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.07 +Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.15 +Other | | 0.0001974 | | | 0.11 + +Nlocal: 300 ave 300 max 300 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 374 ave 374 max 374 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2478 ave 2478 max 2478 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2478 +Ave neighs/atom = 8.26 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.4 new file mode 100644 index 0000000000..2dc5c07b2b --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.4 @@ -0,0 +1,92 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task + +units lj +atom_style charge + +read_data data.cloud_wall + orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 300 atoms + +velocity all set 0.0 0.0 0.0 mom no + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve +kspace_style scafacos p3m 0.001 +kspace_modify scafacos tolerance field + +timestep 0.005 + +thermo_style custom step atoms cpu temp pe ke etotal ecoul press + +run_style verlet + +#dump simple all custom 1000 id x y z vx vy vz +#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass +#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass +#dump_modify dmpvtk pad 7 + +thermo 10 +run 100 +Setting up ScaFaCoS with solver p3m ... +WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes +Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press + 0 300 0 0 0.49601855 0 0.49601855 0 0 + 10 300 0.0080001354 0.015443077 0.47292202 0.0230874 0.49600942 0 0.00461748 + 20 300 0.018443823 0.062241297 0.40294626 0.093050739 0.495997 0 0.018610148 + 30 300 0.029161692 0.14299426 0.28226416 0.21377642 0.49604058 0 0.042755283 + 40 300 0.037320137 0.53371718 0.089969593 0.79790718 0.88787677 0 0.15958144 + 50 300 0.045557499 1.195874 -0.082570725 1.7878316 1.7052608 0 0.35756631 + 60 300 0.054044962 1.3923357 -0.37594466 2.0815419 1.7055972 0 0.41630838 + 70 300 0.064656734 1.7063617 -0.84481819 2.5510108 1.7061926 0 0.51020216 + 80 300 0.073246241 13.884845 -3.3804644 20.757843 17.377379 0 4.1515687 + 90 300 0.081598997 40.561354 -2.1801816 60.639224 58.459042 0 12.127845 + 100 300 0.092384577 39.972453 -0.95590215 59.758818 58.802916 0 11.951764 +Loop time of 0.0924569 on 4 procs for 100 steps with 300 atoms + +Performance: 467244.853 tau/day, 1081.585 timesteps/s +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.812e-05 | 1.955e-05 | 2.1935e-05 | 0.0 | 0.02 +Kspace | 0.087202 | 0.087385 | 0.087595 | 0.1 | 94.51 +Neigh | 0.00039053 | 0.00056016 | 0.00074887 | 0.0 | 0.61 +Comm | 0.00095391 | 0.001252 | 0.001538 | 0.6 | 1.35 +Output | 0.00015235 | 0.00026172 | 0.00058818 | 0.0 | 0.28 +Modify | 9.7275e-05 | 0.00010461 | 0.00011683 | 0.0 | 0.11 +Other | | 0.002874 | | | 3.11 + +Nlocal: 75 ave 81 max 70 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 284 ave 290 max 277 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 619.25 ave 986 max 285 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 2477 +Ave neighs/atom = 8.25667 +Neighbor list builds = 15 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.1 b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.1 similarity index 79% rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.1 index 13212ede0c..e6cd7c506f 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box @@ -16,7 +15,7 @@ replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 1 by 1 MPI processor grid 4096 atoms - Time spent = 0.000498772 secs + Time spent = 0.000287294 secs velocity all create 1.5 49893 @@ -47,6 +46,7 @@ thermo 10 run 100 Setting up ScaFaCoS with solver ewald ... +WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -72,21 +72,21 @@ Step Temp E_pair E_mol TotEng Press 80 1.5033218 -1.7524875 0 0.50194458 12.023638 90 1.5108306 -1.7637462 0 0.50194636 12.083694 100 1.5292479 -1.7913449 0 0.50196695 12.230996 -Loop time of 1121.22 on 1 procs for 100 steps with 4096 atoms +Loop time of 427.03 on 1 procs for 100 steps with 4096 atoms -Performance: 38.530 tau/day, 0.089 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 101.164 tau/day, 0.234 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 | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.00 -Kspace | 1121.2 | 1121.2 | 1121.2 | 0.0 |100.00 +Pair | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 +Kspace | 427.02 | 427.02 | 427.02 | 0.0 |100.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 0.00 -Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 -Modify | 0.011126 | 0.011126 | 0.011126 | 0.0 | 0.00 -Other | | 0.00418 | | | 0.00 +Comm | 0.0047293 | 0.0047293 | 0.0047293 | 0.0 | 0.00 +Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 +Modify | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 0.00 +Other | | 0.00181 | | | 0.00 Nlocal: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -99,4 +99,4 @@ Total # of neighbors = 524288 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:18:57 +Total wall time: 0:07:10 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.4 b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.4 similarity index 76% rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.4 rename to examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.4 index 26c1953afa..39e0387491 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.4 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box @@ -16,7 +15,7 @@ replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 2 by 2 MPI processor grid 4096 atoms - Time spent = 0.000261068 secs + Time spent = 0.000125408 secs velocity all create 1.5 49893 @@ -47,6 +46,7 @@ thermo 10 run 100 Setting up ScaFaCoS with solver ewald ... +WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -61,32 +61,32 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 4.008 | 4.008 | 4.008 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1.5 -1.7475938 0 0.50185691 -nan - 10 1.500011 -1.747529 0 0.50193816 -nan - 20 1.5000023 -1.7475152 0 0.50193898 -nan - 30 1.4999308 -1.747404 0 0.50194285 -nan - 40 1.4997722 -1.7471622 0 0.50194686 -nan - 50 1.4995835 -1.746878 0 0.50194808 -nan - 60 1.4996054 -1.7469114 0 0.50194749 -nan - 70 1.5004341 -1.7481558 0 0.50194592 -nan - 80 1.5033218 -1.7524875 0 0.50194458 -nan - 90 1.5108306 -1.7637462 0 0.50194636 -nan - 100 1.5292479 -1.7913449 0 0.50196695 -nan -Loop time of 295.996 on 4 procs for 100 steps with 4096 atoms + 0 1.5 -1.7475938 0 0.50185691 11.99707 + 10 1.500011 -1.747529 0 0.50193816 11.997158 + 20 1.5000023 -1.7475152 0 0.50193898 11.997089 + 30 1.4999308 -1.747404 0 0.50194285 11.996517 + 40 1.4997722 -1.7471622 0 0.50194686 11.995248 + 50 1.4995835 -1.746878 0 0.50194808 11.993739 + 60 1.4996054 -1.7469114 0 0.50194749 11.993914 + 70 1.5004341 -1.7481558 0 0.50194592 12.000543 + 80 1.5033218 -1.7524875 0 0.50194458 12.023638 + 90 1.5108306 -1.7637462 0 0.50194636 12.083694 + 100 1.5292479 -1.7913449 0 0.50196695 12.230996 +Loop time of 113.519 on 4 procs for 100 steps with 4096 atoms -Performance: 145.948 tau/day, 0.338 timesteps/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 380.555 tau/day, 0.881 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00071096 | 0.00071985 | 0.00072813 | 0.0 | 0.00 -Kspace | 295.98 | 295.98 | 295.98 | 0.0 | 99.99 +Pair | 0.00022793 | 0.00023127 | 0.00023508 | 0.0 | 0.00 +Kspace | 113.51 | 113.51 | 113.51 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013666 | 0.013736 | 0.013795 | 0.0 | 0.00 -Output | 0.00023484 | 0.00025135 | 0.00029254 | 0.0 | 0.00 -Modify | 0.0029099 | 0.002973 | 0.0030224 | 0.1 | 0.00 -Other | | 0.001821 | | | 0.00 +Comm | 0.0084581 | 0.0085486 | 0.0086188 | 0.1 | 0.01 +Output | 0.00019598 | 0.00046694 | 0.0012727 | 0.0 | 0.00 +Modify | 0.0016849 | 0.0017331 | 0.0017881 | 0.1 | 0.00 +Other | | 0.002307 | | | 0.00 Nlocal: 1024 ave 1024 max 1024 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -99,4 +99,4 @@ Total # of neighbors = 524288 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:05:02 +Total wall time: 0:01:54 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.1 b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.1 similarity index 79% rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.1 index 598585ae95..b9ae654659 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box @@ -16,7 +15,7 @@ replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 1 by 1 MPI processor grid 4096 atoms - Time spent = 0.000518799 secs + Time spent = 0.000326395 secs velocity all create 1.5 49893 @@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press 80 1.5032684 -1.7524625 0 0.50188958 10.465466 90 1.5107749 -1.763714 0 0.50189507 10.515502 100 1.52919 -1.791306 0 0.50191895 10.638261 -Loop time of 34.7058 on 1 procs for 100 steps with 4096 atoms +Loop time of 9.55733 on 1 procs for 100 steps with 4096 atoms -Performance: 1244.749 tau/day, 2.881 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 4520.093 tau/day, 10.463 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.00 -Kspace | 34.675 | 34.675 | 34.675 | 0.0 | 99.91 +Pair | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 +Kspace | 9.5472 | 9.5472 | 9.5472 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 0.04 -Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 -Modify | 0.01107 | 0.01107 | 0.01107 | 0.0 | 0.03 -Other | | 0.004232 | | | 0.01 +Comm | 0.0047688 | 0.0047688 | 0.0047688 | 0.0 | 0.05 +Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 +Modify | 0.0029824 | 0.0029824 | 0.0029824 | 0.0 | 0.03 +Other | | 0.001692 | | | 0.02 Nlocal: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -99,4 +98,4 @@ Total # of neighbors = 524288 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:35 +Total wall time: 0:00:10 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.4 b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.4 similarity index 79% rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.4 rename to examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.4 index 27fdfcedcb..7ee8d3d068 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.4 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box @@ -16,7 +15,7 @@ replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 2 by 2 MPI processor grid 4096 atoms - Time spent = 0.000270367 secs + Time spent = 0.00015521 secs velocity all create 1.5 49893 @@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press 80 1.5032684 -1.7524625 0 0.50188958 10.465466 90 1.5107749 -1.763714 0 0.50189507 10.515502 100 1.52919 -1.791306 0 0.50191895 10.638261 -Loop time of 10.0781 on 4 procs for 100 steps with 4096 atoms +Loop time of 3.05974 on 4 procs for 100 steps with 4096 atoms -Performance: 4286.533 tau/day, 9.923 timesteps/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 14118.863 tau/day, 32.683 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00071096 | 0.00073177 | 0.00075269 | 0.0 | 0.01 -Kspace | 10.056 | 10.057 | 10.057 | 0.0 | 99.79 +Pair | 0.00021482 | 0.0002175 | 0.00022054 | 0.0 | 0.01 +Kspace | 3.0468 | 3.0468 | 3.0468 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.01492 | 0.015036 | 0.015207 | 0.1 | 0.15 -Output | 0.00036311 | 0.00039428 | 0.00046515 | 0.0 | 0.00 -Modify | 0.002944 | 0.0030704 | 0.0033708 | 0.3 | 0.03 -Other | | 0.002214 | | | 0.02 +Comm | 0.0081758 | 0.0082486 | 0.0083146 | 0.1 | 0.27 +Output | 0.00019073 | 0.00049388 | 0.0013943 | 0.0 | 0.02 +Modify | 0.001507 | 0.0015851 | 0.0017498 | 0.2 | 0.05 +Other | | 0.002385 | | | 0.08 Nlocal: 1024 ave 1024 max 1024 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -99,4 +98,4 @@ Total # of neighbors = 524288 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:11 +Total wall time: 0:00:04 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.g++.1 new file mode 100644 index 0000000000..6b36f0ba91 --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.g++.1 @@ -0,0 +1,102 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Point dipoles in a 2d box + +units lj +atom_style charge + +read_data data.NaCl + orthogonal box = (0 0 0) to (1 1 1) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8 atoms + +replicate 8 8 8 + orthogonal box = (0 0 0) to (8 8 8) + 1 by 1 by 1 MPI processor grid + 4096 atoms + Time spent = 0.000253677 secs + +velocity all create 1.5 49893 + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve + +# LAMMPS computes pairwise and long-range Coulombics + +#pair_style coul/long 3.0 +#pair_coeff * * +#kspace_style pppm 1.0e-3 + +# Scafacos computes entire long-range Coulombics +# use dummy pair style to perform atom sorting + +pair_style zero 1.0 +pair_coeff * * + +#fix 2 all scafacos p3m tolerance field 0.001 + +kspace_style scafacos p3m 0.001 +#kspace_style scafacos tolerance field + +timestep 0.005 +thermo 10 + +run 100 +Setting up ScaFaCoS with solver p3m ... +WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.813 | 5.813 | 5.813 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.5 -1.7475752 0 0.5018755 11.99707 + 10 1.5000018 -1.7475779 0 0.50187548 11.997085 + 20 1.4999833 -1.7475525 0 0.5018731 11.996936 + 30 1.4999006 -1.7474414 0 0.5018603 11.996276 + 40 1.49973 -1.7471989 0 0.50184695 11.994911 + 50 1.4995292 -1.7469064 0 0.50183822 11.993305 + 60 1.49954 -1.7469273 0 0.50183355 11.993391 + 70 1.5003599 -1.7481583 0 0.50183215 11.999949 + 80 1.5032409 -1.752478 0 0.50183276 12.022991 + 90 1.5107445 -1.7637257 0 0.50183781 12.083005 + 100 1.5291568 -1.7913136 0 0.50186158 12.230268 +Loop time of 2.98552 on 1 procs for 100 steps with 4096 atoms + +Performance: 14469.821 tau/day, 33.495 timesteps/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01 +Kspace | 2.9749 | 2.9749 | 2.9749 | 0.0 | 99.65 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 0.17 +Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 +Modify | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.10 +Other | | 0.001828 | | | 0.06 + +Nlocal: 4096 ave 4096 max 4096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9728 ave 9728 max 9728 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 524288 ave 524288 max 524288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 524288 +Ave neighs/atom = 128 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.g++.4 new file mode 100644 index 0000000000..23f55fc5a6 --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.g++.4 @@ -0,0 +1,102 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Point dipoles in a 2d box + +units lj +atom_style charge + +read_data data.NaCl + orthogonal box = (0 0 0) to (1 1 1) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8 atoms + +replicate 8 8 8 + orthogonal box = (0 0 0) to (8 8 8) + 1 by 2 by 2 MPI processor grid + 4096 atoms + Time spent = 0.00012064 secs + +velocity all create 1.5 49893 + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve + +# LAMMPS computes pairwise and long-range Coulombics + +#pair_style coul/long 3.0 +#pair_coeff * * +#kspace_style pppm 1.0e-3 + +# Scafacos computes entire long-range Coulombics +# use dummy pair style to perform atom sorting + +pair_style zero 1.0 +pair_coeff * * + +#fix 2 all scafacos p3m tolerance field 0.001 + +kspace_style scafacos p3m 0.001 +#kspace_style scafacos tolerance field + +timestep 0.005 +thermo 10 + +run 100 +Setting up ScaFaCoS with solver p3m ... +WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.008 | 4.008 | 4.008 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.5 -1.7475814 0 0.50186926 11.99707 + 10 1.5000019 -1.7475841 0 0.50186935 11.997085 + 20 1.4999837 -1.747556 0 0.50187017 11.99694 + 30 1.4999022 -1.7474323 0 0.50187181 11.996288 + 40 1.4997327 -1.7471824 0 0.50186744 11.994932 + 50 1.4995318 -1.7468908 0 0.50185778 11.993326 + 60 1.499542 -1.7469166 0 0.5018472 11.993407 + 70 1.5003608 -1.7481509 0 0.50184084 11.999956 + 80 1.5032406 -1.7524717 0 0.5018387 12.022989 + 90 1.5107432 -1.7637208 0 0.5018408 12.082995 + 100 1.5291549 -1.7913103 0 0.50186206 12.230252 +Loop time of 1.04979 on 4 procs for 100 steps with 4096 atoms + +Performance: 41150.904 tau/day, 95.257 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00021386 | 0.00022691 | 0.00023532 | 0.0 | 0.02 +Kspace | 1.0351 | 1.0353 | 1.0354 | 0.0 | 98.61 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0092776 | 0.0094286 | 0.0095558 | 0.1 | 0.90 +Output | 0.00019121 | 0.00050998 | 0.0014408 | 0.0 | 0.05 +Modify | 0.0019102 | 0.0019451 | 0.0019991 | 0.1 | 0.19 +Other | | 0.002431 | | | 0.23 + +Nlocal: 1024 ave 1024 max 1024 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5120 ave 5120 max 5120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 131072 ave 131072 max 131072 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 524288 +Ave neighs/atom = 128 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.1 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.1 similarity index 69% rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.1 index b0a47e4f98..2d3ca0d588 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.1 @@ -1,13 +1,12 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj atom_style charge -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) +read_data data.hammersley_sphere + orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms @@ -45,51 +44,51 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 + binsize = 1, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777512 0 272.51604 0.17462195 - 5 286.36222 -4.382053 0 424.73173 0.26918926 - 6 481.42206 -4.3095567 0 717.1014 0.45274088 - 7 488.59167 -3.8685194 0 728.2861 0.45956866 - 8 497.85287 -3.0417966 0 742.99073 0.46838116 - 9 499.61615 -3.419003 0 745.2558 0.46983345 - 10 502.63684 -2.8360961 0 750.36521 0.47280809 - 11 504.4846 -2.7628105 0 753.20736 0.47462793 - 12 506.54485 -2.8460356 0 756.21142 0.47651441 - 13 508.27211 -2.730935 0 758.91482 0.47813752 - 14 510.57045 -2.6094877 0 762.48033 0.48031431 - 15 513.14798 -2.7150827 0 766.23717 0.48275229 - 16 515.78124 -2.3961811 0 770.50201 0.48526333 - 17 515.70265 -2.2982683 0 770.48215 0.48526617 - 18 515.7081 -2.1515983 0 770.63699 0.48530393 - 19 515.74906 -2.0581436 0 770.79182 0.48530977 - 20 515.70883 -1.8922577 0 770.89742 0.48527105 -Loop time of 0.465839 on 1 procs for 20 steps with 1000 atoms + 0 1.5 -0.62417787 0 1.6235721 0.0015226607 + 1 18.780041 -10.770002 0 17.371889 0.01623671 + 2 65.289192 -11.084705 0 86.751149 0.058612772 + 3 121.92987 -7.0625759 0 175.64933 0.11076005 + 4 185.78164 -5.8777512 0 272.51604 0.16958509 + 5 286.36222 -4.382053 0 424.73173 0.26142467 + 6 481.42206 -4.3095567 0 717.1014 0.43968187 + 7 488.59167 -3.8685194 0 728.2861 0.4463127 + 8 497.85287 -3.0417966 0 742.99073 0.45487101 + 9 499.61615 -3.419003 0 745.2558 0.45628141 + 10 502.63684 -2.8360961 0 750.36521 0.45917024 + 11 504.4846 -2.7628105 0 753.20736 0.46093759 + 12 506.54485 -2.8460356 0 756.21142 0.46276966 + 13 508.27211 -2.730935 0 758.91482 0.46434596 + 14 510.57045 -2.6094877 0 762.48033 0.46645996 + 15 513.14798 -2.7150827 0 766.23717 0.46882762 + 16 515.78124 -2.3961811 0 770.50201 0.47126623 + 17 515.70265 -2.2982683 0 770.48215 0.47126898 + 18 515.7081 -2.1515983 0 770.63699 0.47130565 + 19 515.74906 -2.0581436 0 770.79182 0.47131132 + 20 515.70883 -1.8922577 0 770.89742 0.47127372 +Loop time of 0.139386 on 1 procs for 20 steps with 1000 atoms -Performance: 18547.165 tau/day, 42.933 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 61985.954 tau/day, 143.486 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.05 -Kspace | 0.3218 | 0.3218 | 0.3218 | 0.0 | 69.08 -Neigh | 0.14249 | 0.14249 | 0.14249 | 0.0 | 30.59 -Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 -Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.06 -Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12 -Other | | 0.0003715 | | | 0.08 +Pair | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.04 +Kspace | 0.1018 | 0.1018 | 0.1018 | 0.0 | 73.03 +Neigh | 0.037074 | 0.037074 | 0.037074 | 0.0 | 26.60 +Comm | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.03 +Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.12 +Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.10 +Other | | 0.0001132 | | | 0.08 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.4 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.4 similarity index 64% rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.4 rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.4 index 1235c0a3cd..085958d351 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.4 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.4 @@ -1,13 +1,12 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj atom_style charge -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) +read_data data.hammersley_sphere + orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5) 1 by 2 by 2 MPI processor grid reading atoms ... 1000 atoms @@ -45,58 +44,58 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 + binsize = 1, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.837 | 5.123 | 5.6 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.882 | 5.463 | 7.161 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777512 0 272.51604 0.17462195 - 5 286.36222 -4.382053 0 424.73173 0.26918926 - 6 481.42206 -4.3095567 0 717.1014 0.45274088 - 7 488.59167 -3.8685194 0 728.2861 0.45956866 - 8 497.85287 -3.0417966 0 742.99073 0.46838116 - 9 499.61615 -3.419003 0 745.2558 0.46983345 - 10 502.63684 -2.8360961 0 750.36521 0.47280809 - 11 504.4846 -2.7628105 0 753.20736 0.47462793 - 12 506.54485 -2.8460356 0 756.21142 0.47651441 - 13 508.27211 -2.730935 0 758.91482 0.47813752 - 14 510.57045 -2.6094877 0 762.48033 0.48031431 - 15 513.14798 -2.7150827 0 766.23717 0.48275229 - 16 515.78124 -2.3961811 0 770.50201 0.48526333 - 17 515.70265 -2.2982683 0 770.48215 0.48526617 - 18 515.7081 -2.1515983 0 770.63699 0.48530393 - 19 515.74906 -2.0581436 0 770.79182 0.48530977 - 20 515.70883 -1.8922577 0 770.89742 0.48527105 -Loop time of 0.161335 on 4 procs for 20 steps with 1000 atoms + 0 1.5 -0.62417787 0 1.6235721 0.0015226607 + 1 18.780041 -10.770002 0 17.371889 0.01623671 + 2 65.289192 -11.084705 0 86.751149 0.058612772 + 3 121.92987 -7.0625759 0 175.64933 0.11076005 + 4 185.78164 -5.8777512 0 272.51604 0.16958509 + 5 286.36222 -4.382053 0 424.73173 0.26142467 + 6 481.42206 -4.3095567 0 717.1014 0.43968187 + 7 488.59167 -3.8685194 0 728.2861 0.4463127 + 8 497.85287 -3.0417966 0 742.99073 0.45487101 + 9 499.61615 -3.419003 0 745.2558 0.45628141 + 10 502.63684 -2.8360961 0 750.36521 0.45917024 + 11 504.4846 -2.7628105 0 753.20736 0.46093759 + 12 506.54485 -2.8460356 0 756.21142 0.46276966 + 13 508.27211 -2.730935 0 758.91482 0.46434596 + 14 510.57045 -2.6094877 0 762.48033 0.46645996 + 15 513.14798 -2.7150827 0 766.23717 0.46882762 + 16 515.78124 -2.3961811 0 770.50201 0.47126623 + 17 515.70265 -2.2982683 0 770.48215 0.47126898 + 18 515.7081 -2.1515983 0 770.63699 0.47130565 + 19 515.74906 -2.0581436 0 770.79182 0.47131132 + 20 515.70883 -1.8922577 0 770.89742 0.47127372 +Loop time of 0.100977 on 4 procs for 20 steps with 1000 atoms -Performance: 53553.228 tau/day, 123.966 timesteps/s -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 85564.440 tau/day, 198.066 timesteps/s +95.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00022721 | 0.00023353 | 0.000247 | 0.0 | 0.14 -Kspace | 0.10295 | 0.11808 | 0.13377 | 3.5 | 73.19 -Neigh | 0.023849 | 0.039717 | 0.055031 | 6.1 | 24.62 -Comm | 0.0023148 | 0.0025774 | 0.0028391 | 0.4 | 1.60 -Output | 0.00029063 | 0.00038403 | 0.00050664 | 0.0 | 0.24 -Modify | 0.00015664 | 0.00015944 | 0.00016165 | 0.0 | 0.10 -Other | | 0.0001805 | | | 0.11 +Pair | 5.1975e-05 | 5.3406e-05 | 5.4836e-05 | 0.0 | 0.05 +Kspace | 0.07448 | 0.084484 | 0.08939 | 2.0 | 83.67 +Neigh | 0.006777 | 0.012519 | 0.023358 | 5.7 | 12.40 +Comm | 0.0011938 | 0.0020879 | 0.0029798 | 1.8 | 2.07 +Output | 0.00024247 | 0.00065064 | 0.0016594 | 0.0 | 0.64 +Modify | 1.812e-05 | 5.3406e-05 | 0.00014162 | 0.0 | 0.05 +Other | | 0.001127 | | | 1.12 -Nlocal: 250 ave 259 max 238 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Nghost: 672.25 ave 683 max 663 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 61954.2 ave 97157 max 25016 min -Histogram: 1 0 0 1 0 0 1 0 0 1 +Nlocal: 250 ave 518 max 78 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 659 ave 791 max 430 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 61954.2 ave 115962 max 19730 min +Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 247817 Ave neighs/atom = 247.817 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.1 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.1 similarity index 65% rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.1 index 4bef247e26..94ac525119 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.1 @@ -1,13 +1,12 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj atom_style charge -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) +read_data data.hammersley_sphere + orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms @@ -49,51 +48,51 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 + binsize = 1, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417141 0 1.6235786 0.0015676581 - 1 18.780412 -10.770009 0 17.372438 0.016719188 - 2 65.294131 -11.084501 0 86.758754 0.06035827 - 3 121.92555 -7.0612033 0 175.64423 0.1140457 - 4 185.71165 -5.8781334 0 272.41077 0.17455524 - 5 286.28339 -4.3800108 0 424.61565 0.26911306 - 6 481.28097 -4.3052012 0 716.89433 0.45262045 - 7 487.26022 -3.8672741 0 726.29216 0.45830216 - 8 493.65478 -3.0242687 0 736.71742 0.46443761 - 9 495.66203 -3.4336343 0 739.31592 0.46613014 - 10 498.41831 -2.8837072 0 743.99613 0.46887706 - 11 499.20944 -2.7724783 0 745.29287 0.46966875 - 12 500.97345 -2.8281484 0 747.88057 0.47126462 - 13 507.46412 -2.7752775 0 757.65971 0.47728761 - 14 525.35729 -2.5749814 0 784.67292 0.49422171 - 15 563.9578 -2.9982381 0 842.09253 0.53043696 - 16 645.47602 -2.5519203 0 964.69389 0.60730795 - 17 647.09276 -2.2568468 0 967.41166 0.60891914 - 18 647.12596 -2.2791003 0 967.43915 0.60900309 - 19 647.24862 -2.2495226 0 967.65253 0.60908339 - 20 647.51175 -2.0239179 0 968.27244 0.60932598 -Loop time of 0.797289 on 1 procs for 20 steps with 1000 atoms + 0 1.5 -0.62417141 0 1.6235786 0.00152244 + 1 18.780412 -10.770009 0 17.372438 0.016236934 + 2 65.294131 -11.084501 0 86.758754 0.058617275 + 3 121.92555 -7.0612033 0 175.64423 0.11075612 + 4 185.71165 -5.8781334 0 272.41077 0.16952031 + 5 286.28339 -4.3800108 0 424.61565 0.26135067 + 6 481.28097 -4.3052012 0 716.89433 0.43956491 + 7 487.26022 -3.8672741 0 726.29216 0.44508273 + 8 493.65478 -3.0242687 0 736.71742 0.45104121 + 9 495.66203 -3.4336343 0 739.31592 0.45268492 + 10 498.41831 -2.8837072 0 743.99613 0.4553526 + 11 499.20944 -2.7724783 0 745.29287 0.45612146 + 12 500.97345 -2.8281484 0 747.88057 0.4576713 + 13 507.46412 -2.7752775 0 757.65971 0.46352056 + 14 525.35729 -2.5749814 0 784.67292 0.47996621 + 15 563.9578 -2.9982381 0 842.09253 0.51513685 + 16 645.47602 -2.5519203 0 964.69389 0.58979054 + 17 647.09276 -2.2568468 0 967.41166 0.59135526 + 18 647.12596 -2.2791003 0 967.43915 0.59143679 + 19 647.24862 -2.2495226 0 967.65253 0.59151478 + 20 647.51175 -2.0239179 0 968.27244 0.59175037 +Loop time of 0.345449 on 1 procs for 20 steps with 1000 atoms -Performance: 10836.721 tau/day, 25.085 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 25010.947 tau/day, 57.896 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 -Kspace | 0.6524 | 0.6524 | 0.6524 | 0.0 | 81.83 -Neigh | 0.14312 | 0.14312 | 0.14312 | 0.0 | 17.95 -Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03 -Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.05 -Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 -Other | | 0.0003934 | | | 0.05 +Pair | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 +Kspace | 0.30702 | 0.30702 | 0.30702 | 0.0 | 88.88 +Neigh | 0.037661 | 0.037661 | 0.037661 | 0.0 | 10.90 +Comm | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 +Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.10 +Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.05 +Other | | 0.0001564 | | | 0.05 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -106,4 +105,4 @@ Total # of neighbors = 244342 Ave neighs/atom = 244.342 Neighbor list builds = 19 Dangerous builds = 18 -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.4 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.4 similarity index 60% rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.4 rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.4 index e3f5bf44c9..79137934ab 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.4 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.4 @@ -1,13 +1,12 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj atom_style charge -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) +read_data data.hammersley_sphere + orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5) 1 by 2 by 2 MPI processor grid reading atoms ... 1000 atoms @@ -49,58 +48,58 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 + binsize = 1, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.837 | 5.123 | 5.6 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.882 | 5.463 | 7.161 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417141 0 1.6235786 0.0015676581 - 1 18.780412 -10.770009 0 17.372438 0.016719188 - 2 65.294131 -11.084501 0 86.758754 0.06035827 - 3 121.92555 -7.0612033 0 175.64423 0.1140457 - 4 185.71165 -5.8781334 0 272.41077 0.17455524 - 5 286.28339 -4.3800108 0 424.61565 0.26911306 - 6 481.28097 -4.3052012 0 716.89433 0.45262045 - 7 487.26022 -3.8672741 0 726.29216 0.45830216 - 8 493.65478 -3.0242687 0 736.71742 0.46443761 - 9 495.66203 -3.4336343 0 739.31592 0.46613014 - 10 498.41831 -2.8837072 0 743.99613 0.46887706 - 11 499.20944 -2.7724783 0 745.29287 0.46966875 - 12 500.97345 -2.8281484 0 747.88057 0.47126462 - 13 507.46412 -2.7752775 0 757.65971 0.47728761 - 14 525.35729 -2.5749814 0 784.67292 0.49422171 - 15 563.9578 -2.9982381 0 842.09253 0.53043696 - 16 645.47602 -2.5519203 0 964.69389 0.60730795 - 17 647.09276 -2.2568468 0 967.41166 0.60891914 - 18 647.12596 -2.2791003 0 967.43915 0.60900309 - 19 647.24862 -2.2495226 0 967.65253 0.60908339 - 20 647.51175 -2.0239179 0 968.27244 0.60932598 -Loop time of 0.666895 on 4 procs for 20 steps with 1000 atoms + 0 1.5 -0.62417141 0 1.6235786 0.00152244 + 1 18.780412 -10.770009 0 17.372438 0.016236934 + 2 65.294131 -11.084501 0 86.758754 0.058617275 + 3 121.92555 -7.0612033 0 175.64423 0.11075612 + 4 185.71165 -5.8781334 0 272.41077 0.16952031 + 5 286.28339 -4.3800108 0 424.61565 0.26135067 + 6 481.28097 -4.3052012 0 716.89433 0.43956491 + 7 487.26022 -3.8672741 0 726.29216 0.44508273 + 8 493.65478 -3.0242687 0 736.71742 0.45104121 + 9 495.66203 -3.4336343 0 739.31592 0.45268492 + 10 498.41831 -2.8837072 0 743.99613 0.4553526 + 11 499.20944 -2.7724783 0 745.29287 0.45612146 + 12 500.97345 -2.8281484 0 747.88057 0.4576713 + 13 507.46412 -2.7752775 0 757.65971 0.46352056 + 14 525.35729 -2.5749814 0 784.67292 0.47996621 + 15 563.9578 -2.9982381 0 842.09253 0.51513685 + 16 645.47602 -2.5519203 0 964.69389 0.58979054 + 17 647.09276 -2.2568468 0 967.41166 0.59135526 + 18 647.12596 -2.2791003 0 967.43915 0.59143679 + 19 647.24862 -2.2495226 0 967.65253 0.59151478 + 20 647.51175 -2.0239179 0 968.27244 0.59175037 +Loop time of 0.357618 on 4 procs for 20 steps with 1000 atoms -Performance: 12955.555 tau/day, 29.990 timesteps/s -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 24159.843 tau/day, 55.926 timesteps/s +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0002284 | 0.00024879 | 0.00025725 | 0.0 | 0.04 -Kspace | 0.6085 | 0.62278 | 0.6386 | 1.6 | 93.38 -Neigh | 0.023998 | 0.040044 | 0.054552 | 6.2 | 6.00 -Comm | 0.0025489 | 0.0028656 | 0.0031898 | 0.4 | 0.43 -Output | 0.0004077 | 0.00053912 | 0.00071406 | 0.0 | 0.08 -Modify | 0.00017953 | 0.00018525 | 0.00020218 | 0.0 | 0.03 -Other | | 0.0002366 | | | 0.04 +Pair | 5.9605e-05 | 6.2883e-05 | 6.8426e-05 | 0.0 | 0.02 +Kspace | 0.32759 | 0.3385 | 0.34421 | 1.1 | 94.65 +Neigh | 0.0090706 | 0.014676 | 0.025457 | 5.3 | 4.10 +Comm | 0.0013905 | 0.0015741 | 0.0017447 | 0.3 | 0.44 +Output | 0.00034785 | 0.00099462 | 0.0026579 | 0.0 | 0.28 +Modify | 5.2929e-05 | 8.3923e-05 | 0.00015783 | 0.0 | 0.02 +Other | | 0.001731 | | | 0.48 -Nlocal: 250 ave 259 max 240 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 668.75 ave 679 max 657 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 61085.5 ave 95363 max 24964 min -Histogram: 1 0 0 1 0 0 0 1 0 1 +Nlocal: 250 ave 512 max 84 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 655.75 ave 784 max 433 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 61085.5 ave 111012 max 21779 min +Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 244342 Ave neighs/atom = 244.342 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.1 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.1 similarity index 52% rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.1 index f8a85c6c6b..9fa1677017 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.1 @@ -1,13 +1,12 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj atom_style charge -read_data data.hammersley_shphere - orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5) +read_data data.hammersley_sphere + orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms @@ -47,51 +46,51 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 - binsize = 1, bins = 102 102 102 + binsize = 1, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press - 0 1.5 -0.62417787 0 1.6235721 0.0015678854 - 1 18.780041 -10.770002 0 17.371889 0.016718957 - 2 65.289192 -11.084705 0 86.751149 0.060353634 - 3 121.92987 -7.0625759 0 175.64933 0.11404974 - 4 185.78164 -5.8777511 0 272.51603 0.17462194 - 5 286.36221 -4.3820531 0 424.73172 0.26918925 - 6 481.42203 -4.3095567 0 717.10136 0.45274086 - 7 488.59165 -3.8685193 0 728.28607 0.45956865 - 8 497.85288 -3.0417938 0 742.99075 0.46838117 - 9 499.61619 -3.4190063 0 745.25585 0.46983349 - 10 502.63691 -2.8360951 0 750.36531 0.47280815 - 11 504.4847 -2.7628089 0 753.20751 0.47462802 - 12 506.54494 -2.8460319 0 756.21157 0.4765145 - 13 508.2722 -2.7309328 0 758.91497 0.47813761 - 14 510.57053 -2.6094792 0 762.48045 0.48031438 - 15 513.14804 -2.7150819 0 766.23726 0.48275234 - 16 515.78127 -2.3961749 0 770.50206 0.48526336 - 17 515.70267 -2.2982581 0 770.48219 0.48526619 - 18 515.70813 -2.1516075 0 770.63702 0.48530395 - 19 515.74908 -2.0581483 0 770.79185 0.48530979 - 20 515.70881 -1.892235 0 770.89742 0.48527104 -Loop time of 1.06008 on 1 procs for 20 steps with 1000 atoms + 0 1.5 -0.62417787 0 1.6235721 0.0015226607 + 1 18.780041 -10.770002 0 17.371889 0.01623671 + 2 65.289192 -11.084705 0 86.751149 0.058612772 + 3 121.92987 -7.0625759 0 175.64933 0.11076005 + 4 185.78164 -5.8777511 0 272.51603 0.16958509 + 5 286.36221 -4.3820531 0 424.73172 0.26142466 + 6 481.42203 -4.3095567 0 717.10136 0.43968184 + 7 488.59165 -3.8685193 0 728.28608 0.44631269 + 8 497.85288 -3.0417938 0 742.99075 0.45487102 + 9 499.61619 -3.4190062 0 745.25585 0.45628145 + 10 502.63691 -2.8360951 0 750.36531 0.45917031 + 11 504.4847 -2.762809 0 753.20751 0.46093768 + 12 506.54494 -2.846032 0 756.21156 0.46276975 + 13 508.2722 -2.7309328 0 758.91496 0.46434604 + 14 510.57052 -2.6094795 0 762.48045 0.46646002 + 15 513.14804 -2.715082 0 766.23725 0.46882767 + 16 515.78127 -2.396175 0 770.50206 0.47126626 + 17 515.70267 -2.2982584 0 770.48219 0.47126901 + 18 515.70813 -2.1516073 0 770.63702 0.47130567 + 19 515.74908 -2.0581482 0 770.79185 0.47131134 + 20 515.70881 -1.8922354 0 770.89742 0.47127371 +Loop time of 0.313936 on 1 procs for 20 steps with 1000 atoms -Performance: 8150.306 tau/day, 18.866 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 27521.533 tau/day, 63.707 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 | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 -Kspace | 0.91611 | 0.91611 | 0.91611 | 0.0 | 86.42 -Neigh | 0.14232 | 0.14232 | 0.14232 | 0.0 | 13.43 -Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 -Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.03 -Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.05 -Other | | 0.0003803 | | | 0.04 +Pair | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 +Kspace | 0.27613 | 0.27613 | 0.27613 | 0.0 | 87.96 +Neigh | 0.037193 | 0.037193 | 0.037193 | 0.0 | 11.85 +Comm | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02 +Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.07 +Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.05 +Other | | 0.0001338 | | | 0.04 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -104,4 +103,4 @@ Total # of neighbors = 247817 Ave neighs/atom = 247.817 Neighbor list builds = 19 Dangerous builds = 18 -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.4 new file mode 100644 index 0000000000..a41a3d9685 --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.4 @@ -0,0 +1,106 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Point dipoles in a 2d box + +units lj +atom_style charge + +read_data data.hammersley_sphere + orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms +change_box all boundary f f f + +velocity all create 1.5 49893 + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve + +# LAMMPS computes pairwise and long-range Coulombics + +#pair_style coul/long 3.0 +#pair_coeff * * +#kspace_style pppm 1.0e-3 + +# Scafacos computes entire long-range Coulombics +# use dummy pair style to perform atom sorting + +pair_style zero 1.0 +pair_coeff * * + +#fix 2 all scafacos p3m tolerance field 0.001 + +kspace_style scafacos p2nfft 0.001 +kspace_modify scafacos tolerance potential + +timestep 0.005 +thermo 1 + +run 20 +Setting up ScaFaCoS with solver p2nfft ... +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 103 103 103 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.882 | 5.463 | 7.161 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.5 -0.62417787 0 1.6235721 0.0015226607 + 1 18.780041 -10.770002 0 17.371889 0.01623671 + 2 65.289192 -11.084705 0 86.751149 0.058612772 + 3 121.92987 -7.0625759 0 175.64933 0.11076005 + 4 185.78164 -5.8777511 0 272.51603 0.16958509 + 5 286.36221 -4.3820531 0 424.73172 0.26142466 + 6 481.42203 -4.3095567 0 717.10136 0.43968184 + 7 488.59165 -3.8685193 0 728.28608 0.44631269 + 8 497.85288 -3.0417938 0 742.99075 0.45487102 + 9 499.61619 -3.4190062 0 745.25585 0.45628145 + 10 502.63691 -2.8360951 0 750.36531 0.45917031 + 11 504.4847 -2.762809 0 753.20751 0.46093768 + 12 506.54494 -2.846032 0 756.21156 0.46276975 + 13 508.2722 -2.7309328 0 758.91496 0.46434604 + 14 510.57052 -2.6094795 0 762.48045 0.46646002 + 15 513.14804 -2.715082 0 766.23725 0.46882767 + 16 515.78127 -2.396175 0 770.50206 0.47126626 + 17 515.70267 -2.2982584 0 770.48219 0.47126901 + 18 515.70813 -2.1516073 0 770.63702 0.47130567 + 19 515.74908 -2.0581482 0 770.79185 0.47131134 + 20 515.70881 -1.8922354 0 770.89742 0.47127371 +Loop time of 0.283172 on 4 procs for 20 steps with 1000 atoms + +Performance: 30511.451 tau/day, 70.628 timesteps/s +94.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.8413e-05 | 6.2227e-05 | 6.8665e-05 | 0.0 | 0.02 +Kspace | 0.2548 | 0.26559 | 0.27139 | 1.2 | 93.79 +Neigh | 0.0083673 | 0.014062 | 0.024744 | 5.3 | 4.97 +Comm | 0.0013778 | 0.0014804 | 0.0015941 | 0.2 | 0.52 +Output | 0.00029898 | 0.00072974 | 0.0017858 | 0.0 | 0.26 +Modify | 3.6001e-05 | 6.3002e-05 | 0.00013065 | 0.0 | 0.02 +Other | | 0.001181 | | | 0.42 + +Nlocal: 250 ave 518 max 78 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Nghost: 659 ave 791 max 430 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 61954.2 ave 115962 max 19730 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 247817 +Ave neighs/atom = 247.817 +Neighbor list builds = 19 +Dangerous builds = 18 +Total wall time: 0:00:00 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.1 b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.1 similarity index 80% rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.1 rename to examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.1 index 1876a0e52b..2993de6329 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.1 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box @@ -16,7 +15,7 @@ replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 1 by 1 MPI processor grid 4096 atoms - Time spent = 0.00049448 secs + Time spent = 0.000288725 secs velocity all create 1.5 49893 @@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press 80 1.5033149 -1.7524495 0 0.50197233 10.46585 90 1.5108219 -1.7637095 0 0.50197005 10.515883 100 1.529239 -1.7913105 0 0.501988 10.638649 -Loop time of 18.1113 on 1 procs for 100 steps with 4096 atoms +Loop time of 7.17417 on 1 procs for 100 steps with 4096 atoms -Performance: 2385.257 tau/day, 5.521 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 6021.602 tau/day, 13.939 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.01 -Kspace | 18.079 | 18.079 | 18.079 | 0.0 | 99.82 +Pair | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 +Kspace | 7.1639 | 7.1639 | 7.1639 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 0.08 -Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 -Modify | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.06 -Other | | 0.004455 | | | 0.02 +Comm | 0.0048451 | 0.0048451 | 0.0048451 | 0.0 | 0.07 +Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 +Modify | 0.0029933 | 0.0029933 | 0.0029933 | 0.0 | 0.04 +Other | | 0.001761 | | | 0.02 Nlocal: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -99,4 +98,4 @@ Total # of neighbors = 524288 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:21 +Total wall time: 0:00:07 diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.4 b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.4 similarity index 79% rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.4 rename to examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.4 index bf4494df8b..19db90d822 100644 --- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.4 +++ b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (2 Aug 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box @@ -16,7 +15,7 @@ replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 2 by 2 MPI processor grid 4096 atoms - Time spent = 0.000260592 secs + Time spent = 0.000186443 secs velocity all create 1.5 49893 @@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press 80 1.5033149 -1.7524495 0 0.50197233 10.46585 90 1.5108219 -1.7637095 0 0.50197005 10.515883 100 1.529239 -1.7913105 0 0.501988 10.638649 -Loop time of 5.09997 on 4 procs for 100 steps with 4096 atoms +Loop time of 2.28914 on 4 procs for 100 steps with 4096 atoms -Performance: 8470.643 tau/day, 19.608 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 18871.750 tau/day, 43.685 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00069928 | 0.00071001 | 0.00073647 | 0.0 | 0.01 -Kspace | 5.0795 | 5.0796 | 5.0797 | 0.0 | 99.60 +Pair | 0.00019193 | 0.00020188 | 0.00020981 | 0.0 | 0.01 +Kspace | 2.2771 | 2.2771 | 2.2772 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014101 | 0.014216 | 0.014331 | 0.1 | 0.28 -Output | 0.00030541 | 0.00033581 | 0.00039625 | 0.0 | 0.01 -Modify | 0.0030217 | 0.0030621 | 0.0030868 | 0.0 | 0.06 -Other | | 0.002036 | | | 0.04 +Comm | 0.0075378 | 0.007587 | 0.0076075 | 0.0 | 0.33 +Output | 0.00019574 | 0.00051248 | 0.0014374 | 0.0 | 0.02 +Modify | 0.0014074 | 0.0014608 | 0.0014906 | 0.1 | 0.06 +Other | | 0.002247 | | | 0.10 Nlocal: 1024 ave 1024 max 1024 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -99,4 +98,4 @@ Total # of neighbors = 524288 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:02 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.1 new file mode 100644 index 0000000000..92e85e072e --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.1 @@ -0,0 +1,102 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Point dipoles in a 2d box + +units lj +atom_style charge + +read_data data.NaCl + orthogonal box = (0 0 0) to (1 1 1) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8 atoms + +replicate 8 8 8 + orthogonal box = (0 0 0) to (8 8 8) + 1 by 1 by 1 MPI processor grid + 4096 atoms + Time spent = 0.000295162 secs + +velocity all create 1.5 49893 + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve + +# LAMMPS computes pairwise and long-range Coulombics + +#pair_style coul/long 3.0 +#pair_coeff * * +#kspace_style pppm 1.0e-3 + +# Scafacos computes entire long-range Coulombics +# use dummy pair style to perform atom sorting + +pair_style zero 1.0 +pair_coeff * * + +#fix 2 all scafacos p3m tolerance field 0.001 + +kspace_style scafacos p3m 0.001 +kspace_modify scafacos tolerance field + +timestep 0.005 +thermo 10 + +run 100 +Setting up ScaFaCoS with solver p3m ... +WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.813 | 5.813 | 5.813 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.5 -1.7475754 0 0.5018753 11.99707 + 10 1.5000018 -1.7475781 0 0.50187528 11.997085 + 20 1.4999833 -1.7475525 0 0.50187314 11.996937 + 30 1.4999008 -1.7474408 0 0.50186112 11.996277 + 40 1.4997303 -1.7471984 0 0.5018478 11.994913 + 50 1.4995294 -1.7469059 0 0.50183901 11.993306 + 60 1.4995402 -1.7469269 0 0.50183416 11.993392 + 70 1.50036 -1.7481582 0 0.50183238 11.99995 + 80 1.5032409 -1.7524778 0 0.50183303 12.022991 + 90 1.5107445 -1.7637255 0 0.50183801 12.083005 + 100 1.5291568 -1.7913136 0 0.50186158 12.230268 +Loop time of 2.98343 on 1 procs for 100 steps with 4096 atoms + +Performance: 14479.957 tau/day, 33.518 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 +Kspace | 2.9729 | 2.9729 | 2.9729 | 0.0 | 99.65 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.005022 | 0.005022 | 0.005022 | 0.0 | 0.17 +Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 +Modify | 0.003046 | 0.003046 | 0.003046 | 0.0 | 0.10 +Other | | 0.00182 | | | 0.06 + +Nlocal: 4096 ave 4096 max 4096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9728 ave 9728 max 9728 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 524288 ave 524288 max 524288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 524288 +Ave neighs/atom = 128 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.4 new file mode 100644 index 0000000000..18199eca16 --- /dev/null +++ b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.4 @@ -0,0 +1,102 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Point dipoles in a 2d box + +units lj +atom_style charge + +read_data data.NaCl + orthogonal box = (0 0 0) to (1 1 1) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8 atoms + +replicate 8 8 8 + orthogonal box = (0 0 0) to (8 8 8) + 1 by 2 by 2 MPI processor grid + 4096 atoms + Time spent = 0.000118017 secs + +velocity all create 1.5 49893 + +neighbor 1.0 bin +neigh_modify delay 0 + +fix 1 all nve + +# LAMMPS computes pairwise and long-range Coulombics + +#pair_style coul/long 3.0 +#pair_coeff * * +#kspace_style pppm 1.0e-3 + +# Scafacos computes entire long-range Coulombics +# use dummy pair style to perform atom sorting + +pair_style zero 1.0 +pair_coeff * * + +#fix 2 all scafacos p3m tolerance field 0.001 + +kspace_style scafacos p3m 0.001 +kspace_modify scafacos tolerance field + +timestep 0.005 +thermo 10 + +run 100 +Setting up ScaFaCoS with solver p3m ... +WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.008 | 4.008 | 4.008 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.5 -1.7475797 0 0.50187096 11.99707 + 10 1.5000019 -1.7475825 0 0.50187094 11.997085 + 20 1.4999837 -1.7475551 0 0.50187104 11.99694 + 30 1.4999024 -1.7474348 0 0.50186949 11.996289 + 40 1.4997328 -1.747187 0 0.50186299 11.994934 + 50 1.499532 -1.7468958 0 0.50185295 11.993327 + 60 1.4995421 -1.74692 0 0.50184401 11.993408 + 70 1.5003611 -1.7481536 0 0.5018387 11.999959 + 80 1.5032412 -1.7524745 0 0.50183679 12.022994 + 90 1.510744 -1.763723 0 0.50183979 12.083002 + 100 1.5291558 -1.7913123 0 0.5018614 12.23026 +Loop time of 1.10005 on 4 procs for 100 steps with 4096 atoms + +Performance: 39271.030 tau/day, 90.905 timesteps/s +96.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0002172 | 0.00022924 | 0.0002377 | 0.0 | 0.02 +Kspace | 1.0848 | 1.0849 | 1.085 | 0.0 | 98.62 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.010176 | 0.01062 | 0.01088 | 0.3 | 0.97 +Output | 0.00019169 | 0.0003345 | 0.00075459 | 0.0 | 0.03 +Modify | 0.001878 | 0.0018976 | 0.0019398 | 0.1 | 0.17 +Other | | 0.002097 | | | 0.19 + +Nlocal: 1024 ave 1024 max 1024 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5120 ave 5120 max 5120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 131072 ave 131072 max 131072 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 524288 +Ave neighs/atom = 128 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 From 984f415196f1ef5aff5a6376ce82d3a56ff0c550 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 6 Dec 2018 19:05:39 -0500 Subject: [PATCH 06/18] fix memory leak in fix plumed --- src/USER-PLUMED/fix_plumed.cpp | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index c0f67ea60a..f8b06fdbed 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -224,7 +224,8 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int ipe = modify->find_compute(id_pe); c_pe = modify->compute[ipe]; -// Define compute to calculate pressure tensor + // Define compute to calculate pressure tensor + id_press = new char[9]; id_press = (char *) "plmd_press"; newarg = new char*[5]; @@ -268,6 +269,8 @@ FixPlumed::~FixPlumed() delete p; modify->delete_compute(id_pe); modify->delete_compute(id_press); + delete[] id_pe; + delete[] id_press; delete[] masses; delete[] charges; delete[] gatindex; @@ -528,7 +531,8 @@ int FixPlumed::modify_param(int narg, char **arg) { if (strcmp(arg[0],"pe") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - modify->delete_compute(id_pe); delete [] id_pe; + modify->delete_compute(id_pe); + delete[] id_pe; int n = strlen(arg[1]) + 1; id_pe = new char[n]; strcpy(id_pe,arg[1]); @@ -546,7 +550,8 @@ int FixPlumed::modify_param(int narg, char **arg) } else if (strcmp(arg[0],"press") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - modify->delete_compute(id_press); delete [] id_press; + modify->delete_compute(id_press); + delete[] id_press; int n = strlen(arg[1]) + 1; id_press = new char[n]; strcpy(id_press,arg[1]); From 18f7e96e8a45485034f5f07773e3759c291b0aa6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 6 Dec 2018 19:07:36 -0500 Subject: [PATCH 07/18] update log files for USER-PLUMED examples --- ...g++.1 => log.27Nov18.peptide-plumed.g++.1} | 29 ++++++++------- ...g++.4 => log.27Nov18.peptide-plumed.g++.4} | 35 +++++++++---------- 2 files changed, 31 insertions(+), 33 deletions(-) rename examples/USER/plumed/{log.24Oct18.peptide-plumed.g++.1 => log.27Nov18.peptide-plumed.g++.1} (83%) rename examples/USER/plumed/{log.24Oct18.peptide-plumed.g++.4 => log.27Nov18.peptide-plumed.g++.4} (81%) diff --git a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 similarity index 83% rename from examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 rename to examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 index 9bf403fd27..eb67b96fce 100644 --- a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 +++ b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (24 Oct 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide @@ -78,7 +77,7 @@ variable pe equal pe run 101 PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 @@ -107,7 +106,7 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 @@ -130,22 +129,22 @@ SHAKE stats (type/ave/delta) on step 100 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 -Loop time of 2.12948 on 1 procs for 101 steps with 2004 atoms +Loop time of 2.73445 on 1 procs for 101 steps with 2004 atoms -Performance: 8.196 ns/day, 2.928 hours/ns, 47.429 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 6.383 ns/day, 3.760 hours/ns, 36.936 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.757 | 1.757 | 1.757 | 0.0 | 82.51 -Bond | 0.0052233 | 0.0052233 | 0.0052233 | 0.0 | 0.25 -Kspace | 0.14772 | 0.14772 | 0.14772 | 0.0 | 6.94 -Neigh | 0.16455 | 0.16455 | 0.16455 | 0.0 | 7.73 -Comm | 0.0083704 | 0.0083704 | 0.0083704 | 0.0 | 0.39 -Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 -Modify | 0.044411 | 0.044411 | 0.044411 | 0.0 | 2.09 -Other | | 0.001851 | | | 0.09 +Pair | 2.2617 | 2.2617 | 2.2617 | 0.0 | 82.71 +Bond | 0.0044148 | 0.0044148 | 0.0044148 | 0.0 | 0.16 +Kspace | 0.17883 | 0.17883 | 0.17883 | 0.0 | 6.54 +Neigh | 0.23945 | 0.23945 | 0.23945 | 0.0 | 8.76 +Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.43 +Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 +Modify | 0.0365 | 0.0365 | 0.0365 | 0.0 | 1.33 +Other | | 0.001611 | | | 0.06 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 similarity index 81% rename from examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 rename to examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 index 771a0de1d0..72b851c2ff 100644 --- a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 +++ b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (24 Oct 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide @@ -78,7 +77,7 @@ variable pe equal pe run 101 PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 @@ -107,7 +106,7 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.87 | 16.06 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 @@ -118,7 +117,7 @@ Step Temp TotEng PotEng KinEng E_pair E_bond f_2 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 - 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3466 21.124789 0.5468014 + 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 SHAKE stats (type/ave/delta) on step 100 4 1.111 2.06868e-06 6 0.996999 2.09521e-06 @@ -128,24 +127,24 @@ SHAKE stats (type/ave/delta) on step 100 14 0.959999 0 18 0.9572 9.14098e-06 31 104.52 0.000760401 - 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.009478437 + 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 -Loop time of 1.16767 on 4 procs for 101 steps with 2004 atoms +Loop time of 0.812799 on 4 procs for 101 steps with 2004 atoms -Performance: 14.947 ns/day, 1.606 hours/ns, 86.497 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 21.472 ns/day, 1.118 hours/ns, 124.262 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.84633 | 0.86651 | 0.88617 | 1.6 | 74.21 -Bond | 0.0010614 | 0.0027132 | 0.004288 | 3.0 | 0.23 -Kspace | 0.095008 | 0.1162 | 0.13491 | 4.3 | 9.95 -Neigh | 0.07834 | 0.078424 | 0.078516 | 0.0 | 6.72 -Comm | 0.03314 | 0.033299 | 0.033426 | 0.1 | 2.85 -Output | 0.00036979 | 0.00076199 | 0.0019338 | 0.0 | 0.07 -Modify | 0.063471 | 0.064011 | 0.065312 | 0.3 | 5.48 -Other | | 0.005751 | | | 0.49 +Pair | 0.57957 | 0.59988 | 0.62504 | 2.6 | 73.80 +Bond | 0.00080013 | 0.0017412 | 0.0028315 | 2.1 | 0.21 +Kspace | 0.075724 | 0.10008 | 0.12023 | 6.4 | 12.31 +Neigh | 0.067733 | 0.067947 | 0.068168 | 0.1 | 8.36 +Comm | 0.01375 | 0.014175 | 0.014681 | 0.3 | 1.74 +Output | 0.00025511 | 0.00051183 | 0.001277 | 0.0 | 0.06 +Modify | 0.026406 | 0.026436 | 0.026462 | 0.0 | 3.25 +Other | | 0.002027 | | | 0.25 Nlocal: 501 ave 512 max 492 min Histogram: 1 0 0 1 0 1 0 0 0 1 @@ -159,4 +158,4 @@ Ave neighs/atom = 353.274 Ave special neighs/atom = 2.34032 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:00 From cd0924ca4c4653332ee009ef9d6cf798ea23d19f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 03:49:46 -0500 Subject: [PATCH 08/18] add log files for USER-AWPMD examples --- examples/USER/awpmd/log.27Nov18.h_atom.g++.1 | 100 ++++++++++++++++++ examples/USER/awpmd/log.27Nov18.h_atom.g++.4 | 100 ++++++++++++++++++ .../USER/awpmd/log.27Nov18.h_molecule.g++.1 | 100 ++++++++++++++++++ .../USER/awpmd/log.27Nov18.h_molecule.g++.4 | 100 ++++++++++++++++++ 4 files changed, 400 insertions(+) create mode 100644 examples/USER/awpmd/log.27Nov18.h_atom.g++.1 create mode 100644 examples/USER/awpmd/log.27Nov18.h_atom.g++.4 create mode 100644 examples/USER/awpmd/log.27Nov18.h_molecule.g++.1 create mode 100644 examples/USER/awpmd/log.27Nov18.h_molecule.g++.4 diff --git a/examples/USER/awpmd/log.27Nov18.h_atom.g++.1 b/examples/USER/awpmd/log.27Nov18.h_atom.g++.1 new file mode 100644 index 0000000000..2ee048f3c9 --- /dev/null +++ b/examples/USER/awpmd/log.27Nov18.h_atom.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable sname index h_atom + +units real +newton on +boundary p p p +processors 1 * * + + +atom_style wavepacket + +read_data data.${sname} +read_data data.h_atom + orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + +#neighbor 2.0 nsq + +pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press +pair_coeff * * + + + +timestep 0.001 + +fix 1 all nve/awpmd + +comm_modify vel yes + +compute energies all pair awpmd/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press + +run 10 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.52918 + ghost atom cutoff = 2.52918 + binsize = 1.26459, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair awpmd/cut, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) +Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes +Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0 + 1 -266.3192 -266.3192 0 266.32746 0 -532.64666 0 0 159.30733 -0 + 2 -266.3192 -266.3192 1.7273458e-17 266.32797 0 -532.64718 0 5.7948873e-15 169.14686 6.6606909e-13 + 3 -266.3192 -266.3192 4.6899813e-15 266.32927 0 -532.64847 0 1.5733915e-12 194.06892 1.8084691e-10 + 4 -266.3192 -266.3192 1.4824973e-13 266.33199 0 -532.6512 0 4.9734712e-11 246.65762 5.7165485e-09 + 5 -266.3192 -266.3192 1.9298888e-12 266.33712 0 -532.65632 0 6.4743771e-10 345.53056 7.441702e-08 + 6 -266.3192 -266.3192 1.5343223e-11 266.34601 0 -532.66521 0 5.1473332e-09 516.91949 5.9163869e-07 + 7 -266.3192 -266.3192 8.8661674e-11 266.36051 0 -532.6797 0 2.9744154e-08 796.4357 3.4188175e-06 + 8 -266.31919 -266.31919 4.0865149e-10 266.38304 0 -532.70223 0 1.3709411e-07 1231.0302 1.5757709e-05 + 9 -266.31918 -266.31918 1.5889509e-09 266.41674 0 -532.73592 0 5.3306012e-07 1881.1652 6.1270366e-05 + 10 -266.31916 -266.31916 5.4070747e-09 266.46554 0 -532.7847 0 1.8139615e-06 2823.2238 0.00020849822 +Loop time of 0.000725031 on 1 procs for 10 steps with 2 atoms + +Performance: 1.192 ns/day, 20.140 hours/ns, 13792.516 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 42.55 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 16.61 +Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 38.67 +Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.85 +Other | | 9.537e-06 | | | 1.32 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 248 ave 248 max 248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 225 ave 225 max 225 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 225 +Ave neighs/atom = 112.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/awpmd/log.27Nov18.h_atom.g++.4 b/examples/USER/awpmd/log.27Nov18.h_atom.g++.4 new file mode 100644 index 0000000000..2ab2177279 --- /dev/null +++ b/examples/USER/awpmd/log.27Nov18.h_atom.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable sname index h_atom + +units real +newton on +boundary p p p +processors 1 * * + + +atom_style wavepacket + +read_data data.${sname} +read_data data.h_atom + orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2 atoms + +#neighbor 2.0 nsq + +pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press +pair_coeff * * + + + +timestep 0.001 + +fix 1 all nve/awpmd + +comm_modify vel yes + +compute energies all pair awpmd/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press + +run 10 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.52918 + ghost atom cutoff = 2.52918 + binsize = 1.26459, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair awpmd/cut, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) +Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes +Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0 + 1 -266.3192 -266.3192 0 266.32789 0 -532.64709 0 0 167.49891 -0 + 2 -266.3192 -266.3192 1.219316e-15 266.3314 0 -532.6506 0 4.0905525e-13 235.2267 4.7017146e-11 + 3 -266.3192 -266.3192 8.3179871e-14 266.34548 0 -532.66468 0 2.7905123e-11 506.68594 3.2074377e-09 + 4 -266.3192 -266.3192 4.4091748e-12 266.39036 0 -532.70955 0 1.4791868e-09 1372.0565 1.7001894e-07 + 5 -266.31916 -266.31916 9.8904198e-11 266.51357 0 -532.83273 0 3.3180309e-08 3748.6725 3.8137718e-06 + 6 -266.31893 -266.31893 1.3132578e-09 266.81733 0 -533.13626 0 4.4057077e-07 9611.8807 5.0639565e-05 + 7 -266.31762 -266.31762 1.2317167e-08 267.50719 0 -533.82481 0 4.1321544e-06 22950.26 0.00047495321 + 8 -266.31123 -266.31123 9.0048883e-08 268.97689 0 -535.28812 0 3.0209534e-05 51470.197 0.0034723086 + 9 -266.28324 -266.28324 5.4612621e-07 271.95757 0 -538.24082 0 0.00018321403 109735.25 0.02105877 + 10 -266.17113 -266.17114 2.8729529e-06 277.79384 0 -543.96498 0 0.00096381615 225424.02 0.11078182 +Loop time of 0.00176561 on 4 procs for 10 steps with 2 atoms + +Performance: 0.489 ns/day, 49.045 hours/ns, 5663.769 timesteps/s +87.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.3419e-05 | 0.00012642 | 0.00030923 | 0.0 | 7.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00073171 | 0.00086534 | 0.001025 | 0.0 | 49.01 +Output | 0.00063562 | 0.00075388 | 0.00094962 | 0.0 | 42.70 +Modify | 3.8147e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.25 +Other | | 1.55e-05 | | | 0.88 + +Nlocal: 0.5 ave 2 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 249.5 ave 250 max 248 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 56.25 ave 225 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 225 +Ave neighs/atom = 112.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/awpmd/log.27Nov18.h_molecule.g++.1 b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.1 new file mode 100644 index 0000000000..a4c201abf2 --- /dev/null +++ b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable sname index h_molecule + +units real +newton on +boundary p p p +processors 1 * * + + +atom_style wavepacket + +read_data data.${sname} +read_data data.h_molecule + orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms + +#neighbor 2.0 nsq + +pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press +pair_coeff * * + + + +timestep 0.001 + +fix 1 all nve/awpmd + +comm_modify vel yes + +compute energies all pair awpmd/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press + +run 10 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.52918 + ghost atom cutoff = 2.52918 + binsize = 1.26459, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair awpmd/cut, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) +Per MPI rank memory allocation (min/avg/max) = 5.142 | 5.142 | 5.142 Mbytes +Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 30358.159 30358.159 0 39537.73 -1.5916157e-12 -9179.5713 0 0 1.3475994e+09 -0 + 1 30360.49 30360.489 0.0009272222 39540.081 2.0463631e-12 -9179.5926 0 0.10368794 1.3476061e+09 35.753932 + 2 67447.779 67447.776 0.00370884 80547.07 -1.1368684e-12 -13099.294 0 0.41474633 2.8529839e+09 143.01385 + 3 3713046.5 3713046.5 0.0041850026 3803060.3 -1.29603e-10 -90013.788 0 0.46799388 1.4486958e+11 161.3748 + 4 2445632.1 2445620 12.171486 2452194.4 -9.777068e-11 -6574.4062 0 1361.0937 -6.5572589e+08 469335.68 + 5 2434860.1 2434845.9 14.215419 2433638.8 -1.0663825e-10 1207.1541 0 1589.6595 -359380.29 548150.31 + 6 2444984.1 2444969.8 14.215428 2451100 5.1841198e-11 -6130.1373 0 1589.6605 -5.6327282e+08 548150.63 + 7 2436128.7 2436110.9 17.793789 2434903.7 2.0190782e-10 1207.154 0 1989.8158 -221406.77 686133.18 + 8 2444786.5 2444768.7 17.793798 2450583.8 -1.1027623e-10 -5815.0651 0 1989.8169 -5.0227031e+08 686133.54 + 9 2437198.9 2437175.9 22.942086 2435968.8 2.2600943e-10 1207.1538 0 2565.5315 -22903.736 884652.88 + 10 2444787.1 2444764.2 22.942097 2450333.1 -3.1832315e-11 -5568.9214 0 2565.5327 -4.5741803e+08 884653.3 +Loop time of 0.00158453 on 1 procs for 10 steps with 4 atoms + +Performance: 0.545 ns/day, 44.015 hours/ns, 6311.020 timesteps/s +85.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 56.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 19.79 +Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 22.86 +Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.38 +Other | | 1.407e-05 | | | 0.89 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 596 ave 596 max 596 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 966 ave 966 max 966 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 966 +Ave neighs/atom = 241.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/awpmd/log.27Nov18.h_molecule.g++.4 b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.4 new file mode 100644 index 0000000000..39531640e1 --- /dev/null +++ b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable sname index h_molecule + +units real +newton on +boundary p p p +processors 1 * * + + +atom_style wavepacket + +read_data data.${sname} +read_data data.h_molecule + orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 4 atoms + +#neighbor 2.0 nsq + +pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press +pair_coeff * * + + + +timestep 0.001 + +fix 1 all nve/awpmd + +comm_modify vel yes + +compute energies all pair awpmd/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press + +run 10 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.52918 + ghost atom cutoff = 2.52918 + binsize = 1.26459, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair awpmd/cut, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) +Per MPI rank memory allocation (min/avg/max) = 5.172 | 5.234 | 5.422 Mbytes +Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 30358.159 30358.159 0 39537.73 -1.5916157e-12 -9179.5713 0 0 1.3475994e+09 -0 + 1 30360.982 30360.981 0.0009272222 39540.638 -1.1368684e-12 -9179.6571 0 0.10368794 1.3476263e+09 35.753932 + 2 67459.392 67459.388 0.0037086548 80559.71 6.5938366e-12 -13100.322 0 0.41472561 2.8534514e+09 143.0067 + 3 3732209.2 3732209.2 0.0041861902 3822452.2 -3.1604941e-11 -90242.984 0 0.46812669 1.4561246e+11 161.42059 + 4 2482974.7 2482961.9 12.860712 2489531.2 -2.2896529e-10 -6569.2968 0 1438.1675 -6.5458119e+08 495912.44 + 5 2472238.2 2472223.2 14.933049 2471015.7 -1.6120794e-10 1207.5188 0 1669.9095 -324992.65 575822.3 + 6 2482233.1 2482218.1 14.933057 2488321.7 -2.0691004e-11 -6103.5677 0 1669.9104 -5.5786438e+08 575822.62 + 7 2473498.5 2473479.8 18.61401 2472272.3 1.459739e-10 1207.5167 0 2081.5382 -183348.11 717761.12 + 8 2481621.3 2481602.6 18.614019 2487299.1 7.0258466e-11 -5696.4589 0 2081.5393 -4.7962801e+08 717761.48 + 9 2474506.2 2474482.2 24.021181 2473274.7 2.1395863e-10 1207.508 0 2686.2029 24318.554 926263.07 + 10 2480376.3 2480352.2 24.021192 2485505 -8.5719876e-11 -5152.7478 0 2686.2041 -3.8355089e+08 926263.48 +Loop time of 0.00267726 on 4 procs for 10 steps with 4 atoms + +Performance: 0.323 ns/day, 74.368 hours/ns, 3735.160 timesteps/s +91.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00011826 | 0.00027376 | 0.00073862 | 0.0 | 10.23 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00080514 | 0.0011864 | 0.001574 | 0.9 | 44.31 +Output | 0.00094914 | 0.0011944 | 0.0017326 | 0.9 | 44.61 +Modify | 3.3379e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.17 +Other | | 1.824e-05 | | | 0.68 + +Nlocal: 1 ave 4 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 599 ave 600 max 596 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 241.5 ave 966 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 966 +Ave neighs/atom = 241.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 From 685a8bfc627952e463876b3fdde2613825ae6243 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 04:32:46 -0500 Subject: [PATCH 09/18] update or add logs for USER-AWPMD, USER-BOCS, and USER-CGDNA --- examples/USER/awpmd/in.h_atom | 3 +- examples/USER/awpmd/in.h_molecule | 3 +- ...hanol.g++.1 => log.27Nov18.methanol.g++.1} | 71 +- ...hanol.g++.4 => log.27Nov18.methanol.g++.4} | 81 +- .../duplex1/{input.duplex1 => in.duplex1} | 2 +- .../oxDNA/duplex1/log.24Mar17.duplex1.g++.1 | 1161 ---------------- .../oxDNA/duplex1/log.24Mar17.duplex1.g++.4 | 1161 ---------------- .../oxDNA/duplex1/log.27Nov18.duplex1.g++.1 | 172 +++ .../oxDNA/duplex1/log.27Nov18.duplex1.g++.4 | 172 +++ .../duplex2/{input.duplex2 => in.duplex2} | 2 +- .../oxDNA/duplex2/log.24Mar17.duplex2.g++.1 | 1161 ---------------- .../oxDNA/duplex2/log.24Mar17.duplex2.g++.4 | 1161 ---------------- .../oxDNA/duplex2/log.27Nov18.duplex2.g++.1 | 172 +++ .../oxDNA/duplex2/log.27Nov18.duplex2.g++.4 | 172 +++ .../duplex1/{input.duplex1 => in.duplex1} | 2 +- .../oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 | 1167 ----------------- .../oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 | 1167 ----------------- .../oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 | 178 +++ .../oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 | 178 +++ .../duplex2/{input.duplex2 => in.duplex2} | 2 +- .../oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 | 1167 ----------------- .../oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 | 1167 ----------------- .../oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 | 178 +++ .../oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 | 178 +++ 24 files changed, 1481 insertions(+), 9397 deletions(-) rename examples/USER/bocs/{log.20Apr18.methanol.g++.1 => log.27Nov18.methanol.g++.1} (60%) rename examples/USER/bocs/{log.20Apr18.methanol.g++.4 => log.27Nov18.methanol.g++.4} (57%) rename examples/USER/cgdna/examples/oxDNA/duplex1/{input.duplex1 => in.duplex1} (99%) delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 rename examples/USER/cgdna/examples/oxDNA/duplex2/{input.duplex2 => in.duplex2} (99%) delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 rename examples/USER/cgdna/examples/oxDNA2/duplex1/{input.duplex1 => in.duplex1} (99%) delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 rename examples/USER/cgdna/examples/oxDNA2/duplex2/{input.duplex2 => in.duplex2} (99%) delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 diff --git a/examples/USER/awpmd/in.h_atom b/examples/USER/awpmd/in.h_atom index 6eb78ba4c2..60b7a07da4 100644 --- a/examples/USER/awpmd/in.h_atom +++ b/examples/USER/awpmd/in.h_atom @@ -1,5 +1,4 @@ variable sname index h_atom -log ${sname}.spe.log units real newton on @@ -37,4 +36,4 @@ variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) thermo 1 thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press -run 0 +run 10 diff --git a/examples/USER/awpmd/in.h_molecule b/examples/USER/awpmd/in.h_molecule index 78df85d185..2f02aa7038 100644 --- a/examples/USER/awpmd/in.h_molecule +++ b/examples/USER/awpmd/in.h_molecule @@ -1,5 +1,4 @@ variable sname index h_molecule -log ${sname}.spe.log units real newton on @@ -37,4 +36,4 @@ variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) thermo 1 thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press -run 0 +run 10 diff --git a/examples/USER/bocs/log.20Apr18.methanol.g++.1 b/examples/USER/bocs/log.27Nov18.methanol.g++.1 similarity index 60% rename from examples/USER/bocs/log.20Apr18.methanol.g++.1 rename to examples/USER/bocs/log.27Nov18.methanol.g++.1 index a94bd959c8..21bbc0c823 100644 --- a/examples/USER/bocs/log.20Apr18.methanol.g++.1 +++ b/examples/USER/bocs/log.27Nov18.methanol.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units real dimension 3 @@ -21,7 +20,7 @@ pair_style table spline 15000 pair_coeff 1 1 lammps_nb_MET-MET.table nb_METMET 12.0 WARNING: 78 of 2500 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:481) + Should only be flagged at inflection points (src/pair_table.cpp:481) neigh_modify delay 0 every 1 check yes one 10000 neighbor 12.0 bin @@ -90,54 +89,54 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step Temp PotEng TotEng Press Volume 0 300 1061.5961 1926.3291 107.006 66250.679 - 500 314.54728 1034.1091 1940.7738 194.42689 65660.282 - 1000 301.41603 1030.7027 1899.5173 -91.966709 66262.543 - 1500 298.8308 1014.8276 1876.1905 -80.178606 67053.605 - 2000 294.78476 1046.8207 1896.521 50.592942 66316.735 - 2500 301.18564 1033.9214 1902.0719 40.48255 66607.667 - 3000 301.06632 1022.0381 1889.8447 47.582344 66341.947 - 3500 297.98361 989.80983 1848.7307 -204.69879 67462.078 - 4000 299.03493 1034.6571 1896.6083 89.188888 66457.385 - 4500 306.03351 985.4121 1867.5363 -51.102407 67519.446 - 5000 305.6903 1013.8613 1894.9963 -141.13704 67240.467 - 5500 292.23444 1029.5558 1871.905 20.764579 66683.876 - 6000 287.87735 1017.7325 1847.5226 -35.288049 66630.031 - 6500 305.26461 960.08118 1839.9891 -352.42596 67612.317 - 7000 300.34449 1055.0664 1920.7923 22.04027 66187.27 - 7500 305.48612 1038.6651 1919.2115 17.807254 66324.168 - 8000 316.03232 1034.6809 1945.6262 27.482857 66502.198 - 8500 294.28636 1038.8213 1887.085 -72.840559 66851.661 - 9000 316.69029 1065.7481 1978.5899 245.61677 65678.385 - 9500 297.46127 1034.5547 1891.97 54.23428 66892.627 - 10000 301.24799 1036.5432 1904.8735 7.7134029 66150.506 -Loop time of 34.426 on 1 procs for 10000 steps with 968 atoms + 500 314.70267 1036.3305 1943.4431 205.83301 65603.85 + 1000 304.99804 1034.15 1913.2896 -79.521176 66268.87 + 1500 305.2621 996.9303 1876.831 -97.93992 67090.442 + 2000 311.29317 1083.9171 1981.2021 119.28085 65589.674 + 2500 305.51905 1051.59 1932.2314 -34.076658 66487.327 + 3000 291.76224 1053.524 1894.5121 45.522865 65879.535 + 3500 297.65795 1017.1028 1875.085 -79.41965 67185.19 + 4000 285.98779 1042.3622 1866.7058 88.549172 66357.051 + 4500 295.35 1071.4505 1922.7801 -16.75965 65378.949 + 5000 293.20958 1009.9943 1855.1543 -270.58058 67555.38 + 5500 292.40422 1085.3901 1928.2287 161.88502 65677.644 + 6000 318.79663 1012.4832 1931.3964 -65.692451 67458.05 + 6500 308.03807 1046.1413 1934.0436 249.70237 66052.045 + 7000 289.33716 1037.9657 1871.9636 47.662734 66782.578 + 7500 297.3092 1032.356 1889.3329 -24.049617 66129.95 + 8000 298.27827 1044.118 1903.8882 -26.61809 66720.381 + 8500 299.52706 1026.7068 1890.0766 -128.14995 67695.559 + 9000 304.67694 1018.2095 1896.4236 -61.360724 65942.4 + 9500 293.81117 1019.2221 1866.1162 -47.726496 66843.848 + 10000 309.9256 1043.5321 1936.875 -103.81403 66222.21 +Loop time of 42.5056 on 1 procs for 10000 steps with 968 atoms -Performance: 25.097 ns/day, 0.956 hours/ns, 290.478 timesteps/s +Performance: 20.327 ns/day, 1.181 hours/ns, 235.263 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 33.324 | 33.324 | 33.324 | 0.0 | 96.80 -Neigh | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.35 -Comm | 0.42865 | 0.42865 | 0.42865 | 0.0 | 1.25 -Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 -Modify | 0.42553 | 0.42553 | 0.42553 | 0.0 | 1.24 -Other | | 0.1252 | | | 0.36 +Pair | 40.972 | 40.972 | 40.972 | 0.0 | 96.39 +Neigh | 0.18576 | 0.18576 | 0.18576 | 0.0 | 0.44 +Comm | 0.71338 | 0.71338 | 0.71338 | 0.0 | 1.68 +Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 +Modify | 0.52926 | 0.52926 | 0.52926 | 0.0 | 1.25 +Other | | 0.1042 | | | 0.25 Nlocal: 968 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9112 ave 9112 max 9112 min +Nghost: 9215 ave 9215 max 9215 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 404392 ave 404392 max 404392 min +Neighs: 411837 ave 411837 max 411837 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 404392 -Ave neighs/atom = 417.76 +Total # of neighbors = 411837 +Ave neighs/atom = 425.451 Neighbor list builds = 13 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:34 +Total wall time: 0:00:42 diff --git a/examples/USER/bocs/log.20Apr18.methanol.g++.4 b/examples/USER/bocs/log.27Nov18.methanol.g++.4 similarity index 57% rename from examples/USER/bocs/log.20Apr18.methanol.g++.4 rename to examples/USER/bocs/log.27Nov18.methanol.g++.4 index cf5891f97c..7dcf61d32c 100644 --- a/examples/USER/bocs/log.20Apr18.methanol.g++.4 +++ b/examples/USER/bocs/log.27Nov18.methanol.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units real dimension 3 @@ -21,7 +20,7 @@ pair_style table spline 15000 pair_coeff 1 1 lammps_nb_MET-MET.table nb_METMET 12.0 WARNING: 78 of 2500 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:481) + Should only be flagged at inflection points (src/pair_table.cpp:481) neigh_modify delay 0 every 1 check yes one 10000 neighbor 12.0 bin @@ -90,54 +89,54 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 3.37 | 3.37 | 3.371 Mbytes Step Temp PotEng TotEng Press Volume 0 300 1061.5961 1926.3291 107.006 66250.679 - 500 314.54728 1034.1091 1940.7738 194.42689 65660.282 - 1000 301.41603 1030.7027 1899.5173 -91.966709 66262.543 - 1500 298.8308 1014.8276 1876.1905 -80.178606 67053.605 - 2000 294.78476 1046.8207 1896.521 50.592942 66316.735 - 2500 301.18564 1033.9214 1902.0719 40.482557 66607.667 - 3000 301.06631 1022.0381 1889.8447 47.582403 66341.947 - 3500 297.98353 989.81011 1848.7308 -204.69823 67462.076 - 4000 299.03465 1034.6603 1896.6108 89.196235 66457.338 - 4500 306.04532 985.37017 1867.5285 -51.094929 67519.735 - 5000 304.72903 1014.9543 1893.3184 -127.04402 67238.517 - 5500 292.52622 1025.6599 1868.8502 -19.753932 66716.551 - 6000 296.82719 1031.5184 1887.1059 -1.2609328 66368.611 - 6500 298.63312 1018.4299 1879.2229 -24.75835 66524.898 - 7000 303.25389 1005.9283 1880.0404 -96.273504 67349.674 - 7500 292.45089 1068.2863 1911.2595 103.23295 65778.08 - 8000 301.22765 1040.6294 1908.9011 -0.83635353 66831.038 - 8500 300.19765 1047.5856 1912.8883 -31.582343 66316.305 - 9000 295.1108 1023.8234 1874.4635 -88.165532 67192.344 - 9500 302.1087 1003.6348 1874.4459 -18.707065 66369.361 - 10000 296.3083 1004.126 1858.2178 -28.293045 66862.576 -Loop time of 28.8053 on 4 procs for 10000 steps with 968 atoms + 500 314.70267 1036.3305 1943.4431 205.83301 65603.85 + 1000 304.99804 1034.15 1913.2896 -79.521176 66268.87 + 1500 305.2621 996.9303 1876.831 -97.93992 67090.442 + 2000 311.29317 1083.9171 1981.2021 119.28085 65589.674 + 2500 305.51905 1051.59 1932.2314 -34.076657 66487.327 + 3000 291.76224 1053.524 1894.5121 45.522919 65879.535 + 3500 297.65792 1017.1041 1875.0862 -79.411904 67185.183 + 4000 285.99141 1042.379 1866.733 88.735986 66356.756 + 4500 295.34218 1071.2977 1922.6048 -17.479073 65381.597 + 5000 292.47 1012.3769 1855.405 -255.07433 67527.215 + 5500 294.04431 1080.4547 1928.0208 192.6588 65811.742 + 6000 300.45893 986.16669 1852.2225 -167.3405 67858.175 + 6500 305.59738 1022.5276 1903.3947 -116.41298 66612.704 + 7000 312.11968 1032.7392 1932.4065 152.17956 66016.299 + 7500 306.80585 1032.1157 1916.4662 51.07705 66875.727 + 8000 292.30957 1048.9003 1891.4661 61.280503 65894.103 + 8500 297.79592 1013.4061 1871.786 -133.01136 66842.574 + 9000 290.36753 1043.7732 1880.7412 65.208248 66010.86 + 9500 288.92211 1077.8835 1910.6851 46.291982 65674.639 + 10000 311.51608 1015.3567 1913.2842 -146.49492 66882.692 +Loop time of 13.9823 on 4 procs for 10000 steps with 968 atoms -Performance: 29.994 ns/day, 0.800 hours/ns, 347.159 timesteps/s -95.2% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 61.792 ns/day, 0.388 hours/ns, 715.190 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 | 19.929 | 21.765 | 23.391 | 27.8 | 75.56 -Neigh | 0.067397 | 0.071231 | 0.077313 | 1.5 | 0.25 -Comm | 3.9226 | 5.5183 | 7.3214 | 53.7 | 19.16 -Output | 0.00069928 | 0.0016099 | 0.0043275 | 3.9 | 0.01 -Modify | 1.0874 | 1.1376 | 1.1888 | 4.2 | 3.95 -Other | | 0.3112 | | | 1.08 +Pair | 10.131 | 11.235 | 12.333 | 23.2 | 80.35 +Neigh | 0.044854 | 0.046303 | 0.047541 | 0.5 | 0.33 +Comm | 1.1939 | 2.2964 | 3.4087 | 51.7 | 16.42 +Output | 0.0004735 | 0.0032033 | 0.01137 | 8.3 | 0.02 +Modify | 0.30542 | 0.31846 | 0.32508 | 1.4 | 2.28 +Other | | 0.08323 | | | 0.60 -Nlocal: 242 ave 244 max 239 min +Nlocal: 242 ave 248 max 232 min Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 5718.5 ave 5736 max 5702 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 100703 ave 108064 max 93454 min -Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 5845.75 ave 5877 max 5808 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Neighs: 104313 ave 113860 max 95507 min +Histogram: 1 1 0 0 0 0 0 1 0 1 -Total # of neighbors = 402813 -Ave neighs/atom = 416.129 -Neighbor list builds = 14 +Total # of neighbors = 417252 +Ave neighs/atom = 431.045 +Neighbor list builds = 13 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:28 +Total wall time: 0:00:14 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 similarity index 99% rename from examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 rename to examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 index af0f965336..6485312731 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -72,6 +72,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 1000000 +run 10000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 deleted file mode 100644 index 3afed6b6ce..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 +++ /dev/null @@ -1,1161 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -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.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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 = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 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 -Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.0173888111295073 | erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136619 | erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948556079 | erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.04839505571915 | erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336920643 | erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406440561 | erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563085878 | erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398 -11000 ekin = 0.0965486715045649 | erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229 -12000 ekin = 0.10722146628289 | erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598 -13000 ekin = 0.116672809719548 | erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627 -14000 ekin = 0.12465407373104 | erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151 -15000 ekin = 0.13098393968427 | erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544 -16000 ekin = 0.135553354544872 | erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804 -17000 ekin = 0.138326263958247 | erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935 -18000 ekin = 0.139336096664052 | erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954 -19000 ekin = 0.138678360045177 | erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878 -20000 ekin = 0.136500074655373 | erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773 -21000 ekin = 0.132987065285671 | erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533 -22000 ekin = 0.128350288213556 | erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311 -23000 ekin = 0.122812385135508 | erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083 -24000 ekin = 0.116595521408284 | erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863 -25000 ekin = 0.109911323474816 | erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662 -26000 ekin = 0.102953426207644 | erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483 -27000 ekin = 0.0958928250746637 | erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326 -28000 ekin = 0.0888759410950343 | erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186 -29000 ekin = 0.0820250748773376 | erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058 -30000 ekin = 0.0754407616839748 | erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932 -31000 ekin = 0.0692054432610605 | erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802 -32000 ekin = 0.0633878377978472 | erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659 -33000 ekin = 0.0580474070871663 | erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555 -34000 ekin = 0.0532383791888181 | erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532 -35000 ekin = 0.0490128758307997 | erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512 -36000 ekin = 0.0454228081410747 | erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906 -37000 ekin = 0.0425203357176436 | erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685 -38000 ekin = 0.0403568280949567 | erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466 -39000 ekin = 0.0389804214212708 | erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426 -40000 ekin = 0.0384324238856422 | erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081 -41000 ekin = 0.0387429860408521 | erot = 0.878118672838247 | epot = -15.5592949042733 | etot = -14.6424332453942 -42000 ekin = 0.0399266053637504 | erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856 -43000 ekin = 0.0419781561011205 | erot = 0.843299365355946 | epot = -15.52771076684 | etot = -14.6424332453829 -44000 ekin = 0.0448701894086706 | erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867 -45000 ekin = 0.0485521857411509 | erot = 0.808498758184836 | epot = -15.4994841893228 | etot = -14.6424332453969 -46000 ekin = 0.0529522094031963 | erot = 0.791119212186772 | epot = -15.4865046670025 | etot = -14.6424332454125 -47000 ekin = 0.0579809824236739 | erot = 0.773630265882115 | epot = -15.4740444937379 | etot = -14.6424332454321 -48000 ekin = 0.063537784649307 | erot = 0.755878310836066 | epot = -15.4618493409392 | etot = -14.6424332454538 -49000 ekin = 0.0695169124457283 | erot = 0.737684732482629 | epot = -15.4496348904038 | etot = -14.6424332454754 -50000 ekin = 0.0758129058454745 | erot = 0.718870126218063 | epot = -15.4371162775588 | etot = -14.6424332454952 -51000 ekin = 0.082322663864191 | erot = 0.69927859951883 | epot = -15.4240345088949 | etot = -14.6424332455119 -52000 ekin = 0.0889431481334984 | erot = 0.67879880709845 | epot = -15.4101752007568 | etot = -14.6424332455248 -53000 ekin = 0.0955646689255781 | erot = 0.657379086769954 | epot = -15.3953770012299 | etot = -14.6424332455344 -54000 ekin = 0.102061477509349 | erot = 0.635035489168609 | epot = -15.3795302122192 | etot = -14.6424332455412 -55000 ekin = 0.108282960174 | erot = 0.611853171347129 | epot = -15.3625693770671 | etot = -14.6424332455459 -56000 ekin = 0.114049426281782 | erot = 0.58798294592476 | epot = -15.3444656177551 | etot = -14.6424332455485 -57000 ekin = 0.119155806186856 | erot = 0.563635255923989 | epot = -15.3252243076595 | etot = -14.6424332455486 -58000 ekin = 0.123384552305436 | erot = 0.539073355224011 | epot = -15.3048911530747 | etot = -14.6424332455453 -59000 ekin = 0.126526300954942 | erot = 0.514606324860975 | epot = -15.2835658713528 | etot = -14.6424332455369 -60000 ekin = 0.128404399836505 | erot = 0.490581338842491 | epot = -15.2614189842015 | etot = -14.6424332455225 -61000 ekin = 0.128898142362338 | erot = 0.46737389240369 | epot = -15.2387052802676 | etot = -14.6424332455016 -62000 ekin = 0.127959880290304 | erot = 0.445374820089083 | epot = -15.2157679458544 | etot = -14.642433245475 -63000 ekin = 0.125622870624957 | erot = 0.424973765390021 | epot = -15.1930298814589 | etot = -14.6424332454439 -64000 ekin = 0.121999044843205 | erot = 0.406539918574829 | epot = -15.1709722088285 | etot = -14.6424332454105 -65000 ekin = 0.117268056619305 | erot = 0.390401831022814 | epot = -15.1501031330194 | etot = -14.6424332453773 -66000 ekin = 0.111660385257246 | erot = 0.376828594080988 | epot = -15.1309222246848 | etot = -14.6424332453465 -67000 ekin = 0.105437746905138 | erot = 0.366014539812675 | epot = -15.1138855320384 | etot = -14.6424332453205 -68000 ekin = 0.0988737375607886 | erot = 0.3580690141562 | epot = -15.0993759970177 | etot = -14.6424332453007 -69000 ekin = 0.0922368286502271 | erot = 0.353011948772473 | epot = -15.0876820227105 | etot = -14.6424332452878 -70000 ekin = 0.085776901527448 | erot = 0.350775174164851 | epot = -15.0789853209745 | etot = -14.6424332452822 -71000 ekin = 0.0797156921642142 | erot = 0.351208844244805 | epot = -15.0733577816926 | etot = -14.6424332452835 -72000 ekin = 0.0742409440406418 | erot = 0.354092037745935 | epot = -15.0707662270776 | etot = -14.6424332452911 -73000 ekin = 0.0695037498701448 | erot = 0.359146526959505 | epot = -15.0710835221334 | etot = -14.6424332453038 -74000 ekin = 0.0656184497423043 | erot = 0.366052769876549 | epot = -15.0741044649392 | etot = -14.6424332453204 -75000 ekin = 0.0626644690389266 | erot = 0.374467290031506 | epot = -15.07956500441 | etot = -14.6424332453396 -76000 ekin = 0.0606895535086054 | erot = 0.384040683400738 | epot = -15.0871634822693 | etot = -14.64243324536 -77000 ekin = 0.0597139401235012 | erot = 0.394435495890075 | epot = -15.0965826813934 | etot = -14.6424332453798 -78000 ekin = 0.059735062986913 | erot = 0.405343151479082 | epot = -15.1075114598642 | etot = -14.6424332453982 -79000 ekin = 0.0607324264355555 | erot = 0.416499017639937 | epot = -15.1196646894892 | etot = -14.6424332454137 -80000 ekin = 0.06267229049498 | erot = 0.427694630236126 | epot = -15.1328001661568 | etot = -14.6424332454257 -81000 ekin = 0.0655118235328765 | erot = 0.438786127846728 | epot = -15.1467311968131 | etot = -14.6424332454335 -82000 ekin = 0.0692024020835893 | erot = 0.449698113828473 | epot = -15.1613337613493 | etot = -14.6424332454372 -83000 ekin = 0.0736917936906618 | erot = 0.460422490738957 | epot = -15.1765475298665 | etot = -14.6424332454369 -84000 ekin = 0.0789250526546722 | erot = 0.471012272293582 | epot = -15.1923705703818 | etot = -14.6424332454336 -85000 ekin = 0.0848440878750035 | erot = 0.481570908649162 | epot = -15.2088482419522 | etot = -14.642433245428 -86000 ekin = 0.0913860133254624 | erot = 0.492238169205216 | epot = -15.2260574279521 | etot = -14.6424332454214 -87000 ekin = 0.0984805441200046 | erot = 0.503174014616525 | epot = -15.2440878041518 | etot = -14.6424332454153 -88000 ekin = 0.106046830304297 | erot = 0.514542076496056 | epot = -15.263022152211 | etot = -14.6424332454106 -89000 ekin = 0.113990204127984 | erot = 0.526494309539207 | epot = -15.2829177590758 | etot = -14.6424332454087 -90000 ekin = 0.122199339151894 | erot = 0.539158097285698 | epot = -15.3037906818477 | etot = -14.6424332454101 -91000 ekin = 0.130544275971403 | erot = 0.552626637865723 | epot = -15.3256041592524 | etot = -14.6424332454152 -92000 ekin = 0.138875666148815 | erot = 0.566952900962156 | epot = -15.3482618125355 | etot = -14.6424332454245 -93000 ekin = 0.147025440614642 | erot = 0.582146933737432 | epot = -15.3716056197897 | etot = -14.6424332454376 -94000 ekin = 0.154808946847822 | erot = 0.598175891801207 | epot = -15.3954180841032 | etot = -14.6424332454542 -95000 ekin = 0.162028449602152 | erot = 0.614965942453837 | epot = -15.4194276375299 | etot = -14.6424332454739 -96000 ekin = 0.168477779667818 | erot = 0.632405154082029 | epot = -15.4433161792459 | etot = -14.642433245496 -97000 ekin = 0.17394786302672 | erot = 0.650346631628325 | epot = -15.4667277401752 | etot = -14.6424332455201 -98000 ekin = 0.178232875004242 | erot = 0.668611435745948 | epot = -15.4892775562957 | etot = -14.6424332455455 -99000 ekin = 0.181136831926353 | erot = 0.686991165056211 | epot = -15.5105612425543 | etot = -14.6424332455718 -100000 ekin = 0.182480533643598 | erot = 0.705250413407778 | epot = -15.5301641926495 | etot = -14.6424332455981 -101000 ekin = 0.182108871451935 | erot = 0.723129571003179 | epot = -15.547671688079 | etot = -14.6424332456239 -102000 ekin = 0.179898581170268 | erot = 0.740348571090314 | epot = -15.5626803979088 | etot = -14.6424332456482 -103000 ekin = 0.175766517608084 | erot = 0.756612167825837 | epot = -15.5748119311039 | etot = -14.64243324567 -104000 ekin = 0.169678431535445 | erot = 0.771617166851602 | epot = -15.5837288440751 | etot = -14.6424332456881 -105000 ekin = 0.161658036036865 | erot = 0.785061742962005 | epot = -15.5891530247 | etot = -14.6424332457012 -106000 ekin = 0.151795867650478 | erot = 0.796656613424597 | epot = -15.5908857267829 | etot = -14.6424332457078 -107000 ekin = 0.140257112952727 | erot = 0.806137449197231 | epot = -15.5888278078568 | etot = -14.6424332457068 -108000 ekin = 0.127287240201241 | erot = 0.813277564481104 | epot = -15.5829980503796 | etot = -14.6424332456973 -109000 ekin = 0.113214025490917 | erot = 0.817899691734432 | epot = -15.573546962904 | etot = -14.6424332456787 -110000 ekin = 0.0984444823805213 | erot = 0.819885578053921 | epot = -15.5607633060856 | etot = -14.6424332456512 -111000 ekin = 0.0834553769364569 | erot = 0.819182262545785 | epot = -15.545070885098 | etot = -14.6424332456157 -112000 ekin = 0.0687764915871027 | erot = 0.815804215094415 | epot = -15.5270139522555 | etot = -14.642433245574 -113000 ekin = 0.0549665904028903 | erot = 0.809830999844441 | epot = -15.5072308357759 | etot = -14.6424332455285 -114000 ekin = 0.0425830583120619 | erot = 0.801400700350953 | epot = -15.4864170041452 | etot = -14.6424332454821 -115000 ekin = 0.032147280213263 | erot = 0.790699910049051 | epot = -15.4652804357003 | etot = -14.642433245438 -116000 ekin = 0.024108778034577 | erot = 0.777951546674724 | epot = -15.4444935701085 | etot = -14.6424332453992 -117000 ekin = 0.0188117102728931 | erot = 0.763402004774069 | epot = -15.4246469604154 | etot = -14.6424332453684 -118000 ekin = 0.0164673894159043 | erot = 0.747309167856945 | epot = -15.4062098026203 | etot = -14.6424332453474 -119000 ekin = 0.0171359296532898 | erot = 0.729932564575393 | epot = -15.3895017395657 | etot = -14.642433245337 -120000 ekin = 0.0207190822430497 | erot = 0.711526526250247 | epot = -15.3746788538305 | etot = -14.6424332453372 -121000 ekin = 0.0269649552319816 | erot = 0.692336677373422 | epot = -15.3617348779522 | etot = -14.6424332453468 -122000 ekin = 0.0354839220297736 | erot = 0.672599570214091 | epot = -15.3505167376079 | etot = -14.642433245364 -123000 ekin = 0.0457738626451366 | erot = 0.652544850165416 | epot = -15.3407519581971 | etot = -14.6424332453865 -124000 ekin = 0.0572521324296466 | erot = 0.632399068066114 | epot = -15.3320844459074 | etot = -14.6424332454117 -125000 ekin = 0.0692913736002564 | erot = 0.612390156186006 | epot = -15.324114775223 | etot = -14.6424332454368 -126000 ekin = 0.0812564128172846 | erot = 0.592751635109578 | epot = -15.3164412933862 | etot = -14.6424332454593 -127000 ekin = 0.0925398817823717 | erot = 0.573725774407888 | epot = -15.3086989016675 | etot = -14.6424332454772 -128000 ekin = 0.102594692018529 | erot = 0.55556513894369 | epot = -15.3005930764509 | etot = -14.6424332454887 -129000 ekin = 0.110961953873462 | erot = 0.538532171478003 | epot = -15.291927370844 | etot = -14.6424332454925 -130000 ekin = 0.117293279472125 | erot = 0.52289666445339 | epot = -15.2826231894136 | etot = -14.642433245488 -131000 ekin = 0.121366644774014 | erot = 0.508931150171021 | epot = -15.2727310404203 | etot = -14.6424332454752 -132000 ekin = 0.123095155538848 | erot = 0.49690439090507 | epot = -15.2624327918984 | etot = -14.6424332454545 -133000 ekin = 0.122528239670491 | erot = 0.487073282996463 | epot = -15.2520347680938 | etot = -14.6424332454268 -134000 ekin = 0.119845042600695 | erot = 0.47967360116923 | epot = -15.2419518891638 | etot = -14.6424332453939 -135000 ekin = 0.115340171966309 | erot = 0.474910093714588 | epot = -15.2326835110385 | etot = -14.6424332453576 -136000 ekin = 0.10940241928465 | erot = 0.472946484072521 | epot = -15.2247821486777 | etot = -14.6424332453205 -137000 ekin = 0.102487634021818 | erot = 0.473895929917005 | epot = -15.2188168092237 | etot = -14.6424332452849 -138000 ekin = 0.0950874634047233 | erot = 0.477812435582745 | epot = -15.2153331442409 | etot = -14.6424332452534 -139000 ekin = 0.0876961121512815 | erot = 0.484683617748011 | epot = -15.2148129751279 | etot = -14.6424332452286 -140000 ekin = 0.0807775418431626 | erot = 0.494425108537478 | epot = -15.2176358955931 | etot = -14.6424332452125 -141000 ekin = 0.0747355681577817 | erot = 0.50687677080795 | epot = -15.2240455841725 | etot = -14.6424332452068 -142000 ekin = 0.0698891098450116 | erot = 0.521800821238808 | epot = -15.2341231762965 | etot = -14.6424332452127 -143000 ekin = 0.0664544171866063 | erot = 0.538881922424094 | epot = -15.2477695848413 | etot = -14.6424332452306 -144000 ekin = 0.0645355104692083 | erot = 0.557729316020225 | epot = -15.2646980717496 | etot = -14.6424332452602 -145000 ekin = 0.0641233595162911 | erot = 0.577881111412627 | epot = -15.2844377162297 | etot = -14.6424332453008 -146000 ekin = 0.0651036077515188 | erot = 0.598810893851628 | epot = -15.3063477469538 | etot = -14.6424332453507 -147000 ekin = 0.0672719578973601 | erot = 0.619936843681753 | epot = -15.3296420469868 | etot = -14.6424332454077 -148000 ekin = 0.0703557492692045 | erot = 0.640633538190902 | epot = -15.3534225329294 | etot = -14.6424332454693 -149000 ekin = 0.0740398128642427 | erot = 0.660246523237691 | epot = -15.3767195816347 | etot = -14.6424332455328 -150000 ekin = 0.0779944201058678 | erot = 0.678109590376156 | epot = -15.398537256077 | etot = -14.642433245595 -151000 ekin = 0.0819030604172323 | erot = 0.693564488648094 | epot = -15.4179007947185 | etot = -14.6424332456531 -152000 ekin = 0.0854878938552624 | erot = 0.705982563003889 | epot = -15.4339037025634 | etot = -14.6424332457043 -153000 ekin = 0.0885310147328532 | erot = 0.714787575382088 | epot = -15.4457518358609 | etot = -14.6424332457459 -154000 ekin = 0.0908901012887555 | erot = 0.719478762727528 | epot = -15.4528021097924 | etot = -14.6424332457761 -155000 ekin = 0.092507570371455 | erot = 0.719653046097721 | epot = -15.4545938622626 | etot = -14.6424332457934 -156000 ekin = 0.0934129479728847 | erot = 0.715025243753982 | epot = -15.4508714375239 | etot = -14.642433245797 -157000 ekin = 0.0937187435779626 | erot = 0.705445163946324 | epot = -15.4415971533109 | etot = -14.6424332457866 -158000 ekin = 0.0936106185393401 | erot = 0.690910554325706 | epot = -15.4269544186278 | etot = -14.6424332457627 -159000 ekin = 0.0933330174010987 | erot = 0.671575051659785 | epot = -15.4073413147871 | etot = -14.6424332457262 -160000 ekin = 0.0931716565242322 | erot = 0.647750492120645 | epot = -15.3833553943234 | etot = -14.6424332456785 -161000 ekin = 0.0934343296231438 | erot = 0.619903194016586 | epot = -15.3557707692612 | etot = -14.6424332456215 -162000 ekin = 0.0944314104804186 | erot = 0.588644098979611 | epot = -15.3255087550173 | etot = -14.6424332455572 -163000 ekin = 0.0964572425739502 | erot = 0.55471294345392 | epot = -15.2936034315161 | etot = -14.6424332454882 -164000 ekin = 0.0997733472806136 | erot = 0.518956918561936 | epot = -15.2611635112594 | etot = -14.6424332454169 -165000 ekin = 0.104594102019911 | erot = 0.482304549422426 | epot = -15.2293318967882 | etot = -14.6424332453459 -166000 ekin = 0.11107527651625 | erot = 0.445735768512381 | epot = -15.1992442903065 | etot = -14.6424332452778 -167000 ekin = 0.11930559751358 | erot = 0.410249354728318 | epot = -15.1719881974571 | etot = -14.6424332452152 -168000 ekin = 0.129301354725086 | erot = 0.37682904617874 | epot = -15.1485636460642 | etot = -14.6424332451604 -169000 ekin = 0.14100396578975 | erot = 0.346409702527097 | epot = -15.1298469134321 | etot = -14.6424332451152 -170000 ekin = 0.154280377439942 | erot = 0.319844892417961 | epot = -15.1165585149394 | etot = -14.6424332450815 -171000 ekin = 0.168926178621544 | erot = 0.297877221606916 | epot = -15.109236645289 | etot = -14.6424332450606 -172000 ekin = 0.184671319364511 | erot = 0.281112611137243 | epot = -15.108217175555 | etot = -14.6424332450532 -173000 ekin = 0.201188345437118 | erot = 0.269999595570268 | epot = -15.1136211860672 | etot = -14.6424332450598 -174000 ekin = 0.218103052207035 | erot = 0.264814547402982 | epot = -15.12535084469 | etot = -14.6424332450799 -175000 ekin = 0.235007413035623 | erot = 0.265653545950115 | epot = -15.1430942040986 | etot = -14.6424332451129 -176000 ekin = 0.251474534267915 | erot = 0.272431389432266 | epot = -15.1663391688573 | etot = -14.6424332451571 -177000 ekin = 0.267075225143436 | erot = 0.284887984978803 | epot = -15.1943964553329 | etot = -14.6424332452107 -178000 ekin = 0.281395553895287 | erot = 0.302602030915412 | epot = -15.2264308300819 | etot = -14.6424332452712 -179000 ekin = 0.294054514411866 | erot = 0.325011526057904 | epot = -15.2614992858055 | etot = -14.6424332453358 -180000 ekin = 0.304720692896942 | erot = 0.351440214935852 | epot = -15.2985941532343 | etot = -14.6424332454015 -181000 ekin = 0.313126658918426 | erot = 0.381128639602688 | epot = -15.3366885439866 | etot = -14.6424332454655 -182000 ekin = 0.319079775823621 | erot = 0.413268071114152 | epot = -15.374781092463 | etot = -14.6424332455252 -183000 ekin = 0.322468290005762 | erot = 0.447035301736728 | epot = -15.4119368373208 | etot = -14.6424332455783 -184000 ekin = 0.323261947554671 | erot = 0.48162615508044 | epot = -15.4473213482583 | etot = -14.6424332456231 -185000 ekin = 0.321506983530827 | erot = 0.516285658867815 | epot = -15.4802258880574 | etot = -14.6424332456588 -186000 ekin = 0.317316057633682 | erot = 0.550333132629112 | epot = -15.5100824359478 | etot = -14.642433245685 -187000 ekin = 0.310854440590084 | erot = 0.583180936761968 | epot = -15.5364686230541 | etot = -14.642433245702 -188000 ekin = 0.302324329763947 | erot = 0.614346238385429 | epot = -15.55910381386 | etot = -14.6424332457106 -189000 ekin = 0.291949445197116 | erot = 0.64345577901281 | epot = -15.5778384699217 | etot = -14.6424332457118 -190000 ekin = 0.279961942768254 | erot = 0.67024418570442 | epot = -15.5926393741794 | etot = -14.6424332457067 -191000 ekin = 0.266593185653664 | erot = 0.694546781233348 | epot = -15.6035732125832 | etot = -14.6424332456962 -192000 ekin = 0.252069141623363 | erot = 0.716288088786984 | epot = -15.6107904760917 | etot = -14.6424332456814 -193000 ekin = 0.236610293254145 | erot = 0.735467302242536 | epot = -15.6145108411597 | etot = -14.642433245663 -194000 ekin = 0.22043514940511 | erot = 0.75214194302714 | epot = -15.615010338074 | etot = -14.6424332456418 -195000 ekin = 0.20376588009334 | erot = 0.76641079902996 | epot = -15.6126099247417 | etot = -14.6424332456184 -196000 ekin = 0.186834339037366 | erot = 0.778397083250806 | epot = -15.6076646678817 | etot = -14.6424332455935 -197000 ekin = 0.169886782294183 | erot = 0.788232586070618 | epot = -15.6005526139326 | etot = -14.6424332455678 -198000 ekin = 0.153185871077985 | erot = 0.796043434538987 | epot = -15.5916625511591 | etot = -14.6424332455421 -199000 ekin = 0.137008972987403 | erot = 0.801937915798979 | epot = -15.581380134304 | etot = -14.6424332455176 -200000 ekin = 0.121642272364804 | erot = 0.805996673261661 | epot = -15.5700721911217 | etot = -14.6424332454953 -201000 ekin = 0.107370722656483 | erot = 0.808265456806726 | epot = -15.5580694249396 | etot = -14.6424332454764 -202000 ekin = 0.0944644042392164 | erot = 0.808750524310001 | epot = -15.5456481740113 | etot = -14.6424332454621 -203000 ekin = 0.0831623790893979 | erot = 0.807416772443554 | epot = -15.5330123969865 | etot = -14.6424332454535 -204000 ekin = 0.0736556272335549 | erot = 0.80418872541979 | epot = -15.5202775981049 | etot = -14.6424332454516 -205000 ekin = 0.0660710401675949 | erot = 0.79895460735586 | epot = -15.50745889298 | etot = -14.6424332454565 -206000 ekin = 0.0604586317681684 | erot = 0.791573809424189 | epot = -15.4944656866607 | etot = -14.6424332454683 -207000 ekin = 0.0567840026883034 | erot = 0.781888054798422 | epot = -15.4811053029728 | etot = -14.642433245486 -208000 ekin = 0.0549275971601569 | erot = 0.769736381379661 | epot = -15.4670972240478 | etot = -14.642433245508 -209000 ekin = 0.054691444753805 | erot = 0.754973659533912 | epot = -15.4520983498196 | etot = -14.6424332455319 -210000 ekin = 0.055813012677523 | erot = 0.737491764374765 | epot = -15.4357380226072 | etot = -14.6424332455549 -211000 ekin = 0.0579847210238433 | erot = 0.717241838880031 | epot = -15.417659805478 | etot = -14.6424332455742 -212000 ekin = 0.0608768356205362 | erot = 0.694255492639193 | epot = -15.3975655738466 | etot = -14.6424332455869 -213000 ekin = 0.06416104270831 | erot = 0.668662476163316 | epot = -15.3752567644624 | etot = -14.6424332455907 -214000 ekin = 0.0675321043587428 | erot = 0.64070249551798 | epot = -15.3506678454611 | etot = -14.6424332455844 -215000 ekin = 0.070725533636788 | erot = 0.610729417267909 | epot = -15.3238881964721 | etot = -14.6424332455674 -216000 ekin = 0.0735300437834057 | erot = 0.579207054837054 | epot = -15.2951703441606 | etot = -14.6424332455401 -217000 ekin = 0.0757943994895767 | erot = 0.546696813208958 | epot = -15.2649244582023 | etot = -14.6424332455037 -218000 ekin = 0.0774290394184473 | erot = 0.513838451215592 | epot = -15.2337007360942 | etot = -14.6424332454601 -219000 ekin = 0.0784033323161932 | erot = 0.481325894960063 | epot = -15.2021624726878 | etot = -14.6424332454116 -220000 ekin = 0.0787395495628362 | erot = 0.449880299616975 | epot = -15.1710530945401 | etot = -14.6424332453603 -221000 ekin = 0.0785046319692606 | erot = 0.420222425154575 | epot = -15.1411603024325 | etot = -14.6424332453087 -222000 ekin = 0.0778006814288784 | erot = 0.393045972165179 | epot = -15.1132798988531 | etot = -14.642433245259 -223000 ekin = 0.0767549035403029 | erot = 0.368992968905302 | epot = -15.0881811176588 | etot = -14.6424332452132 -224000 ekin = 0.0755095293719489 | erot = 0.348631757026569 | epot = -15.0665745315716 | etot = -14.6424332451731 -225000 ekin = 0.0742120885680923 | erot = 0.332437700423116 | epot = -15.0490830341315 | etot = -14.6424332451403 -226000 ekin = 0.0730063028703669 | erot = 0.320776497496383 | epot = -15.0362160454828 | etot = -14.6424332451161 -227000 ekin = 0.072023814088989 | erot = 0.313889923623787 | epot = -15.0283469828147 | etot = -14.642433245102 -228000 ekin = 0.0713769419944175 | erot = 0.31188394524302 | epot = -15.025694132336 | etot = -14.6424332450985 -229000 ekin = 0.0711526728859894 | erot = 0.314719386436074 | epot = -15.0283053044287 | etot = -14.6424332451066 -230000 ekin = 0.0714080974064438 | erot = 0.322205638587393 | epot = -15.0360469811206 | etot = -14.6424332451268 -231000 ekin = 0.0721675361185073 | erot = 0.333998222200335 | epot = -15.0485990034776 | etot = -14.6424332451588 -232000 ekin = 0.073421602289788 | erot = 0.349601270465542 | epot = -15.0654561179573 | etot = -14.6424332452019 -233000 ekin = 0.0751284397495051 | erot = 0.368376135876568 | epot = -15.0859378208814 | etot = -14.6424332452553 -234000 ekin = 0.0772173235430231 | erot = 0.389557254435346 | epot = -15.1092078232955 | etot = -14.6424332453172 -235000 ekin = 0.0795947059788063 | erot = 0.412276079792834 | epot = -15.1343040311561 | etot = -14.6424332453845 -236000 ekin = 0.0821526186131156 | erot = 0.435593295650787 | epot = -15.1601791597182 | etot = -14.6424332454543 -237000 ekin = 0.084779101422344 | erot = 0.458538653868273 | epot = -15.1857510008135 | etot = -14.6424332455229 -238000 ekin = 0.0873700423841441 | erot = 0.480156759890549 | epot = -15.2099600478608 | etot = -14.6424332455861 -239000 ekin = 0.0898415153120331 | erot = 0.499556095556538 | epot = -15.2318308565087 | etot = -14.6424332456401 -240000 ekin = 0.0921414623518645 | erot = 0.515957735404849 | epot = -15.2505324434381 | etot = -14.6424332456814 -241000 ekin = 0.0942594490127862 | erot = 0.528739776890127 | epot = -15.2654324716098 | etot = -14.6424332457069 -242000 ekin = 0.0962332805866192 | erot = 0.537473606139427 | epot = -15.276140132441 | etot = -14.6424332457149 -243000 ekin = 0.0981515319325858 | erot = 0.541948785982857 | epot = -15.2825335636204 | etot = -14.642433245705 -244000 ekin = 0.100151482350114 | erot = 0.542184479376275 | epot = -15.2847692074041 | etot = -14.6424332456777 -245000 ekin = 0.102412491094951 | erot = 0.538426702319034 | epot = -15.2832724390489 | etot = -14.642433245635 -246000 ekin = 0.105145395544293 | erot = 0.531132085866979 | epot = -15.2787107269906 | etot = -14.6424332455793 -247000 ekin = 0.108578961411821 | erot = 0.52093999420686 | epot = -15.271952201133 | etot = -14.6424332455143 -248000 ekin = 0.112944688754725 | erot = 0.50863565229471 | epot = -15.2640135864931 | etot = -14.6424332454436 -249000 ekin = 0.118461348905719 | erot = 0.495107336752391 | epot = -15.2560019310293 | etot = -14.6424332453712 -250000 ekin = 0.125320510714173 | erot = 0.481300713195434 | epot = -15.2490544692103 | etot = -14.6424332453007 -251000 ekin = 0.133674056956427 | erot = 0.468173145421896 | epot = -15.2442804476139 | etot = -14.6424332452356 -252000 ekin = 0.143624355874461 | erot = 0.456650355971834 | epot = -15.2427079570251 | etot = -14.6424332451788 -253000 ekin = 0.155217400156353 | erot = 0.447587277163379 | epot = -15.2452379224523 | etot = -14.6424332451326 -254000 ekin = 0.168438906846637 | erot = 0.441734376015244 | epot = -15.2526065279605 | etot = -14.6424332450987 -255000 ekin = 0.183213121646734 | erot = 0.439710227351439 | epot = -15.2653565940763 | etot = -14.6424332450781 -256000 ekin = 0.199403908834921 | erot = 0.441980689731424 | epot = -15.283817843638 | etot = -14.6424332450717 -257000 ekin = 0.216817638464824 | erot = 0.448844730303074 | epot = -15.3080956138475 | etot = -14.6424332450796 -258000 ekin = 0.235207399038843 | erot = 0.460426746273175 | epot = -15.3380673904137 | etot = -14.6424332451017 -259000 ekin = 0.254278151369354 | erot = 0.476675120646266 | epot = -15.3733865171527 | etot = -14.6424332451371 -260000 ekin = 0.273692576680278 | erot = 0.497366691704049 | epot = -15.4134925135692 | etot = -14.6424332451849 -261000 ekin = 0.293077534076593 | erot = 0.522116767902341 | epot = -15.4576275472227 | etot = -14.6424332452438 -262000 ekin = 0.312031202024041 | erot = 0.550394247117889 | epot = -15.5048586944538 | etot = -14.6424332453119 -263000 ekin = 0.330131107619666 | erot = 0.58154128199589 | epot = -15.5541056350029 | etot = -14.6424332453873 -264000 ekin = 0.346943319973835 | erot = 0.614796773442864 | epot = -15.6041733388843 | etot = -14.6424332454676 -265000 ekin = 0.36203307825833 | erot = 0.649322794992431 | epot = -15.6537891188012 | etot = -14.6424332455505 -266000 ekin = 0.374977027500473 | erot = 0.684232889055386 | epot = -15.7016431621889 | etot = -14.6424332456331 -267000 ekin = 0.385377045185273 | erot = 0.718621072058621 | epot = -15.7464313629566 | etot = -14.6424332457127 -268000 ekin = 0.392875374680177 | erot = 0.751590369461549 | epot = -15.7868989899282 | etot = -14.6424332457865 -269000 ekin = 0.397170471139152 | erot = 0.782279784272065 | epot = -15.8218835012632 | etot = -14.6424332458519 -270000 ekin = 0.398032662028036 | erot = 0.809888771673587 | epot = -15.8503546796086 | etot = -14.642433245907 -271000 ekin = 0.395318487598681 | erot = 0.833698516709737 | epot = -15.8714502502579 | etot = -14.6424332459495 -272000 ekin = 0.388982474352113 | erot = 0.853089551908481 | epot = -15.8845052722386 | etot = -14.642433245978 -273000 ekin = 0.379085147931406 | erot = 0.867555470405084 | epot = -15.8890738643282 | etot = -14.6424332459917 -274000 ekin = 0.36579632219322 | erot = 0.876712662629334 | epot = -15.8849422308128 | etot = -14.6424332459903 -275000 ekin = 0.349393082921511 | erot = 0.880306121913819 | epot = -15.8721324508092 | etot = -14.6424332459739 -276000 ekin = 0.330252358905648 | erot = 0.878211432148985 | epot = -15.8508970369982 | etot = -14.6424332459435 -277000 ekin = 0.308838461220188 | erot = 0.870433084876957 | epot = -15.8217047919976 | etot = -14.6424332459005 -278000 ekin = 0.285686394604086 | erot = 0.857099294885159 | epot = -15.7852189353358 | etot = -14.6424332458466 -279000 ekin = 0.261382042766412 | erot = 0.838453513181032 | epot = -15.7422688017312 | etot = -14.6424332457837 -280000 ekin = 0.23654047332595 | erot = 0.814842890587961 | epot = -15.6938166096284 | etot = -14.6424332457145 -281000 ekin = 0.211783602608016 | erot = 0.78670403285839 | epot = -15.6409208811076 | etot = -14.6424332456411 -282000 ekin = 0.187718337271894 | erot = 0.754546508157669 | epot = -15.5846980909958 | etot = -14.6424332455662 -283000 ekin = 0.164916115090795 | erot = 0.718934708845181 | epot = -15.5262840694281 | etot = -14.6424332454921 -284000 ekin = 0.143894549221715 | erot = 0.680468811939352 | epot = -15.4667966065823 | etot = -14.6424332454213 -285000 ekin = 0.125101678372295 | erot = 0.639765701847641 | epot = -15.4073006255757 | etot = -14.6424332453557 -286000 ekin = 0.108903164107394 | erot = 0.597440790010453 | epot = -15.3487771994148 | etot = -14.6424332452969 -287000 ekin = 0.0955726645551815 | erot = 0.554091668604978 | epot = -15.2920975784066 | etot = -14.6424332452464 -288000 ekin = 0.0852855448006968 | erot = 0.510284456822097 | epot = -15.2380032468277 | etot = -14.6424332452049 -289000 ekin = 0.07811604131029 | erot = 0.466543535623142 | epot = -15.1870928221065 | etot = -14.6424332451731 -290000 ekin = 0.0740379578618433 | erot = 0.423345127589082 | epot = -15.1398163306018 | etot = -14.6424332451509 -291000 ekin = 0.072928910063375 | erot = 0.381114879437431 | epot = -15.0964770346385 | etot = -14.6424332451377 -292000 ekin = 0.0745780357927571 | erot = 0.340229271737873 | epot = -15.0572405526631 | etot = -14.6424332451325 -293000 ekin = 0.0786969407539254 | erot = 0.301020346548472 | epot = -15.0221505324365 | etot = -14.6424332451341 -294000 ekin = 0.0849334564702411 | erot = 0.263782947588667 | epot = -14.9911496491996 | etot = -14.6424332451407 -295000 ekin = 0.0928875723607584 | erot = 0.228783448806939 | epot = -14.9641042663184 | etot = -14.6424332451507 -296000 ekin = 0.102128697507195 | erot = 0.19626884038738 | epot = -14.9408307830571 | etot = -14.6424332451625 -297000 ekin = 0.112213252496717 | erot = 0.166475068218863 | epot = -14.9211215658901 | etot = -14.6424332451745 -298000 ekin = 0.122701527066801 | erot = 0.139633685446912 | epot = -14.9047684576991 | etot = -14.6424332451854 -299000 ekin = 0.13317279291057 | erot = 0.115976150690173 | epot = -14.8915821887951 | etot = -14.6424332451943 -300000 ekin = 0.143237839707087 | erot = 0.0957354521215326 | epot = -14.8814065370293 | etot = -14.6424332452007 -301000 ekin = 0.152548387988438 | erot = 0.0791450908732747 | epot = -14.8741267240661 | etot = -14.6424332452044 -302000 ekin = 0.160803184299453 | erot = 0.0664357608561943 | epot = -14.8696721903613 | etot = -14.6424332452057 -303000 ekin = 0.167750948486611 | erot = 0.0578302677257495 | epot = -14.868014461417 | etot = -14.6424332452046 -304000 ekin = 0.173190665587053 | erot = 0.0535373136372916 | epot = -14.8691612244265 | etot = -14.6424332452022 -305000 ekin = 0.176969952948865 | erot = 0.0537447402909072 | epot = -14.8731479384385 | etot = -14.6424332451988 -306000 ekin = 0.178982363290529 | erot = 0.0586126977876584 | epot = -14.8800283062732 | etot = -14.642433245195 -307000 ekin = 0.179164502944002 | erot = 0.0682670321056827 | epot = -14.8898647802413 | etot = -14.6424332451916 -308000 ekin = 0.177493763288021 | erot = 0.0827930029186529 | epot = -14.9027200113955 | etot = -14.6424332451889 -309000 ekin = 0.173987301150961 | erot = 0.102229291870645 | epot = -14.9186498382089 | etot = -14.6424332451873 -310000 ekin = 0.168702678647172 | erot = 0.126562162216051 | epot = -14.9376980860502 | etot = -14.642433245187 -311000 ekin = 0.16174029700891 | erot = 0.155719593406526 | epot = -14.9598931356034 | etot = -14.642433245188 -312000 ekin = 0.15324744012492 | erot = 0.189565237977728 | epot = -14.985245923293 | etot = -14.6424332451904 -313000 ekin = 0.14342338999696 | erot = 0.227892126760383 | epot = -15.0137487619518 | etot = -14.6424332451944 -314000 ekin = 0.132524706018464 | erot = 0.270416174780403 | epot = -15.0453741259986 | etot = -14.6424332451998 -315000 ekin = 0.120869409552541 | erot = 0.31676970828902 | epot = -15.0800723630488 | etot = -14.6424332452072 -316000 ekin = 0.108838546104728 | erot = 0.366495437994318 | epot = -15.1177672293161 | etot = -14.642433245217 -317000 ekin = 0.0968734934277246 | erot = 0.419041536809129 | epot = -15.1583482754668 | etot = -14.6424332452299 -318000 ekin = 0.0854675378549793 | erot = 0.47375872576408 | epot = -15.2016595088657 | etot = -14.6424332452467 -319000 ekin = 0.0751507271451901 | erot = 0.529900497448216 | epot = -15.247484469862 | etot = -14.6424332452686 -320000 ekin = 0.0664678443364345 | erot = 0.586627760739854 | epot = -15.2955288503729 | etot = -14.6424332452966 -321000 ekin = 0.0599504590563252 | erot = 0.643019202691537 | epot = -15.3454029070798 | etot = -14.6424332453319 -322000 ekin = 0.0560852142800011 | erot = 0.698088453267024 | epot = -15.3966069129217 | etot = -14.6424332453747 -323000 ekin = 0.0552815181248971 | erot = 0.750808639916102 | epot = -15.4485234034659 | etot = -14.6424332454249 -324000 ekin = 0.057842325520568 | erot = 0.800144112657426 | epot = -15.5004196836595 | etot = -14.6424332454815 -325000 ekin = 0.0639414864634492 | erot = 0.845088070114938 | epot = -15.5514628021208 | etot = -14.6424332455424 -326000 ekin = 0.0736101694210054 | erot = 0.884703689967212 | epot = -15.6007471049934 | etot = -14.6424332456052 -327000 ekin = 0.0867333560896964 | erot = 0.91816541981297 | epot = -15.6473320215697 | etot = -14.642433245667 -328000 ekin = 0.103055779603987 | erot = 0.944796600223873 | epot = -15.6902856255527 | etot = -14.6424332457249 -329000 ekin = 0.12219544617078 | erot = 0.964099781594463 | epot = -15.7287284735416 | etot = -14.6424332457764 -330000 ekin = 0.143662406710238 | erot = 0.975776996237359 | epot = -15.7618726487672 | etot = -14.6424332458196 -331000 ekin = 0.166880785133575 | erot = 0.979738667517989 | epot = -15.7890526985047 | etot = -14.6424332458532 -332000 ekin = 0.191212923969923 | erot = 0.976101405902871 | epot = -15.8097475757491 | etot = -14.6424332458763 -333000 ekin = 0.215985355319577 | erot = 0.965176233539036 | epot = -15.8235948347474 | etot = -14.6424332458887 -334000 ekin = 0.240516656831147 | erot = 0.947449485112495 | epot = -15.8303993878336 | etot = -14.64243324589 -335000 ekin = 0.264146896086235 | erot = 0.923558676868035 | epot = -15.8301388188342 | etot = -14.6424332458799 -336000 ekin = 0.286267467754231 | erot = 0.894265184760612 | epot = -15.8229658983734 | etot = -14.6424332458586 -337000 ekin = 0.306349134750088 | erot = 0.860424939336672 | epot = -15.809207319913 | etot = -14.6424332458262 -338000 ekin = 0.323965497674696 | erot = 0.822957838322753 | epot = -15.7893565817813 | etot = -14.6424332457838 -339000 ekin = 0.338809250788985 | erot = 0.782816380150479 | epot = -15.7640588766724 | etot = -14.6424332457329 -340000 ekin = 0.35069944423374 | erot = 0.740954141303117 | epot = -15.7340868312125 | etot = -14.6424332456757 -341000 ekin = 0.359579293536495 | erot = 0.698295027831847 | epot = -15.700307566983 | etot = -14.6424332456147 -342000 ekin = 0.365505462154926 | erot = 0.655704542034982 | epot = -15.6636432497426 | etot = -14.6424332455527 -343000 ekin = 0.368630832661383 | erot = 0.613964463465552 | epot = -15.6250285416195 | etot = -14.6424332454926 -344000 ekin = 0.369183369589215 | erot = 0.573752273080787 | epot = -15.5853688881069 | etot = -14.6424332454369 -345000 ekin = 0.367443732824289 | erot = 0.535626361233146 | epot = -15.5455033394448 | etot = -14.6424332453874 -346000 ekin = 0.36372393313177 | erot = 0.500017626276193 | epot = -15.5061748047535 | etot = -14.6424332453455 -347000 ekin = 0.358348705277679 | erot = 0.467227585427262 | epot = -15.4680095360169 | etot = -14.642433245312 -348000 ekin = 0.351640582954838 | erot = 0.437432666908102 | epot = -15.4315064951499 | etot = -14.642433245287 -349000 ekin = 0.343909024694815 | erot = 0.410693986169929 | epot = -15.3970362561344 | etot = -14.6424332452696 -350000 ekin = 0.335443435968793 | erot = 0.386971649880727 | epot = -15.3648483311092 | etot = -14.6424332452597 -351000 ekin = 0.326509584093778 | erot = 0.366142474251511 | epot = -15.3350853036005 | etot = -14.6424332452552 -352000 ekin = 0.317348699022207 | erot = 0.34801993040111 | epot = -15.3078018746784 | etot = -14.6424332452551 -353000 ekin = 0.30817846664876 | erot = 0.332375117501944 | epot = -15.2829868294085 | etot = -14.6424332452578 -354000 ekin = 0.299195119854399 | erot = 0.318957598139001 | epot = -15.2605859632553 | etot = -14.6424332452619 -355000 ekin = 0.290575888248862 | erot = 0.307515001370356 | epot = -15.2405241348854 | etot = -14.6424332452662 -356000 ekin = 0.282481160312497 | erot = 0.29781040621721 | epot = -15.2227248117992 | etot = -14.6424332452695 -357000 ekin = 0.275055828993789 | erot = 0.289636664277857 | epot = -15.2071257385429 | etot = -14.6424332452713 -358000 ekin = 0.26842942725494 | erot = 0.282827006912222 | epot = -15.1936896794383 | etot = -14.6424332452711 -359000 ekin = 0.262714810201762 | erot = 0.277261507858003 | epot = -15.1824095633288 | etot = -14.642433245269 -360000 ekin = 0.258005302569436 | erot = 0.272869227748658 | epot = -15.1733077755836 | etot = -14.6424332452655 -361000 ekin = 0.254370400621781 | erot = 0.269626137802017 | epot = -15.1664297836851 | etot = -14.6424332452613 -362000 ekin = 0.251850290178651 | erot = 0.267549186087959 | epot = -15.1618327215239 | etot = -14.6424332452573 -363000 ekin = 0.250449609862751 | erot = 0.266687109597485 | epot = -15.159569964715 | etot = -14.6424332452548 -364000 ekin = 0.250131041863336 | erot = 0.267108788857729 | epot = -15.1596730759762 | etot = -14.6424332452551 -365000 ekin = 0.250809442162066 | erot = 0.268890073928026 | epot = -15.1621327613494 | etot = -14.6424332452593 -366000 ekin = 0.25234731876335 | erot = 0.272100073006091 | epot = -15.1668806370379 | etot = -14.6424332452684 -367000 ekin = 0.254552520178511 | erot = 0.276787886819413 | epot = -15.1737736522811 | etot = -14.6424332452832 -368000 ekin = 0.257178996153298 | erot = 0.282970699523766 | epot = -15.1825829409812 | etot = -14.6424332453042 -369000 ekin = 0.259931424908708 | erot = 0.29062401114344 | epot = -15.1929886813832 | etot = -14.642433245331 -370000 ekin = 0.262474349326632 | erot = 0.299674631814998 | epot = -15.2045822265049 | etot = -14.6424332453633 -371000 ekin = 0.264446209428301 | erot = 0.309996869297344 | epot = -15.2168763241253 | etot = -14.6424332453996 -372000 ekin = 0.265478281861433 | erot = 0.321412142686654 | epot = -15.2293236699864 | etot = -14.6424332454383 -373000 ekin = 0.265218028290041 | erot = 0.333692059448718 | epot = -15.2413433332161 | etot = -14.6424332454774 -374000 ekin = 0.26335572124772 | erot = 0.346564809671271 | epot = -15.2523537764331 | etot = -14.6424332455141 -375000 ekin = 0.259652497500777 | erot = 0.359724567998165 | epot = -15.2618103110451 | etot = -14.6424332455462 -376000 ekin = 0.253967268934319 | erot = 0.372843454384699 | epot = -15.2692439688902 | etot = -14.6424332455711 -377000 ekin = 0.246279333497663 | erot = 0.385585491299193 | epot = -15.2742980703837 | etot = -14.6424332455868 -378000 ekin = 0.236703249874173 | erot = 0.397621906702965 | epot = -15.2767584021691 | etot = -14.642433245592 -379000 ekin = 0.22549275694072 | erot = 0.408647066936832 | epot = -15.2765730694637 | etot = -14.6424332455862 -380000 ekin = 0.213031377534934 | erot = 0.418394279001949 | epot = -15.2738589021069 | etot = -14.64243324557 -381000 ekin = 0.19980887731166 | erot = 0.426650676217107 | epot = -15.2688927990735 | etot = -14.6424332455448 -382000 ekin = 0.186384809014969 | erot = 0.433270396060972 | epot = -15.2620884505889 | etot = -14.642433245513 -383000 ekin = 0.173342616140343 | erot = 0.4381852790555 | epot = -15.2539611406731 | etot = -14.6424332454773 -384000 ekin = 0.161239700828087 | erot = 0.441412371407271 | epot = -15.2450853176757 | etot = -14.6424332454403 -385000 ekin = 0.15055995464474 | erot = 0.443057612556821 | epot = -15.2360508126064 | etot = -14.6424332454049 -386000 ekin = 0.141675129696877 | erot = 0.443315241526503 | epot = -15.2274236165962 | etot = -14.6424332453728 -387000 ekin = 0.134820015696259 | erot = 0.442462667351556 | epot = -15.2197159283931 | etot = -14.6424332453452 -388000 ekin = 0.130083976412379 | erot = 0.44085081351593 | epot = -15.2133680352507 | etot = -14.6424332453224 -389000 ekin = 0.12741857023722 | erot = 0.43889024628032 | epot = -15.2087420618216 | etot = -14.6424332453041 -390000 ekin = 0.126658423092956 | erot = 0.43703370208669 | epot = -15.2061253704692 | etot = -14.6424332452895 -391000 ekin = 0.127550804261056 | erot = 0.435755902066133 | epot = -15.2057399516053 | etot = -14.6424332452781 -392000 ekin = 0.129788752936039 | erot = 0.435531744058152 | epot = -15.2077537422634 | etot = -14.6424332452692 -393000 ekin = 0.133043055316541 | erot = 0.43681406507717 | epot = -15.2122903656559 | etot = -14.6424332452622 -394000 ekin = 0.136989561466299 | erot = 0.440012156509965 | epot = -15.2194349632336 | etot = -14.6424332452574 -395000 ekin = 0.141329833042564 | erot = 0.445472096884898 | epot = -15.2292351751821 | etot = -14.6424332452547 -396000 ekin = 0.145804542777373 | erot = 0.45345976764831 | epot = -15.2416975556805 | etot = -14.6424332452548 -397000 ekin = 0.150200153188676 | erot = 0.464147173461378 | epot = -15.2567805719085 | etot = -14.6424332452585 -398000 ekin = 0.154350089766152 | erot = 0.477602441558481 | epot = -15.2743857765906 | etot = -14.642433245266 -399000 ekin = 0.158131920622366 | erot = 0.493783661155649 | epot = -15.2943488270562 | etot = -14.6424332452782 -400000 ekin = 0.161462056173796 | erot = 0.512536568006325 | epot = -15.3164318694755 | etot = -14.6424332452953 -401000 ekin = 0.164289301181072 | erot = 0.533595989002473 | epot = -15.3403185355012 | etot = -14.6424332453177 -402000 ekin = 0.166588323050693 | erot = 0.556590928839834 | epot = -15.3656124972355 | etot = -14.642433245345 -403000 ekin = 0.168353810379696 | erot = 0.581053183644485 | epot = -15.3918402394011 | etot = -14.6424332453769 -404000 ekin = 0.169595821301193 | erot = 0.606429376023291 | epot = -15.4184584427372 | etot = -14.6424332454127 -405000 ekin = 0.170336578562018 | erot = 0.63209629254071 | epot = -15.444866116554 | etot = -14.6424332454513 -406000 ekin = 0.170608761978812 | erot = 0.65737934451496 | epot = -15.4704213519851 | etot = -14.6424332454913 -407000 ekin = 0.170455178567329 | erot = 0.681573854094723 | epot = -15.4944622781935 | etot = -14.6424332455315 -408000 ekin = 0.169929554809759 | erot = 0.703968692151394 | epot = -15.5163314925311 | etot = -14.64243324557 -409000 ekin = 0.169098093451394 | erot = 0.723871579521683 | epot = -15.5354029185781 | etot = -14.6424332456051 -410000 ekin = 0.168041369040759 | erot = 0.740635137248624 | epot = -15.5511097519242 | etot = -14.6424332456348 -411000 ekin = 0.166856102809036 | erot = 0.753682569971393 | epot = -15.5629719184382 | etot = -14.6424332456577 -412000 ekin = 0.165656359033239 | erot = 0.762531725093238 | epot = -15.5706213297988 | etot = -14.6424332456724 -413000 ekin = 0.164573741711749 | erot = 0.766816218739624 | epot = -15.5738232061291 | etot = -14.6424332456777 -414000 ekin = 0.163756240957875 | erot = 0.766302377571564 | epot = -15.5724918642026 | etot = -14.6424332456732 -415000 ekin = 0.163365479945837 | erot = 0.76090092022446 | epot = -15.5666996458289 | etot = -14.6424332456586 -416000 ekin = 0.16357224009456 | erot = 0.750672586698944 | epot = -15.556678072428 | etot = -14.6424332456345 -417000 ekin = 0.164550286199954 | erot = 0.7358272978906 | epot = -15.5428108296923 | etot = -14.6424332456018 -418000 ekin = 0.166468663393413 | erot = 0.716716857299939 | epot = -15.5256187662552 | etot = -14.6424332455618 -419000 ekin = 0.169482781127082 | erot = 0.693821649098591 | epot = -15.5057376757421 | etot = -14.6424332455164 -420000 ekin = 0.173724722667737 | erot = 0.66773219168281 | epot = -15.4838901598182 | etot = -14.6424332454677 -421000 ekin = 0.179293310761201 | erot = 0.639126725581016 | epot = -15.4608532817598 | etot = -14.6424332454176 -422000 ekin = 0.18624451452154 | erot = 0.608746211198834 | epot = -15.437423971089 | etot = -14.6424332453687 -423000 ekin = 0.194582798147166 | erot = 0.577368165576623 | epot = -15.4143842090466 | etot = -14.6424332453228 -424000 ekin = 0.204253993032127 | erot = 0.545780680985215 | epot = -15.3924679192995 | etot = -14.6424332452822 -425000 ekin = 0.215140228919709 | erot = 0.514757766830984 | epot = -15.3723312409989 | etot = -14.6424332452482 -426000 ekin = 0.227057395200028 | erot = 0.485036881514174 | epot = -15.354527521936 | etot = -14.6424332452218 -427000 ekin = 0.239755526228602 | erot = 0.457299221560653 | epot = -15.3394879929934 | etot = -14.6424332452042 -428000 ekin = 0.252922416271923 | erot = 0.432153058134052 | epot = -15.3275087196016 | etot = -14.6424332451956 -429000 ekin = 0.266190667181531 | erot = 0.410120192007372 | epot = -15.3187441043849 | etot = -14.642433245196 -430000 ekin = 0.279148248287616 | erot = 0.391625457761957 | epot = -15.3132069512549 | etot = -14.6424332452053 -431000 ekin = 0.291352495295092 | erot = 0.376989149810484 | epot = -15.3107748903279 | etot = -14.6424332452223 -432000 ekin = 0.302347287571197 | erot = 0.366422254466197 | epot = -15.311202787284 | etot = -14.6424332452466 -433000 ekin = 0.311682921771834 | erot = 0.360024429012416 | epot = -15.3141405960599 | etot = -14.6424332452756 -434000 ekin = 0.318937954387398 | erot = 0.357784738270779 | epot = -15.3191559379664 | etot = -14.6424332453082 -435000 ekin = 0.323742037714837 | erot = 0.359585207272863 | epot = -15.3257604903308 | etot = -14.6424332453431 -436000 ekin = 0.325798554031316 | erot = 0.365207245305789 | epot = -15.3334390447156 | etot = -14.6424332453785 -437000 ekin = 0.324905697097303 | erot = 0.374340922349983 | epot = -15.3416798648586 | etot = -14.6424332454113 -438000 ekin = 0.320974589858357 | erot = 0.386596930160468 | epot = -15.3500047654588 | etot = -14.64243324544 -439000 ekin = 0.314043077746361 | erot = 0.401520852185505 | epot = -15.3579971753956 | etot = -14.6424332454637 -440000 ekin = 0.304283988020539 | erot = 0.41860913221399 | epot = -15.3653263657148 | etot = -14.6424332454802 -441000 ekin = 0.292006859111611 | erot = 0.437325916193047 | epot = -15.3717660207934 | etot = -14.6424332454888 -442000 ekin = 0.277652365815072 | erot = 0.457119792518877 | epot = -15.3772054038232 | etot = -14.6424332454893 -443000 ekin = 0.261778853590747 | erot = 0.477439412175799 | epot = -15.3816515112488 | etot = -14.6424332454822 -444000 ekin = 0.245040553434245 | erot = 0.497747053376455 | epot = -15.3852208522799 | etot = -14.6424332454692 -445000 ekin = 0.22815726042029 | erot = 0.517529408202492 | epot = -15.3881199140742 | etot = -14.6424332454515 -446000 ekin = 0.211875681729375 | erot = 0.536305196856599 | epot = -15.3906141240179 | etot = -14.6424332454319 -447000 ekin = 0.196923472681452 | erot = 0.553629632753462 | epot = -15.3929863508487 | etot = -14.6424332454138 -448000 ekin = 0.183958277880794 | erot = 0.569096233370998 | epot = -15.3954877566523 | etot = -14.6424332454005 -449000 ekin = 0.173515771313212 | erot = 0.582336947151654 | epot = -15.3982859638601 | etot = -14.6424332453953 -450000 ekin = 0.16596236119942 | erot = 0.593021970145928 | epot = -15.4014175767459 | etot = -14.6424332454006 -451000 ekin = 0.161459280835239 | erot = 0.600860851249478 | epot = -15.4047533775022 | etot = -14.6424332454175 -452000 ekin = 0.159944578253891 | erot = 0.605606408076375 | epot = -15.4079842317757 | etot = -14.6424332454454 -453000 ekin = 0.161137653115343 | erot = 0.607062496368088 | epot = -15.410633394965 | etot = -14.6424332454816 -454000 ekin = 0.164567591513362 | erot = 0.605095779306127 | epot = -15.4120966163413 | etot = -14.6424332455218 -455000 ekin = 0.169622334209561 | erot = 0.599650455421312 | epot = -15.4117060351916 | etot = -14.6424332455607 -456000 ekin = 0.175611802350684 | erot = 0.59076370289457 | epot = -15.4088087508384 | etot = -14.6424332455932 -457000 ekin = 0.181835621982265 | erot = 0.578578749363215 | epot = -15.4028476169601 | etot = -14.6424332456146 -458000 ekin = 0.187645727030889 | erot = 0.563352302649359 | epot = -15.3934312753016 | etot = -14.6424332456214 -459000 ekin = 0.192495880384906 | erot = 0.545453717149624 | epot = -15.380382843147 | etot = -14.6424332456124 -460000 ekin = 0.195973381637233 | erot = 0.52535459771201 | epot = -15.3637612249374 | etot = -14.6424332455881 -461000 ekin = 0.197811920991221 | erot = 0.503609203464267 | epot = -15.3438543700064 | etot = -14.642433245551 -462000 ekin = 0.197887724919133 | erot = 0.480827560284759 | epot = -15.3211485307077 | etot = -14.6424332455038 -463000 ekin = 0.196203198485173 | erot = 0.457644248439117 | epot = -15.2962806923751 | etot = -14.6424332454508 -464000 ekin = 0.192863034125905 | erot = 0.434686220431875 | epot = -15.2699824999537 | etot = -14.6424332453959 -465000 ekin = 0.188047435822221 | erot = 0.412542760093999 | epot = -15.2430234412586 | etot = -14.6424332453424 -466000 ekin = 0.181986107552774 | erot = 0.391740010674855 | epot = -15.2161593635207 | etot = -14.6424332452931 -467000 ekin = 0.174935400197985 | erot = 0.372721626737699 | epot = -15.1900902721857 | etot = -14.64243324525 -468000 ekin = 0.167159826102144 | erot = 0.355836258353897 | epot = -15.1654293296704 | etot = -14.6424332452144 -469000 ekin = 0.15891821802259 | erot = 0.341331890767446 | epot = -15.1426833539768 | etot = -14.6424332451868 -470000 ekin = 0.150454185653208 | erot = 0.329356584635644 | epot = -15.1222440154559 | etot = -14.642433245167 -471000 ekin = 0.141990180749418 | erot = 0.319964871778395 | epot = -15.1043882976824 | etot = -14.6424332451546 -472000 ekin = 0.133724353868212 | erot = 0.313128906246322 | epot = -15.089286505263 | etot = -14.6424332451484 -473000 ekin = 0.125829398101873 | erot = 0.308753392325049 | epot = -15.0770160355744 | etot = -14.6424332451474 -474000 ekin = 0.11845266636319 | erot = 0.306693264414359 | epot = -15.0675791759278 | etot = -14.6424332451502 -475000 ekin = 0.111716976218895 | erot = 0.306773053291037 | epot = -15.0609232746653 | etot = -14.6424332451553 -476000 ekin = 0.105721655633226 | erot = 0.308806833537935 | epot = -15.0569617343327 | etot = -14.6424332451616 -477000 ekin = 0.100543523675716 | erot = 0.31261761713068 | epot = -15.055594385974 | etot = -14.6424332451676 -478000 ekin = 0.0962376398644556 | erot = 0.318055055635918 | epot = -15.056725940673 | etot = -14.6424332451726 -479000 ekin = 0.0928377950023828 | erot = 0.32501035703107 | epot = -15.0602813972092 | etot = -14.6424332451757 -480000 ekin = 0.0903568546344153 | erot = 0.333427427764655 | epot = -15.0662175275757 | etot = -14.6424332451766 -481000 ekin = 0.0887871989354853 | erot = 0.343309423711623 | epot = -15.0745298678221 | etot = -14.642433245175 -482000 ekin = 0.0881016191313906 | erot = 0.354720133059459 | epot = -15.085254997362 | etot = -14.6424332451712 -483000 ekin = 0.0882551127429689 | erot = 0.367779908275294 | epot = -15.0984682661837 | etot = -14.6424332451655 -484000 ekin = 0.0891880440123854 | erot = 0.382656193510864 | epot = -15.1142774826819 | etot = -14.6424332451586 -485000 ekin = 0.0908310739090707 | erot = 0.399549033149909 | epot = -15.1328133522102 | etot = -14.6424332451512 -486000 ekin = 0.0931120890965817 | erot = 0.418672269926991 | epot = -15.1542176041678 | etot = -14.6424332451442 -487000 ekin = 0.0959650526362288 | erot = 0.440231422324977 | epot = -15.1786297200997 | etot = -14.6424332451385 -488000 ekin = 0.0993402613831306 | erot = 0.464399451388421 | epot = -15.2061729579064 | etot = -14.6424332451348 -489000 ekin = 0.103214957393528 | erot = 0.491291775407019 | epot = -15.2369399779349 | etot = -14.6424332451343 -490000 ekin = 0.107602676592561 | erot = 0.52094196550166 | epot = -15.2709778872321 | etot = -14.6424332451379 -491000 ekin = 0.112559247659633 | erot = 0.553279563919969 | epot = -15.3082720567263 | etot = -14.6424332451467 -492000 ekin = 0.118183136718381 | erot = 0.58811142531092 | epot = -15.3487278071915 | etot = -14.6424332451622 -493000 ekin = 0.124608040121107 | erot = 0.625107908280808 | epot = -15.3921491935878 | etot = -14.6424332451859 -494000 ekin = 0.131986393307422 | erot = 0.663795156036242 | epot = -15.4382147945631 | etot = -14.6424332452194 -495000 ekin = 0.140463823895352 | erot = 0.703554605722129 | epot = -15.4864516748821 | etot = -14.6424332452647 -496000 ekin = 0.150146408031556 | erot = 0.743630741562838 | epot = -15.5362103949171 | etot = -14.6424332453227 -497000 ekin = 0.16106457906773 | erot = 0.783147917316532 | epot = -15.5866457417786 | etot = -14.6424332453944 -498000 ekin = 0.173139219154639 | erot = 0.82113675497104 | epot = -15.6367092196045 | etot = -14.6424332454788 -499000 ekin = 0.186156317831581 | erot = 0.856570103854347 | epot = -15.6851596672597 | etot = -14.6424332455737 -500000 ekin = 0.19975619506813 | erot = 0.88840775827112 | epot = -15.7305971990145 | etot = -14.6424332456752 -501000 ekin = 0.213441517837533 | erot = 0.915648078729441 | epot = -15.7715228423447 | etot = -14.6424332457777 -502000 ekin = 0.226605416599146 | erot = 0.937383433645324 | epot = -15.8064220961188 | etot = -14.6424332458743 -503000 ekin = 0.238577508979602 | erot = 0.952855183120694 | epot = -15.833865938058 | etot = -14.6424332459577 -504000 ekin = 0.248682347019085 | erot = 0.961503066783805 | epot = -15.852618659824 | etot = -14.6424332460211 -505000 ekin = 0.256302488972944 | erot = 0.963003656361843 | epot = -15.8617393913939 | etot = -14.6424332460591 -506000 ekin = 0.260937583147995 | erot = 0.957293217915528 | epot = -15.8606640471316 | etot = -14.6424332460681 -507000 ekin = 0.262251679303344 | erot = 0.944571918253377 | epot = -15.8492568436041 | etot = -14.6424332460473 -508000 ekin = 0.260103184115665 | erot = 0.925288564929115 | epot = -15.8278249950432 | etot = -14.6424332459984 -509000 ekin = 0.254554875284736 | erot = 0.900107536932479 | epot = -15.7970956581425 | etot = -14.6424332459253 -510000 ekin = 0.245864483352384 | erot = 0.869861717980019 | epot = -15.7581594471659 | etot = -14.6424332458335 -511000 ekin = 0.234458914530909 | erot = 0.835496660121179 | epot = -15.7123888203816 | etot = -14.6424332457295 -512000 ekin = 0.220896820243757 | erot = 0.798011684060737 | epot = -15.6613417499247 | etot = -14.6424332456202 -513000 ekin = 0.205824805091359 | erot = 0.758403224573371 | epot = -15.6066612751765 | etot = -14.6424332455118 -514000 ekin = 0.189932244119314 | erot = 0.717614706855598 | epot = -15.5499801963845 | etot = -14.6424332454096 -515000 ekin = 0.17390874820256 | erot = 0.676495918868179 | epot = -15.4928379123889 | etot = -14.6424332453181 -516000 ekin = 0.158407108511413 | erot = 0.635773516021293 | epot = -15.4366138697731 | etot = -14.6424332452404 -517000 ekin = 0.144013350185935 | erot = 0.596033149114501 | epot = -15.3824797444789 | etot = -14.6424332451784 -518000 ekin = 0.131224514119671 | erot = 0.557712825685801 | epot = -15.3313705849381 | etot = -14.6424332451327 -519000 ekin = 0.120434042407119 | erot = 0.521106495595061 | epot = -15.283973783105 | etot = -14.6424332451028 -520000 ekin = 0.111924165177638 | erot = 0.486376443197605 | epot = -15.2407338534629 | etot = -14.6424332450877 -521000 ekin = 0.10586442481646 | erot = 0.45357280605877 | epot = -15.2018704759605 | etot = -14.6424332450853 -522000 ekin = 0.102315362067637 | erot = 0.422658367130315 | epot = -15.1674069742913 | etot = -14.6424332450933 -523000 ekin = 0.101236366465097 | erot = 0.393536647096217 | epot = -15.1372062586706 | etot = -14.6424332451092 -524000 ekin = 0.102496717236361 | erot = 0.366081244307775 | epot = -15.1110112066744 | etot = -14.6424332451302 -525000 ekin = 0.105888887335359 | erot = 0.340164343214466 | epot = -15.0884864757035 | etot = -14.6424332451537 -526000 ekin = 0.111143247849972 | erot = 0.315682368378565 | epot = -15.0692588614059 | etot = -14.6424332451774 -527000 ekin = 0.117943398961211 | erot = 0.292576937806859 | epot = -15.0529535819675 | etot = -14.6424332451994 -528000 ekin = 0.125941474254374 | erot = 0.270849598243548 | epot = -15.0392243177162 | etot = -14.6424332452183 -529000 ekin = 0.134772916008759 | erot = 0.25056931723892 | epot = -15.0277754784807 | etot = -14.642433245233 -530000 ekin = 0.144070383401968 | erot = 0.23187234065126 | epot = -15.0183759692966 | etot = -14.6424332452434 -531000 ekin = 0.153476601968784 | erot = 0.214954741433899 | epot = -15.0108645886522 | etot = -14.6424332452495 -532000 ekin = 0.162656054076994 | erot = 0.200058697647296 | epot = -15.0051479969762 | etot = -14.6424332452519 -533000 ekin = 0.171305419079581 | erot = 0.187454143182374 | epot = -15.0011928075132 | etot = -14.6424332452513 -534000 ekin = 0.179162595538561 | erot = 0.177417842692276 | epot = -14.9990136834796 | etot = -14.6424332452488 -535000 ekin = 0.186014006484957 | erot = 0.17021209444073 | epot = -14.9986593461707 | etot = -14.642433245245 -536000 ekin = 0.1916997592389 | erot = 0.166065149224443 | epot = -15.0001981537043 | etot = -14.642433245241 -537000 ekin = 0.196116169930245 | erot = 0.165155084977448 | epot = -15.003704500145 | etot = -14.6424332452373 -538000 ekin = 0.199215220532697 | erot = 0.167598364569289 | epot = -15.0092468303365 | etot = -14.6424332452345 -539000 ekin = 0.201000709668931 | erot = 0.173443713615177 | epot = -15.0168776685174 | etot = -14.6424332452333 -540000 ekin = 0.201521164037736 | erot = 0.182671367030118 | epot = -15.0266257763017 | etot = -14.6424332452339 -541000 ekin = 0.200859940141596 | erot = 0.19519721144006 | epot = -15.0384903968184 | etot = -14.6424332452367 -542000 ekin = 0.199123298889486 | erot = 0.210880936221535 | epot = -15.0524374803529 | etot = -14.6424332452418 -543000 ekin = 0.196427519384799 | erot = 0.229537017788173 | epot = -15.0683977824221 | etot = -14.6424332452491 -544000 ekin = 0.192886294946266 | erot = 0.250947202002022 | epot = -15.0862667422075 | etot = -14.6424332452592 -545000 ekin = 0.188599710888658 | erot = 0.274873110236026 | epot = -15.1059060663961 | etot = -14.6424332452714 -546000 ekin = 0.183646045244012 | erot = 0.301067663120912 | epot = -15.1271469536507 | etot = -14.6424332452858 -547000 ekin = 0.178077473819966 | erot = 0.329284179376574 | epot = -15.1497948984983 | etot = -14.6424332453018 -548000 ekin = 0.171920510268459 | erot = 0.359282253787704 | epot = -15.1736360093752 | etot = -14.6424332453191 -549000 ekin = 0.16518167057886 | erot = 0.390829837836036 | epot = -15.1984447537517 | etot = -14.6424332453368 -550000 ekin = 0.157858408655944 | erot = 0.423701326923133 | epot = -15.2239929809336 | etot = -14.6424332453545 -551000 ekin = 0.14995480900584 | erot = 0.457671882722303 | epot = -15.2500599370996 | etot = -14.6424332453714 -552000 ekin = 0.141500835822425 | erot = 0.492508662666516 | epot = -15.2764427438757 | etot = -14.6424332453867 -553000 ekin = 0.132573145480455 | erot = 0.527960055130333 | epot = -15.3029664460106 | etot = -14.6424332453998 -554000 ekin = 0.123314645146755 | erot = 0.563744383275445 | epot = -15.3294922738324 | etot = -14.6424332454102 -555000 ekin = 0.113949270900201 | erot = 0.599539792629047 | epot = -15.3559223089471 | etot = -14.6424332454179 -556000 ekin = 0.104788088804124 | erot = 0.634977129568493 | epot = -15.3821984637957 | etot = -14.6424332454231 -557000 ekin = 0.0962230654738455 | erot = 0.669637513728679 | epot = -15.4082938246296 | etot = -14.642433245427 -558000 ekin = 0.088705961438158 | erot = 0.703055990484119 | epot = -15.4341951973534 | etot = -14.6424332454312 -559000 ekin = 0.0827118847692418 | erot = 0.734732129426884 | epot = -15.4598772596337 | etot = -14.6424332454376 -560000 ekin = 0.0786899547209703 | erot = 0.764147748401053 | epot = -15.4852709485705 | etot = -14.6424332454484 -561000 ekin = 0.0770067720584858 | erot = 0.790791153077639 | epot = -15.5102311706015 | etot = -14.6424332454654 -562000 ekin = 0.0778911706718927 | erot = 0.814186471630364 | epot = -15.5345108877916 | etot = -14.6424332454893 -563000 ekin = 0.0813901113631772 | erot = 0.833925925484042 | epot = -15.5577492823671 | etot = -14.6424332455199 -564000 ekin = 0.0873448530183822 | erot = 0.849702302566594 | epot = -15.5794804011401 | etot = -14.6424332455551 -565000 ekin = 0.0953935152513702 | erot = 0.861338569498078 | epot = -15.5991653303408 | etot = -14.6424332455914 -566000 ekin = 0.105001366117373 | erot = 0.868811531658348 | epot = -15.6162461434002 | etot = -14.6424332456244 -567000 ekin = 0.115514789209081 | erot = 0.872266750929459 | epot = -15.6302147857878 | etot = -14.6424332456493 -568000 ekin = 0.12623032098928 | erot = 0.872022546762645 | epot = -15.6406861134138 | etot = -14.6424332456618 -569000 ekin = 0.136467575204533 | erot = 0.868561781939923 | epot = -15.6474626028035 | etot = -14.642433245659 -570000 ekin = 0.145634823228531 | erot = 0.862511177265096 | epot = -15.6505792461335 | etot = -14.6424332456399 -571000 ekin = 0.153278250259458 | erot = 0.854608991358708 | epot = -15.6503204872235 | etot = -14.6424332456053 -572000 ekin = 0.159109636953243 | erot = 0.845662918619347 | epot = -15.6472058011307 | etot = -14.6424332455581 -573000 ekin = 0.163011362016527 | erot = 0.836500892322521 | epot = -15.6419454998419 | etot = -14.6424332455028 -574000 ekin = 0.165021239079052 | erot = 0.827918058207678 | epot = -15.6353725427317 | etot = -14.6424332454449 -575000 ekin = 0.165302195907203 | erot = 0.820623479706266 | epot = -15.6283589210035 | etot = -14.6424332453901 -576000 ekin = 0.164102988099449 | erot = 0.815190165400521 | epot = -15.6217263988437 | etot = -14.6424332453438 -577000 ekin = 0.161716152385045 | erot = 0.81201181794545 | epot = -15.6161612156414 | etot = -14.6424332453109 -578000 ekin = 0.158438569369355 | erot = 0.811269345694715 | epot = -15.6121411603589 | etot = -14.6424332452948 -579000 ekin = 0.154538688866594 | erot = 0.812909695779921 | epot = -15.609881629944 | etot = -14.6424332452975 -580000 ekin = 0.150232988451468 | erot = 0.816638977240042 | epot = -15.6093052110108 | etot = -14.6424332453193 -581000 ekin = 0.14567280981178 | erot = 0.821931135408262 | epot = -15.610037190579 | etot = -14.6424332453589 -582000 ekin = 0.140941476788232 | erot = 0.828052590347223 | epot = -15.6114273125488 | etot = -14.6424332454134 -583000 ekin = 0.136060602595893 | erot = 0.83410224689192 | epot = -15.6125960949662 | etot = -14.6424332454784 -584000 ekin = 0.131003759893424 | erot = 0.839065139153169 | epot = -15.6125021445953 | etot = -14.6424332455487 -585000 ekin = 0.125715216480054 | erot = 0.841876757443394 | epot = -15.6100252195419 | etot = -14.6424332456185 -586000 ekin = 0.120131224766288 | erot = 0.841493945660771 | epot = -15.6040584161087 | etot = -14.6424332456817 -587000 ekin = 0.114201380569865 | erot = 0.836967317747604 | epot = -15.5936019440502 | etot = -14.6424332457327 -588000 ekin = 0.107907808224942 | erot = 0.827509595977129 | epot = -15.5778506499689 | etot = -14.6424332457668 -589000 ekin = 0.101280337908464 | erot = 0.812554260667739 | epot = -15.5562678443567 | etot = -14.6424332457805 -590000 ekin = 0.0944063548781473 | erot = 0.791799488415124 | epot = -15.5286390890653 | etot = -14.642433245772 -591000 ekin = 0.0874345511051118 | erot = 0.765233519218442 | epot = -15.4951013160646 | etot = -14.6424332457411 -592000 ekin = 0.0805723392090093 | erot = 0.733139214281049 | epot = -15.4561447991793 | etot = -14.6424332456893 -593000 ekin = 0.074077159409156 | erot = 0.696077455345262 | epot = -15.4125878603743 | etot = -14.6424332456198 -594000 ekin = 0.068242308961577 | erot = 0.65485096335545 | epot = -15.3655265178543 | etot = -14.6424332455373 -595000 ekin = 0.0633782539035074 | erot = 0.610451848321685 | epot = -15.3162633476722 | etot = -14.642433245447 -596000 ekin = 0.059790654067382 | erot = 0.563997548399928 | epot = -15.2662214478224 | etot = -14.6424332453551 -597000 ekin = 0.0577565493651041 | erot = 0.516660644083728 | epot = -15.2168504387162 | etot = -14.6424332452674 -598000 ekin = 0.0575003158564816 | erot = 0.469598294353669 | epot = -15.1695318553997 | etot = -14.6424332451895 -599000 ekin = 0.0591710965315296 | erot = 0.423886769451575 | epot = -15.1254911111095 | etot = -14.6424332451264 -600000 ekin = 0.0628234356919141 | erot = 0.380465849282312 | epot = -15.0857225300557 | etot = -14.6424332450815 -601000 ekin = 0.0684027903404326 | erot = 0.340096852290174 | epot = -15.0509328876876 | etot = -14.642433245057 -602000 ekin = 0.0757374499151583 | erot = 0.303336891510099 | epot = -15.0215075864787 | etot = -14.6424332450534 -603000 ekin = 0.0845381560125233 | erot = 0.270530726253805 | epot = -14.9975021273362 | etot = -14.6424332450699 -604000 ekin = 0.0944063594091485 | erot = 0.24182034796485 | epot = -14.9786599524776 | etot = -14.6424332451036 -605000 ekin = 0.104851562461312 | erot = 0.21717122479241 | epot = -14.964456032404 | etot = -14.6424332451503 -606000 ekin = 0.115317556389988 | erot = 0.196412930357425 | epot = -14.9541637319519 | etot = -14.6424332452045 -607000 ekin = 0.125216580352841 | erot = 0.179290709848654 | epot = -14.9469405354616 | etot = -14.6424332452601 -608000 ekin = 0.133969542489582 | erot = 0.165523445158815 | epot = -14.9419262329591 | etot = -14.6424332453107 -609000 ekin = 0.141049537027062 | erot = 0.154862582266164 | epot = -14.9383453646429 | etot = -14.6424332453497 -610000 ekin = 0.14602509517412 | erot = 0.147146040889398 | epot = -14.9356043814356 | etot = -14.642433245372 -611000 ekin = 0.148599079333681 | erot = 0.142341118194548 | epot = -14.9333734429023 | etot = -14.6424332453741 -612000 ekin = 0.148639027540064 | erot = 0.140571068728133 | epot = -14.9316433416223 | etot = -14.6424332453541 -613000 ekin = 0.146195193891214 | erot = 0.142121441396099 | epot = -14.9307498806002 | etot = -14.6424332453129 -614000 ekin = 0.141503544703139 | erot = 0.14742429365942 | epot = -14.9313610836163 | etot = -14.6424332452537 -615000 ekin = 0.134972482668015 | erot = 0.157020849768272 | epot = -14.934426577618 | etot = -14.6424332451817 -616000 ekin = 0.127153892886365 | erot = 0.171505679771465 | epot = -14.941092817762 | etot = -14.6424332451042 -617000 ekin = 0.118700960496657 | erot = 0.191457667913342 | epot = -14.9525918734391 | etot = -14.6424332450291 -618000 ekin = 0.110316794781996 | erot = 0.217364584488773 | epot = -14.9701146242354 | etot = -14.6424332449646 -619000 ekin = 0.102698942666763 | erot = 0.249548776229937 | epot = -14.9946809638152 | etot = -14.6424332449185 -620000 ekin = 0.0964852203328184 | erot = 0.288101317488974 | epot = -15.0270197827188 | etot = -14.642433244897 -621000 ekin = 0.0922059091543981 | erot = 0.332831044361854 | epot = -15.0674701984207 | etot = -14.6424332449044 -622000 ekin = 0.0902463647122994 | erot = 0.383233451857257 | epot = -15.1159130615124 | etot = -14.6424332449428 -623000 ekin = 0.0908226920728218 | erot = 0.438482716260173 | epot = -15.1717386533448 | etot = -14.6424332450118 -624000 ekin = 0.0939716062548917 | erot = 0.497448307332085 | epot = -15.2338531586955 | etot = -14.6424332451085 -625000 ekin = 0.099554161125272 | erot = 0.558735886776433 | epot = -15.3007232931297 | etot = -14.642433245228 -626000 ekin = 0.107271859328493 | erot = 0.620750477448093 | epot = -15.37045558214 | etot = -14.6424332453634 -627000 ekin = 0.116692826740208 | erot = 0.681778220892823 | epot = -15.4409042931397 | etot = -14.6424332455067 -628000 ekin = 0.127285245275883 | erot = 0.740081431761517 | epot = -15.5097999226863 | etot = -14.6424332456489 -629000 ekin = 0.138455039155814 | erot = 0.794000196763232 | epot = -15.5748884817003 | etot = -14.6424332457813 -630000 ekin = 0.14958484293868 | erot = 0.84205264023402 | epot = -15.6340707290682 | etot = -14.6424332458955 -631000 ekin = 0.160071499854196 | erot = 0.883025442873215 | epot = -15.6855301887124 | etot = -14.642433245985 -632000 ekin = 0.169359720293525 | erot = 0.916046503423099 | epot = -15.7278394697615 | etot = -14.6424332460449 -633000 ekin = 0.176970053692886 | erot = 0.940632922938969 | epot = -15.7600362227044 | etot = -14.6424332460726 -634000 ekin = 0.182519961289899 | erot = 0.956709735133559 | epot = -15.7816629424915 | etot = -14.642433246068 -635000 ekin = 0.185737466035222 | erot = 0.96459776020741 | epot = -15.7927684722762 | etot = -14.6424332460336 -636000 ekin = 0.186467519302543 | erot = 0.964972204258758 | epot = -15.7938729695347 | etot = -14.6424332459734 -637000 ekin = 0.184671774603421 | erot = 0.95879666038002 | epot = -15.7859016808768 | etot = -14.6424332458934 -638000 ekin = 0.180422825776731 | erot = 0.947239527077254 | epot = -15.770095598654 | etot = -14.6424332458 -639000 ekin = 0.173894119063323 | erot = 0.931581224200984 | epot = -15.7479085889646 | etot = -14.6424332457002 -640000 ekin = 0.165346701826108 | erot = 0.913120838758361 | epot = -15.720900786185 | etot = -14.6424332456005 -641000 ekin = 0.155113786101913 | erot = 0.893090060094541 | epot = -15.6906370917029 | etot = -14.6424332455064 -642000 ekin = 0.14358386924239 | erot = 0.872580710310639 | epot = -15.6585978249755 | etot = -14.6424332454225 -643000 ekin = 0.131182953687752 | erot = 0.852490168058137 | epot = -15.6261063670979 | etot = -14.642433245352 -644000 ekin = 0.118356305759434 | erot = 0.833486853993186 | epot = -15.5942764050496 | etot = -14.642433245297 -645000 ekin = 0.105550209083476 | erot = 0.815995971214683 | epot = -15.5639794255563 | etot = -14.6424332452581 -646000 ekin = 0.0931942744180483 | erot = 0.800204061932059 | epot = -15.5358315815852 | etot = -14.6424332452351 -647000 ekin = 0.0816850001789074 | erot = 0.786079744440671 | epot = -15.5101979898462 | etot = -14.6424332452266 -648000 ekin = 0.0713713598429194 | erot = 0.773407243191889 | epot = -15.4872118482656 | etot = -14.6424332452308 -649000 ekin = 0.0625431628711588 | erot = 0.761828976528596 | epot = -15.4668053846449 | etot = -14.6424332452451 -650000 ekin = 0.0554227735501149 | erot = 0.750893453411355 | epot = -15.4487494722281 | etot = -14.6424332452667 -651000 ekin = 0.0501605027659971 | erot = 0.740104978445364 | epot = -15.4326987265038 | etot = -14.6424332452925 -652000 ekin = 0.0468336713668983 | erot = 0.728972100417351 | epot = -15.418239017104 | etot = -14.6424332453198 -653000 ekin = 0.0454490492583018 | erot = 0.717052285941663 | epot = -15.4049345805457 | etot = -14.6424332453457 -654000 ekin = 0.0459481524955995 | erot = 0.703990869780714 | epot = -15.3923722676442 | etot = -14.6424332453679 -655000 ekin = 0.0482147495301528 | erot = 0.68955283510374 | epot = -15.3802008300183 | etot = -14.6424332453844 -656000 ekin = 0.0520838761279946 | erot = 0.67364633274675 | epot = -15.3681634542684 | etot = -14.6424332453937 -657000 ekin = 0.0573516620867051 | erot = 0.656337023113083 | epot = -15.3561219305946 | etot = -14.6424332453948 -658000 ekin = 0.0637853134946618 | erot = 0.63785234821795 | epot = -15.3440709071001 | etot = -14.6424332453875 -659000 ekin = 0.0711326702887102 | erot = 0.618574815847016 | epot = -15.332140731508 | etot = -14.6424332453723 -660000 ekin = 0.0791308828116018 | erot = 0.599023454708778 | epot = -15.3205875828711 | etot = -14.6424332453507 -661000 ekin = 0.0875139366244703 | erot = 0.579822939748203 | epot = -15.3097701216976 | etot = -14.6424332453249 -662000 ekin = 0.096019000420537 | erot = 0.561660610348982 | epot = -15.3001128560675 | etot = -14.642433245298 -663000 ekin = 0.104391848885278 | erot = 0.545232746056464 | epot = -15.2920578402152 | etot = -14.6424332452734 -664000 ekin = 0.112391863389549 | erot = 0.531182949320099 | epot = -15.2860080579647 | etot = -14.6424332452551 -665000 ekin = 0.119797262719822 | erot = 0.520037124798772 | epot = -15.2822676327651 | etot = -14.6424332452465 -666000 ekin = 0.12641119006126 | erot = 0.512141060962442 | epot = -15.2809854962746 | etot = -14.6424332452509 -667000 ekin = 0.132069035722124 | erot = 0.507607681730339 | epot = -15.2821099627223 | etot = -14.6424332452698 -668000 ekin = 0.136646914538571 | erot = 0.506281315754969 | epot = -15.2853614755973 | etot = -14.6424332453038 -669000 ekin = 0.140070616008918 | erot = 0.507725566171611 | epot = -15.2902294275316 | etot = -14.6424332453511 -670000 ekin = 0.142323740902303 | erot = 0.511239425097838 | epot = -15.2959964114084 | etot = -14.6424332454083 -671000 ekin = 0.143453306298645 | erot = 0.515903234043348 | epot = -15.3017897858128 | etot = -14.6424332454708 -672000 ekin = 0.143571012728205 | erot = 0.520652256715801 | epot = -15.3066565149767 | etot = -14.6424332455327 -673000 ekin = 0.142848733833195 | erot = 0.524371563354086 | epot = -15.309653542775 | etot = -14.6424332455877 -674000 ekin = 0.141507613274639 | erot = 0.52600236292734 | epot = -15.3099432218318 | etot = -14.6424332456299 -675000 ekin = 0.139801302823377 | erot = 0.524647629020981 | epot = -15.306882177499 | etot = -14.6424332456547 -676000 ekin = 0.137995095209425 | erot = 0.519664439037895 | epot = -15.3000927799066 | etot = -14.6424332456593 -677000 ekin = 0.136343677285032 | erot = 0.510732098514586 | epot = -15.2895090214423 | etot = -14.6424332456427 -678000 ekin = 0.135070664123505 | erot = 0.497888575253489 | epot = -15.2753924849828 | etot = -14.6424332456058 -679000 ekin = 0.134352810446744 | erot = 0.481532294130089 | epot = -15.2583183501281 | etot = -14.6424332455513 -680000 ekin = 0.134310862658471 | erot = 0.462390968603499 | epot = -15.2391350767451 | etot = -14.6424332454831 -681000 ekin = 0.135007638926492 | erot = 0.441462941783694 | epot = -15.2189038261163 | etot = -14.6424332454061 -682000 ekin = 0.136452461528385 | erot = 0.419938865037324 | epot = -15.198824571891 | etot = -14.6424332453253 -683000 ekin = 0.138609887401928 | erot = 0.399112293315509 | epot = -15.1801554259633 | etot = -14.6424332452459 -684000 ekin = 0.141410065652186 | erot = 0.380287181762815 | epot = -15.1641304925878 | etot = -14.6424332451728 -685000 ekin = 0.144758102725877 | erot = 0.364688846300047 | epot = -15.1518801941366 | etot = -14.6424332451107 -686000 ekin = 0.148540467122571 | erot = 0.353383275615104 | epot = -15.1443569878014 | etot = -14.6424332450637 -687000 ekin = 0.152627512101204 | erot = 0.347208212231211 | epot = -15.1422689693677 | etot = -14.6424332450353 -688000 ekin = 0.156872371009938 | erot = 0.346718408271002 | epot = -15.1460240243092 | etot = -14.6424332450283 -689000 ekin = 0.161107527975608 | erot = 0.352146941114583 | epot = -15.1556877141345 | etot = -14.6424332450443 -690000 ekin = 0.165141087380569 | erot = 0.363384304940391 | epot = -15.1709586374048 | etot = -14.6424332450838 -691000 ekin = 0.168755042648096 | erot = 0.379976931153895 | epot = -15.1911652189474 | etot = -14.6424332451454 -692000 ekin = 0.171707649701853 | erot = 0.401146558394068 | epot = -15.2152874533221 | etot = -14.6424332452262 -693000 ekin = 0.173741393440484 | erot = 0.425831232783826 | epot = -15.2420058715458 | etot = -14.6424332453215 -694000 ekin = 0.174597110621515 | erot = 0.452747528134271 | epot = -15.2697778841807 | etot = -14.642433245425 -695000 ekin = 0.174033757468476 | erot = 0.480471830915694 | epot = -15.2969388339131 | etot = -14.6424332455289 -696000 ekin = 0.171852263360651 | erot = 0.50753639815094 | epot = -15.3218219071367 | etot = -14.6424332456251 -697000 ekin = 0.167921065286663 | erot = 0.532533688685253 | epot = -15.3428879996771 | etot = -14.6424332457052 -698000 ekin = 0.162200409472774 | erot = 0.554220619917019 | epot = -15.3588542751517 | etot = -14.6424332457619 -699000 ekin = 0.154762415711575 | erot = 0.571613361019907 | epot = -15.368809022521 | etot = -14.6424332457895 -700000 ekin = 0.145804230005083 | erot = 0.584063387080077 | epot = -15.3723008628696 | etot = -14.6424332457845 -701000 ekin = 0.135652269555388 | erot = 0.591306922713827 | epot = -15.3693924380153 | etot = -14.6424332457461 -702000 ekin = 0.124756460204868 | erot = 0.593482464342007 | epot = -15.3606721702233 | etot = -14.6424332456764 -703000 ekin = 0.113674325949345 | erot = 0.591114401850601 | epot = -15.3472219733802 | etot = -14.6424332455803 -704000 ekin = 0.103045675944418 | erot = 0.585064323190893 | epot = -15.3305432445999 | etot = -14.6424332454646 -705000 ekin = 0.0935593581959002 | erot = 0.576454826529687 | epot = -15.3124474300636 | etot = -14.6424332453381 -706000 ekin = 0.0859140824288037 | erot = 0.566573150252357 | epot = -15.2949204778913 | etot = -14.6424332452102 -707000 ekin = 0.0807756759567911 | erot = 0.55676342760568 | epot = -15.2799723486533 | etot = -14.6424332450908 -708000 ekin = 0.0787333622616226 | erot = 0.548316855287879 | epot = -15.2694834625385 | etot = -14.642433244989 -709000 ekin = 0.0802577669172481 | erot = 0.542368667950794 | epot = -15.2650596797808 | etot = -14.6424332449128 -710000 ekin = 0.0856633545554356 | erot = 0.539809747046207 | epot = -15.2679063464701 | etot = -14.6424332448684 -711000 ekin = 0.0950778519056364 | erot = 0.541219180888258 | epot = -15.2787302776538 | etot = -14.6424332448599 -712000 ekin = 0.108420876625278 | erot = 0.546822307908264 | epot = -15.2976764294222 | etot = -14.6424332448887 -713000 ekin = 0.125393451698083 | erot = 0.556476834654375 | epot = -15.3243035313063 | etot = -14.6424332449538 -714000 ekin = 0.145479367624718 | erot = 0.569687600115898 | epot = -15.3576002127924 | etot = -14.6424332450518 -715000 ekin = 0.167958541120058 | erot = 0.585648522299604 | epot = -15.3960403085967 | etot = -14.642433245177 -716000 ekin = 0.191931735854316 | erot = 0.603308292527971 | epot = -15.4376732737042 | etot = -14.642433245322 -717000 ekin = 0.216355400179798 | erot = 0.621454592033853 | epot = -15.4802432376916 | etot = -14.642433245478 -718000 ekin = 0.240085056513101 | erot = 0.638810139728773 | epot = -15.5213284418773 | etot = -14.6424332456354 -719000 ekin = 0.2619256985777 | erot = 0.654132895983971 | epot = -15.5584918403466 | etot = -14.6424332457849 -720000 ekin = 0.28068796931356 | erot = 0.666312379865739 | epot = -15.5894335950965 | etot = -14.6424332459173 -721000 ekin = 0.29524934559066 | erot = 0.67445438592732 | epot = -15.6121369775421 | etot = -14.6424332460241 -722000 ekin = 0.304619886334692 | erot = 0.677947410255783 | epot = -15.6250005426889 | etot = -14.6424332460984 -723000 ekin = 0.308011983728305 | erot = 0.676505724572205 | epot = -15.6269509544349 | etot = -14.6424332461343 -724000 ekin = 0.304912667283982 | erot = 0.670186105902464 | epot = -15.6175320193144 | etot = -14.6424332461279 -725000 ekin = 0.295155116710403 | erot = 0.659377522493332 | epot = -15.5969658852807 | etot = -14.642433246077 -726000 ekin = 0.278983134898141 | erot = 0.64476536316321 | epot = -15.566181744043 | etot = -14.6424332459817 -727000 ekin = 0.257098790791632 | erot = 0.627273860368463 | epot = -15.5268058970053 | etot = -14.6424332458452 -728000 ekin = 0.230680158271491 | erot = 0.607992016186509 | epot = -15.481105420132 | etot = -14.642433245674 -729000 ekin = 0.201354496272656 | erot = 0.588089464040682 | epot = -15.431877205792 | etot = -14.6424332454786 -730000 ekin = 0.171114103974891 | erot = 0.568729214721915 | epot = -15.3822765639702 | etot = -14.6424332452734 -731000 ekin = 0.142168923907701 | erot = 0.550984135076555 | epot = -15.3355863040604 | etot = -14.6424332450762 -732000 ekin = 0.116742007096137 | erot = 0.53576334904922 | epot = -15.2949386010513 | etot = -14.642433244906 -733000 ekin = 0.0968293027534553 | erot = 0.523753647326354 | epot = -15.263016194861 | etot = -14.6424332447811 -734000 ekin = 0.0839596135584523 | erot = 0.515379592342376 | epot = -15.2417724506166 | etot = -14.6424332447158 -735000 ekin = 0.0789983701763479 | erot = 0.510784464198715 | epot = -15.2322160790922 | etot = -14.6424332447172 -736000 ekin = 0.0820355551921709 | erot = 0.50983264226798 | epot = -15.2343014422443 | etot = -14.6424332447842 -737000 ekin = 0.0923827123855584 | erot = 0.512132550856096 | epot = -15.2469485081487 | etot = -14.6424332449071 -738000 ekin = 0.108680448513224 | erot = 0.517077971027258 | epot = -15.2681916646102 | etot = -14.6424332450697 -739000 ekin = 0.129093715682814 | erot = 0.523904364925766 | epot = -15.2954313258602 | etot = -14.6424332452517 -740000 ekin = 0.15155527779348 | erot = 0.531755895778197 | epot = -15.3257444190044 | etot = -14.6424332454328 -741000 ekin = 0.174012721806218 | erot = 0.539758083451595 | epot = -15.3562040508525 | etot = -14.6424332455947 -742000 ekin = 0.194640916831006 | erot = 0.547090549697286 | epot = -15.3841647122521 | etot = -14.6424332457238 -743000 ekin = 0.211995737398214 | erot = 0.553054125335325 | epot = -15.4074831085448 | etot = -14.6424332458113 -744000 ekin = 0.225100508722262 | erot = 0.557126762307569 | epot = -15.4246605168834 | etot = -14.6424332458535 -745000 ekin = 0.233469424486088 | erot = 0.559003260237168 | epot = -15.4349059305748 | etot = -14.6424332458516 -746000 ekin = 0.237079913464344 | erot = 0.558614810498451 | epot = -15.4381279697727 | etot = -14.6424332458099 -747000 ekin = 0.236308652984203 | erot = 0.556125790081759 | epot = -15.4348676888019 | etot = -14.6424332457359 -748000 ekin = 0.231845097887216 | erot = 0.551907079329399 | epot = -15.4261854228557 | etot = -14.6424332456391 -749000 ekin = 0.224593843483544 | erot = 0.546487360029099 | epot = -15.4135144490426 | etot = -14.64243324553 -750000 ekin = 0.215574369391573 | erot = 0.540486233484455 | epot = -15.3984938482957 | etot = -14.6424332454197 -751000 ekin = 0.205824583426189 | erot = 0.534535356763915 | epot = -15.382793185509 | etot = -14.6424332453189 -752000 ekin = 0.196313335741652 | erot = 0.529195815217452 | epot = -15.3679423961962 | etot = -14.6424332452371 -753000 ekin = 0.18786647578713 | erot = 0.524881252730246 | epot = -15.3551809736993 | etot = -14.6424332451819 -754000 ekin = 0.181110613625679 | erot = 0.521796491095261 | epot = -15.3453403498786 | etot = -14.6424332451577 -755000 ekin = 0.176438042203775 | erot = 0.519900210803555 | epot = -15.338771498173 | etot = -14.6424332451657 -756000 ekin = 0.173994962646467 | erot = 0.518897676280472 | epot = -15.3353258841305 | etot = -14.6424332452036 -757000 ekin = 0.17369319027005 | erot = 0.518265706176924 | epot = -15.3343921417126 | etot = -14.6424332452657 -758000 ekin = 0.175243155014308 | erot = 0.517307659815071 | epot = -15.3349840601729 | etot = -14.6424332453435 -759000 ekin = 0.178203703092603 | erot = 0.515231902157245 | epot = -15.3358688506773 | etot = -14.6424332454274 -760000 ekin = 0.182042463548514 | erot = 0.511243837941253 | epot = -15.3357195469971 | etot = -14.6424332455073 -761000 ekin = 0.186199747761112 | erot = 0.504639825539833 | epot = -15.3332728188749 | etot = -14.642433245574 -762000 ekin = 0.190149235945201 | erot = 0.494891409026379 | epot = -15.3274738905916 | etot = -14.64243324562 -763000 ekin = 0.19344992109476 | erot = 0.481710238280289 | epot = -15.3175934050153 | etot = -14.6424332456403 -764000 ekin = 0.195785552426666 | erot = 0.465087294345553 | epot = -15.3033060924049 | etot = -14.6424332456327 -765000 ekin = 0.196989678185073 | erot = 0.445303873487137 | epot = -15.2847267972699 | etot = -14.6424332455977 -766000 ekin = 0.197055919183212 | erot = 0.42291544028835 | epot = -15.2624046050097 | etot = -14.6424332455381 -767000 ekin = 0.196134076494303 | erot = 0.398712320920496 | epot = -15.2372796428733 | etot = -14.6424332454585 -768000 ekin = 0.194513096653068 | erot = 0.373662938956883 | epot = -15.2106092809751 | etot = -14.6424332453652 -769000 ekin = 0.192592017627892 | erot = 0.348845887484768 | epot = -15.1838711503777 | etot = -14.6424332452651 -770000 ekin = 0.190840163687176 | erot = 0.325376840212375 | epot = -15.1586502490656 | etot = -14.642433245166 -771000 ekin = 0.18974839722849 | erot = 0.304335529900748 | epot = -15.1365171722051 | etot = -14.6424332450758 -772000 ekin = 0.189774341851785 | erot = 0.286697153922276 | epot = -15.1189047407762 | etot = -14.6424332450021 -773000 ekin = 0.191286034501687 | erot = 0.273271857837846 | epot = -15.1069911372907 | etot = -14.6424332449512 -774000 ekin = 0.194510000609648 | erot = 0.264655458971537 | epot = -15.1015987045095 | etot = -14.6424332449283 -775000 ekin = 0.199490639679984 | erot = 0.26119419315712 | epot = -15.1031180777729 | etot = -14.6424332449358 -776000 ekin = 0.206067477066117 | erot = 0.262965803936521 | epot = -15.1114665259767 | etot = -14.642433244974 -777000 ekin = 0.213875019086253 | erot = 0.26977856841343 | epot = -15.1260868325399 | etot = -14.6424332450402 -778000 ekin = 0.222366868965248 | erot = 0.28118879067645 | epot = -15.1459889047707 | etot = -14.642433245129 -779000 ekin = 0.230862102269003 | erot = 0.296535944175655 | epot = -15.1698312916776 | etot = -14.642433245233 -780000 ekin = 0.238608567019459 | erot = 0.314993169090484 | epot = -15.1960349814533 | etot = -14.6424332453433 -781000 ekin = 0.244855557741724 | erot = 0.335629445234017 | epot = -15.2229182484265 | etot = -14.6424332454508 -782000 ekin = 0.248927612478539 | erot = 0.357478674283243 | epot = -15.2488395323083 | etot = -14.6424332455465 -783000 ekin = 0.250291897529527 | erot = 0.379610269023874 | epot = -15.2723354121762 | etot = -14.6424332456228 -784000 ekin = 0.248613283253061 | erot = 0.401195731117841 | epot = -15.2922422600443 | etot = -14.6424332456734 -785000 ekin = 0.243793133450601 | erot = 0.421566090461024 | epot = -15.307792469606 | etot = -14.6424332456943 -786000 ekin = 0.235989501852303 | erot = 0.440255905201143 | epot = -15.3186786527374 | etot = -14.6424332456839 -787000 ekin = 0.225617610784108 | erot = 0.457030673426751 | epot = -15.3250815298537 | etot = -14.6424332456428 -788000 ekin = 0.213330260901183 | erot = 0.471895861690619 | epot = -15.3276593681661 | etot = -14.6424332455743 -789000 ekin = 0.199978499676554 | erot = 0.485087183878154 | epot = -15.3274989290383 | etot = -14.6424332454836 -790000 ekin = 0.186553834702685 | erot = 0.49704314123859 | epot = -15.3260302213197 | etot = -14.6424332453784 -791000 ekin = 0.1741147667921 | erot = 0.50836204856622 | epot = -15.3249100606257 | etot = -14.6424332452674 -792000 ekin = 0.163702420431701 | erot = 0.51974673917794 | epot = -15.3258824047698 | etot = -14.6424332451602 -793000 ekin = 0.156252224966457 | erot = 0.531940822987137 | epot = -15.3306262930203 | etot = -14.6424332450667 -794000 ekin = 0.152510350035464 | erot = 0.545660777313288 | epot = -15.3406043723442 | etot = -14.6424332449954 -795000 ekin = 0.152964251159109 | erot = 0.561528326979684 | epot = -15.3569258230922 | etot = -14.6424332449534 -796000 ekin = 0.157795747358515 | erot = 0.580007578776928 | epot = -15.3802365710806 | etot = -14.6424332449452 -797000 ekin = 0.166862457859355 | erot = 0.601351255568643 | epot = -15.4106469584005 | etot = -14.6424332449725 -798000 ekin = 0.179709603433533 | erot = 0.625560121844511 | epot = -15.4477029703124 | etot = -14.6424332450343 -799000 ekin = 0.195609966062582 | erot = 0.652359247175382 | epot = -15.4904024583648 | etot = -14.6424332451268 -800000 ekin = 0.21362615879192 | erot = 0.681194021872161 | epot = -15.5372534259079 | etot = -14.6424332452438 -801000 ekin = 0.232687040194013 | erot = 0.711247726384676 | epot = -15.5863680119565 | etot = -14.6424332453778 -802000 ekin = 0.251669429106418 | erot = 0.741480919833798 | epot = -15.6355835944601 | etot = -14.6424332455199 -803000 ekin = 0.269477067858474 | erot = 0.770691008418421 | epot = -15.6826013219377 | etot = -14.6424332456608 -804000 ekin = 0.285110541457613 | erot = 0.797588259155307 | epot = -15.7251320464044 | etot = -14.6424332457915 -805000 ekin = 0.297723982505881 | erot = 0.820882528796191 | epot = -15.7610397572058 | etot = -14.6424332459037 -806000 ekin = 0.306666387686681 | erot = 0.839373432909927 | epot = -15.7884730665872 | etot = -14.6424332459906 -807000 ekin = 0.31150697555513 | erot = 0.852035914442321 | epot = -15.8059761360442 | etot = -14.6424332460468 -808000 ekin = 0.312045176252278 | erot = 0.858093398524838 | epot = -15.8125718208465 | etot = -14.6424332460693 -809000 ekin = 0.308306642386273 | erot = 0.857071970755581 | epot = -15.8078118591994 | etot = -14.6424332460575 -810000 ekin = 0.300527220558769 | erot = 0.848831113926185 | epot = -15.7917915804976 | etot = -14.6424332460127 -811000 ekin = 0.289127204418015 | erot = 0.833569138620148 | epot = -15.7651295889766 | etot = -14.6424332459384 -812000 ekin = 0.274678427598496 | erot = 0.811804116491607 | epot = -15.7289157899298 | etot = -14.6424332458397 -813000 ekin = 0.257866835579426 | erot = 0.784333459541846 | epot = -15.684633540844 | etot = -14.6424332457228 -814000 ekin = 0.23945308058931 | erot = 0.752176980196106 | epot = -15.63406330638 | etot = -14.6424332455946 -815000 ekin = 0.220233415146519 | erot = 0.716509170266752 | epot = -15.5791758308753 | etot = -14.642433245462 -816000 ekin = 0.201002751041399 | erot = 0.678586569748396 | epot = -15.5220225661216 | etot = -14.6424332453318 -817000 ekin = 0.18252126107505 | erot = 0.639675603865343 | epot = -15.4646301101503 | etot = -14.6424332452099 -818000 ekin = 0.165485401522846 | erot = 0.600985363831713 | epot = -15.4089040104561 | etot = -14.6424332451015 -819000 ekin = 0.150503789775747 | erot = 0.563608719249245 | epot = -15.3565457540357 | etot = -14.6424332450107 -820000 ekin = 0.138078032174272 | erot = 0.528474068971833 | epot = -15.3089853460868 | etot = -14.6424332449407 -821000 ekin = 0.128588386726511 | erot = 0.496309093116561 | epot = -15.2673307247364 | etot = -14.6424332448933 -822000 ekin = 0.122284066133867 | erot = 0.467617125513717 | epot = -15.2323344365172 | etot = -14.6424332448696 -823000 ekin = 0.119278020922156 | erot = 0.442666228475767 | epot = -15.2043774942676 | etot = -14.6424332448697 -824000 ekin = 0.11954615860232 | erot = 0.421490682734675 | epot = -15.1834700862293 | etot = -14.6424332448923 -825000 ekin = 0.122931110514063 | erot = 0.403904342218782 | epot = -15.1692686976681 | etot = -14.6424332449353 -826000 ekin = 0.129150803764736 | erot = 0.389525074994087 | epot = -15.1611091237546 | etot = -14.6424332449958 -827000 ekin = 0.13781217640048 | erot = 0.377809252263739 | epot = -15.1580546737341 | etot = -14.6424332450699 -828000 ekin = 0.148430331610552 | erot = 0.368094906955303 | epot = -15.1589584837189 | etot = -14.642433245153 -829000 ekin = 0.160453205764678 | erot = 0.359651737503965 | epot = -15.1625381885083 | etot = -14.6424332452397 -830000 ekin = 0.173291382900488 | erot = 0.351735589536941 | epot = -15.1674602177616 | etot = -14.6424332453242 -831000 ekin = 0.186352012967306 | erot = 0.343644456321439 | epot = -15.1724297146895 | etot = -14.6424332454008 -832000 ekin = 0.199074924610257 | erot = 0.334772487912775 | epot = -15.1762806579872 | etot = -14.6424332454642 -833000 ekin = 0.21096808488557 | erot = 0.324658115180945 | epot = -15.1780594455761 | etot = -14.6424332455096 -834000 ekin = 0.221638757262048 | erot = 0.313022323435154 | epot = -15.1770943262313 | etot = -14.6424332455341 -835000 ekin = 0.230816330006817 | erot = 0.299793483320239 | epot = -15.1730430588632 | etot = -14.6424332455362 -836000 ekin = 0.238363132178598 | erot = 0.285116039955304 | epot = -15.1659124176506 | etot = -14.6424332455167 -837000 ekin = 0.244270841534601 | erot = 0.269341751255032 | epot = -15.1560458382682 | etot = -14.6424332454786 -838000 ekin = 0.248642320238311 | erot = 0.253003904100191 | epot = -15.1440794697648 | etot = -14.6424332454263 -839000 ekin = 0.251661569329026 | erot = 0.236776758984402 | epot = -15.1308715736792 | etot = -14.6424332453657 -840000 ekin = 0.253557306828186 | erot = 0.221424057159563 | epot = -15.1174146092908 | etot = -14.6424332453031 -841000 ekin = 0.254567562695226 | erot = 0.207741475742368 | epot = -15.1047422836813 | etot = -14.6424332452437 -842000 ekin = 0.254912814680658 | erot = 0.196498262353642 | epot = -15.0938443222261 | etot = -14.6424332451918 -843000 ekin = 0.254783130761356 | erot = 0.188382921786835 | epot = -15.0855992976984 | etot = -14.6424332451502 -844000 ekin = 0.254340789692271 | erot = 0.183956927272144 | epot = -15.0807309620841 | etot = -14.6424332451197 -845000 ekin = 0.253734932885291 | erot = 0.183619247980767 | epot = -15.0797874259665 | etot = -14.6424332451004 -846000 ekin = 0.253120504189352 | erot = 0.187583282240028 | epot = -15.083137031521 | etot = -14.6424332450917 -847000 ekin = 0.252671650081555 | erot = 0.195866742639204 | epot = -15.0909716378138 | etot = -14.6424332450931 -848000 ekin = 0.252580915304149 | erot = 0.20829422246311 | epot = -15.1033083828722 | etot = -14.6424332451049 -849000 ekin = 0.253039966843155 | erot = 0.224511555531671 | epot = -15.1199847675026 | etot = -14.6424332451278 -850000 ekin = 0.254204001794827 | erot = 0.244010590097553 | epot = -15.1406478370548 | etot = -14.6424332451625 -851000 ekin = 0.256148339024765 | erot = 0.266162563602365 | epot = -15.1647441478362 | etot = -14.6424332452091 -852000 ekin = 0.258829686440353 | erot = 0.290257858698016 | epot = -15.1915207904047 | etot = -14.6424332452664 -853000 ekin = 0.262064657830116 | erot = 0.315549558167712 | epot = -15.2200474613291 | etot = -14.6424332453313 -854000 ekin = 0.265534116125784 | erot = 0.341297947736661 | epot = -15.2492653092617 | etot = -14.6424332453992 -855000 ekin = 0.268815174658043 | erot = 0.366813004431579 | epot = -15.2780614245539 | etot = -14.6424332454642 -856000 ekin = 0.271435486960036 | erot = 0.391492007902628 | epot = -15.3053607403828 | etot = -14.6424332455201 -857000 ekin = 0.272939108069001 | erot = 0.414849750475152 | epot = -15.3302221041057 | etot = -14.6424332455615 -858000 ekin = 0.272951155045922 | erot = 0.43653939069034 | epot = -15.3519237913207 | etot = -14.6424332455845 -859000 ekin = 0.271229880682349 | erot = 0.45636275006221 | epot = -15.3700258763315 | etot = -14.6424332455869 -860000 ekin = 0.267698633839169 | erot = 0.474269718464024 | epot = -15.3844015978727 | etot = -14.6424332455695 -861000 ekin = 0.262455001757241 | erot = 0.49034731601152 | epot = -15.3952355633029 | etot = -14.6424332455341 -862000 ekin = 0.25575879717988 | erot = 0.504799761302853 | epot = -15.4029918039674 | etot = -14.6424332454846 -863000 ekin = 0.248003564343274 | erot = 0.51792153281644 | epot = -15.4083583425854 | etot = -14.6424332454256 -864000 ekin = 0.239677655585274 | erot = 0.530065823507129 | epot = -15.4121767244547 | etot = -14.6424332453623 -865000 ekin = 0.231320889444316 | erot = 0.541610953537655 | epot = -15.4153650882814 | etot = -14.6424332452994 -866000 ekin = 0.223481813673762 | erot = 0.552927233334676 | epot = -15.4188422922498 | etot = -14.6424332452414 -867000 ekin = 0.216679174488042 | erot = 0.564346499434233 | epot = -15.4234589191143 | etot = -14.642433245192 -868000 ekin = 0.211369750013041 | erot = 0.576136138939756 | epot = -15.4299391341068 | etot = -14.642433245154 -869000 ekin = 0.207923502302012 | erot = 0.588478941151288 | epot = -15.4388356885826 | etot = -14.6424332451293 -870000 ekin = 0.206606152993218 | erot = 0.601459626889061 | epot = -15.4504990250012 | etot = -14.6424332451189 -871000 ekin = 0.207568796750693 | erot = 0.615058451103092 | epot = -15.4650604929769 | etot = -14.6424332451232 -872000 ekin = 0.210843969893697 | erot = 0.629151875755849 | epot = -15.4824290907908 | etot = -14.6424332451412 -873000 ekin = 0.216347593110921 | erot = 0.643519970828816 | epot = -15.5023008091116 | etot = -14.6424332451719 -874000 ekin = 0.223886305135079 | erot = 0.657859909724887 | epot = -15.5241794600731 | etot = -14.6424332452131 -875000 ekin = 0.233169807545165 | erot = 0.671804662204345 | epot = -15.5474077150121 | etot = -14.6424332452626 -876000 ekin = 0.243827877956283 | erot = 0.684945735792735 | epot = -15.5712068590662 | etot = -14.6424332453172 -877000 ekin = 0.255431632539533 | erot = 0.69685856734687 | epot = -15.59472344526 | etot = -14.6424332453736 -878000 ekin = 0.267518408507977 | erot = 0.707128927380794 | epot = -15.6170805813173 | etot = -14.6424332454285 -879000 ekin = 0.279619300255103 | erot = 0.715378495713086 | epot = -15.6374310414467 | etot = -14.6424332454785 -880000 ekin = 0.291287955018077 | erot = 0.721287639191124 | epot = -15.6550088397298 | etot = -14.6424332455206 -881000 ekin = 0.302128778463813 | erot = 0.724613422802814 | epot = -15.6691754468188 | etot = -14.6424332455522 -882000 ekin = 0.311822304069663 | erot = 0.725201068169202 | epot = -15.6794566178107 | etot = -14.6424332455718 -883000 ekin = 0.320145243790182 | erot = 0.722987481096826 | epot = -15.6855659704656 | etot = -14.6424332455786 -884000 ekin = 0.326982762202934 | erot = 0.717996120152177 | epot = -15.6874121279285 | etot = -14.6424332455734 -885000 ekin = 0.332330882217903 | erot = 0.710323349665429 | epot = -15.6850874774411 | etot = -14.6424332455577 -886000 ekin = 0.3362876733376 | erot = 0.700117442969925 | epot = -15.6788383618422 | etot = -14.6424332455347 -887000 ekin = 0.339032964159152 | erot = 0.687552454430956 | epot = -15.669018664098 | etot = -14.6424332455079 -888000 ekin = 0.340797654552513 | erot = 0.672800100939676 | epot = -15.6560310009738 | etot = -14.6424332454816 -889000 ekin = 0.34182510616745 | erot = 0.656003407096659 | epot = -15.6402617587242 | etot = -14.6424332454601 -890000 ekin = 0.342328347583626 | erot = 0.637256013160498 | epot = -15.6220176061908 | etot = -14.6424332454466 -891000 ekin = 0.342447730500156 | erot = 0.616590618565209 | epot = -15.6014715945095 | etot = -14.6424332454441 -892000 ekin = 0.342214057419173 | erot = 0.593979026501716 | epot = -15.5786263293744 | etot = -14.6424332454535 -893000 ekin = 0.341522004916655 | erot = 0.569344767729282 | epot = -15.5533000181202 | etot = -14.6424332454743 -894000 ekin = 0.340117934122973 | erot = 0.542587519912699 | epot = -15.5251386995399 | etot = -14.6424332455043 -895000 ekin = 0.337605044786591 | erot = 0.513616778977829 | epot = -15.4936550693041 | etot = -14.6424332455397 -896000 ekin = 0.333467462875004 | erot = 0.482390775172149 | epot = -15.4582914836226 | etot = -14.6424332455754 -897000 ekin = 0.327113397523287 | erot = 0.448955709001752 | epot = -15.4185023521305 | etot = -14.6424332456055 -898000 ekin = 0.317936017621248 | erot = 0.413480165458506 | epot = -15.3738494287033 | etot = -14.6424332456235 -899000 ekin = 0.305389123795995 | erot = 0.376280077469328 | epot = -15.3241024468887 | etot = -14.6424332456234 -900000 ekin = 0.289072881395205 | erot = 0.33783075231933 | epot = -15.2693368793137 | etot = -14.6424332455992 -901000 ekin = 0.268822686259722 | erot = 0.298764046957525 | epot = -15.210019978764 | etot = -14.6424332455467 -902000 ekin = 0.244791653969059 | erot = 0.259850521118117 | epot = -15.1470754205508 | etot = -14.6424332454636 -903000 ekin = 0.217514571462647 | erot = 0.221968047210559 | epot = -15.0819158640231 | etot = -14.6424332453499 -904000 ekin = 0.187939204411547 | erot = 0.186059692012671 | epot = -15.0164321416336 | etot = -14.6424332452094 -905000 ekin = 0.157410847731421 | erot = 0.153084564883885 | epot = -14.9529286576649 | etot = -14.6424332450496 -906000 ekin = 0.127599356271486 | erot = 0.123965703545322 | epot = -14.8939983046986 | etot = -14.6424332448818 -907000 ekin = 0.100365589130874 | erot = 0.0995389863896986 | epot = -14.8423378202417 | etot = -14.6424332447211 -908000 ekin = 0.0775759855947723 | erot = 0.0805066337401136 | epot = -14.8005158639184 | etot = -14.6424332445836 -909000 ekin = 0.0608876950035596 | erot = 0.0673982354566904 | epot = -14.7707191749448 | etot = -14.6424332444846 -910000 ekin = 0.0515382922990323 | erot = 0.0605415547705503 | epot = -14.754513091506 | etot = -14.6424332444364 -911000 ekin = 0.0501789452912214 | erot = 0.0600446989619074 | epot = -14.7526568886984 | etot = -14.6424332444452 -912000 ekin = 0.0567846925756438 | erot = 0.0657906450220636 | epot = -14.7650085821077 | etot = -14.64243324451 -913000 ekin = 0.0706603747975919 | erot = 0.0774445361854764 | epot = -14.7905381556062 | etot = -14.6424332446231 -914000 ekin = 0.0905398584143928 | erot = 0.09447356942817 | epot = -14.8274466726137 | etot = -14.6424332447712 -915000 ekin = 0.114756144633922 | erot = 0.116178630204486 | epot = -14.8733680197766 | etot = -14.6424332449382 -916000 ekin = 0.1414470434077 | erot = 0.141736093135148 | epot = -14.9256163816507 | etot = -14.6424332451079 -917000 ekin = 0.168758535424857 | erot = 0.170247440483861 | epot = -14.9814392211747 | etot = -14.642433245266 -918000 ekin = 0.195014913443985 | erot = 0.200793639362916 | epot = -15.0382417982087 | etot = -14.6424332454018 -919000 ekin = 0.218837422087163 | erot = 0.232490666329869 | epot = -15.0937613339254 | etot = -14.6424332455083 -920000 ekin = 0.239206641026251 | erot = 0.264542267085451 | epot = -15.1461821536942 | etot = -14.6424332455825 -921000 ekin = 0.255474577150147 | erot = 0.296286050795695 | epot = -15.1941938735699 | etot = -14.6424332456241 -922000 ekin = 0.267338631216215 | erot = 0.3272293631989 | epot = -15.2370012400505 | etot = -14.6424332456354 -923000 ekin = 0.274791412213643 | erot = 0.357072039931594 | epot = -15.2742966977653 | etot = -14.6424332456201 -924000 ekin = 0.278059017514867 | erot = 0.385714059427163 | epot = -15.3062063225251 | etot = -14.642433245583 -925000 ekin = 0.277537405166003 | erot = 0.413247220090432 | epot = -15.3332178707861 | etot = -14.6424332455297 -926000 ekin = 0.273733135235186 | erot = 0.439931173656859 | epot = -15.3560975543577 | etot = -14.6424332454656 -927000 ekin = 0.2672118596377 | erot = 0.466155363878069 | epot = -15.3758004689124 | etot = -14.6424332453966 -928000 ekin = 0.258555847531663 | erot = 0.492389553498773 | epot = -15.3933786463588 | etot = -14.6424332453284 -929000 ekin = 0.24833056788698 | erot = 0.519126582978183 | epot = -15.4098903961313 | etot = -14.6424332452661 -930000 ekin = 0.237059747160854 | erot = 0.546821711628368 | epot = -15.4263147040038 | etot = -14.6424332452146 -931000 ekin = 0.225208144800208 | erot = 0.575833282920124 | epot = -15.443474672898 | etot = -14.6424332451776 -932000 ekin = 0.213171319360021 | erot = 0.606369490848263 | epot = -15.4619740553664 | etot = -14.6424332451581 -933000 ekin = 0.201271722990002 | erot = 0.638445690375275 | epot = -15.4821506585228 | etot = -14.6424332451576 -934000 ekin = 0.1897604601043 | erot = 0.671856006695392 | epot = -15.5040497119758 | etot = -14.6424332451761 -935000 ekin = 0.178823941832683 | erot = 0.706161996583481 | epot = -15.5274191836287 | etot = -14.6424332452125 -936000 ekin = 0.168594479109542 | erot = 0.740699865833205 | epot = -15.5517275902069 | etot = -14.6424332452642 -937000 ekin = 0.159163635629853 | erot = 0.774606336201985 | epot = -15.5762032171592 | etot = -14.6424332453274 -938000 ekin = 0.150596971910365 | erot = 0.806861786792148 | epot = -15.5998920040998 | etot = -14.6424332453973 -939000 ekin = 0.142948711628503 | erot = 0.836347883522741 | epot = -15.6217298406201 | etot = -14.6424332454689 -940000 ekin = 0.136274889167954 | erot = 0.861915676025228 | epot = -15.6406238107298 | etot = -14.6424332455366 -941000 ekin = 0.130643703196503 | erot = 0.882459199117352 | epot = -15.6555361479093 | etot = -14.6424332455954 -942000 ekin = 0.126142088159133 | erot = 0.896989065169588 | epot = -15.6655643989696 | etot = -14.6424332456409 -943000 ekin = 0.122877886109422 | erot = 0.904700444356994 | epot = -15.6700115761358 | etot = -14.6424332456694 -944000 ekin = 0.120977407412092 | erot = 0.905030230235766 | epot = -15.6684408833268 | etot = -14.6424332456789 -945000 ekin = 0.120578563691415 | erot = 0.897699054745272 | epot = -15.6607108641053 | etot = -14.6424332456687 -946000 ekin = 0.121820103594848 | erot = 0.882735070928782 | epot = -15.6469884201628 | etot = -14.6424332456392 -947000 ekin = 0.12482776113095 | erot = 0.860477935597256 | epot = -15.6277389423208 | etot = -14.6424332455926 -948000 ekin = 0.129698334170892 | erot = 0.831563037039252 | epot = -15.6036946167425 | etot = -14.6424332455323 -949000 ekin = 0.136482857560577 | erot = 0.79688755472377 | epot = -15.575803657747 | etot = -14.6424332454626 -950000 ekin = 0.145170138933631 | erot = 0.757561255989922 | epot = -15.5451646403118 | etot = -14.6424332453883 -951000 ekin = 0.155672002997439 | erot = 0.714845916095212 | epot = -15.5129511644071 | etot = -14.6424332453145 -952000 ekin = 0.167811650838207 | erot = 0.670087833251298 | epot = -15.4803327293357 | etot = -14.6424332452462 -953000 ekin = 0.181316579472716 | erot = 0.624648095212403 | epot = -15.448397919873 | etot = -14.6424332451879 -954000 ekin = 0.195817500701975 | erot = 0.579835080695394 | epot = -15.4180858265403 | etot = -14.642433245143 -955000 ekin = 0.210854606876723 | erot = 0.536843219767467 | epot = -15.3901310717581 | etot = -14.6424332451139 -956000 ekin = 0.225892299836499 | erot = 0.496701376789209 | epot = -15.3650269217274 | etot = -14.6424332451017 -957000 ekin = 0.240343066496853 | erot = 0.460233438090621 | epot = -15.3430097496933 | etot = -14.6424332451058 -958000 ekin = 0.253600493836736 | erot = 0.42803284988996 | epot = -15.3240665888511 | etot = -14.6424332451244 -959000 ekin = 0.26508043374485 | erot = 0.400452005454048 | epot = -15.3079656843528 | etot = -14.6424332451539 -960000 ekin = 0.274268068126471 | erot = 0.377606549444118 | epot = -15.2943078627606 | etot = -14.6424332451901 -961000 ekin = 0.280767177999 | erot = 0.359393861243669 | epot = -15.2825942844703 | etot = -14.6424332452277 -962000 ekin = 0.284346484058602 | erot = 0.345524198810441 | epot = -15.2723039281306 | etot = -14.6424332452616 -963000 ekin = 0.284976816085034 | erot = 0.335562232323024 | epot = -15.2629722936952 | etot = -14.6424332452871 -964000 ekin = 0.282852494243522 | erot = 0.32897598649096 | epot = -15.2542617260352 | etot = -14.6424332453007 -965000 ekin = 0.278391086611738 | erot = 0.325189577593378 | epot = -15.2460139095058 | etot = -14.6424332453007 -966000 ekin = 0.272207924676691 | erot = 0.323635640146036 | epot = -15.2382768101097 | etot = -14.642433245287 -967000 ekin = 0.265065367869027 | erot = 0.323803079983457 | epot = -15.2313016931143 | etot = -14.6424332452618 -968000 ekin = 0.257801293713719 | erot = 0.325275872287662 | epot = -15.2255104112302 | etot = -14.6424332452289 -969000 ekin = 0.251245661475449 | erot = 0.327759142574007 | epot = -15.2214380492423 | etot = -14.6424332451928 -970000 ekin = 0.246137008995739 | erot = 0.331089781179757 | epot = -15.2196600353342 | etot = -14.6424332451587 -971000 ekin = 0.243051319619966 | erot = 0.33523032566459 | epot = -15.2207148904156 | etot = -14.642433245131 -972000 ekin = 0.242353409643608 | erot = 0.340246678804723 | epot = -15.2250333335617 | etot = -14.6424332451134 -973000 ekin = 0.244176338168007 | erot = 0.346272190711145 | epot = -15.2328817739873 | etot = -14.6424332451082 -974000 ekin = 0.248428661663755 | erot = 0.353462430362483 | epot = -15.2443243371428 | etot = -14.6424332451165 -975000 ekin = 0.254824314808551 | erot = 0.361946299431228 | epot = -15.2592038593783 | etot = -14.6424332451385 -976000 ekin = 0.262926848825407 | erot = 0.371779749930384 | epot = -15.2771398439293 | etot = -14.6424332451735 -977000 ekin = 0.272199235334814 | erot = 0.382908123264365 | epot = -15.297540603819 | etot = -14.6424332452198 -978000 ekin = 0.282052066854459 | erot = 0.395142048097357 | epot = -15.3196273602271 | etot = -14.6424332452753 -979000 ekin = 0.291885751915387 | erot = 0.408150081470895 | epot = -15.3424690787234 | etot = -14.6424332453371 -980000 ekin = 0.30112508378997 | erot = 0.421469125221684 | epot = -15.3650274544136 | etot = -14.642433245402 -981000 ekin = 0.309246535916074 | erot = 0.434531423654951 | epot = -15.3862112050371 | etot = -14.642433245466 -982000 ekin = 0.315799497488349 | erot = 0.44670496561477 | epot = -15.4049377086282 | etot = -14.6424332455251 -983000 ekin = 0.320422573217601 | erot = 0.457342632741541 | epot = -15.4201984515344 | etot = -14.6424332455753 -984000 ekin = 0.322855465254285 | erot = 0.465834622596771 | epot = -15.4311233334638 | etot = -14.6424332456128 -985000 ekin = 0.32294630247049 | erot = 0.471658590971291 | epot = -15.4370381390766 | etot = -14.6424332456348 -986000 ekin = 0.320653917800856 | erot = 0.474422556587777 | epot = -15.4375097200284 | etot = -14.6424332456398 -987000 ekin = 0.316044627357359 | erot = 0.47389675551299 | epot = -15.4323746284975 | etot = -14.6424332456271 -988000 ekin = 0.309283477264266 | erot = 0.470032116942702 | epot = -15.4217488398045 | etot = -14.6424332455975 -989000 ekin = 0.300620522165247 | erot = 0.462964620619614 | epot = -15.4060183883377 | etot = -14.6424332455528 -990000 ekin = 0.290373280687973 | erot = 0.453006262992725 | epot = -15.3858127891764 | etot = -14.6424332454957 -991000 ekin = 0.278906915703279 | erot = 0.440624526217148 | epot = -15.3619646873498 | etot = -14.6424332454294 -992000 ekin = 0.266613826413674 | erot = 0.42641300688918 | epot = -15.3354600786602 | etot = -14.6424332453573 -993000 ekin = 0.253894212446015 | erot = 0.411056197522459 | epot = -15.3073836552517 | etot = -14.6424332452832 -994000 ekin = 0.241138837000525 | erot = 0.395291372386185 | epot = -15.2788634545968 | etot = -14.6424332452101 -995000 ekin = 0.228714768908315 | erot = 0.37987020785268 | epot = -15.2510182219022 | etot = -14.6424332451412 -996000 ekin = 0.216954417472588 | erot = 0.365522282704471 | epot = -15.224909945256 | etot = -14.6424332450789 -997000 ekin = 0.206147766458975 | erot = 0.352922066135133 | epot = -15.2015030776194 | etot = -14.6424332450253 -998000 ekin = 0.196537413161466 | erot = 0.342660495987147 | epot = -15.1816311541304 | etot = -14.6424332449818 -999000 ekin = 0.188315843917223 | erot = 0.335221830000783 | epot = -15.1659709188674 | etot = -14.6424332449494 -1000000 ekin = 0.181624323072292 | erot = 0.330966139643599 | epot = -15.155023707645 | etot = -14.6424332449291 - 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -0.00017938261 -Loop time of 20.6222 on 1 procs for 1000000 steps with 10 atoms - -Performance: 41896.597 tau/day, 48491.432 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 | 16.511 | 16.511 | 16.511 | 0.0 | 80.07 -Bond | 0.67362 | 0.67362 | 0.67362 | 0.0 | 3.27 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.28264 | 0.28264 | 0.28264 | 0.0 | 1.37 -Output | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.00 -Modify | 2.735 | 2.735 | 2.735 | 0.0 | 13.26 -Other | | 0.4197 | | | 2.04 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 43 ave 43 max 43 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 43 -Ave neighs/atom = 4.3 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 deleted file mode 100644 index ba8d099913..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 +++ /dev/null @@ -1,1161 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -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.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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 = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 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 -Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450840756 | erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.017388811129498 | erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136422 | erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948555727 | erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.0483950557190949 | erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336919856 | erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406439518 | erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563084574 | erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398 -11000 ekin = 0.0965486715044103 | erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229 -12000 ekin = 0.107221466282716 | erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598 -13000 ekin = 0.116672809719361 | erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627 -14000 ekin = 0.124654073730849 | erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151 -15000 ekin = 0.130983939684084 | erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544 -16000 ekin = 0.135553354544703 | erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804 -17000 ekin = 0.138326263958104 | erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936 -18000 ekin = 0.139336096663942 | erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954 -19000 ekin = 0.138678360045107 | erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878 -20000 ekin = 0.136500074655344 | erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773 -21000 ekin = 0.13298706528568 | erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533 -22000 ekin = 0.128350288213599 | erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311 -23000 ekin = 0.122812385135574 | erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083 -24000 ekin = 0.116595521408358 | erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863 -25000 ekin = 0.109911323474882 | erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662 -26000 ekin = 0.102953426207684 | erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483 -27000 ekin = 0.0958928250746602 | erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326 -28000 ekin = 0.08887594109497 | erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186 -29000 ekin = 0.0820250748771992 | erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058 -30000 ekin = 0.0754407616837525 | erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933 -31000 ekin = 0.0692054432607511 | erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803 -32000 ekin = 0.0633878377974532 | erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661 -33000 ekin = 0.0580474070866977 | erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502 -34000 ekin = 0.0532383791882916 | erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322 -35000 ekin = 0.0490128758302373 | erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122 -36000 ekin = 0.0454228081405034 | erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908 -37000 ekin = 0.0425203357170931 | erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687 -38000 ekin = 0.0403568280944582 | erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467 -39000 ekin = 0.0389804214208553 | erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262 -40000 ekin = 0.0384324238853386 | erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083 -41000 ekin = 0.0387429860406854 | erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944 -42000 ekin = 0.0399266053637397 | erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857 -43000 ekin = 0.041978156101278 | erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831 -44000 ekin = 0.044870189409001 | erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868 -45000 ekin = 0.0485521857416513 | erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397 -46000 ekin = 0.0529522094038552 | erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127 -47000 ekin = 0.0579809824244721 | erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323 -48000 ekin = 0.0635377846502182 | erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539 -49000 ekin = 0.0695169124467202 | erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756 -50000 ekin = 0.0758129058465097 | erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953 -51000 ekin = 0.0823226638652294 | erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512 -52000 ekin = 0.0889431481344998 | erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525 -53000 ekin = 0.0955646689265025 | erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345 -54000 ekin = 0.10206147751016 | erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414 -55000 ekin = 0.108282960174665 | erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461 -56000 ekin = 0.114049426282277 | erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486 -57000 ekin = 0.119155806187163 | erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488 -58000 ekin = 0.123384552305545 | erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454 -59000 ekin = 0.126526300954853 | erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371 -60000 ekin = 0.128404399836229 | erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227 -61000 ekin = 0.128898142361897 | erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018 -62000 ekin = 0.127959880289726 | erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752 -63000 ekin = 0.125622870624277 | erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444 -64000 ekin = 0.121999044842466 | erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105 -65000 ekin = 0.117268056618551 | erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772 -66000 ekin = 0.11166038525652 | erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464 -67000 ekin = 0.105437746904482 | erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204 -68000 ekin = 0.0988737375602389 | erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005 -69000 ekin = 0.0922368286498126 | erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876 -70000 ekin = 0.0857769015271899 | erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819 -71000 ekin = 0.0797156921641249 | erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831 -72000 ekin = 0.0742409440407228 | erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906 -73000 ekin = 0.069503749870388 | erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033 -74000 ekin = 0.065618449742691 | erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199 -75000 ekin = 0.0626644690394284 | erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339 -76000 ekin = 0.0606895535091863 | erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594 -77000 ekin = 0.0597139401241188 | erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792 -78000 ekin = 0.0597350629875199 | erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975 -79000 ekin = 0.0607324264361021 | erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131 -80000 ekin = 0.0626722904954161 | erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251 -81000 ekin = 0.0655118235331528 | erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329 -82000 ekin = 0.0692024020836604 | erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366 -83000 ekin = 0.0736917936904884 | erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363 -84000 ekin = 0.0789250526542207 | erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329 -85000 ekin = 0.0848440878742484 | erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273 -86000 ekin = 0.0913860133243867 | erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207 -87000 ekin = 0.0984805441186007 | erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146 -88000 ekin = 0.106046830302566 | erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099 -89000 ekin = 0.113990204125935 | erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408 -90000 ekin = 0.122199339149549 | erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094 -91000 ekin = 0.130544275968789 | erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146 -92000 ekin = 0.138875666145969 | erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238 -93000 ekin = 0.14702544061161 | erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369 -94000 ekin = 0.154808946844654 | erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535 -95000 ekin = 0.162028449598908 | erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732 -96000 ekin = 0.168477779664562 | erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953 -97000 ekin = 0.173947863023519 | erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194 -98000 ekin = 0.178232875001165 | erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449 -99000 ekin = 0.181136831923469 | erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711 -100000 ekin = 0.182480533640974 | erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974 -101000 ekin = 0.182108871449632 | erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232 -102000 ekin = 0.179898581168339 | erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474 -103000 ekin = 0.17576651760657 | erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693 -104000 ekin = 0.169678431534372 | erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874 -105000 ekin = 0.161658036036246 | erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005 -106000 ekin = 0.151795867650305 | erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071 -107000 ekin = 0.140257112952978 | erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061 -108000 ekin = 0.127287240201874 | erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966 -109000 ekin = 0.113214025491877 | erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678 -110000 ekin = 0.0984444823817425 | erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505 -111000 ekin = 0.0834553769378644 | erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151 -112000 ekin = 0.0687764915886182 | erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734 -113000 ekin = 0.0549665904044371 | erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279 -114000 ekin = 0.04258305831357 | erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815 -115000 ekin = 0.0321472802146729 | erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374 -116000 ekin = 0.0241087780358441 | erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986 -117000 ekin = 0.0188117102739907 | erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678 -118000 ekin = 0.0164673894168237 | erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468 -119000 ekin = 0.0171359296540399 | erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364 -120000 ekin = 0.0207190822436548 | erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366 -121000 ekin = 0.0269649552324778 | erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462 -122000 ekin = 0.0354839220302051 | erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634 -123000 ekin = 0.0457738626455503 | erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859 -124000 ekin = 0.0572521324300892 | erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111 -125000 ekin = 0.0692913736007693 | erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362 -126000 ekin = 0.0812564128179015 | erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587 -127000 ekin = 0.0925398817831139 | erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766 -128000 ekin = 0.102594692019405 | erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881 -129000 ekin = 0.110961953874467 | erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919 -130000 ekin = 0.117293279473242 | erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874 -131000 ekin = 0.121366644775211 | erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746 -132000 ekin = 0.123095155540088 | erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539 -133000 ekin = 0.122528239671731 | erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262 -134000 ekin = 0.119845042601891 | erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933 -135000 ekin = 0.115340171967418 | erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357 -136000 ekin = 0.109402419285639 | erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199 -137000 ekin = 0.102487634022662 | erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843 -138000 ekin = 0.0950874634054098 | erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528 -139000 ekin = 0.0876961121518108 | erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281 -140000 ekin = 0.0807775418435451 | erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119 -141000 ekin = 0.0747355681580393 | erot = 0.506876770810791 | epot = -15.2240455841751 | etot = -14.6424332452063 -142000 ekin = 0.0698891098451726 | erot = 0.521800821241339 | epot = -15.2341231762987 | etot = -14.6424332452121 -143000 ekin = 0.0664544171867034 | erot = 0.538881922426252 | epot = -15.247769584843 | etot = -14.64243324523 -144000 ekin = 0.064535510469277 | erot = 0.557729316021967 | epot = -15.2646980717509 | etot = -14.6424332452596 -145000 ekin = 0.0641233595163659 | erot = 0.577881111413926 | epot = -15.2844377162305 | etot = -14.6424332453002 -146000 ekin = 0.065103607751629 | erot = 0.598810893852487 | epot = -15.3063477469542 | etot = -14.6424332453501 -147000 ekin = 0.0672719578975296 | erot = 0.619936843682188 | epot = -15.3296420469869 | etot = -14.6424332454072 -148000 ekin = 0.0703557492694474 | erot = 0.64063353819095 | epot = -15.3534225329292 | etot = -14.6424332454688 -149000 ekin = 0.0740398128645644 | erot = 0.660246523237392 | epot = -15.3767195816342 | etot = -14.6424332455323 -150000 ekin = 0.0779944201062649 | erot = 0.67810959037558 | epot = -15.3985372560763 | etot = -14.6424332455945 -151000 ekin = 0.0819030604176924 | erot = 0.693564488647308 | epot = -15.4179007947176 | etot = -14.6424332456526 -152000 ekin = 0.0854878938557652 | erot = 0.705982563002958 | epot = -15.4339037025624 | etot = -14.6424332457037 -153000 ekin = 0.0885310147333713 | erot = 0.714787575381071 | epot = -15.4457518358598 | etot = -14.6424332457454 -154000 ekin = 0.0908901012892559 | erot = 0.719478762726488 | epot = -15.4528021097913 | etot = -14.6424332457756 -155000 ekin = 0.0925075703719017 | erot = 0.719653046096719 | epot = -15.4545938622615 | etot = -14.6424332457929 -156000 ekin = 0.0934129479732407 | erot = 0.715025243753081 | epot = -15.4508714375228 | etot = -14.6424332457965 -157000 ekin = 0.0937187435781918 | erot = 0.70544516394557 | epot = -15.4415971533099 | etot = -14.6424332457861 -158000 ekin = 0.093610618539412 | erot = 0.690910554325135 | epot = -15.4269544186267 | etot = -14.6424332457622 -159000 ekin = 0.093333017400989 | erot = 0.671575051659432 | epot = -15.4073413147861 | etot = -14.6424332457257 -160000 ekin = 0.0931716565239226 | erot = 0.647750492120542 | epot = -15.3833553943224 | etot = -14.642433245678 -161000 ekin = 0.0934343296226242 | erot = 0.619903194016743 | epot = -15.3557707692603 | etot = -14.6424332456209 -162000 ekin = 0.0944314104796886 | erot = 0.588644098980031 | epot = -15.3255087550164 | etot = -14.6424332455567 -163000 ekin = 0.0964572425730171 | erot = 0.554712943454593 | epot = -15.2936034315153 | etot = -14.6424332454877 -164000 ekin = 0.0997733472794941 | erot = 0.518956918562839 | epot = -15.2611635112587 | etot = -14.6424332454164 -165000 ekin = 0.10459410201863 | erot = 0.482304549423526 | epot = -15.2293318967876 | etot = -14.6424332453454 -166000 ekin = 0.111075276514836 | erot = 0.445735768513645 | epot = -15.1992442903058 | etot = -14.6424332452774 -167000 ekin = 0.119305597512064 | erot = 0.410249354729672 | epot = -15.1719881974565 | etot = -14.6424332452148 -168000 ekin = 0.129301354723501 | erot = 0.376829046180125 | epot = -15.1485636460635 | etot = -14.6424332451599 -169000 ekin = 0.141003965788129 | erot = 0.346409702528434 | epot = -15.1298469134313 | etot = -14.6424332451147 -170000 ekin = 0.154280377438315 | erot = 0.319844892419163 | epot = -15.1165585149384 | etot = -14.642433245081 -171000 ekin = 0.168926178619937 | erot = 0.297877221607912 | epot = -15.1092366452878 | etot = -14.64243324506 -172000 ekin = 0.184671319362945 | erot = 0.281112611137957 | epot = -15.1082171755535 | etot = -14.6424332450526 -173000 ekin = 0.201188345435608 | erot = 0.269999595570643 | epot = -15.1136211860654 | etot = -14.6424332450591 -174000 ekin = 0.218103052205593 | erot = 0.264814547402958 | epot = -15.1253508446879 | etot = -14.6424332450793 -175000 ekin = 0.235007413034248 | erot = 0.26565354594967 | epot = -15.1430942040961 | etot = -14.6424332451122 -176000 ekin = 0.251474534266605 | erot = 0.272431389431399 | epot = -15.1663391688545 | etot = -14.6424332451565 -177000 ekin = 0.267075225142185 | erot = 0.284887984977542 | epot = -15.1943964553297 | etot = -14.64243324521 -178000 ekin = 0.281395553894086 | erot = 0.302602030913814 | epot = -15.2264308300784 | etot = -14.6424332452705 -179000 ekin = 0.294054514410706 | erot = 0.325011526056047 | epot = -15.2614992858018 | etot = -14.642433245335 -180000 ekin = 0.304720692895809 | erot = 0.351440214933843 | epot = -15.2985941532305 | etot = -14.6424332454008 -181000 ekin = 0.31312665891731 | erot = 0.381128639600658 | epot = -15.3366885439828 | etot = -14.6424332454648 -182000 ekin = 0.319079775822511 | erot = 0.413268071112237 | epot = -15.3747810924591 | etot = -14.6424332455244 -183000 ekin = 0.322468290004652 | erot = 0.447035301735071 | epot = -15.4119368373172 | etot = -14.6424332455774 -184000 ekin = 0.323261947553553 | erot = 0.481626155079182 | epot = -15.447321348255 | etot = -14.6424332456223 -185000 ekin = 0.321506983529694 | erot = 0.516285658867092 | epot = -15.4802258880547 | etot = -14.6424332456579 -186000 ekin = 0.317316057632528 | erot = 0.55033313262905 | epot = -15.5100824359457 | etot = -14.6424332456841 -187000 ekin = 0.310854440588901 | erot = 0.583180936762646 | epot = -15.5364686230527 | etot = -14.6424332457011 -188000 ekin = 0.302324329762727 | erot = 0.614346238386904 | epot = -15.5591038138593 | etot = -14.6424332457097 -189000 ekin = 0.291949445195851 | erot = 0.643455779015123 | epot = -15.5778384699218 | etot = -14.6424332457108 -190000 ekin = 0.279961942766932 | erot = 0.670244185707557 | epot = -15.5926393741802 | etot = -14.6424332457057 -191000 ekin = 0.266593185652274 | erot = 0.694546781237238 | epot = -15.6035732125847 | etot = -14.6424332456952 -192000 ekin = 0.252069141621898 | erot = 0.716288088791539 | epot = -15.6107904760939 | etot = -14.6424332456804 -193000 ekin = 0.236610293252604 | erot = 0.735467302247627 | epot = -15.6145108411624 | etot = -14.6424332456621 -194000 ekin = 0.220435149403497 | erot = 0.752141943032621 | epot = -15.615010338077 | etot = -14.6424332456409 -195000 ekin = 0.203765880091669 | erot = 0.766410799035668 | epot = -15.6126099247448 | etot = -14.6424332456175 -196000 ekin = 0.18683433903566 | erot = 0.778397083256566 | epot = -15.6076646678848 | etot = -14.6424332455926 -197000 ekin = 0.169886782292475 | erot = 0.788232586076231 | epot = -15.6005526139356 | etot = -14.6424332455669 -198000 ekin = 0.153185871076313 | erot = 0.796043434544288 | epot = -15.5916625511618 | etot = -14.6424332455412 -199000 ekin = 0.137008972985806 | erot = 0.801937915803797 | epot = -15.5813801343063 | etot = -14.6424332455167 -200000 ekin = 0.121642272363325 | erot = 0.805996673265862 | epot = -15.5700721911235 | etot = -14.6424332454943 -201000 ekin = 0.107370722655158 | erot = 0.80826545681021 | epot = -15.5580694249408 | etot = -14.6424332454755 -202000 ekin = 0.0944644042380686 | erot = 0.808750524312687 | epot = -15.5456481740119 | etot = -14.6424332454612 -203000 ekin = 0.0831623790884404 | erot = 0.807416772445398 | epot = -15.5330123969864 | etot = -14.6424332454526 -204000 ekin = 0.0736556272327849 | erot = 0.80418872542083 | epot = -15.5202775981042 | etot = -14.6424332454506 -205000 ekin = 0.066071040166992 | erot = 0.798954607356127 | epot = -15.5074588929787 | etot = -14.6424332454556 -206000 ekin = 0.0604586317676969 | erot = 0.791573809423779 | epot = -15.4944656866589 | etot = -14.6424332454674 -207000 ekin = 0.0567840026879154 | erot = 0.781888054797448 | epot = -15.4811053029705 | etot = -14.6424332454851 -208000 ekin = 0.0549275971597956 | erot = 0.769736381378278 | epot = -15.4670972240452 | etot = -14.6424332455071 -209000 ekin = 0.0546914447534107 | erot = 0.754973659532307 | epot = -15.4520983498168 | etot = -14.642433245531 -210000 ekin = 0.0558130126770382 | erot = 0.737491764373139 | epot = -15.4357380226042 | etot = -14.642433245554 -211000 ekin = 0.0579847210232175 | erot = 0.717241838878594 | epot = -15.4176598054751 | etot = -14.6424332455733 -212000 ekin = 0.0608768356197291 | erot = 0.694255492638144 | epot = -15.3975655738438 | etot = -14.642433245586 -213000 ekin = 0.0641610427072956 | erot = 0.668662476162839 | epot = -15.37525676446 | etot = -14.6424332455898 -214000 ekin = 0.06753210435751 | erot = 0.640702495518234 | epot = -15.3506678454592 | etot = -14.6424332455835 -215000 ekin = 0.0707255336353407 | erot = 0.610729417269012 | epot = -15.3238881964708 | etot = -14.6424332455665 -216000 ekin = 0.0735300437817614 | erot = 0.579207054839078 | epot = -15.2951703441601 | etot = -14.6424332455392 -217000 ekin = 0.0757943994877656 | erot = 0.546696813211925 | epot = -15.2649244582025 | etot = -14.6424332455028 -218000 ekin = 0.0774290394165114 | erot = 0.51383845121948 | epot = -15.2337007360952 | etot = -14.6424332454592 -219000 ekin = 0.0784033323141814 | erot = 0.481325894964792 | epot = -15.2021624726897 | etot = -14.6424332454107 -220000 ekin = 0.0787395495608023 | erot = 0.449880299622429 | epot = -15.1710530945426 | etot = -14.6424332453594 -221000 ekin = 0.0785046319672615 | erot = 0.420222425160601 | epot = -15.1411603024356 | etot = -14.6424332453078 -222000 ekin = 0.0778006814269721 | erot = 0.39304597217159 | epot = -15.1132798988567 | etot = -14.6424332452581 -223000 ekin = 0.0767549035385447 | erot = 0.368992968911897 | epot = -15.0881811176628 | etot = -14.6424332452123 -224000 ekin = 0.0755095293703893 | erot = 0.348631757033145 | epot = -15.0665745315757 | etot = -14.6424332451722 -225000 ekin = 0.0742120885667742 | erot = 0.332437700429458 | epot = -15.0490830341357 | etot = -14.6424332451395 -226000 ekin = 0.073006302869323 | erot = 0.320776497502283 | epot = -15.0362160454868 | etot = -14.6424332451152 -227000 ekin = 0.0720238140882433 | erot = 0.313889923629061 | epot = -15.0283469828184 | etot = -14.6424332451011 -228000 ekin = 0.0713769419939847 | erot = 0.311883945247506 | epot = -15.0256941323392 | etot = -14.6424332450977 -229000 ekin = 0.0711526728858743 | erot = 0.314719386439641 | epot = -15.0283053044313 | etot = -14.6424332451058 -230000 ekin = 0.0714080974066408 | erot = 0.322205638589943 | epot = -15.0360469811226 | etot = -14.642433245126 -231000 ekin = 0.0721675361190023 | erot = 0.333998222201819 | epot = -15.0485990034788 | etot = -14.642433245158 -232000 ekin = 0.0734216022905603 | erot = 0.349601270465958 | epot = -15.0654561179576 | etot = -14.6424332452011 -233000 ekin = 0.0751284397505271 | erot = 0.368376135875951 | epot = -15.085937820881 | etot = -14.6424332452545 -234000 ekin = 0.0772173235442621 | erot = 0.389557254433776 | epot = -15.1092078232944 | etot = -14.6424332453164 -235000 ekin = 0.0795947059802265 | erot = 0.412276079790441 | epot = -15.1343040311543 | etot = -14.6424332453836 -236000 ekin = 0.0821526186146775 | erot = 0.43559329564772 | epot = -15.160179159716 | etot = -14.6424332454536 -237000 ekin = 0.0847791014240061 | erot = 0.458538653864716 | epot = -15.1857510008108 | etot = -14.6424332455221 -238000 ekin = 0.0873700423858637 | erot = 0.480156759886701 | epot = -15.2099600478579 | etot = -14.6424332455853 -239000 ekin = 0.0898415153137649 | erot = 0.499556095552604 | epot = -15.2318308565057 | etot = -14.6424332456393 -240000 ekin = 0.0921414623535621 | erot = 0.515957735401017 | epot = -15.2505324434351 | etot = -14.6424332456806 -241000 ekin = 0.0942594490144011 | erot = 0.528739776886579 | epot = -15.2654324716071 | etot = -14.6424332457061 -242000 ekin = 0.0962332805881029 | erot = 0.537473606136305 | epot = -15.2761401324386 | etot = -14.6424332457142 -243000 ekin = 0.0981515319338902 | erot = 0.541948785980292 | epot = -15.2825335636184 | etot = -14.6424332457042 -244000 ekin = 0.100151482351193 | erot = 0.542184479374338 | epot = -15.2847692074024 | etot = -14.6424332456769 -245000 ekin = 0.102412491095761 | erot = 0.538426702317763 | epot = -15.2832724390477 | etot = -14.6424332456342 -246000 ekin = 0.105145395544795 | erot = 0.531132085866374 | epot = -15.2787107269897 | etot = -14.6424332455785 -247000 ekin = 0.108578961411983 | erot = 0.520939994206881 | epot = -15.2719522011324 | etot = -14.6424332455135 -248000 ekin = 0.112944688754523 | erot = 0.508635652295277 | epot = -15.2640135864926 | etot = -14.6424332454428 -249000 ekin = 0.11846134890514 | erot = 0.495107336753422 | epot = -15.2560019310289 | etot = -14.6424332453704 -250000 ekin = 0.125320510713214 | erot = 0.48130071319683 | epot = -15.2490544692099 | etot = -14.6424332452999 -251000 ekin = 0.133674056955099 | erot = 0.468173145423569 | epot = -15.2442804476134 | etot = -14.6424332452347 -252000 ekin = 0.143624355872782 | erot = 0.456650355973676 | epot = -15.2427079570244 | etot = -14.6424332451779 -253000 ekin = 0.155217400154351 | erot = 0.447587277165331 | epot = -15.2452379224514 | etot = -14.6424332451318 -254000 ekin = 0.168438906844348 | erot = 0.441734376017242 | epot = -15.2526065279594 | etot = -14.6424332450978 -255000 ekin = 0.183213121644194 | erot = 0.43971022735347 | epot = -15.2653565940749 | etot = -14.6424332450772 -256000 ekin = 0.199403908832166 | erot = 0.441980689733479 | epot = -15.2838178436365 | etot = -14.6424332450708 -257000 ekin = 0.216817638461889 | erot = 0.448844730305189 | epot = -15.3080956138459 | etot = -14.6424332450788 -258000 ekin = 0.235207399035754 | erot = 0.460426746275392 | epot = -15.338067390412 | etot = -14.6424332451008 -259000 ekin = 0.254278151366129 | erot = 0.476675120648644 | epot = -15.373386517151 | etot = -14.6424332451362 -260000 ekin = 0.273692576676924 | erot = 0.49736669170667 | epot = -15.4134925135676 | etot = -14.642433245184 -261000 ekin = 0.293077534073102 | erot = 0.522116767905281 | epot = -15.4576275472213 | etot = -14.6424332452429 -262000 ekin = 0.312031202020399 | erot = 0.550394247121215 | epot = -15.5048586944527 | etot = -14.642433245311 -263000 ekin = 0.330131107615849 | erot = 0.581541281999657 | epot = -15.554105635002 | etot = -14.6424332453865 -264000 ekin = 0.346943319969814 | erot = 0.614796773447099 | epot = -15.6041733388837 | etot = -14.6424332454667 -265000 ekin = 0.362033078254078 | erot = 0.64932279499714 | epot = -15.6537891188008 | etot = -14.6424332455496 -266000 ekin = 0.374977027495969 | erot = 0.684232889060528 | epot = -15.7016431621888 | etot = -14.6424332456323 -267000 ekin = 0.385377045180505 | erot = 0.718621072064159 | epot = -15.7464313629565 | etot = -14.6424332457118 -268000 ekin = 0.392875374675151 | erot = 0.75159036946739 | epot = -15.7868989899282 | etot = -14.6424332457857 -269000 ekin = 0.397170471133891 | erot = 0.782279784278107 | epot = -15.8218835012631 | etot = -14.6424332458511 -270000 ekin = 0.398032662022584 | erot = 0.809888771679725 | epot = -15.8503546796085 | etot = -14.6424332459062 -271000 ekin = 0.395318487593106 | erot = 0.833698516715849 | epot = -15.8714502502576 | etot = -14.6424332459487 -272000 ekin = 0.3889824743465 | erot = 0.853089551914417 | epot = -15.8845052722381 | etot = -14.6424332459772 -273000 ekin = 0.379085147925856 | erot = 0.867555470410714 | epot = -15.8890738643275 | etot = -14.6424332459909 -274000 ekin = 0.365796322187845 | erot = 0.876712662634537 | epot = -15.8849422308118 | etot = -14.6424332459894 -275000 ekin = 0.349393082916426 | erot = 0.880306121918472 | epot = -15.872132450808 | etot = -14.6424332459731 -276000 ekin = 0.330252358900968 | erot = 0.878211432153003 | epot = -15.8508970369967 | etot = -14.6424332459427 -277000 ekin = 0.308838461216024 | erot = 0.870433084880285 | epot = -15.821704791996 | etot = -14.6424332458996 -278000 ekin = 0.285686394600537 | erot = 0.857099294887754 | epot = -15.785218935334 | etot = -14.6424332458457 -279000 ekin = 0.261382042763559 | erot = 0.838453513182875 | epot = -15.7422688017293 | etot = -14.6424332457829 -280000 ekin = 0.236540473323853 | erot = 0.814842890589049 | epot = -15.6938166096265 | etot = -14.6424332457136 -281000 ekin = 0.211783602606715 | erot = 0.786704032858738 | epot = -15.6409208811057 | etot = -14.6424332456403 -282000 ekin = 0.187718337271409 | erot = 0.754546508157302 | epot = -15.5846980909941 | etot = -14.6424332455654 -283000 ekin = 0.16491611509112 | erot = 0.718934708844168 | epot = -15.5262840694266 | etot = -14.6424332454913 -284000 ekin = 0.143894549222822 | erot = 0.680468811937736 | epot = -15.466796606581 | etot = -14.6424332454204 -285000 ekin = 0.125101678374138 | erot = 0.639765701845489 | epot = -15.4073006255745 | etot = -14.6424332453549 -286000 ekin = 0.108903164109909 | erot = 0.597440790007828 | epot = -15.3487771994138 | etot = -14.6424332452961 -287000 ekin = 0.0955726645582895 | erot = 0.554091668601936 | epot = -15.2920975784057 | etot = -14.6424332452455 -288000 ekin = 0.0852855448043095 | erot = 0.510284456818714 | epot = -15.2380032468271 | etot = -14.6424332452041 -289000 ekin = 0.0781160413143099 | erot = 0.466543535619487 | epot = -15.187092822106 | etot = -14.6424332451722 -290000 ekin = 0.0740379578661698 | erot = 0.423345127585219 | epot = -15.1398163306013 | etot = -14.6424332451499 -291000 ekin = 0.0729289100679055 | erot = 0.38111487943343 | epot = -15.0964770346381 | etot = -14.6424332451368 -292000 ekin = 0.07457803579739 | erot = 0.340229271733799 | epot = -15.0572405526628 | etot = -14.6424332451316 -293000 ekin = 0.0786969407585632 | erot = 0.301020346544403 | epot = -15.0221505324361 | etot = -14.6424332451332 -294000 ekin = 0.0849334564747931 | erot = 0.263782947584683 | epot = -14.9911496491992 | etot = -14.6424332451397 -295000 ekin = 0.0928875723651433 | erot = 0.228783448803118 | epot = -14.964104266318 | etot = -14.6424332451498 -296000 ekin = 0.102128697511344 | erot = 0.196268840383812 | epot = -14.9408307830567 | etot = -14.6424332451616 -297000 ekin = 0.112213252500573 | erot = 0.166475068215632 | epot = -14.9211215658898 | etot = -14.6424332451736 -298000 ekin = 0.122701527070322 | erot = 0.139633685444096 | epot = -14.9047684576989 | etot = -14.6424332451845 -299000 ekin = 0.133172792913731 | erot = 0.115976150687847 | epot = -14.891582188795 | etot = -14.6424332451934 -300000 ekin = 0.143237839709879 | erot = 0.0957354521197614 | epot = -14.8814065370294 | etot = -14.6424332451998 -301000 ekin = 0.152548387990868 | erot = 0.079145090872109 | epot = -14.8741267240665 | etot = -14.6424332452036 -302000 ekin = 0.160803184301541 | erot = 0.0664357608556664 | epot = -14.869672190362 | etot = -14.6424332452048 -303000 ekin = 0.167750948488392 | erot = 0.0578302677258683 | epot = -14.8680144614181 | etot = -14.6424332452038 -304000 ekin = 0.173190665588574 | erot = 0.053537313638039 | epot = -14.869161224428 | etot = -14.6424332452014 -305000 ekin = 0.17696995295018 | erot = 0.0537447402922378 | epot = -14.8731479384404 | etot = -14.642433245198 -306000 ekin = 0.178982363291699 | erot = 0.0586126977894969 | epot = -14.8800283062755 | etot = -14.6424332451943 -307000 ekin = 0.179164502945091 | erot = 0.0682670321079287 | epot = -14.8898647802439 | etot = -14.6424332451908 -308000 ekin = 0.177493763289092 | erot = 0.0827930029211812 | epot = -14.9027200113984 | etot = -14.6424332451881 -309000 ekin = 0.173987301152073 | erot = 0.102229291873313 | epot = -14.9186498382119 | etot = -14.6424332451865 -310000 ekin = 0.168702678648375 | erot = 0.126562162218708 | epot = -14.9376980860533 | etot = -14.6424332451862 -311000 ekin = 0.161740297010248 | erot = 0.155719593409014 | epot = -14.9598931356065 | etot = -14.6424332451872 -312000 ekin = 0.153247440126422 | erot = 0.189565237979898 | epot = -14.985245923296 | etot = -14.6424332451897 -313000 ekin = 0.143423389998644 | erot = 0.227892126762103 | epot = -15.0137487619544 | etot = -14.6424332451937 -314000 ekin = 0.132524706020331 | erot = 0.270416174781572 | epot = -15.0453741260009 | etot = -14.642433245199 -315000 ekin = 0.120869409554577 | erot = 0.316769708289568 | epot = -15.0800723630506 | etot = -14.6424332452064 -316000 ekin = 0.1088385461069 | erot = 0.366495437994217 | epot = -15.1177672293174 | etot = -14.6424332452163 -317000 ekin = 0.0968734934299855 | erot = 0.419041536808397 | epot = -15.1583482754675 | etot = -14.6424332452291 -318000 ekin = 0.0854675378572644 | erot = 0.473758725762784 | epot = -15.2016595088659 | etot = -14.6424332452459 -319000 ekin = 0.075150727147421 | erot = 0.529900497446475 | epot = -15.2474844698617 | etot = -14.6424332452678 -320000 ekin = 0.0664678443385232 | erot = 0.586627760737823 | epot = -15.2955288503722 | etot = -14.6424332452959 -321000 ekin = 0.059950459058179 | erot = 0.643019202689393 | epot = -15.3454029070786 | etot = -14.6424332453311 -322000 ekin = 0.0560852142815268 | erot = 0.698088453264993 | epot = -15.3966069129204 | etot = -14.6424332453739 -323000 ekin = 0.0552815181260069 | erot = 0.750808639914419 | epot = -15.4485234034645 | etot = -14.6424332454241 -324000 ekin = 0.0578423255211866 | erot = 0.800144112656301 | epot = -15.5004196836582 | etot = -14.6424332454807 -325000 ekin = 0.0639414864635146 | erot = 0.845088070114596 | epot = -15.5514628021197 | etot = -14.6424332455416 -326000 ekin = 0.0736101694204752 | erot = 0.884703689967817 | epot = -15.6007471049927 | etot = -14.6424332456044 -327000 ekin = 0.0867333560885487 | erot = 0.918165419814667 | epot = -15.6473320215694 | etot = -14.6424332456662 -328000 ekin = 0.103055779602217 | erot = 0.944796600226744 | epot = -15.690285625553 | etot = -14.642433245724 -329000 ekin = 0.1221954461684 | erot = 0.96409978159851 | epot = -15.7287284735425 | etot = -14.6424332457755 -330000 ekin = 0.143662406707273 | erot = 0.975776996242528 | epot = -15.7618726487686 | etot = -14.6424332458188 -331000 ekin = 0.166880785130064 | erot = 0.979738667524189 | epot = -15.7890526985066 | etot = -14.6424332458523 -332000 ekin = 0.191212923965915 | erot = 0.976101405909937 | epot = -15.8097475757514 | etot = -14.6424332458755 -333000 ekin = 0.215985355315125 | erot = 0.965176233546748 | epot = -15.8235948347498 | etot = -14.6424332458879 -334000 ekin = 0.24051665682631 | erot = 0.947449485120597 | epot = -15.8303993878361 | etot = -14.6424332458892 -335000 ekin = 0.26414689608108 | erot = 0.923558676876283 | epot = -15.8301388188364 | etot = -14.6424332458791 -336000 ekin = 0.286267467748829 | erot = 0.894265184768752 | epot = -15.8229658983753 | etot = -14.6424332458577 -337000 ekin = 0.306349134744513 | erot = 0.860424939344407 | epot = -15.8092073199143 | etot = -14.6424332458254 -338000 ekin = 0.323965497669025 | erot = 0.822957838329877 | epot = -15.7893565817819 | etot = -14.642433245783 -339000 ekin = 0.338809250783304 | erot = 0.782816380156787 | epot = -15.7640588766722 | etot = -14.6424332457321 -340000 ekin = 0.350699444228141 | erot = 0.740954141308451 | epot = -15.7340868312115 | etot = -14.6424332456749 -341000 ekin = 0.359579293531071 | erot = 0.698295027836097 | epot = -15.700307566981 | etot = -14.6424332456138 -342000 ekin = 0.365505462149765 | erot = 0.655704542038121 | epot = -15.6636432497398 | etot = -14.6424332455519 -343000 ekin = 0.368630832656567 | erot = 0.613964463467572 | epot = -15.6250285416159 | etot = -14.6424332454918 -344000 ekin = 0.369183369584817 | erot = 0.573752273081738 | epot = -15.5853688881026 | etot = -14.642433245436 -345000 ekin = 0.367443732820373 | erot = 0.535626361233109 | epot = -15.54550333944 | etot = -14.6424332453865 -346000 ekin = 0.363723933128383 | erot = 0.500017626275288 | epot = -15.5061748047483 | etot = -14.6424332453446 -347000 ekin = 0.358348705274846 | erot = 0.467227585425628 | epot = -15.4680095360116 | etot = -14.6424332453111 -348000 ekin = 0.351640582952566 | erot = 0.4374326669059 | epot = -15.4315064951446 | etot = -14.6424332452861 -349000 ekin = 0.343909024693087 | erot = 0.410693986167346 | epot = -15.3970362561292 | etot = -14.6424332452687 -350000 ekin = 0.335443435967581 | erot = 0.386971649877954 | epot = -15.3648483311043 | etot = -14.6424332452588 -351000 ekin = 0.326509584093039 | erot = 0.366142474248718 | epot = -15.335085303596 | etot = -14.6424332452543 -352000 ekin = 0.317348699021883 | erot = 0.348019930398466 | epot = -15.3078018746745 | etot = -14.6424332452541 -353000 ekin = 0.308178466648788 | erot = 0.332375117499591 | epot = -15.2829868294052 | etot = -14.6424332452568 -354000 ekin = 0.299195119854707 | erot = 0.318957598137064 | epot = -15.2605859632527 | etot = -14.6424332452609 -355000 ekin = 0.290575888249379 | erot = 0.307515001368934 | epot = -15.2405241348835 | etot = -14.6424332452652 -356000 ekin = 0.282481160313156 | erot = 0.297810406216369 | epot = -15.222724811798 | etot = -14.6424332452685 -357000 ekin = 0.275055828994531 | erot = 0.289636664277624 | epot = -15.2071257385424 | etot = -14.6424332452703 -358000 ekin = 0.268429427255711 | erot = 0.282827006912599 | epot = -15.1936896794384 | etot = -14.6424332452701 -359000 ekin = 0.262714810202522 | erot = 0.27726150785896 | epot = -15.1824095633295 | etot = -14.642433245268 -360000 ekin = 0.258005302570153 | erot = 0.27286922775014 | epot = -15.1733077755847 | etot = -14.6424332452644 -361000 ekin = 0.254370400622442 | erot = 0.269626137803928 | epot = -15.1664297836866 | etot = -14.6424332452602 -362000 ekin = 0.251850290179253 | erot = 0.267549186090195 | epot = -15.1618327215257 | etot = -14.6424332452562 -363000 ekin = 0.250449609863304 | erot = 0.266687109599918 | epot = -15.159569964717 | etot = -14.6424332452538 -364000 ekin = 0.250131041863865 | erot = 0.267108788860229 | epot = -15.1596730759782 | etot = -14.6424332452541 -365000 ekin = 0.250809442162603 | erot = 0.268890073930453 | epot = -15.1621327613513 | etot = -14.6424332452583 -366000 ekin = 0.252347318763936 | erot = 0.272100073008305 | epot = -15.1668806370397 | etot = -14.6424332452674 -367000 ekin = 0.254552520179196 | erot = 0.276787886821285 | epot = -15.1737736522827 | etot = -14.6424332452822 -368000 ekin = 0.257178996154131 | erot = 0.282970699525181 | epot = -15.1825829409825 | etot = -14.6424332453031 -369000 ekin = 0.259931424909745 | erot = 0.290624011144299 | epot = -15.192988681384 | etot = -14.64243324533 -370000 ekin = 0.262474349327928 | erot = 0.299674631815222 | epot = -15.2045822265054 | etot = -14.6424332453623 -371000 ekin = 0.264446209429907 | erot = 0.309996869296871 | epot = -15.2168763241254 | etot = -14.6424332453986 -372000 ekin = 0.265478281863389 | erot = 0.321412142685457 | epot = -15.2293236699861 | etot = -14.6424332454373 -373000 ekin = 0.265218028292376 | erot = 0.333692059446785 | epot = -15.2413433332155 | etot = -14.6424332454763 -374000 ekin = 0.263355721250448 | erot = 0.346564809668627 | epot = -15.2523537764321 | etot = -14.642433245513 -375000 ekin = 0.259652497503897 | erot = 0.359724567994853 | epot = -15.2618103110439 | etot = -14.6424332455451 -376000 ekin = 0.253967268937808 | erot = 0.372843454380789 | epot = -15.2692439688887 | etot = -14.6424332455701 -377000 ekin = 0.246279333501477 | erot = 0.385585491294775 | epot = -15.274298070382 | etot = -14.6424332455858 -378000 ekin = 0.236703249878247 | erot = 0.397621906698149 | epot = -15.2767584021673 | etot = -14.6424332455909 -379000 ekin = 0.225492756944964 | erot = 0.408647066931745 | epot = -15.2765730694618 | etot = -14.6424332455851 -380000 ekin = 0.213031377539245 | erot = 0.418394278996723 | epot = -15.2738589021049 | etot = -14.642433245569 -381000 ekin = 0.199808877315916 | erot = 0.426650676211877 | epot = -15.2688927990715 | etot = -14.6424332455437 -382000 ekin = 0.186384809019047 | erot = 0.433270396055878 | epot = -15.2620884505868 | etot = -14.6424332455119 -383000 ekin = 0.17334261614412 | erot = 0.43818527905067 | epot = -15.253961140671 | etot = -14.6424332454763 -384000 ekin = 0.161239700831456 | erot = 0.441412371402826 | epot = -15.2450853176736 | etot = -14.6424332454393 -385000 ekin = 0.150559954647611 | erot = 0.44305761255287 | epot = -15.2360508126044 | etot = -14.6424332454039 -386000 ekin = 0.141675129699194 | erot = 0.443315241523142 | epot = -15.2274236165942 | etot = -14.6424332453719 -387000 ekin = 0.134820015697999 | erot = 0.442462667348848 | epot = -15.2197159283911 | etot = -14.6424332453443 -388000 ekin = 0.13008397641356 | erot = 0.440850813513913 | epot = -15.2133680352489 | etot = -14.6424332453214 -389000 ekin = 0.127418570237893 | erot = 0.438890246279018 | epot = -15.2087420618201 | etot = -14.6424332453031 -390000 ekin = 0.126658423093208 | erot = 0.43703370208609 | epot = -15.2061253704679 | etot = -14.6424332452886 -391000 ekin = 0.127550804261 | erot = 0.435755902066193 | epot = -15.2057399516044 | etot = -14.6424332452772 -392000 ekin = 0.129788752935804 | erot = 0.435531744058787 | epot = -15.2077537422628 | etot = -14.6424332452682 -393000 ekin = 0.13304305531626 | erot = 0.436814065078293 | epot = -15.2122903656558 | etot = -14.6424332452612 -394000 ekin = 0.136989561466103 | erot = 0.440012156511466 | epot = -15.2194349632339 | etot = -14.6424332452564 -395000 ekin = 0.14132983304257 | erot = 0.445472096886654 | epot = -15.2292351751829 | etot = -14.6424332452536 -396000 ekin = 0.145804542777681 | erot = 0.453459767650199 | epot = -15.2416975556816 | etot = -14.6424332452538 -397000 ekin = 0.150200153189366 | erot = 0.464147173463272 | epot = -15.25678057191 | etot = -14.6424332452573 -398000 ekin = 0.15435008976728 | erot = 0.477602441560255 | epot = -15.2743857765924 | etot = -14.6424332452649 -399000 ekin = 0.158131920623959 | erot = 0.493783661157207 | epot = -15.2943488270583 | etot = -14.6424332452771 -400000 ekin = 0.161462056175853 | erot = 0.512536568007593 | epot = -15.3164318694778 | etot = -14.6424332452943 -401000 ekin = 0.164289301183567 | erot = 0.533595989003385 | epot = -15.3403185355036 | etot = -14.6424332453166 -402000 ekin = 0.166588323053572 | erot = 0.55659092884037 | epot = -15.3656124972378 | etot = -14.6424332453439 -403000 ekin = 0.16835381038289 | erot = 0.58105318364463 | epot = -15.3918402394033 | etot = -14.6424332453758 -404000 ekin = 0.169595821304614 | erot = 0.606429376023061 | epot = -15.4184584427392 | etot = -14.6424332454115 -405000 ekin = 0.170336578565564 | erot = 0.632096292540154 | epot = -15.4448661165559 | etot = -14.6424332454501 -406000 ekin = 0.170608761982374 | erot = 0.657379344514133 | epot = -15.4704213519868 | etot = -14.6424332454903 -407000 ekin = 0.170455178570794 | erot = 0.681573854093717 | epot = -15.494462278195 | etot = -14.6424332455305 -408000 ekin = 0.169929554813016 | erot = 0.703968692150293 | epot = -15.5163314925322 | etot = -14.6424332455689 -409000 ekin = 0.169098093454333 | erot = 0.723871579520596 | epot = -15.5354029185788 | etot = -14.6424332456039 -410000 ekin = 0.168041369043282 | erot = 0.740635137247647 | epot = -15.5511097519246 | etot = -14.6424332456336 -411000 ekin = 0.166856102811057 | erot = 0.753682569970613 | epot = -15.5629719184382 | etot = -14.6424332456565 -412000 ekin = 0.165656359034687 | erot = 0.76253172509273 | epot = -15.5706213297985 | etot = -14.6424332456711 -413000 ekin = 0.164573741712574 | erot = 0.766816218739474 | epot = -15.5738232061285 | etot = -14.6424332456765 -414000 ekin = 0.163756240958045 | erot = 0.766302377571816 | epot = -15.5724918642017 | etot = -14.6424332456719 -415000 ekin = 0.163365479945339 | erot = 0.760900920225148 | epot = -15.5666996458277 | etot = -14.6424332456572 -416000 ekin = 0.163572240093402 | erot = 0.750672586700066 | epot = -15.5566780724265 | etot = -14.642433245633 -417000 ekin = 0.164550286198168 | erot = 0.735827297892153 | epot = -15.5428108296905 | etot = -14.6424332456002 -418000 ekin = 0.166468663391044 | erot = 0.716716857301884 | epot = -15.5256187662531 | etot = -14.6424332455602 -419000 ekin = 0.169482781124195 | erot = 0.693821649100888 | epot = -15.5057376757398 | etot = -14.6424332455147 -420000 ekin = 0.173724722664409 | erot = 0.667732191685395 | epot = -15.4838901598156 | etot = -14.6424332454658 -421000 ekin = 0.179293310757521 | erot = 0.6391267255838 | epot = -15.4608532817571 | etot = -14.6424332454157 -422000 ekin = 0.186244514517606 | erot = 0.608746211201722 | epot = -15.437423971086 | etot = -14.6424332453667 -423000 ekin = 0.19458279814308 | erot = 0.577368165579534 | epot = -15.4143842090434 | etot = -14.6424332453208 -424000 ekin = 0.204253993027993 | erot = 0.545780680988055 | epot = -15.3924679192961 | etot = -14.64243324528 -425000 ekin = 0.215140228915628 | erot = 0.514757766833693 | epot = -15.3723312409952 | etot = -14.6424332452459 -426000 ekin = 0.227057395196094 | erot = 0.485036881516685 | epot = -15.3545275219322 | etot = -14.6424332452194 -427000 ekin = 0.2397555262249 | erot = 0.457299221562917 | epot = -15.3394879929896 | etot = -14.6424332452018 -428000 ekin = 0.252922416268525 | erot = 0.432153058136034 | epot = -15.3275087195978 | etot = -14.6424332451932 -429000 ekin = 0.266190667178493 | erot = 0.410120192009067 | epot = -15.3187441043812 | etot = -14.6424332451936 -430000 ekin = 0.279148248284974 | erot = 0.391625457763382 | epot = -15.3132069512513 | etot = -14.6424332452029 -431000 ekin = 0.29135249529286 | erot = 0.376989149811693 | epot = -15.3107748903245 | etot = -14.64243324522 -432000 ekin = 0.302347287569365 | erot = 0.366422254467258 | epot = -15.3112027872808 | etot = -14.6424332452442 -433000 ekin = 0.311682921770367 | erot = 0.360024429013421 | epot = -15.3141405960571 | etot = -14.6424332452733 -434000 ekin = 0.318937954386236 | erot = 0.357784738271833 | epot = -15.3191559379639 | etot = -14.6424332453059 -435000 ekin = 0.323742037713895 | erot = 0.359585207274089 | epot = -15.3257604903287 | etot = -14.6424332453407 -436000 ekin = 0.325798554030487 | erot = 0.365207245307322 | epot = -15.3334390447139 | etot = -14.6424332453761 -437000 ekin = 0.324905697096463 | erot = 0.374340922351957 | epot = -15.3416798648574 | etot = -14.6424332454089 -438000 ekin = 0.320974589857369 | erot = 0.386596930163013 | epot = -15.3500047654581 | etot = -14.6424332454377 -439000 ekin = 0.314043077745089 | erot = 0.401520852188733 | epot = -15.3579971753951 | etot = -14.6424332454613 -440000 ekin = 0.304283988018853 | erot = 0.418609132217991 | epot = -15.3653263657148 | etot = -14.6424332454779 -441000 ekin = 0.292006859109404 | erot = 0.437325916197886 | epot = -15.3717660207937 | etot = -14.6424332454864 -442000 ekin = 0.277652365812269 | erot = 0.457119792524577 | epot = -15.3772054038238 | etot = -14.6424332454869 -443000 ekin = 0.261778853587318 | erot = 0.477439412182355 | epot = -15.3816515112496 | etot = -14.6424332454799 -444000 ekin = 0.245040553430214 | erot = 0.497747053383824 | epot = -15.3852208522809 | etot = -14.6424332454669 -445000 ekin = 0.228157260415731 | erot = 0.517529408210585 | epot = -15.3881199140755 | etot = -14.6424332454491 -446000 ekin = 0.211875681724412 | erot = 0.536305196865295 | epot = -15.3906141240194 | etot = -14.6424332454297 -447000 ekin = 0.196923472676251 | erot = 0.55362963276261 | epot = -15.3929863508503 | etot = -14.6424332454115 -448000 ekin = 0.183958277875551 | erot = 0.569096233380425 | epot = -15.3954877566541 | etot = -14.6424332453982 -449000 ekin = 0.173515771308133 | erot = 0.58233694716115 | epot = -15.3982859638622 | etot = -14.642433245393 -450000 ekin = 0.165962361194704 | erot = 0.593021970155263 | epot = -15.4014175767483 | etot = -14.6424332453983 -451000 ekin = 0.161459280831059 | erot = 0.600860851258439 | epot = -15.4047533775047 | etot = -14.6424332454152 -452000 ekin = 0.159944578250382 | erot = 0.605606408084731 | epot = -15.4079842317782 | etot = -14.6424332454431 -453000 ekin = 0.161137653112592 | erot = 0.60706249637563 | epot = -15.4106333949674 | etot = -14.6424332454792 -454000 ekin = 0.164567591511406 | erot = 0.60509577931268 | epot = -15.4120966163435 | etot = -14.6424332455195 -455000 ekin = 0.169622334208391 | erot = 0.599650455426718 | epot = -15.4117060351935 | etot = -14.6424332455584 -456000 ekin = 0.17561180235025 | erot = 0.590763702898742 | epot = -15.4088087508399 | etot = -14.6424332455909 -457000 ekin = 0.181835621982482 | erot = 0.578578749366101 | epot = -15.4028476169608 | etot = -14.6424332456122 -458000 ekin = 0.187645727031656 | erot = 0.563352302650951 | epot = -15.3934312753017 | etot = -14.6424332456191 -459000 ekin = 0.192495880386114 | erot = 0.54545371714998 | epot = -15.3803828431462 | etot = -14.6424332456101 -460000 ekin = 0.195973381638774 | erot = 0.525354597711239 | epot = -15.3637612249358 | etot = -14.6424332455858 -461000 ekin = 0.197811920992994 | erot = 0.503609203462524 | epot = -15.3438543700041 | etot = -14.6424332455486 -462000 ekin = 0.197887724921045 | erot = 0.480827560282241 | epot = -15.3211485307047 | etot = -14.6424332455014 -463000 ekin = 0.196203198487146 | erot = 0.457644248436018 | epot = -15.2962806923716 | etot = -14.6424332454485 -464000 ekin = 0.192863034127871 | erot = 0.4346862204284 | epot = -15.2699824999498 | etot = -14.6424332453935 -465000 ekin = 0.188047435824124 | erot = 0.412542760090356 | epot = -15.2430234412545 | etot = -14.64243324534 -466000 ekin = 0.18198610755457 | erot = 0.391740010671241 | epot = -15.2161593635165 | etot = -14.6424332452907 -467000 ekin = 0.174935400199639 | erot = 0.372721626734284 | epot = -15.1900902721815 | etot = -14.6424332452476 -468000 ekin = 0.167159826103632 | erot = 0.35583625835081 | epot = -15.1654293296664 | etot = -14.642433245212 -469000 ekin = 0.158918218023896 | erot = 0.341331890764782 | epot = -15.142683353973 | etot = -14.6424332451844 -470000 ekin = 0.150454185654319 | erot = 0.329356584633462 | epot = -15.1222440154524 | etot = -14.6424332451646 -471000 ekin = 0.141990180750332 | erot = 0.319964871776705 | epot = -15.1043882976792 | etot = -14.6424332451522 -472000 ekin = 0.133724353868932 | erot = 0.313128906245091 | epot = -15.08928650526 | etot = -14.642433245146 -473000 ekin = 0.125829398102408 | erot = 0.308753392324225 | epot = -15.0770160355716 | etot = -14.642433245145 -474000 ekin = 0.118452666363557 | erot = 0.306693264413833 | epot = -15.0675791759251 | etot = -14.6424332451477 -475000 ekin = 0.111716976219119 | erot = 0.306773053290691 | epot = -15.0609232746627 | etot = -14.6424332451529 -476000 ekin = 0.105721655633339 | erot = 0.308806833537639 | epot = -15.0569617343301 | etot = -14.6424332451591 -477000 ekin = 0.10054352367576 | erot = 0.312617617130302 | epot = -15.0555943859713 | etot = -14.6424332451652 -478000 ekin = 0.0962376398644811 | erot = 0.318055055635326 | epot = -15.0567259406699 | etot = -14.6424332451701 -479000 ekin = 0.0928377950024513 | erot = 0.325010357030152 | epot = -15.0602813972059 | etot = -14.6424332451733 -480000 ekin = 0.0903568546345963 | erot = 0.333427427763319 | epot = -15.066217527572 | etot = -14.6424332451741 -481000 ekin = 0.088787198935855 | erot = 0.343309423709807 | epot = -15.0745298678182 | etot = -14.6424332451725 -482000 ekin = 0.0881016191320308 | erot = 0.354720133057142 | epot = -15.0852549973579 | etot = -14.6424332451687 -483000 ekin = 0.0882551127439617 | erot = 0.367779908272486 | epot = -15.0984682661795 | etot = -14.642433245163 -484000 ekin = 0.0891880440138072 | erot = 0.382656193507619 | epot = -15.1142774826776 | etot = -14.6424332451562 -485000 ekin = 0.0908310739109877 | erot = 0.399549033146302 | epot = -15.1328133522061 | etot = -14.6424332451488 -486000 ekin = 0.0931120890990441 | erot = 0.418672269923144 | epot = -15.154217604164 | etot = -14.6424332451418 -487000 ekin = 0.0959650526392659 | erot = 0.440231422321023 | epot = -15.1786297200963 | etot = -14.642433245136 -488000 ekin = 0.0993402613867423 | erot = 0.464399451384504 | epot = -15.2061729579036 | etot = -14.6424332451324 -489000 ekin = 0.103214957397683 | erot = 0.491291775403278 | epot = -15.2369399779328 | etot = -14.6424332451318 -490000 ekin = 0.107602676597188 | erot = 0.520941965498224 | epot = -15.2709778872309 | etot = -14.6424332451355 -491000 ekin = 0.112559247664625 | erot = 0.553279563916973 | epot = -15.3082720567259 | etot = -14.6424332451443 -492000 ekin = 0.118183136723599 | erot = 0.588111425308464 | epot = -15.3487278071918 | etot = -14.6424332451598 -493000 ekin = 0.12460804012638 | erot = 0.625107908278983 | epot = -15.3921491935888 | etot = -14.6424332451835 -494000 ekin = 0.131986393312559 | erot = 0.663795156035105 | epot = -15.4382147945647 | etot = -14.642433245217 -495000 ekin = 0.140463823900155 | erot = 0.703554605721716 | epot = -15.4864516748841 | etot = -14.6424332452623 -496000 ekin = 0.150146408035833 | erot = 0.743630741563153 | epot = -15.5362103949194 | etot = -14.6424332453204 -497000 ekin = 0.161064579071306 | erot = 0.783147917317561 | epot = -15.5866457417809 | etot = -14.642433245392 -498000 ekin = 0.173139219157371 | erot = 0.821136754972764 | epot = -15.6367092196066 | etot = -14.6424332454764 -499000 ekin = 0.186156317833367 | erot = 0.856570103856702 | epot = -15.6851596672615 | etot = -14.6424332455714 -500000 ekin = 0.199756195068917 | erot = 0.888407758274046 | epot = -15.7305971990159 | etot = -14.642433245673 -501000 ekin = 0.21344151783732 | erot = 0.915648078732857 | epot = -15.7715228423457 | etot = -14.6424332457755 -502000 ekin = 0.226605416597982 | erot = 0.937383433649182 | epot = -15.8064220961193 | etot = -14.6424332458721 -503000 ekin = 0.238577508977576 | erot = 0.952855183124931 | epot = -15.833865938058 | etot = -14.6424332459555 -504000 ekin = 0.248682347016318 | erot = 0.961503066788369 | epot = -15.8526186598236 | etot = -14.6424332460189 -505000 ekin = 0.256302488969577 | erot = 0.963003656366666 | epot = -15.8617393913931 | etot = -14.6424332460568 -506000 ekin = 0.260937583144178 | erot = 0.957293217920571 | epot = -15.8606640471306 | etot = -14.6424332460659 -507000 ekin = 0.262251679299231 | erot = 0.944571918258594 | epot = -15.8492568436029 | etot = -14.6424332460451 -508000 ekin = 0.260103184111397 | erot = 0.925288564934429 | epot = -15.827824995042 | etot = -14.6424332459962 -509000 ekin = 0.254554875280442 | erot = 0.900107536937821 | epot = -15.7970956581413 | etot = -14.6424332459231 -510000 ekin = 0.245864483348175 | erot = 0.86986171798534 | epot = -15.7581594471648 | etot = -14.6424332458313 -511000 ekin = 0.234458914526877 | erot = 0.835496660126416 | epot = -15.7123888203806 | etot = -14.6424332457274 -512000 ekin = 0.220896820239971 | erot = 0.798011684065844 | epot = -15.6613417499238 | etot = -14.642433245618 -513000 ekin = 0.205824805087871 | erot = 0.758403224578284 | epot = -15.6066612751758 | etot = -14.6424332455096 -514000 ekin = 0.189932244116161 | erot = 0.717614706860263 | epot = -15.5499801963839 | etot = -14.6424332454075 -515000 ekin = 0.173908748199765 | erot = 0.676495918872529 | epot = -15.4928379123883 | etot = -14.642433245316 -516000 ekin = 0.158407108508989 | erot = 0.635773516025286 | epot = -15.4366138697725 | etot = -14.6424332452382 -517000 ekin = 0.144013350183886 | erot = 0.596033149118079 | epot = -15.3824797444782 | etot = -14.6424332451762 -518000 ekin = 0.131224514117994 | erot = 0.557712825688904 | epot = -15.3313705849374 | etot = -14.6424332451305 -519000 ekin = 0.120434042405807 | erot = 0.521106495597668 | epot = -15.2839737831041 | etot = -14.6424332451006 -520000 ekin = 0.111924165176683 | erot = 0.486376443199705 | epot = -15.2407338534619 | etot = -14.6424332450855 -521000 ekin = 0.105864424815849 | erot = 0.453572806060381 | epot = -15.2018704759593 | etot = -14.6424332450831 -522000 ekin = 0.102315362067358 | erot = 0.422658367131465 | epot = -15.1674069742899 | etot = -14.6424332450911 -523000 ekin = 0.101236366465137 | erot = 0.393536647096961 | epot = -15.1372062586691 | etot = -14.642433245107 -524000 ekin = 0.102496717236706 | erot = 0.366081244308194 | epot = -15.1110112066729 | etot = -14.642433245128 -525000 ekin = 0.105888887335992 | erot = 0.34016434321467 | epot = -15.0884864757021 | etot = -14.6424332451514 -526000 ekin = 0.111143247850877 | erot = 0.315682368378667 | epot = -15.0692588614047 | etot = -14.6424332451752 -527000 ekin = 0.117943398962365 | erot = 0.292576937806993 | epot = -15.0529535819666 | etot = -14.6424332451972 -528000 ekin = 0.125941474255752 | erot = 0.270849598243849 | epot = -15.0392243177156 | etot = -14.642433245216 -529000 ekin = 0.134772916010328 | erot = 0.250569317239513 | epot = -15.0277754784806 | etot = -14.6424332452307 -530000 ekin = 0.144070383403691 | erot = 0.231872340652251 | epot = -15.018375969297 | etot = -14.6424332452411 -531000 ekin = 0.153476601970616 | erot = 0.21495474143537 | epot = -15.0108645886531 | etot = -14.6424332452472 -532000 ekin = 0.162656054078885 | erot = 0.200058697649297 | epot = -15.0051479969778 | etot = -14.6424332452496 -533000 ekin = 0.171305419081474 | erot = 0.187454143184918 | epot = -15.0011928075154 | etot = -14.642433245249 -534000 ekin = 0.179162595540396 | erot = 0.177417842695335 | epot = -14.9990136834823 | etot = -14.6424332452466 -535000 ekin = 0.186014006486671 | erot = 0.170212094444235 | epot = -14.9986593461737 | etot = -14.6424332452428 -536000 ekin = 0.191699759240431 | erot = 0.166065149228291 | epot = -15.0001981537075 | etot = -14.6424332452388 -537000 ekin = 0.196116169931534 | erot = 0.165155084981491 | epot = -15.0037045001481 | etot = -14.642433245235 -538000 ekin = 0.199215220533694 | erot = 0.167598364573351 | epot = -15.0092468303393 | etot = -14.6424332452323 -539000 ekin = 0.201000709669595 | erot = 0.173443713619053 | epot = -15.0168776685196 | etot = -14.6424332452309 -540000 ekin = 0.201521164038038 | erot = 0.182671367033605 | epot = -15.0266257763031 | etot = -14.6424332452315 -541000 ekin = 0.200859940141528 | erot = 0.195197211442955 | epot = -15.0384903968187 | etot = -14.6424332452342 -542000 ekin = 0.199123298889056 | erot = 0.210880936223658 | epot = -15.052437480352 | etot = -14.6424332452393 -543000 ekin = 0.19642751938404 | erot = 0.22953701778937 | epot = -15.0683977824199 | etot = -14.6424332452465 -544000 ekin = 0.192886294945236 | erot = 0.250947202002185 | epot = -15.086266742204 | etot = -14.6424332452566 -545000 ekin = 0.188599710887435 | erot = 0.274873110235089 | epot = -15.1059060663913 | etot = -14.6424332452688 -546000 ekin = 0.183646045242698 | erot = 0.301067663118868 | epot = -15.1271469536447 | etot = -14.6424332452831 -547000 ekin = 0.178077473818678 | erot = 0.329284179373465 | epot = -15.1497948984913 | etot = -14.6424332452992 -548000 ekin = 0.171920510267324 | erot = 0.359282253783629 | epot = -15.1736360093673 | etot = -14.6424332453164 -549000 ekin = 0.165181670578013 | erot = 0.390829837831145 | epot = -15.1984447537432 | etot = -14.6424332453341 -550000 ekin = 0.157858408655518 | erot = 0.423701326917604 | epot = -15.2239929809249 | etot = -14.6424332453518 -551000 ekin = 0.149954809005955 | erot = 0.457671882716344 | epot = -15.2500599370909 | etot = -14.6424332453686 -552000 ekin = 0.141500835823186 | erot = 0.492508662660355 | epot = -15.2764427438674 | etot = -14.6424332453839 -553000 ekin = 0.132573145481932 | erot = 0.527960055124183 | epot = -15.3029664460032 | etot = -14.6424332453971 -554000 ekin = 0.123314645148981 | erot = 0.563744383269515 | epot = -15.329492273826 | etot = -14.6424332454075 -555000 ekin = 0.113949270903167 | erot = 0.599539792623517 | epot = -15.3559223089418 | etot = -14.6424332454152 -556000 ekin = 0.104788088807775 | erot = 0.634977129563511 | epot = -15.3821984637917 | etot = -14.6424332454204 -557000 ekin = 0.0962230654780801 | erot = 0.669637513724341 | epot = -15.4082938246267 | etot = -14.6424332454242 -558000 ekin = 0.0887059614428306 | erot = 0.703055990480491 | epot = -15.4341951973517 | etot = -14.6424332454284 -559000 ekin = 0.0827118847741739 | erot = 0.734732129423963 | epot = -15.4598772596329 | etot = -14.6424332454348 -560000 ekin = 0.0786899547259678 | erot = 0.764147748398776 | epot = -15.4852709485703 | etot = -14.6424332454456 -561000 ekin = 0.077006772063353 | erot = 0.790791153075906 | epot = -15.5102311706018 | etot = -14.6424332454625 -562000 ekin = 0.0778911706764506 | erot = 0.814186471629049 | epot = -15.534510887792 | etot = -14.6424332454865 -563000 ekin = 0.0813901113672784 | erot = 0.833925925482987 | epot = -15.5577492823675 | etot = -14.6424332455173 -564000 ekin = 0.0873448530219235 | erot = 0.849702302565643 | epot = -15.57948040114 | etot = -14.6424332455524 -565000 ekin = 0.0953935152542986 | erot = 0.861338569497109 | epot = -15.5991653303401 | etot = -14.6424332455887 -566000 ekin = 0.105001366119689 | erot = 0.868811531657212 | epot = -15.6162461433986 | etot = -14.6424332456216 -567000 ekin = 0.115514789210836 | erot = 0.872266750928061 | epot = -15.6302147857854 | etot = -14.6424332456465 -568000 ekin = 0.126230320990563 | erot = 0.87202254676091 | epot = -15.6406861134105 | etot = -14.642433245659 -569000 ekin = 0.136467575205463 | erot = 0.868561781937853 | epot = -15.6474626027996 | etot = -14.6424332456563 -570000 ekin = 0.145634823229245 | erot = 0.862511177262726 | epot = -15.6505792461291 | etot = -14.6424332456371 -571000 ekin = 0.153278250260091 | erot = 0.854608991356116 | epot = -15.6503204872188 | etot = -14.6424332456026 -572000 ekin = 0.159109636953922 | erot = 0.845662918616649 | epot = -15.6472058011259 | etot = -14.6424332455553 -573000 ekin = 0.163011362017366 | erot = 0.83650089231986 | epot = -15.6419454998373 | etot = -14.6424332455001 -574000 ekin = 0.165021239080139 | erot = 0.827918058205197 | epot = -15.6353725427275 | etot = -14.6424332454422 -575000 ekin = 0.165302195908603 | erot = 0.82062347970414 | epot = -15.6283589210001 | etot = -14.6424332453874 -576000 ekin = 0.164102988101199 | erot = 0.815190165398918 | epot = -15.6217263988412 | etot = -14.6424332453411 -577000 ekin = 0.161716152387156 | erot = 0.812011817944536 | epot = -15.6161612156399 | etot = -14.6424332453082 -578000 ekin = 0.158438569371811 | erot = 0.81126934569462 | epot = -15.6121411603585 | etot = -14.6424332452921 -579000 ekin = 0.154538688869358 | erot = 0.812909695780722 | epot = -15.6098816299449 | etot = -14.6424332452948 -580000 ekin = 0.150232988454481 | erot = 0.816638977241796 | epot = -15.6093052110129 | etot = -14.6424332453166 -581000 ekin = 0.145672809814969 | erot = 0.821931135410972 | epot = -15.6100371905821 | etot = -14.6424332453562 -582000 ekin = 0.140941476791511 | erot = 0.828052590350848 | epot = -15.611427312553 | etot = -14.6424332454106 -583000 ekin = 0.136060602599167 | erot = 0.834102246896349 | epot = -15.6125960949712 | etot = -14.6424332454757 -584000 ekin = 0.131003759896591 | erot = 0.839065139158288 | epot = -15.6125021446008 | etot = -14.642433245546 -585000 ekin = 0.125715216483012 | erot = 0.841876757449037 | epot = -15.6100252195478 | etot = -14.6424332456157 -586000 ekin = 0.120131224768942 | erot = 0.841493945666758 | epot = -15.6040584161146 | etot = -14.6424332456789 -587000 ekin = 0.114201380572126 | erot = 0.836967317753738 | epot = -15.5936019440558 | etot = -14.6424332457299 -588000 ekin = 0.107907808226734 | erot = 0.827509595983212 | epot = -15.577850649974 | etot = -14.642433245764 -589000 ekin = 0.101280337909725 | erot = 0.812554260673577 | epot = -15.556267844361 | etot = -14.6424332457777 -590000 ekin = 0.0944063548788355 | erot = 0.79179948842053 | epot = -15.5286390890686 | etot = -14.6424332457692 -591000 ekin = 0.0874345511052061 | erot = 0.765233519223278 | epot = -15.4951013160667 | etot = -14.6424332457382 -592000 ekin = 0.0805723392085111 | erot = 0.733139214285209 | epot = -15.4561447991801 | etot = -14.6424332456864 -593000 ekin = 0.0740771594080883 | erot = 0.696077455348681 | epot = -15.4125878603738 | etot = -14.642433245617 -594000 ekin = 0.0682423089599854 | erot = 0.654850963358098 | epot = -15.3655265178525 | etot = -14.6424332455344 -595000 ekin = 0.0633782539014572 | erot = 0.610451848323546 | epot = -15.3162633476691 | etot = -14.6424332454441 -596000 ekin = 0.0597906540649578 | erot = 0.563997548401054 | epot = -15.2662214478181 | etot = -14.6424332453521 -597000 ekin = 0.0577565493624065 | erot = 0.516660644084201 | epot = -15.216850438711 | etot = -14.6424332452644 -598000 ekin = 0.0575003158536251 | erot = 0.46959829435358 | epot = -15.1695318553938 | etot = -14.6424332451866 -599000 ekin = 0.0591710965286367 | erot = 0.423886769451031 | epot = -15.1254911111031 | etot = -14.6424332451235 -600000 ekin = 0.0628234356891102 | erot = 0.380465849281421 | epot = -15.0857225300491 | etot = -14.6424332450786 -601000 ekin = 0.0684027903378405 | erot = 0.340096852289037 | epot = -15.0509328876809 | etot = -14.6424332450541 -602000 ekin = 0.0757374499128925 | erot = 0.303336891508809 | epot = -15.0215075864722 | etot = -14.6424332450505 -603000 ekin = 0.0845381560106828 | erot = 0.270530726252434 | epot = -14.99750212733 | etot = -14.6424332450669 -604000 ekin = 0.0944063594078121 | erot = 0.241820347963461 | epot = -14.9786599524719 | etot = -14.6424332451006 -605000 ekin = 0.104851562460535 | erot = 0.217171224791041 | epot = -14.9644560323989 | etot = -14.6424332451473 -606000 ekin = 0.115317556389795 | erot = 0.196412930356109 | epot = -14.9541637319474 | etot = -14.6424332452015 -607000 ekin = 0.125216580353228 | erot = 0.179290709847405 | epot = -14.9469405354578 | etot = -14.6424332452571 -608000 ekin = 0.133969542490509 | erot = 0.165523445157638 | epot = -14.9419262329558 | etot = -14.6424332453076 -609000 ekin = 0.141049537028455 | erot = 0.154862582265071 | epot = -14.9383453646402 | etot = -14.6424332453467 -610000 ekin = 0.146025095175882 | erot = 0.147146040888404 | epot = -14.9356043814333 | etot = -14.6424332453691 -611000 ekin = 0.148599079335686 | erot = 0.14234111819369 | epot = -14.9333734429005 | etot = -14.6424332453711 -612000 ekin = 0.148639027542167 | erot = 0.140571068727464 | epot = -14.9316433416208 | etot = -14.6424332453511 -613000 ekin = 0.146195193893263 | erot = 0.142121441395694 | epot = -14.9307498805989 | etot = -14.6424332453099 -614000 ekin = 0.141503544704983 | erot = 0.147424293659382 | epot = -14.9313610836151 | etot = -14.6424332452507 -615000 ekin = 0.134972482669517 | erot = 0.157020849768724 | epot = -14.934426577617 | etot = -14.6424332451788 -616000 ekin = 0.127153892887408 | erot = 0.171505679772539 | epot = -14.9410928177611 | etot = -14.6424332451012 -617000 ekin = 0.118700960497153 | erot = 0.191457667915174 | epot = -14.9525918734384 | etot = -14.6424332450261 -618000 ekin = 0.110316794781893 | erot = 0.217364584491491 | epot = -14.970114624235 | etot = -14.6424332449616 -619000 ekin = 0.10269894266605 | erot = 0.24954877623364 | epot = -14.9946809638152 | etot = -14.6424332449155 -620000 ekin = 0.0964852203315238 | erot = 0.288101317493722 | epot = -15.0270197827192 | etot = -14.642433244894 -621000 ekin = 0.0922059091525849 | erot = 0.332831044367661 | epot = -15.0674701984217 | etot = -14.6424332449015 -622000 ekin = 0.0902463647100601 | erot = 0.383233451864067 | epot = -15.115913061514 | etot = -14.6424332449399 -623000 ekin = 0.0908226920702702 | erot = 0.438482716267865 | epot = -15.171738653347 | etot = -14.6424332450089 -624000 ekin = 0.0939716062521546 | erot = 0.497448307340481 | epot = -15.2338531586982 | etot = -14.6424332451056 -625000 ekin = 0.0995541611224779 | erot = 0.558735886785281 | epot = -15.3007232931328 | etot = -14.6424332452251 -626000 ekin = 0.107271859325763 | erot = 0.620750477457113 | epot = -15.3704555821434 | etot = -14.6424332453605 -627000 ekin = 0.11669282673765 | erot = 0.681778220901699 | epot = -15.4409042931431 | etot = -14.6424332455038 -628000 ekin = 0.127285245273588 | erot = 0.740081431769906 | epot = -15.5097999226895 | etot = -14.642433245646 -629000 ekin = 0.138455039153851 | erot = 0.794000196770826 | epot = -15.574888481703 | etot = -14.6424332457784 -630000 ekin = 0.149584842937095 | erot = 0.842052640240528 | epot = -15.6340707290702 | etot = -14.6424332458926 -631000 ekin = 0.160071499853017 | erot = 0.883025442878399 | epot = -15.6855301887135 | etot = -14.6424332459821 -632000 ekin = 0.169359720292761 | erot = 0.916046503426791 | epot = -15.7278394697615 | etot = -14.642433246042 -633000 ekin = 0.176970053692532 | erot = 0.940632922941054 | epot = -15.7600362227033 | etot = -14.6424332460697 -634000 ekin = 0.182519961289937 | erot = 0.956709735134042 | epot = -15.7816629424891 | etot = -14.6424332460651 -635000 ekin = 0.185737466035627 | erot = 0.964597760206376 | epot = -15.7927684722726 | etot = -14.6424332460306 -636000 ekin = 0.186467519303283 | erot = 0.964972204256364 | epot = -15.7938729695302 | etot = -14.6424332459705 -637000 ekin = 0.184671774604459 | erot = 0.958796660376478 | epot = -15.7859016808714 | etot = -14.6424332458905 -638000 ekin = 0.180422825778025 | erot = 0.947239527072856 | epot = -15.770095598648 | etot = -14.6424332457971 -639000 ekin = 0.173894119064824 | erot = 0.931581224196041 | epot = -15.7479085889582 | etot = -14.6424332456973 -640000 ekin = 0.165346701827766 | erot = 0.913120838753206 | epot = -15.7209007861785 | etot = -14.6424332455976 -641000 ekin = 0.155113786103673 | erot = 0.893090060089469 | epot = -15.6906370916966 | etot = -14.6424332455035 -642000 ekin = 0.143583869244195 | erot = 0.872580710305971 | epot = -15.6585978249697 | etot = -14.6424332454196 -643000 ekin = 0.131182953689543 | erot = 0.852490168054141 | epot = -15.6261063670928 | etot = -14.6424332453491 -644000 ekin = 0.118356305761149 | erot = 0.833486853990058 | epot = -15.5942764050452 | etot = -14.642433245294 -645000 ekin = 0.105550209085058 | erot = 0.815995971212585 | epot = -15.5639794255528 | etot = -14.6424332452552 -646000 ekin = 0.0931942744194403 | erot = 0.800204061931068 | epot = -15.5358315815827 | etot = -14.6424332452322 -647000 ekin = 0.0816850001800569 | erot = 0.786079744440791 | epot = -15.5101979898446 | etot = -14.6424332452237 -648000 ekin = 0.0713713598437807 | erot = 0.773407243193091 | epot = -15.4872118482647 | etot = -14.6424332452279 -649000 ekin = 0.0625431628716936 | erot = 0.761828976530777 | epot = -15.4668053846446 | etot = -14.6424332452421 -650000 ekin = 0.0554227735502947 | erot = 0.750893453414337 | epot = -15.4487494722283 | etot = -14.6424332452637 -651000 ekin = 0.0501605027658048 | erot = 0.740104978448961 | epot = -15.4326987265043 | etot = -14.6424332452896 -652000 ekin = 0.0468336713663306 | erot = 0.728972100421323 | epot = -15.4182390171045 | etot = -14.6424332453168 -653000 ekin = 0.0454490492573717 | erot = 0.717052285945757 | epot = -15.4049345805459 | etot = -14.6424332453428 -654000 ekin = 0.0459481524943393 | erot = 0.703990869784694 | epot = -15.3923722676441 | etot = -14.6424332453651 -655000 ekin = 0.0482147495286144 | erot = 0.689552835107378 | epot = -15.3802008300176 | etot = -14.6424332453816 -656000 ekin = 0.0520838761262489 | erot = 0.673646332749853 | epot = -15.368163454267 | etot = -14.6424332453909 -657000 ekin = 0.057351662084844 | erot = 0.656337023115504 | epot = -15.3561219305924 | etot = -14.6424332453921 -658000 ekin = 0.0637853134927951 | erot = 0.637852348219592 | epot = -15.3440709070972 | etot = -14.6424332453848 -659000 ekin = 0.0711326702869636 | erot = 0.618574815847833 | epot = -15.3321407315044 | etot = -14.6424332453696 -660000 ekin = 0.0791308828101084 | erot = 0.599023454708773 | epot = -15.3205875828669 | etot = -14.642433245348 -661000 ekin = 0.0875139366233652 | erot = 0.579822939747469 | epot = -15.3097701216932 | etot = -14.6424332453223 -662000 ekin = 0.0960190004199466 | erot = 0.561660610347632 | epot = -15.300112856063 | etot = -14.6424332452954 -663000 ekin = 0.104391848885314 | erot = 0.545232746054679 | epot = -15.2920578402109 | etot = -14.6424332452709 -664000 ekin = 0.112391863390296 | erot = 0.531182949318074 | epot = -15.286008057961 | etot = -14.6424332452526 -665000 ekin = 0.119797262721329 | erot = 0.520037124796732 | epot = -15.2822676327621 | etot = -14.6424332452441 -666000 ekin = 0.126411190063532 | erot = 0.512141060960607 | epot = -15.2809854962726 | etot = -14.6424332452485 -667000 ekin = 0.132069035725113 | erot = 0.507607681728921 | epot = -15.2821099627213 | etot = -14.6424332452672 -668000 ekin = 0.136646914542181 | erot = 0.506281315754145 | epot = -15.2853614755973 | etot = -14.6424332453009 -669000 ekin = 0.140070616012996 | erot = 0.507725566171501 | epot = -15.2902294275325 | etot = -14.642433245348 -670000 ekin = 0.142323740906653 | erot = 0.511239425098507 | epot = -15.2959964114102 | etot = -14.642433245405 -671000 ekin = 0.143453306303039 | erot = 0.515903234044805 | epot = -15.3017897858151 | etot = -14.6424332454672 -672000 ekin = 0.143571012732396 | erot = 0.520652256717971 | epot = -15.3066565149792 | etot = -14.6424332455288 -673000 ekin = 0.142848733836934 | erot = 0.524371563356863 | epot = -15.3096535427773 | etot = -14.6424332455835 -674000 ekin = 0.141507613277702 | erot = 0.526002362930559 | epot = -15.3099432218337 | etot = -14.6424332456255 -675000 ekin = 0.139801302825577 | erot = 0.524647629024427 | epot = -15.3068821775002 | etot = -14.6424332456502 -676000 ekin = 0.137995095210629 | erot = 0.519664439041358 | epot = -15.3000927799067 | etot = -14.6424332456547 -677000 ekin = 0.136343677285176 | erot = 0.510732098517846 | epot = -15.2895090214411 | etot = -14.642433245638 -678000 ekin = 0.135070664122595 | erot = 0.497888575256361 | epot = -15.27539248498 | etot = -14.6424332456011 -679000 ekin = 0.134352810444857 | erot = 0.481532294132433 | epot = -15.2583183501238 | etot = -14.6424332455465 -680000 ekin = 0.134310862655746 | erot = 0.462390968605226 | epot = -15.2391350767392 | etot = -14.6424332454783 -681000 ekin = 0.135007638923116 | erot = 0.441462941784772 | epot = -15.2189038261091 | etot = -14.6424332454012 -682000 ekin = 0.13645246152458 | erot = 0.419938865037781 | epot = -15.1988245718827 | etot = -14.6424332453204 -683000 ekin = 0.138609887397935 | erot = 0.399112293315445 | epot = -15.1801554259542 | etot = -14.6424332452409 -684000 ekin = 0.141410065648248 | erot = 0.380287181762368 | epot = -15.1641304925783 | etot = -14.6424332451677 -685000 ekin = 0.144758102722225 | erot = 0.364688846299406 | epot = -15.1518801941271 | etot = -14.6424332451055 -686000 ekin = 0.148540467119406 | erot = 0.353383275614485 | epot = -15.1443569877923 | etot = -14.6424332450585 -687000 ekin = 0.152627512098693 | erot = 0.347208212230851 | epot = -15.1422689693595 | etot = -14.64243324503 -688000 ekin = 0.156872371008209 | erot = 0.346718408271121 | epot = -15.1460240243023 | etot = -14.642433245023 -689000 ekin = 0.161107527974744 | erot = 0.352146941115391 | epot = -15.1556877141291 | etot = -14.642433245039 -690000 ekin = 0.165141087380609 | erot = 0.363384304942047 | epot = -15.1709586374011 | etot = -14.6424332450784 -691000 ekin = 0.168755042649038 | erot = 0.379976931156532 | epot = -15.1911652189456 | etot = -14.64243324514 -692000 ekin = 0.171707649703648 | erot = 0.40114655839773 | epot = -15.2152874533222 | etot = -14.6424332452208 -693000 ekin = 0.173741393443047 | erot = 0.425831232788526 | epot = -15.2420058715477 | etot = -14.6424332453161 -694000 ekin = 0.17459711062473 | erot = 0.452747528139949 | epot = -15.2697778841842 | etot = -14.6424332454195 -695000 ekin = 0.174033757472198 | erot = 0.480471830922223 | epot = -15.2969388339179 | etot = -14.6424332455235 -696000 ekin = 0.171852263364718 | erot = 0.507536398158151 | epot = -15.3218219071426 | etot = -14.6424332456197 -697000 ekin = 0.167921065290898 | erot = 0.532533688692959 | epot = -15.3428879996838 | etot = -14.6424332456999 -698000 ekin = 0.162200409476997 | erot = 0.554220619924979 | epot = -15.3588542751587 | etot = -14.6424332457567 -699000 ekin = 0.154762415715614 | erot = 0.571613361027875 | epot = -15.3688090225278 | etot = -14.6424332457844 -700000 ekin = 0.145804230008778 | erot = 0.584063387087836 | epot = -15.372300862876 | etot = -14.6424332457794 -701000 ekin = 0.135652269558596 | erot = 0.59130692272119 | epot = -15.3693924380208 | etot = -14.6424332457411 -702000 ekin = 0.124756460207472 | erot = 0.593482464348829 | epot = -15.3606721702278 | etot = -14.6424332456715 -703000 ekin = 0.113674325951261 | erot = 0.591114401856776 | epot = -15.3472219733834 | etot = -14.6424332455753 -704000 ekin = 0.103045675945596 | erot = 0.585064323196386 | epot = -15.3305432446017 | etot = -14.6424332454597 -705000 ekin = 0.0935593581963268 | erot = 0.576454826534503 | epot = -15.312447430064 | etot = -14.6424332453332 -706000 ekin = 0.0859140824284977 | erot = 0.566573150256555 | epot = -15.2949204778904 | etot = -14.6424332452053 -707000 ekin = 0.0807756759558007 | erot = 0.556763427609362 | epot = -15.2799723486511 | etot = -14.642433245086 -708000 ekin = 0.0787333622600193 | erot = 0.548316855291188 | epot = -15.2694834625354 | etot = -14.6424332449842 -709000 ekin = 0.0802577669151192 | erot = 0.542368667953882 | epot = -15.265059679777 | etot = -14.642433244908 -710000 ekin = 0.0856633545528786 | erot = 0.539809747049216 | epot = -15.2679063464658 | etot = -14.6424332448637 -711000 ekin = 0.0950778519027538 | erot = 0.541219180891322 | epot = -15.2787302776492 | etot = -14.6424332448551 -712000 ekin = 0.108420876622172 | erot = 0.546822307911462 | epot = -15.2976764294175 | etot = -14.6424332448839 -713000 ekin = 0.125393451694849 | erot = 0.556476834657724 | epot = -15.3243035313016 | etot = -14.6424332449491 -714000 ekin = 0.145479367621443 | erot = 0.569687600119355 | epot = -15.3576002127879 | etot = -14.6424332450471 -715000 ekin = 0.167958541116821 | erot = 0.585648522303096 | epot = -15.3960403085922 | etot = -14.6424332451723 -716000 ekin = 0.191931735851186 | erot = 0.603308292531368 | epot = -15.4376732736998 | etot = -14.6424332453172 -717000 ekin = 0.216355400176841 | erot = 0.621454592037002 | epot = -15.4802432376871 | etot = -14.6424332454732 -718000 ekin = 0.240085056510385 | erot = 0.638810139731497 | epot = -15.5213284418726 | etot = -14.6424332456307 -719000 ekin = 0.261925698575292 | erot = 0.65413289598608 | epot = -15.5584918403416 | etot = -14.6424332457802 -720000 ekin = 0.280687969311534 | erot = 0.666312379867044 | epot = -15.5894335950911 | etot = -14.6424332459125 -721000 ekin = 0.295249345589098 | erot = 0.674454385927666 | epot = -15.6121369775362 | etot = -14.6424332460194 -722000 ekin = 0.304619886333681 | erot = 0.677947410255072 | epot = -15.6250005426824 | etot = -14.6424332460937 -723000 ekin = 0.30801198372793 | erot = 0.676505724570388 | epot = -15.626950954428 | etot = -14.6424332461296 -724000 ekin = 0.304912667284322 | erot = 0.670186105899534 | epot = -15.6175320193071 | etot = -14.6424332461232 -725000 ekin = 0.295155116711518 | erot = 0.659377522489357 | epot = -15.5969658852731 | etot = -14.6424332460723 -726000 ekin = 0.27898313490006 | erot = 0.644765363158316 | epot = -15.5661817440354 | etot = -14.642433245977 -727000 ekin = 0.257098790794337 | erot = 0.62727386036282 | epot = -15.5268058969977 | etot = -14.6424332458405 -728000 ekin = 0.230680158274908 | erot = 0.607992016180347 | epot = -15.4811054201246 | etot = -14.6424332456694 -729000 ekin = 0.201354496276652 | erot = 0.588089464034279 | epot = -15.4318772057849 | etot = -14.642433245474 -730000 ekin = 0.171114103979276 | erot = 0.568729214715524 | epot = -15.3822765639636 | etot = -14.6424332452688 -731000 ekin = 0.142168923912243 | erot = 0.550984135070421 | epot = -15.3355863040542 | etot = -14.6424332450715 -732000 ekin = 0.116742007100586 | erot = 0.535763349043612 | epot = -15.2949386010455 | etot = -14.6424332449013 -733000 ekin = 0.0968293027575733 | erot = 0.523753647321484 | epot = -15.2630161948554 | etot = -14.6424332447764 -734000 ekin = 0.0839596135620446 | erot = 0.51537959233841 | epot = -15.2417724506114 | etot = -14.642433244711 -735000 ekin = 0.0789983701792907 | erot = 0.510784464195777 | epot = -15.2322160790874 | etot = -14.6424332447124 -736000 ekin = 0.0820355551944224 | erot = 0.509832642266136 | epot = -15.23430144224 | etot = -14.6424332447794 -737000 ekin = 0.0923827123871587 | erot = 0.51213255085533 | epot = -15.2469485081448 | etot = -14.6424332449023 -738000 ekin = 0.108680448514282 | erot = 0.517077971027511 | epot = -15.2681916646066 | etot = -14.6424332450648 -739000 ekin = 0.12909371568348 | erot = 0.523904364926912 | epot = -15.2954313258572 | etot = -14.6424332452468 -740000 ekin = 0.151555277793917 | erot = 0.53175589578008 | epot = -15.325744419002 | etot = -14.642433245428 -741000 ekin = 0.174012721806586 | erot = 0.539758083454025 | epot = -15.3562040508505 | etot = -14.6424332455899 -742000 ekin = 0.194640916831425 | erot = 0.547090549700052 | epot = -15.3841647122504 | etot = -14.642433245719 -743000 ekin = 0.211995737398774 | erot = 0.55305412533823 | epot = -15.4074831085434 | etot = -14.6424332458064 -744000 ekin = 0.225100508723011 | erot = 0.55712676231043 | epot = -15.4246605168821 | etot = -14.6424332458487 -745000 ekin = 0.233469424487037 | erot = 0.559003260239848 | epot = -15.4349059305736 | etot = -14.6424332458467 -746000 ekin = 0.237079913465485 | erot = 0.558614810500861 | epot = -15.4381279697714 | etot = -14.642433245805 -747000 ekin = 0.236308652985516 | erot = 0.556125790083883 | epot = -15.4348676888006 | etot = -14.6424332457312 -748000 ekin = 0.231845097888681 | erot = 0.551907079331287 | epot = -15.4261854228543 | etot = -14.6424332456343 -749000 ekin = 0.224593843485155 | erot = 0.546487360030866 | epot = -15.4135144490412 | etot = -14.6424332455252 -750000 ekin = 0.215574369393343 | erot = 0.54048623348627 | epot = -15.3984938482945 | etot = -14.6424332454149 -751000 ekin = 0.205824583428144 | erot = 0.53453535676598 | epot = -15.3827931855082 | etot = -14.642433245314 -752000 ekin = 0.196313335743836 | erot = 0.529195815219999 | epot = -15.3679423961962 | etot = -14.6424332452323 -753000 ekin = 0.187866475789588 | erot = 0.524881252733496 | epot = -15.3551809737002 | etot = -14.6424332451771 -754000 ekin = 0.181110613628451 | erot = 0.521796491099419 | epot = -15.3453403498808 | etot = -14.6424332451529 -755000 ekin = 0.176438042206882 | erot = 0.519900210808722 | epot = -15.3387714981766 | etot = -14.642433245161 -756000 ekin = 0.173994962649905 | erot = 0.51889767628673 | epot = -15.3353258841354 | etot = -14.6424332451988 -757000 ekin = 0.17369319027378 | erot = 0.518265706184262 | epot = -15.3343921417188 | etot = -14.6424332452608 -758000 ekin = 0.175243155018255 | erot = 0.517307659823357 | epot = -15.3349840601802 | etot = -14.6424332453386 -759000 ekin = 0.178203703096654 | erot = 0.515231902166286 | epot = -15.3358688506855 | etot = -14.6424332454225 -760000 ekin = 0.182042463552526 | erot = 0.511243837950772 | epot = -15.3357195470057 | etot = -14.6424332455024 -761000 ekin = 0.186199747764921 | erot = 0.504639825549507 | epot = -15.3332728188834 | etot = -14.642433245569 -762000 ekin = 0.190149235948631 | erot = 0.494891409035836 | epot = -15.3274738905994 | etot = -14.6424332456149 -763000 ekin = 0.193449921097639 | erot = 0.481710238289171 | epot = -15.3175934050221 | etot = -14.6424332456353 -764000 ekin = 0.19578555242884 | erot = 0.465087294353515 | epot = -15.30330609241 | etot = -14.6424332456277 -765000 ekin = 0.196989678186415 | erot = 0.445303873493914 | epot = -15.284726797273 | etot = -14.6424332455926 -766000 ekin = 0.197055919183636 | erot = 0.422915440293736 | epot = -15.2624046050104 | etot = -14.642433245533 -767000 ekin = 0.196134076493768 | erot = 0.398712320924378 | epot = -15.2372796428716 | etot = -14.6424332454534 -768000 ekin = 0.194513096651584 | erot = 0.373662938959247 | epot = -15.2106092809709 | etot = -14.6424332453601 -769000 ekin = 0.192592017625517 | erot = 0.348845887485673 | epot = -15.1838711503712 | etot = -14.64243324526 -770000 ekin = 0.190840163684011 | erot = 0.325376840211974 | epot = -15.1586502490569 | etot = -14.6424332451609 -771000 ekin = 0.189748397224672 | erot = 0.304335529899268 | epot = -15.1365171721947 | etot = -14.6424332450707 -772000 ekin = 0.189774341847475 | erot = 0.28669715391999 | epot = -15.1189047407645 | etot = -14.642433244997 -773000 ekin = 0.191286034497063 | erot = 0.273271857835071 | epot = -15.1069911372783 | etot = -14.6424332449461 -774000 ekin = 0.194510000604886 | erot = 0.264655458968603 | epot = -15.1015987044967 | etot = -14.6424332449232 -775000 ekin = 0.199490639675254 | erot = 0.261194193154345 | epot = -15.1031180777603 | etot = -14.6424332449307 -776000 ekin = 0.20606747706157 | erot = 0.262965803934196 | epot = -15.1114665259647 | etot = -14.642433244969 -777000 ekin = 0.213875019082022 | erot = 0.269778568411809 | epot = -15.126086832529 | etot = -14.6424332450352 -778000 ekin = 0.222366868961445 | erot = 0.281188790675727 | epot = -15.1459889047611 | etot = -14.6424332451239 -779000 ekin = 0.230862102265721 | erot = 0.296535944175963 | epot = -15.1698312916696 | etot = -14.6424332452279 -780000 ekin = 0.238608567016769 | erot = 0.314993169091884 | epot = -15.1960349814469 | etot = -14.6424332453382 -781000 ekin = 0.244855557739683 | erot = 0.335629445236496 | epot = -15.2229182484219 | etot = -14.6424332454457 -782000 ekin = 0.248927612477182 | erot = 0.357478674286721 | epot = -15.2488395323054 | etot = -14.6424332455415 -783000 ekin = 0.250291897528864 | erot = 0.379610269028215 | epot = -15.2723354121748 | etot = -14.6424332456177 -784000 ekin = 0.248613283253074 | erot = 0.401195731122854 | epot = -15.2922422600443 | etot = -14.6424332456684 -785000 ekin = 0.243793133451241 | erot = 0.421566090466491 | epot = -15.3077924696071 | etot = -14.6424332456894 -786000 ekin = 0.235989501853483 | erot = 0.440255905206823 | epot = -15.3186786527393 | etot = -14.6424332456789 -787000 ekin = 0.225617610785701 | erot = 0.457030673432402 | epot = -15.325081529856 | etot = -14.6424332456379 -788000 ekin = 0.213330260903022 | erot = 0.471895861696016 | epot = -15.3276593681683 | etot = -14.6424332455693 -789000 ekin = 0.199978499678437 | erot = 0.485087183883112 | epot = -15.3274989290403 | etot = -14.6424332454787 -790000 ekin = 0.186553834704387 | erot = 0.497043141242962 | epot = -15.3260302213208 | etot = -14.6424332453735 -791000 ekin = 0.174114766793386 | erot = 0.508362048569917 | epot = -15.3249100606257 | etot = -14.6424332452624 -792000 ekin = 0.16370242043235 | erot = 0.51974673918094 | epot = -15.3258824047686 | etot = -14.6424332451553 -793000 ekin = 0.156252224966279 | erot = 0.531940822989476 | epot = -15.3306262930175 | etot = -14.6424332450617 -794000 ekin = 0.152510350034319 | erot = 0.545660777315051 | epot = -15.3406043723398 | etot = -14.6424332449904 -795000 ekin = 0.152964251156929 | erot = 0.561528326980994 | epot = -15.3569258230863 | etot = -14.6424332449484 -796000 ekin = 0.157795747355314 | erot = 0.580007578777949 | epot = -15.3802365710734 | etot = -14.6424332449401 -797000 ekin = 0.166862457855228 | erot = 0.601351255569557 | epot = -15.4106469583922 | etot = -14.6424332449674 -798000 ekin = 0.179709603428652 | erot = 0.625560121845491 | epot = -15.4477029703033 | etot = -14.6424332450292 -799000 ekin = 0.195609966057178 | erot = 0.652359247176569 | epot = -15.4904024583554 | etot = -14.6424332451217 -800000 ekin = 0.213626158786268 | erot = 0.681194021873679 | epot = -15.5372534258987 | etot = -14.6424332452387 -801000 ekin = 0.2326870401884 | erot = 0.711247726386626 | epot = -15.5863680119477 | etot = -14.6424332453727 -802000 ekin = 0.251669429101128 | erot = 0.741480919836206 | epot = -15.6355835944521 | etot = -14.6424332455148 -803000 ekin = 0.269477067853758 | erot = 0.770691008421269 | epot = -15.6826013219307 | etot = -14.6424332456557 -804000 ekin = 0.285110541453684 | erot = 0.797588259158539 | epot = -15.7251320463986 | etot = -14.6424332457864 -805000 ekin = 0.297723982502899 | erot = 0.8208825287997 | epot = -15.7610397572013 | etot = -14.6424332458987 -806000 ekin = 0.30666638768475 | erot = 0.839373432913578 | epot = -15.7884730665839 | etot = -14.6424332459855 -807000 ekin = 0.311506975554297 | erot = 0.852035914445945 | epot = -15.805976136042 | etot = -14.6424332460417 -808000 ekin = 0.312045176252541 | erot = 0.858093398528272 | epot = -15.8125718208451 | etot = -14.6424332460643 -809000 ekin = 0.308306642387587 | erot = 0.857071970758693 | epot = -15.8078118591987 | etot = -14.6424332460525 -810000 ekin = 0.300527220561047 | erot = 0.848831113928854 | epot = -15.7917915804975 | etot = -14.6424332460076 -811000 ekin = 0.289127204421145 | erot = 0.833569138622277 | epot = -15.7651295889768 | etot = -14.6424332459334 -812000 ekin = 0.274678427602345 | erot = 0.811804116493158 | epot = -15.7289157899301 | etot = -14.6424332458346 -813000 ekin = 0.257866835583845 | erot = 0.784333459542837 | epot = -15.6846335408444 | etot = -14.6424332457177 -814000 ekin = 0.239453080594144 | erot = 0.752176980196583 | epot = -15.6340633063802 | etot = -14.6424332455895 -815000 ekin = 0.220233415151612 | erot = 0.716509170266826 | epot = -15.5791758308755 | etot = -14.642433245457 -816000 ekin = 0.201002751046596 | erot = 0.678586569748228 | epot = -15.5220225661217 | etot = -14.6424332453268 -817000 ekin = 0.182521261080197 | erot = 0.639675603865118 | epot = -15.4646301101502 | etot = -14.6424332452049 -818000 ekin = 0.165485401527799 | erot = 0.600985363831631 | epot = -15.4089040104559 | etot = -14.6424332450965 -819000 ekin = 0.150503789780369 | erot = 0.563608719249515 | epot = -15.3565457540356 | etot = -14.6424332450057 -820000 ekin = 0.138078032178435 | erot = 0.528474068972645 | epot = -15.3089853460867 | etot = -14.6424332449356 -821000 ekin = 0.1285883867301 | erot = 0.496309093118099 | epot = -15.2673307247365 | etot = -14.6424332448883 -822000 ekin = 0.122284066136782 | erot = 0.467617125516122 | epot = -15.2323344365175 | etot = -14.6424332448646 -823000 ekin = 0.119278020924313 | erot = 0.442666228479138 | epot = -15.2043774942681 | etot = -14.6424332448646 -824000 ekin = 0.119546158603652 | erot = 0.421490682739058 | epot = -15.1834700862299 | etot = -14.6424332448872 -825000 ekin = 0.122931110514523 | erot = 0.40390434222418 | epot = -15.1692686976689 | etot = -14.6424332449302 -826000 ekin = 0.129150803764299 | erot = 0.389525075000447 | epot = -15.1611091237554 | etot = -14.6424332449907 -827000 ekin = 0.137812176399144 | erot = 0.377809252270954 | epot = -15.158054673735 | etot = -14.6424332450649 -828000 ekin = 0.14843033160834 | erot = 0.368094906963214 | epot = -15.1589584837195 | etot = -14.6424332451479 -829000 ekin = 0.160453205761645 | erot = 0.359651737512377 | epot = -15.1625381885086 | etot = -14.6424332452346 -830000 ekin = 0.173291382896719 | erot = 0.351735589545628 | epot = -15.1674602177614 | etot = -14.6424332453191 -831000 ekin = 0.186352012962919 | erot = 0.343644456330166 | epot = -15.1724297146887 | etot = -14.6424332453957 -832000 ekin = 0.199074924605406 | erot = 0.334772487921297 | epot = -15.1762806579857 | etot = -14.642433245459 -833000 ekin = 0.210968084880445 | erot = 0.324658115189039 | epot = -15.1780594455739 | etot = -14.6424332455044 -834000 ekin = 0.221638757256876 | erot = 0.31302232344262 | epot = -15.1770943262284 | etot = -14.6424332455289 -835000 ekin = 0.230816330001854 | erot = 0.299793483326917 | epot = -15.1730430588598 | etot = -14.642433245531 -836000 ekin = 0.238363132174117 | erot = 0.285116039961078 | epot = -15.1659124176467 | etot = -14.6424332455115 -837000 ekin = 0.244270841530878 | erot = 0.269341751259836 | epot = -15.1560458382641 | etot = -14.6424332454734 -838000 ekin = 0.248642320235611 | erot = 0.253003904104012 | epot = -15.1440794697608 | etot = -14.6424332454211 -839000 ekin = 0.251661569327577 | erot = 0.236776758987282 | epot = -15.1308715736755 | etot = -14.6424332453606 -840000 ekin = 0.253557306828159 | erot = 0.221424057161585 | epot = -15.1174146092877 | etot = -14.6424332452979 -841000 ekin = 0.254567562696711 | erot = 0.20774147574365 | epot = -15.1047422836789 | etot = -14.6424332452386 -842000 ekin = 0.254912814683647 | erot = 0.196498262354328 | epot = -15.0938443222247 | etot = -14.6424332451867 -843000 ekin = 0.254783130765731 | erot = 0.188382921787082 | epot = -15.0855992976979 | etot = -14.6424332451451 -844000 ekin = 0.254340789697796 | erot = 0.183956927272106 | epot = -15.0807309620845 | etot = -14.6424332451146 -845000 ekin = 0.253734932891626 | erot = 0.183619247980584 | epot = -15.0797874259675 | etot = -14.6424332450953 -846000 ekin = 0.253120504196072 | erot = 0.187583282239813 | epot = -15.0831370315223 | etot = -14.6424332450865 -847000 ekin = 0.252671650088183 | erot = 0.195866742639043 | epot = -15.0909716378151 | etot = -14.6424332450879 -848000 ekin = 0.252580915310197 | erot = 0.208294222463049 | epot = -15.103308382873 | etot = -14.6424332450997 -849000 ekin = 0.253039966848168 | erot = 0.224511555531714 | epot = -15.1199847675025 | etot = -14.6424332451226 -850000 ekin = 0.254204001798429 | erot = 0.244010590097668 | epot = -15.1406478370534 | etot = -14.6424332451573 -851000 ekin = 0.256148339026697 | erot = 0.266162563602488 | epot = -15.1647441478331 | etot = -14.6424332452039 -852000 ekin = 0.258829686440493 | erot = 0.290257858698055 | epot = -15.1915207903997 | etot = -14.6424332452612 -853000 ekin = 0.262064657828486 | erot = 0.315549558167563 | epot = -15.2200474613222 | etot = -14.6424332453261 -854000 ekin = 0.265534116122544 | erot = 0.3412979477362 | epot = -15.2492653092528 | etot = -14.642433245394 -855000 ekin = 0.268815174653471 | erot = 0.366813004430713 | epot = -15.2780614245432 | etot = -14.642433245459 -856000 ekin = 0.271435486954491 | erot = 0.391492007901263 | epot = -15.3053607403707 | etot = -14.6424332455149 -857000 ekin = 0.272939108062895 | erot = 0.414849750473244 | epot = -15.3302221040925 | etot = -14.6424332455563 -858000 ekin = 0.272951155039673 | erot = 0.436539390687867 | epot = -15.3519237913068 | etot = -14.6424332455792 -859000 ekin = 0.271229880676363 | erot = 0.456362750059196 | epot = -15.3700258763173 | etot = -14.6424332455817 -860000 ekin = 0.267698633833807 | erot = 0.474269718460551 | epot = -15.3844015978586 | etot = -14.6424332455643 -861000 ekin = 0.262455001752809 | erot = 0.490347316007701 | epot = -15.3952355632894 | etot = -14.6424332455289 -862000 ekin = 0.255758797176621 | erot = 0.504799761298855 | epot = -15.4029918039549 | etot = -14.6424332454794 -863000 ekin = 0.24800356434136 | erot = 0.517921532812456 | epot = -15.4083583425742 | etot = -14.6424332454204 -864000 ekin = 0.239677655584812 | erot = 0.530065823503365 | epot = -15.4121767244452 | etot = -14.642433245357 -865000 ekin = 0.231320889445349 | erot = 0.541610953534325 | epot = -15.4153650882738 | etot = -14.6424332452942 -866000 ekin = 0.223481813676273 | erot = 0.552927233331992 | epot = -15.4188422922445 | etot = -14.6424332452362 -867000 ekin = 0.216679174491962 | erot = 0.56434649943238 | epot = -15.4234589191111 | etot = -14.6424332451867 -868000 ekin = 0.211369750018252 | erot = 0.576136138938899 | epot = -15.4299391341059 | etot = -14.6424332451488 -869000 ekin = 0.207923502308352 | erot = 0.588478941151549 | epot = -15.438835688584 | etot = -14.6424332451241 -870000 ekin = 0.206606153000488 | erot = 0.601459626890518 | epot = -15.4504990250047 | etot = -14.6424332451137 -871000 ekin = 0.207568796758665 | erot = 0.615058451105769 | epot = -15.4650604929824 | etot = -14.6424332451179 -872000 ekin = 0.210843969902117 | erot = 0.629151875759721 | epot = -15.4824290907979 | etot = -14.642433245136 -873000 ekin = 0.216347593119518 | erot = 0.643519970833803 | epot = -15.50230080912 | etot = -14.6424332451667 -874000 ekin = 0.223886305143568 | erot = 0.657859909730861 | epot = -15.5241794600824 | etot = -14.642433245208 -875000 ekin = 0.233169807553262 | erot = 0.671804662211148 | epot = -15.5474077150218 | etot = -14.6424332452574 -876000 ekin = 0.243827877963711 | erot = 0.684945735800201 | epot = -15.571206859076 | etot = -14.642433245312 -877000 ekin = 0.255431632546027 | erot = 0.696858567354813 | epot = -15.5947234452694 | etot = -14.6424332453685 -878000 ekin = 0.267518408513302 | erot = 0.707128927389039 | epot = -15.6170805813258 | etot = -14.6424332454235 -879000 ekin = 0.279619300259058 | erot = 0.715378495721438 | epot = -15.637431041454 | etot = -14.6424332454735 -880000 ekin = 0.291287955020503 | erot = 0.721287639199418 | epot = -15.6550088397355 | etot = -14.6424332455156 -881000 ekin = 0.302128778464605 | erot = 0.724613422810924 | epot = -15.6691754468228 | etot = -14.6424332455472 -882000 ekin = 0.31182230406878 | erot = 0.725201068177037 | epot = -15.6794566178127 | etot = -14.6424332455669 -883000 ekin = 0.320145243787645 | erot = 0.722987481104317 | epot = -15.6855659704657 | etot = -14.6424332455737 -884000 ekin = 0.326982762198833 | erot = 0.717996120159309 | epot = -15.6874121279266 | etot = -14.6424332455685 -885000 ekin = 0.332330882212394 | erot = 0.710323349672191 | epot = -15.6850874774375 | etot = -14.6424332455529 -886000 ekin = 0.336287673330895 | erot = 0.700117442976369 | epot = -15.6788383618372 | etot = -14.6424332455299 -887000 ekin = 0.339032964151514 | erot = 0.687552454437141 | epot = -15.6690186640918 | etot = -14.6424332455032 -888000 ekin = 0.340797654544245 | erot = 0.672800100945642 | epot = -15.6560310009668 | etot = -14.642433245477 -889000 ekin = 0.341825106158877 | erot = 0.65600340710247 | epot = -15.6402617587168 | etot = -14.6424332454555 -890000 ekin = 0.342328347575086 | erot = 0.637256013166159 | epot = -15.6220176061834 | etot = -14.6424332454421 -891000 ekin = 0.342447730491975 | erot = 0.616590618570723 | epot = -15.6014715945023 | etot = -14.6424332454396 -892000 ekin = 0.342214057411655 | erot = 0.593979026507039 | epot = -15.5786263293678 | etot = -14.6424332454491 -893000 ekin = 0.341522004910065 | erot = 0.569344767734354 | epot = -15.5533000181144 | etot = -14.6424332454699 -894000 ekin = 0.340117934117532 | erot = 0.542587519917411 | epot = -15.5251386995349 | etot = -14.6424332454999 -895000 ekin = 0.337605044782463 | erot = 0.513616778982068 | epot = -15.4936550692998 | etot = -14.6424332455353 -896000 ekin = 0.333467462872296 | erot = 0.482390775175794 | epot = -15.458291483619 | etot = -14.6424332455709 -897000 ekin = 0.327113397522047 | erot = 0.448955709004676 | epot = -15.4185023521276 | etot = -14.6424332456009 -898000 ekin = 0.317936017621463 | erot = 0.413480165460617 | epot = -15.3738494287011 | etot = -14.642433245619 -899000 ekin = 0.305389123797586 | erot = 0.37628007747055 | epot = -15.3241024468869 | etot = -14.6424332456188 -900000 ekin = 0.289072881398034 | erot = 0.337830752319645 | epot = -15.2693368793123 | etot = -14.6424332455946 -901000 ekin = 0.268822686263592 | erot = 0.298764046956938 | epot = -15.2100199787627 | etot = -14.6424332455422 -902000 ekin = 0.24479165397371 | erot = 0.259850521116705 | epot = -15.1470754205494 | etot = -14.642433245459 -903000 ekin = 0.217514571467766 | erot = 0.221968047208425 | epot = -15.0819158640215 | etot = -14.6424332453453 -904000 ekin = 0.187939204416785 | erot = 0.186059692009975 | epot = -15.0164321416314 | etot = -14.6424332452047 -905000 ekin = 0.157410847736408 | erot = 0.153084564880817 | epot = -14.9529286576619 | etot = -14.6424332450446 -906000 ekin = 0.127599356275853 | erot = 0.123965703542096 | epot = -14.8939983046948 | etot = -14.6424332448769 -907000 ekin = 0.100365589134282 | erot = 0.0995389863865378 | epot = -14.8423378202369 | etot = -14.6424332447161 -908000 ekin = 0.077575985596938 | erot = 0.0805066337372383 | epot = -14.8005158639127 | etot = -14.6424332445785 -909000 ekin = 0.0608876950042913 | erot = 0.067398235454302 | epot = -14.770719174938 | etot = -14.6424332444794 -910000 ekin = 0.0515382922982553 | erot = 0.0605415547688289 | epot = -14.7545130914983 | etot = -14.6424332444312 -911000 ekin = 0.0501789452889865 | erot = 0.0600446989609947 | epot = -14.7526568886899 | etot = -14.64243324444 -912000 ekin = 0.0567846925721246 | erot = 0.0657906450220629 | epot = -14.7650085820989 | etot = -14.6424332445047 -913000 ekin = 0.0706603747930615 | erot = 0.0774445361864401 | epot = -14.7905381555972 | etot = -14.6424332446177 -914000 ekin = 0.0905398584091933 | erot = 0.0944735694301048 | epot = -14.8274466726051 | etot = -14.6424332447658 -915000 ekin = 0.114756144628423 | erot = 0.116178630207352 | epot = -14.8733680197685 | etot = -14.6424332449327 -916000 ekin = 0.141447043402261 | erot = 0.141736093138861 | epot = -14.9256163816435 | etot = -14.6424332451024 -917000 ekin = 0.168758535419804 | erot = 0.170247440488293 | epot = -14.9814392211687 | etot = -14.6424332452606 -918000 ekin = 0.195014913439577 | erot = 0.200793639367908 | epot = -15.0382417982038 | etot = -14.6424332453963 -919000 ekin = 0.218837422083594 | erot = 0.232490666335247 | epot = -15.0937613339217 | etot = -14.6424332455029 -920000 ekin = 0.239206641023645 | erot = 0.264542267091037 | epot = -15.1461821536917 | etot = -14.642433245577 -921000 ekin = 0.255474577148561 | erot = 0.296286050801315 | epot = -15.1941938735685 | etot = -14.6424332456186 -922000 ekin = 0.267338631215656 | erot = 0.327229363204391 | epot = -15.2370012400499 | etot = -14.6424332456299 -923000 ekin = 0.274791412214081 | erot = 0.357072039936817 | epot = -15.2742966977655 | etot = -14.6424332456146 -924000 ekin = 0.278059017516243 | erot = 0.385714059432018 | epot = -15.3062063225258 | etot = -14.6424332455775 -925000 ekin = 0.277537405168241 | erot = 0.41324722009486 | epot = -15.3332178707873 | etot = -14.6424332455242 -926000 ekin = 0.273733135238203 | erot = 0.439931173660845 | epot = -15.3560975543592 | etot = -14.6424332454601 -927000 ekin = 0.267211859641411 | erot = 0.46615536388163 | epot = -15.3758004689142 | etot = -14.6424332453911 -928000 ekin = 0.258555847535982 | erot = 0.492389553501975 | epot = -15.3933786463608 | etot = -14.6424332453229 -929000 ekin = 0.248330567891816 | erot = 0.519126582981108 | epot = -15.4098903961335 | etot = -14.6424332452606 -930000 ekin = 0.237059747166114 | erot = 0.546821711631127 | epot = -15.4263147040064 | etot = -14.6424332452091 -931000 ekin = 0.225208144805798 | erot = 0.57583328292282 | epot = -15.4434746729008 | etot = -14.6424332451722 -932000 ekin = 0.213171319365834 | erot = 0.606369490850999 | epot = -15.4619740553695 | etot = -14.6424332451527 -933000 ekin = 0.201271722995926 | erot = 0.638445690378123 | epot = -15.4821506585261 | etot = -14.6424332451521 -934000 ekin = 0.189760460110219 | erot = 0.671856006698404 | epot = -15.5040497119793 | etot = -14.6424332451707 -935000 ekin = 0.178823941838474 | erot = 0.706161996586672 | epot = -15.5274191836322 | etot = -14.6424332452071 -936000 ekin = 0.168594479115077 | erot = 0.740699865836542 | epot = -15.5517275902104 | etot = -14.6424332452587 -937000 ekin = 0.159163635635008 | erot = 0.774606336205393 | epot = -15.5762032171623 | etot = -14.6424332453219 -938000 ekin = 0.150596971915019 | erot = 0.806861786795504 | epot = -15.5998920041024 | etot = -14.6424332453919 -939000 ekin = 0.14294871163255 | erot = 0.836347883525934 | epot = -15.6217298406219 | etot = -14.6424332454634 -940000 ekin = 0.136274889171307 | erot = 0.861915676028113 | epot = -15.6406238107306 | etot = -14.6424332455312 -941000 ekin = 0.130643703199096 | erot = 0.882459199119799 | epot = -15.6555361479089 | etot = -14.64243324559 -942000 ekin = 0.126142088160929 | erot = 0.896989065171445 | epot = -15.6655643989678 | etot = -14.6424332456355 -943000 ekin = 0.122877886110413 | erot = 0.904700444358206 | epot = -15.6700115761326 | etot = -14.642433245664 -944000 ekin = 0.120977407412306 | erot = 0.905030230236292 | epot = -15.6684408833221 | etot = -14.6424332456735 -945000 ekin = 0.120578563690912 | erot = 0.897699054745102 | epot = -15.6607108640992 | etot = -14.6424332456632 -946000 ekin = 0.121820103593719 | erot = 0.882735070927983 | epot = -15.6469884201554 | etot = -14.6424332456337 -947000 ekin = 0.124827761129314 | erot = 0.860477935595928 | epot = -15.6277389423123 | etot = -14.6424332455871 -948000 ekin = 0.129698334168894 | erot = 0.831563037037535 | epot = -15.6036946167333 | etot = -14.6424332455268 -949000 ekin = 0.136482857558376 | erot = 0.796887554721867 | epot = -15.5758036577374 | etot = -14.6424332454571 -950000 ekin = 0.145170138931399 | erot = 0.757561255988068 | epot = -15.5451646403023 | etot = -14.6424332453828 -951000 ekin = 0.155672002995351 | erot = 0.714845916093614 | epot = -15.512951164398 | etot = -14.642433245309 -952000 ekin = 0.167811650836438 | erot = 0.670087833250183 | epot = -15.4803327293273 | etot = -14.6424332452407 -953000 ekin = 0.181316579471426 | erot = 0.624648095211963 | epot = -15.4483979198658 | etot = -14.6424332451824 -954000 ekin = 0.195817500701304 | erot = 0.579835080695791 | epot = -15.4180858265346 | etot = -14.6424332451375 -955000 ekin = 0.210854606876787 | erot = 0.536843219768805 | epot = -15.390131071754 | etot = -14.6424332451084 -956000 ekin = 0.225892299837379 | erot = 0.496701376791544 | epot = -15.3650269217251 | etot = -14.6424332450962 -957000 ekin = 0.240343066498589 | erot = 0.460233438093954 | epot = -15.3430097496929 | etot = -14.6424332451004 -958000 ekin = 0.25360049383932 | erot = 0.428032849894234 | epot = -15.3240665888525 | etot = -14.6424332451189 -959000 ekin = 0.265080433748221 | erot = 0.400452005459141 | epot = -15.3079656843558 | etot = -14.6424332451485 -960000 ekin = 0.274268068130506 | erot = 0.37760654944986 | epot = -15.294307862765 | etot = -14.6424332451846 -961000 ekin = 0.280767178003527 | erot = 0.359393861249854 | epot = -15.2825942844756 | etot = -14.6424332452222 -962000 ekin = 0.284346484063387 | erot = 0.345524198816839 | epot = -15.2723039281363 | etot = -14.6424332452561 -963000 ekin = 0.284976816089799 | erot = 0.335562232329375 | epot = -15.2629722937007 | etot = -14.6424332452816 -964000 ekin = 0.282852494247959 | erot = 0.328975986497034 | epot = -15.2542617260401 | etot = -14.6424332452952 -965000 ekin = 0.278391086615529 | erot = 0.325189577598941 | epot = -15.2460139095095 | etot = -14.6424332452951 -966000 ekin = 0.272207924679531 | erot = 0.323635640150906 | epot = -15.2382768101118 | etot = -14.6424332452814 -967000 ekin = 0.265065367870656 | erot = 0.323803079987486 | epot = -15.2313016931143 | etot = -14.6424332452561 -968000 ekin = 0.257801293713953 | erot = 0.325275872290767 | epot = -15.2255104112278 | etot = -14.6424332452231 -969000 ekin = 0.251245661474204 | erot = 0.327759142576171 | epot = -15.2214380492373 | etot = -14.642433245187 -970000 ekin = 0.246137008993053 | erot = 0.331089781181015 | epot = -15.2196600353269 | etot = -14.6424332451528 -971000 ekin = 0.243051319616002 | erot = 0.335230325665042 | epot = -15.2207148904062 | etot = -14.6424332451251 -972000 ekin = 0.242353409638639 | erot = 0.340246678804514 | epot = -15.2250333335506 | etot = -14.6424332451075 -973000 ekin = 0.244176338162395 | erot = 0.34627219071044 | epot = -15.2328817739751 | etot = -14.6424332451022 -974000 ekin = 0.248428661657912 | erot = 0.353462430361481 | epot = -15.24432433713 | etot = -14.6424332451106 -975000 ekin = 0.254824314802904 | erot = 0.361946299430119 | epot = -15.2592038593657 | etot = -14.6424332451327 -976000 ekin = 0.262926848820355 | erot = 0.371779749929349 | epot = -15.2771398439173 | etot = -14.6424332451676 -977000 ekin = 0.272199235330701 | erot = 0.38290812326356 | epot = -15.2975406038081 | etot = -14.6424332452139 -978000 ekin = 0.282052066851546 | erot = 0.395142048096898 | epot = -15.3196273602178 | etot = -14.6424332452693 -979000 ekin = 0.291885751913825 | erot = 0.408150081470842 | epot = -15.3424690787159 | etot = -14.6424332453312 -980000 ekin = 0.301125083789806 | erot = 0.421469125222054 | epot = -15.365027454408 | etot = -14.6424332453961 -981000 ekin = 0.309246535917258 | erot = 0.434531423655728 | epot = -15.3862112050331 | etot = -14.6424332454601 -982000 ekin = 0.315799497490744 | erot = 0.446704965615888 | epot = -15.4049377086259 | etot = -14.6424332455192 -983000 ekin = 0.320422573221004 | erot = 0.457342632742922 | epot = -15.4201984515333 | etot = -14.6424332455694 -984000 ekin = 0.322855465258447 | erot = 0.465834622598312 | epot = -15.4311233334637 | etot = -14.6424332456069 -985000 ekin = 0.322946302475138 | erot = 0.471658590972897 | epot = -15.437038139077 | etot = -14.642433245629 -986000 ekin = 0.320653917805709 | erot = 0.474422556589351 | epot = -15.437509720029 | etot = -14.6424332456339 -987000 ekin = 0.316044627362148 | erot = 0.47389675551445 | epot = -15.4323746284979 | etot = -14.6424332456213 -988000 ekin = 0.309283477268748 | erot = 0.470032116944019 | epot = -15.4217488398044 | etot = -14.6424332455917 -989000 ekin = 0.30062052216921 | erot = 0.462964620620772 | epot = -15.406018388337 | etot = -14.642433245547 -990000 ekin = 0.290373280691244 | erot = 0.45300626299374 | epot = -15.3858127891748 | etot = -14.6424332454898 -991000 ekin = 0.278906915705727 | erot = 0.440624526218079 | epot = -15.3619646873473 | etot = -14.6424332454235 -992000 ekin = 0.266613826415212 | erot = 0.426413006890097 | epot = -15.3354600786568 | etot = -14.6424332453515 -993000 ekin = 0.253894212446597 | erot = 0.411056197523472 | epot = -15.3073836552474 | etot = -14.6424332452773 -994000 ekin = 0.241138837000143 | erot = 0.395291372387429 | epot = -15.2788634545919 | etot = -14.6424332452043 -995000 ekin = 0.228714768906998 | erot = 0.379870207854295 | epot = -15.2510182218967 | etot = -14.6424332451354 -996000 ekin = 0.216954417470394 | erot = 0.365522282706593 | epot = -15.2249099452501 | etot = -14.6424332450731 -997000 ekin = 0.20614776645599 | erot = 0.35292206613789 | epot = -15.2015030776133 | etot = -14.6424332450194 -998000 ekin = 0.196537413157798 | erot = 0.342660495990661 | epot = -15.1816311541244 | etot = -14.6424332449759 -999000 ekin = 0.188315843913 | erot = 0.335221830005141 | epot = -15.1659709188617 | etot = -14.6424332449435 -1000000 ekin = 0.181624323067651 | erot = 0.330966139648843 | epot = -15.1550237076396 | etot = -14.6424332449231 - 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -0.00016850969 -Loop time of 18.8945 on 4 procs for 1000000 steps with 10 atoms - -Performance: 45727.664 tau/day, 52925.537 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 | 0.58931 | 7.2806 | 13.001 | 192.7 | 38.53 -Bond | 0.08158 | 0.3024 | 0.49236 | 29.7 | 1.60 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.6616 | 1.8619 | 2.1581 | 13.8 | 9.85 -Output | 2.2173e-05 | 2.4319e-05 | 2.5034e-05 | 0.0 | 0.00 -Modify | 0.20928 | 0.94821 | 1.6085 | 58.7 | 5.02 -Other | | 8.501 | | | 44.99 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 17.5 ave 33 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 70 -Ave neighs/atom = 7 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:18 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 new file mode 100644 index 0000000000..abbd917f05 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 @@ -0,0 +1,172 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 + +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.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 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 +Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 +1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.0173888111295073 | erot = 0.0643039804300221 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136619 | erot = 0.0987844033142066 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948556079 | erot = 0.139336571052565 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.04839505571915 | erot = 0.18508629569208 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336920643 | erot = 0.23507130752353 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406440561 | erot = 0.288273694501537 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563085879 | erot = 0.343654369293472 | epot = -15.0710491710418 | etot = -14.6424332454398 + 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -9.9021593e-05 +Loop time of 0.141929 on 1 procs for 10000 steps with 10 atoms + +Performance: 60875.649 tau/day, 70457.927 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 | 0.11467 | 0.11467 | 0.11467 | 0.0 | 80.79 +Bond | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 3.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.96 +Output | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.00 +Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 12.61 +Other | | 0.002982 | | | 2.10 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 43 ave 43 max 43 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 43 +Ave neighs/atom = 4.3 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 new file mode 100644 index 0000000000..78712bf913 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 @@ -0,0 +1,172 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 + +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.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 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 +Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 +1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450840756 | erot = 0.0366523356056465 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.017388811129498 | erot = 0.0643039804300254 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136422 | erot = 0.098784403314214 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948555727 | erot = 0.139336571052581 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.0483950557190949 | erot = 0.185086295692111 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336919856 | erot = 0.235071307523583 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406439517 | erot = 0.288273694501617 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563084573 | erot = 0.34365436929359 | epot = -15.0710491710418 | etot = -14.6424332454398 + 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -0.00010196899 +Loop time of 0.134536 on 4 procs for 10000 steps with 10 atoms + +Performance: 64220.659 tau/day, 74329.466 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0030077 | 0.052212 | 0.093066 | 17.4 | 38.81 +Bond | 0.00061846 | 0.00234 | 0.0039451 | 2.8 | 1.74 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.013431 | 0.014091 | 0.014596 | 0.4 | 10.47 +Output | 5.0783e-05 | 5.1141e-05 | 5.1498e-05 | 0.0 | 0.04 +Modify | 0.0011578 | 0.0059478 | 0.010331 | 4.8 | 4.42 +Other | | 0.05989 | | | 44.52 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 17.5 ave 33 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 70 +Ave neighs/atom = 7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 similarity index 99% rename from examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 rename to examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 index dd14c3ae11..a5a09af9f4 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -72,6 +72,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 1000000 +run 10000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 deleted file mode 100644 index f59e6bd016..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 +++ /dev/null @@ -1,1161 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -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 - -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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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 = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 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 -Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -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 = 2.067780391377 | 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 = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317 -15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 -16000 ekin = 2.18422481774796 | erot = 2.13029325858584 | 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 = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239 -20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927 -21000 ekin = 2.97591775854817 | erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278 -22000 ekin = 3.04727168578733 | erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348 -23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 -24000 ekin = 2.64866576787001 | erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796 -25000 ekin = 2.29527970143855 | erot = 2.22049811939069 | 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 = -22.7150312690973 | etot = -17.253705973339 -28000 ekin = 2.26500128280479 | erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146 -29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 -30000 ekin = 2.41140146125466 | erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612 -31000 ekin = 2.76447800297261 | erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845 -32000 ekin = 2.08103539953574 | erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775 -33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 -34000 ekin = 2.34180742039869 | erot = 3.10027175201874 | 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 = -18.5890464435416 -37000 ekin = 1.57560528527468 | erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794 -38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 -39000 ekin = 2.54765822667968 | erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012 -40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 -41000 ekin = 2.45176361826215 | erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409 -42000 ekin = 2.68254780786499 | erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266 -43000 ekin = 2.39383336858508 | erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664 -44000 ekin = 2.30758870966958 | erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295 -45000 ekin = 1.84308929771583 | erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122 -46000 ekin = 1.98608215049724 | erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725 -47000 ekin = 1.31457586857024 | erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862 -48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978 -49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 -50000 ekin = 2.48248035385828 | erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979 -51000 ekin = 2.73677705777971 | erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091 -52000 ekin = 3.03746109762767 | erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009 -53000 ekin = 2.4689045601064 | erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892 -54000 ekin = 2.48025904071626 | erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222 -55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 -56000 ekin = 2.36225428889468 | erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363 -57000 ekin = 2.5222034650231 | erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187 -58000 ekin = 2.50677816066749 | erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606 -59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935 -60000 ekin = 3.28881699963202 | erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384 -61000 ekin = 2.42749732003947 | erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124 -62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778 -63000 ekin = 3.66818847100113 | erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008 -64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739 -65000 ekin = 3.37797300912952 | erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833 -66000 ekin = 2.90796062513305 | erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497 -67000 ekin = 2.57641483706472 | erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411 -68000 ekin = 2.5516902727465 | erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056 -69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537 -70000 ekin = 3.08406596014674 | erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626 -71000 ekin = 2.55052721315253 | erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621 -72000 ekin = 1.77666138705941 | erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466 -73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163 -74000 ekin = 3.14875320805144 | erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323 -75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 -76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819 -77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 -78000 ekin = 2.48381695181472 | erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295 -79000 ekin = 3.09582217320064 | erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068 -80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819 -81000 ekin = 2.32322780911516 | erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055 -82000 ekin = 1.54779729878415 | erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726 -83000 ekin = 2.24267653112482 | erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498 -84000 ekin = 2.86948852339533 | erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481 -85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708 -86000 ekin = 3.46160079449538 | erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767 -87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468 -88000 ekin = 3.15348314879937 | erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672 -89000 ekin = 3.30271147105659 | erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747 -90000 ekin = 2.42655906518194 | erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798 -91000 ekin = 1.89051217909395 | erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417 -92000 ekin = 2.07833668466679 | erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594 -93000 ekin = 1.94321435585196 | erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866 -94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963 -95000 ekin = 2.10517721407769 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 -96000 ekin = 2.68821593238919 | erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733 -97000 ekin = 1.95061152706206 | erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957 -98000 ekin = 1.98463063611221 | erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192 -99000 ekin = 2.51292852217217 | erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374 -100000 ekin = 1.8757570387949 | erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555 -101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 -102000 ekin = 1.62075182718474 | erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422 -103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637 -104000 ekin = 2.04513709976292 | erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911 -105000 ekin = 1.87027868596139 | erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552 -106000 ekin = 1.71540784443942 | erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242 -107000 ekin = 2.61024905591622 | erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306 -108000 ekin = 2.13751756724178 | erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241 -109000 ekin = 2.24408198608307 | erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657 -110000 ekin = 1.66706562020821 | erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116 -111000 ekin = 2.30463895640872 | erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291 -112000 ekin = 2.63019524472749 | erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417 -113000 ekin = 2.42282638113981 | erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484 -114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353 -115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 -116000 ekin = 1.51705870113214 | erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913 -117000 ekin = 1.70129809180508 | erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779 -118000 ekin = 2.20482827236051 | erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647 -119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 -120000 ekin = 1.76640390552554 | erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787 -121000 ekin = 2.81281157959688 | erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435 -122000 ekin = 3.25156823587966 | erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938 -123000 ekin = 2.87462309654081 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546 -124000 ekin = 2.18213410260632 | erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356 -125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973 -126000 ekin = 2.47747071965844 | erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419 -127000 ekin = 2.42177426273027 | erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341 -128000 ekin = 2.76000040231245 | erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595 -129000 ekin = 2.78355536315491 | erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156 -130000 ekin = 3.26834278926799 | erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536 -131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282 -132000 ekin = 2.61847248883524 | erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891 -133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202 -134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228 -135000 ekin = 2.46650096367446 | erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585 -136000 ekin = 2.32880805911731 | erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351 -137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954 -138000 ekin = 3.30162084678948 | erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625 -139000 ekin = 2.76669064053124 | erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298 -140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249 -141000 ekin = 2.79316289615844 | erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299 -142000 ekin = 3.51694745558129 | erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156 -143000 ekin = 2.58689934548697 | erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285 -144000 ekin = 3.72611917000993 | erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417 -145000 ekin = 3.61191106831147 | erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225 -146000 ekin = 3.85060594912677 | erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952 -147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587 -148000 ekin = 2.47977997895053 | erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669 -149000 ekin = 2.70771685463074 | erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909 -150000 ekin = 2.60726181496431 | erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521 -151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669 -152000 ekin = 2.41210154812787 | erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016 -153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532 -154000 ekin = 2.34622678455546 | erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638 -155000 ekin = 2.08240965570452 | erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656 -156000 ekin = 2.04576145796301 | erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402 -157000 ekin = 2.36459548410747 | erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566 -158000 ekin = 2.16996178916575 | erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155 -159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809 -160000 ekin = 2.19288173853782 | erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286 -161000 ekin = 2.14059248149909 | erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365 -162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931 -163000 ekin = 2.23068698955417 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963 -164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945 -165000 ekin = 2.65171600986478 | erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536 -166000 ekin = 3.27298673277591 | erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108 -167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741 -168000 ekin = 3.14659813654158 | erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999 -169000 ekin = 2.22493755697302 | erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515 -170000 ekin = 2.41921977325643 | erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128 -171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853 -172000 ekin = 2.86894215563086 | erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816 -173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244 -174000 ekin = 2.45887587066864 | erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069 -175000 ekin = 2.84703517745999 | erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212 -176000 ekin = 2.14025231000119 | erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375 -177000 ekin = 2.5795061901144 | erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941 -178000 ekin = 1.83122028490793 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 -179000 ekin = 2.50706581632049 | erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432 -180000 ekin = 1.88211034410738 | erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356 -181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342 -182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394 -183000 ekin = 2.00937540548925 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 -184000 ekin = 2.69285960778353 | erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498 -185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495 -186000 ekin = 3.2083067153638 | erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416 -187000 ekin = 2.672906100919 | erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862 -188000 ekin = 2.89349337388582 | erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597 -189000 ekin = 2.65435973176118 | erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809 -190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569 -191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921 -192000 ekin = 2.27219103053707 | erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086 -193000 ekin = 1.95008147026928 | erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033 -194000 ekin = 2.45477671526091 | erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052 -195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739 -196000 ekin = 2.67423122149492 | erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552 -197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292 -198000 ekin = 2.66945928982616 | erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483 -199000 ekin = 2.53947964790256 | erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676 -200000 ekin = 2.90451062704866 | erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556 -201000 ekin = 2.68927776239674 | erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158 -202000 ekin = 2.2601329351618 | erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706 -203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197 -204000 ekin = 2.11829086582788 | erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397 -205000 ekin = 1.30964171332167 | erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013 -206000 ekin = 1.39940057572522 | erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455 -207000 ekin = 1.8871608804017 | erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549 -208000 ekin = 1.81558541079753 | erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131 -209000 ekin = 2.79588064252181 | erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445 -210000 ekin = 3.17544887511567 | erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109 -211000 ekin = 2.47442327377226 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 -212000 ekin = 2.36672302145397 | erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306 -213000 ekin = 1.91045426241161 | erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341 -214000 ekin = 1.99794025866061 | erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266 -215000 ekin = 1.97741561009525 | erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754 -216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759 -217000 ekin = 2.10000293878932 | erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164 -218000 ekin = 2.34753598782339 | erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288 -219000 ekin = 2.497223564463 | erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859 -220000 ekin = 1.75274593087921 | erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739 -221000 ekin = 1.78874686645809 | erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375 -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 = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601 -225000 ekin = 2.04245190508395 | erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616 -226000 ekin = 2.37968015829255 | erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495 -227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223 -228000 ekin = 2.06833362780412 | erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977 -229000 ekin = 1.78618617304217 | erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874 -230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891 -231000 ekin = 3.15653922952316 | erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278 -232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371 -233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191 -234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 -235000 ekin = 1.95327191686568 | erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429 -236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355 -237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312 -238000 ekin = 2.21076048871751 | erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754 -239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554 -240000 ekin = 3.08961933821573 | erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825 -241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951 -242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902 -243000 ekin = 1.52065138183895 | erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655 -244000 ekin = 1.90352576583831 | erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164 -245000 ekin = 1.96342069667742 | erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535 -246000 ekin = 2.05478829283868 | erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447 -247000 ekin = 1.54618395739204 | erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101 -248000 ekin = 1.83924983769609 | erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665 -249000 ekin = 1.78703007063825 | erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464 -250000 ekin = 1.69317901626952 | erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384 -251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219 -252000 ekin = 2.04357045453396 | erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452 -253000 ekin = 1.63287738205387 | erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966 -254000 ekin = 2.31269246359595 | erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358 -255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952 -256000 ekin = 1.97163698305487 | erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225 -257000 ekin = 2.21091422886157 | erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798 -258000 ekin = 2.0351730783025 | erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518 -259000 ekin = 2.85718947138204 | erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893 -260000 ekin = 2.90387286634678 | erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698 -261000 ekin = 2.76190440948559 | erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015 -262000 ekin = 3.50919242681178 | erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445 -263000 ekin = 3.07696270254058 | erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299 -264000 ekin = 2.26633389925754 | erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836 -265000 ekin = 1.95747124461577 | erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375 -266000 ekin = 2.34517905801099 | erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383 -267000 ekin = 1.74030193361906 | erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413 -268000 ekin = 2.04858677018814 | erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899 -269000 ekin = 1.93146929709294 | erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378 -270000 ekin = 2.19788894271016 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585 -271000 ekin = 2.21923220579694 | erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639 -272000 ekin = 2.54992061853163 | erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317 -273000 ekin = 1.914618407838 | erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498 -274000 ekin = 1.89671513770876 | erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039 -275000 ekin = 1.78930707116537 | erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688 -276000 ekin = 3.37110328153971 | erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883 -277000 ekin = 2.38921825148496 | erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847 -278000 ekin = 2.51997301930638 | erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216 -279000 ekin = 1.88315206280857 | erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466 -280000 ekin = 2.33534713190787 | erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332 -281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531 -282000 ekin = 2.26373977259215 | erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452 -283000 ekin = 2.1783387139443 | erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209 -284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804 -285000 ekin = 3.15634443167765 | erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934 -286000 ekin = 3.84877574957331 | erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956 -287000 ekin = 3.60615742824732 | erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708 -288000 ekin = 3.19613259393802 | erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787 -289000 ekin = 2.45584885114799 | erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329 -290000 ekin = 2.74570408981357 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 -291000 ekin = 2.10295274468233 | erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567 -292000 ekin = 2.36118713930732 | erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573 -293000 ekin = 2.2786196308825 | erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231 -294000 ekin = 2.93315982813019 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399 -295000 ekin = 2.66360761710434 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 -296000 ekin = 2.18767827164471 | erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977 -297000 ekin = 2.15987738107365 | erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756 -298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089 -299000 ekin = 3.19167138064488 | erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384 -300000 ekin = 3.3133572846982 | erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536 -301000 ekin = 2.39061971962408 | erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778 -302000 ekin = 2.954460706029 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 -303000 ekin = 2.44700205353933 | erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546 -304000 ekin = 2.23578509140697 | erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796 -305000 ekin = 2.35505207220215 | erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887 -306000 ekin = 1.91790567526689 | erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359 -307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 -308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959 -309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 -310000 ekin = 2.50879527040005 | erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571 -311000 ekin = 2.31939145866558 | erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683 -312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 -313000 ekin = 1.6465994694839 | erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889 -314000 ekin = 2.2552391830868 | erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152 -315000 ekin = 2.5352734391515 | erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323 -316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 -317000 ekin = 2.11848744585804 | erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077 -318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644 -319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126 -320000 ekin = 2.45681719546631 | erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463 -321000 ekin = 1.85729238455498 | erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836 -322000 ekin = 1.96132292396412 | erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616 -323000 ekin = 1.94437285233567 | erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754 -324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529 -325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 -326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953 -327000 ekin = 3.05627483509655 | erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066 -328000 ekin = 2.73933273476856 | erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523 -329000 ekin = 2.95907896099514 | erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841 -330000 ekin = 2.90795110595274 | erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234 -331000 ekin = 2.27446048340228 | erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863 -332000 ekin = 2.43262938612094 | erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732 -333000 ekin = 2.47357651298171 | erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985 -334000 ekin = 2.38171387374892 | erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162 -335000 ekin = 2.10465470910016 | erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947 -336000 ekin = 2.61374577374183 | erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052 -337000 ekin = 2.72124526751511 | erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833 -338000 ekin = 1.83524121485421 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194 -339000 ekin = 1.54928432997334 | erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446 -340000 ekin = 1.44405714940632 | erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533 -341000 ekin = 1.67447392575555 | erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456 -342000 ekin = 1.9825676117275 | erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976 -343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 -344000 ekin = 1.77905771753907 | erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073 -345000 ekin = 1.5460499615042 | erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264 -346000 ekin = 1.71554664484034 | erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698 -347000 ekin = 1.38672912049481 | erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379 -348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532 -349000 ekin = 1.83066085453602 | erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738 -350000 ekin = 1.83318738252649 | erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026 -351000 ekin = 1.72790505260219 | erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846 -352000 ekin = 2.80786740016944 | erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621 -353000 ekin = 3.5492801472091 | erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659 -354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557 -355000 ekin = 2.06248783371663 | erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155 -356000 ekin = 2.13415426306312 | erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927 -357000 ekin = 2.75897049849731 | erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468 -358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897 -359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571 -360000 ekin = 2.52669169359923 | erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386 -361000 ekin = 2.60424632123629 | erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306 -362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873 -363000 ekin = 2.91069717970492 | erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013 -364000 ekin = 2.2553832868325 | erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152 -365000 ekin = 2.04575884197224 | erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417 -366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161 -367000 ekin = 2.82509630766737 | erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607 -368000 ekin = 2.81542036602322 | erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563 -369000 ekin = 2.30426035796382 | erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251 -370000 ekin = 2.67871033327547 | erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697 -371000 ekin = 2.19281044135007 | erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407 -372000 ekin = 1.77481259468411 | erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357 -373000 ekin = 2.15551547517191 | erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419 -374000 ekin = 2.71938368055486 | erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796 -375000 ekin = 2.42759321485976 | erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464 -376000 ekin = 3.39126830110572 | erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578 -377000 ekin = 3.20966733323472 | erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757 -378000 ekin = 1.56095946168131 | erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941 -379000 ekin = 1.9498568748538 | erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818 -380000 ekin = 2.65820438237073 | erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118 -381000 ekin = 2.97084599252829 | erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671 -382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512 -383000 ekin = 2.03830671072154 | erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684 -384000 ekin = 2.1060608733416 | erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282 -385000 ekin = 1.89114918519107 | erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885 -386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039 -387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287 -388000 ekin = 1.96387084539616 | erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773 -389000 ekin = 2.50801560941705 | erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581 -390000 ekin = 2.03596866068489 | erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009 -391000 ekin = 1.8098591016452 | erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046 -392000 ekin = 2.17725370142733 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 -393000 ekin = 2.14224634181997 | erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792 -394000 ekin = 1.97769550804367 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 -395000 ekin = 2.03687268736298 | erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508 -396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 -397000 ekin = 2.41744222422408 | erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856 -398000 ekin = 3.58905654436294 | erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422 -399000 ekin = 2.65051654249497 | erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279 -400000 ekin = 2.49402752614129 | erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687 -401000 ekin = 2.04176177605462 | erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905 -402000 ekin = 2.44505875861459 | erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404 -403000 ekin = 2.54858079745147 | erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063 -404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 -405000 ekin = 2.47328118101332 | erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393 -406000 ekin = 2.24891173527799 | erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032 -407000 ekin = 2.0107940045037 | erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225 -408000 ekin = 2.59464051790823 | erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364 -409000 ekin = 2.37170880608734 | erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245 -410000 ekin = 1.99754661347185 | erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979 -411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065 -412000 ekin = 1.98214047746227 | erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139 -413000 ekin = 2.39078873487373 | erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599 -414000 ekin = 2.40821090859775 | erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577 -415000 ekin = 2.74601981183015 | erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503 -416000 ekin = 2.08828454200993 | erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244 -417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619 -418000 ekin = 2.42716528853985 | erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363 -419000 ekin = 3.04095103685797 | erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764 -420000 ekin = 2.6360746280152 | erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629 -421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489 -422000 ekin = 2.72457425772367 | erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623 -423000 ekin = 2.11402997037893 | erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147 -424000 ekin = 1.8895880210325 | erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039 -425000 ekin = 2.3595116370971 | erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645 -426000 ekin = 2.23706657164627 | erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562 -427000 ekin = 1.88801598248841 | erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666 -428000 ekin = 1.92849031333042 | erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223 -429000 ekin = 1.70536802258415 | erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572 -430000 ekin = 2.30226095973205 | erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527 -431000 ekin = 2.45988288454318 | erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583 -432000 ekin = 2.80869332724974 | erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454 -433000 ekin = 2.21130556188282 | erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266 -434000 ekin = 2.60574953870752 | erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923 -435000 ekin = 2.30377529593091 | erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997 -436000 ekin = 2.42707603554825 | erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522 -437000 ekin = 1.65090540276074 | erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944 -438000 ekin = 1.56145302974407 | erot = 2.60950810563796 | epot = -23.1303770792279 | etot = -18.9594159438458 -439000 ekin = 2.30955439722234 | erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163 -440000 ekin = 2.53037674867674 | erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005 -441000 ekin = 2.80107707952534 | erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011 -442000 ekin = 2.92536323090713 | erot = 2.88384500930016 | epot = -23.1123001627208 | etot = -17.3030919225135 -443000 ekin = 1.96543935969482 | erot = 1.753449631552 | epot = -23.0380529084378 | etot = -19.3191639171909 -444000 ekin = 2.00309477401363 | erot = 2.23897509587738 | epot = -22.9472103119533 | etot = -18.7051404420623 -445000 ekin = 2.20302071819722 | erot = 2.06928381371827 | epot = -22.7775434364172 | etot = -18.5052389045017 -446000 ekin = 2.43487889302299 | erot = 2.37751556007799 | epot = -22.6838190597697 | etot = -17.8714246066687 -447000 ekin = 2.2620819636031 | erot = 2.41400188145198 | epot = -22.7082516636546 | etot = -18.0321678185995 -448000 ekin = 2.16184472791984 | erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637 -449000 ekin = 2.21107967973114 | erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974 -450000 ekin = 2.7467774000444 | erot = 1.97222921372039 | epot = -22.8607559267161 | etot = -18.1417493129513 -451000 ekin = 2.2050889378155 | erot = 2.13042736119386 | epot = -22.8862608894796 | etot = -18.5507445904703 -452000 ekin = 2.52760608607095 | erot = 2.340068156366 | epot = -22.9138111972133 | etot = -18.0461369547764 -453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962927 -454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759 -455000 ekin = 2.04195793930991 | erot = 2.7963904374768 | epot = -22.6032980500354 | etot = -17.7649496732487 -456000 ekin = 2.00799933710202 | erot = 2.53653815407519 | epot = -22.4355596266522 | etot = -17.891022135475 -457000 ekin = 2.60426208759883 | erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847 -458000 ekin = 2.01368468059038 | erot = 1.99613816245311 | epot = -22.2549400327206 | etot = -18.2451171896771 -459000 ekin = 1.73688781588865 | erot = 2.48572034306893 | epot = -22.2282088298767 | etot = -18.0056006709191 -460000 ekin = 1.91682575775988 | erot = 2.08308677023945 | epot = -22.2211874714416 | etot = -18.2212749434423 -461000 ekin = 1.54933673126938 | erot = 1.29454502815254 | epot = -22.1945151049368 | etot = -19.3506333455149 -462000 ekin = 2.44160489340629 | erot = 1.34721473707675 | epot = -22.2846713076971 | etot = -18.495851677214 -463000 ekin = 2.63165365707667 | erot = 2.0814376012804 | epot = -22.4004513395625 | etot = -17.6873600812054 -464000 ekin = 2.67929276186416 | erot = 3.7256379306109 | epot = -22.5200042545289 | etot = -16.1150735620538 -465000 ekin = 1.94880111369479 | erot = 2.23148844819349 | epot = -22.685554296329 | etot = -18.5052647344407 -466000 ekin = 2.13853049638891 | erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311047 -467000 ekin = 2.46452767169615 | erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050897 -468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810619 -469000 ekin = 2.498810820967 | erot = 2.63615462725918 | epot = -23.0547833968841 | etot = -17.9198179486579 -470000 ekin = 2.91491361681313 | erot = 3.19115611298995 | epot = -23.0448741101699 | etot = -16.9388043803669 -471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468 -472000 ekin = 2.18486807923518 | erot = 2.00687069908098 | epot = -22.9563182572702 | etot = -18.764579478954 -473000 ekin = 2.36185345820899 | erot = 2.86259041401025 | epot = -22.9161024426125 | etot = -17.6916585703933 -474000 ekin = 2.17077693495272 | erot = 2.59376596740918 | epot = -22.7894018760353 | etot = -18.0248589736733 -475000 ekin = 2.37844153079293 | erot = 2.01112751381906 | epot = -22.6793191497969 | etot = -18.2897501051849 -476000 ekin = 2.08763676439641 | erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566 -477000 ekin = 2.52249432714936 | erot = 3.55251934739865 | epot = -22.6424099194917 | etot = -16.5673962449437 -478000 ekin = 2.40424947791157 | erot = 2.73239117258611 | epot = -22.544776325228 | etot = -17.4081356747303 -479000 ekin = 1.27637524434413 | erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745 -480000 ekin = 1.81374950293817 | erot = 2.14389317135941 | epot = -22.4678405170785 | etot = -18.5101978427809 -481000 ekin = 2.394967741862 | erot = 3.1829944182452 | epot = -22.4930736763178 | etot = -16.9151115162106 -482000 ekin = 3.21051763720184 | erot = 2.40962326270834 | epot = -22.4479376181304 | etot = -16.8277967182202 -483000 ekin = 3.06081116762377 | erot = 2.49856996934407 | epot = -22.4288948733282 | etot = -16.8695137363604 -484000 ekin = 2.7452293328759 | erot = 2.530126299931 | epot = -22.4837563329191 | etot = -17.2084007001122 -485000 ekin = 3.33103095180521 | erot = 2.42091818181916 | epot = -22.4922555047182 | etot = -16.7403063710938 -486000 ekin = 1.99323479363108 | erot = 1.76127718142275 | epot = -22.5432098594132 | etot = -18.7886978843593 -487000 ekin = 2.64825718911653 | erot = 2.50204426232019 | epot = -22.6407366935242 | etot = -17.4904352420874 -488000 ekin = 1.7638589171947 | erot = 2.642665551735 | epot = -22.6990728058786 | etot = -18.2925483369489 -489000 ekin = 2.10357630534276 | erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332 -490000 ekin = 2.33515649128314 | erot = 2.32995416999057 | epot = -22.7920703811403 | etot = -18.1269597198666 -491000 ekin = 2.48752587426647 | erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668 -492000 ekin = 3.29820665204488 | erot = 2.18682924183923 | epot = -22.7674519489923 | etot = -17.2824160551082 -493000 ekin = 3.40238156707505 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047453 -494000 ekin = 3.59348050162499 | erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035 -495000 ekin = 2.52030309238562 | erot = 2.16229430067424 | epot = -22.6973031832711 | etot = -18.0147057902113 -496000 ekin = 1.96100991422337 | erot = 3.58581695215168 | epot = -22.7342002900883 | etot = -17.1873734237132 -497000 ekin = 2.2228647925968 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095049 -498000 ekin = 1.71033952564695 | erot = 2.41331591511584 | epot = -22.7131621100868 | etot = -18.589506669324 -499000 ekin = 2.41919864300729 | erot = 2.82349519531823 | epot = -22.7304918052927 | etot = -17.4877979669671 -500000 ekin = 2.76271068346558 | erot = 2.22796445937144 | epot = -22.810945568044 | etot = -17.820270425207 -501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957 -502000 ekin = 2.96175345860855 | erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206 -503000 ekin = 2.51126831088417 | erot = 2.88572311841925 | epot = -22.8673362278446 | etot = -17.4703447985412 -504000 ekin = 2.84611165351303 | erot = 2.67626783872457 | epot = -22.7848919576011 | etot = -17.2625124653635 -505000 ekin = 2.96124584448914 | erot = 2.59100575301934 | epot = -22.8251284225259 | etot = -17.2728768250174 -506000 ekin = 2.19858217910528 | erot = 1.97142936872075 | epot = -22.8530995461461 | etot = -18.6830879983201 -507000 ekin = 2.27398115142402 | erot = 2.68837996151516 | epot = -22.8141163798141 | etot = -17.8517552668749 -508000 ekin = 2.64439339973837 | erot = 2.0475646786945 | epot = -22.8146247157346 | etot = -18.1226666373017 -509000 ekin = 2.96023637315629 | erot = 2.90549934754532 | epot = -22.8719625385966 | etot = -17.006226817895 -510000 ekin = 2.26067558634545 | erot = 2.8086491851952 | epot = -22.9774448292236 | etot = -17.9081200576829 -511000 ekin = 2.88512738978599 | erot = 2.15263877534436 | epot = -23.086672848248 | etot = -18.0489066831176 -512000 ekin = 2.17783748155516 | erot = 2.31389139764187 | epot = -23.1520181882638 | etot = -18.6602893090668 -513000 ekin = 1.69717952556151 | erot = 2.88265468656802 | epot = -23.1640284548406 | etot = -18.5841942427111 -514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 -515000 ekin = 2.00525337522086 | erot = 1.80102864435033 | epot = -23.1548763180746 | etot = -19.3485942985034 -516000 ekin = 3.04706172157038 | erot = 1.54171785431327 | epot = -23.1202751246552 | etot = -18.5314955487716 -517000 ekin = 2.47323892251936 | erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378 -518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.469107598949 -519000 ekin = 1.59255614728459 | erot = 1.63520468579905 | epot = -22.9787913166931 | etot = -19.7510304836094 -520000 ekin = 2.17210761761845 | erot = 1.89753667353918 | epot = -22.9877149955356 | etot = -18.918070704378 -521000 ekin = 1.98466680078867 | erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171 -522000 ekin = 2.72098469914433 | erot = 2.19565658619461 | epot = -23.1001210576502 | etot = -18.1834797723112 -523000 ekin = 2.26033454380754 | erot = 1.67112114369623 | epot = -23.1475509854345 | etot = -19.2160952979307 -524000 ekin = 2.34603831546138 | erot = 2.10546610119491 | epot = -23.1746761633772 | etot = -18.723171746721 -525000 ekin = 2.13671314300235 | erot = 2.07172081705865 | epot = -23.241177743004 | etot = -19.032743782943 -526000 ekin = 2.50849953901566 | erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372 -527000 ekin = 3.04322527932213 | erot = 1.81280570832388 | epot = -23.3977373118239 | etot = -18.5417063241779 -528000 ekin = 2.572303182379 | erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511 -529000 ekin = 2.39361269633634 | erot = 1.91637577362226 | epot = -23.3966015599491 | etot = -19.0866130899905 -530000 ekin = 3.3562937907424 | erot = 3.4168381587646 | epot = -23.2977853851851 | etot = -16.5246534356781 -531000 ekin = 2.52741741752381 | erot = 2.34075342407641 | epot = -23.1721175623278 | etot = -18.3039467207276 -532000 ekin = 2.78397051305127 | erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374478 -533000 ekin = 2.27408274334043 | erot = 2.01427501035042 | epot = -23.2885684059727 | etot = -19.0002106522818 -534000 ekin = 2.54998010491125 | erot = 2.01645453645072 | epot = -23.340767920006 | etot = -18.7743332786441 -535000 ekin = 2.49595662250557 | erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457 -536000 ekin = 2.47717157546008 | erot = 1.92116873587363 | epot = -23.3847675210096 | etot = -18.9864272096758 -537000 ekin = 1.75235621440218 | erot = 2.11852052216091 | epot = -23.4590860280326 | etot = -19.5882092914695 -538000 ekin = 2.19317209186627 | erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597 -539000 ekin = 2.16135327665112 | erot = 2.25935011393787 | epot = -23.5718250119029 | etot = -19.1511216213139 -540000 ekin = 2.35701554620646 | erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610053 -541000 ekin = 2.61451212811978 | erot = 2.52550284426681 | epot = -23.5334576350385 | etot = -18.3934426626519 -542000 ekin = 2.78909215024063 | erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486 -543000 ekin = 2.77024528778678 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 -544000 ekin = 2.15807529188369 | erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084 -545000 ekin = 1.72860204886328 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 -546000 ekin = 2.38494138419347 | erot = 1.87772638427254 | epot = -23.4950389557032 | etot = -19.2323711872372 -547000 ekin = 2.44871634556834 | erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815 -548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 -549000 ekin = 2.57958168249613 | erot = 2.04930779813673 | epot = -23.5565149978684 | etot = -18.9276255172355 -550000 ekin = 1.9793136647427 | erot = 1.85207468704396 | epot = -23.5614067919063 | etot = -19.7300184401196 -551000 ekin = 2.41217743270811 | erot = 2.03489368862993 | epot = -23.5115216908382 | etot = -19.0644505695002 -552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507392 -553000 ekin = 1.76359346131444 | erot = 2.63019210822712 | epot = -23.1435570943958 | etot = -18.7497715248543 -554000 ekin = 2.29840754300073 | erot = 2.34424452982824 | epot = -23.1114395278817 | etot = -18.4687874550528 -555000 ekin = 3.29672420152566 | erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083826 -556000 ekin = 2.92076699655596 | erot = 2.59602967895818 | epot = -23.0268314200473 | etot = -17.5100347445331 -557000 ekin = 2.90322014804994 | erot = 3.16052668894917 | epot = -23.0146480567182 | etot = -16.9509012197191 -558000 ekin = 2.78018761002223 | erot = 2.59826947006757 | epot = -22.7877399275349 | etot = -17.4092828474451 -559000 ekin = 2.48661596771863 | erot = 3.22596665511861 | epot = -22.8226574327834 | etot = -17.1100748099462 -560000 ekin = 2.34942852601698 | erot = 2.32773162877397 | epot = -22.8255608134696 | etot = -18.1484006586787 -561000 ekin = 2.0520192544917 | erot = 2.90306975046937 | epot = -22.848851605114 | etot = -17.8937626001529 -562000 ekin = 2.18821919117372 | erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183 -563000 ekin = 3.11505518852414 | erot = 2.28057725990562 | epot = -22.7914306402871 | etot = -17.3957981918573 -564000 ekin = 2.45343120006931 | erot = 2.36321638506708 | 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 = -22.7227654505167 | etot = -18.0878862294486 -567000 ekin = 2.71233133108495 | erot = 2.01281091173406 | epot = -22.8839744455115 | etot = -18.1588322026925 -568000 ekin = 3.12450796157709 | erot = 1.93520150351058 | epot = -22.9625972279254 | etot = -17.9028877628378 -569000 ekin = 3.72714267701978 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.188650206865 -570000 ekin = 2.68808623045676 | erot = 2.36042122391806 | epot = -22.9989590266921 | etot = -17.9504515723173 -571000 ekin = 1.97223467321357 | erot = 2.85558181274649 | epot = -22.9369001315648 | etot = -18.1090836456048 -572000 ekin = 2.41820497321229 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846183 -573000 ekin = 1.76702714285012 | erot = 2.31739567602695 | epot = -22.9768902017483 | etot = -18.8924673828712 -574000 ekin = 2.0874025921411 | erot = 2.59288012722137 | epot = -23.0518321557917 | etot = -18.3715494364293 -575000 ekin = 2.34020490338786 | erot = 2.78500973557003 | 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 = 2.33790294336518 | epot = -23.2101395643707 | etot = -18.2787055550803 -579000 ekin = 2.58102015460711 | erot = 1.71748063175119 | epot = -23.1865014452815 | etot = -18.8880006589232 -580000 ekin = 2.30361750578347 | erot = 2.87410564379617 | epot = -23.2045008793077 | etot = -18.0267777297281 -581000 ekin = 2.45915247103344 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 -582000 ekin = 2.33801590725494 | erot = 3.19256035650614 | epot = -23.2501410058056 | etot = -17.7195647420445 -583000 ekin = 1.95982078382855 | erot = 2.8194405158621 | epot = -23.4085593869414 | etot = -18.6292980872508 -584000 ekin = 2.00358327245437 | erot = 1.71267270263011 | epot = -23.4960310960901 | etot = -19.7797751210056 -585000 ekin = 2.28859150562676 | erot = 2.06309046911261 | epot = -23.5306230166998 | etot = -19.1789410419605 -586000 ekin = 2.21858454582016 | erot = 1.97776854350185 | epot = -23.4873397268817 | etot = -19.2909866375596 -587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242703 -588000 ekin = 3.49447328534893 | erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622 -589000 ekin = 2.66144502802388 | erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607 -590000 ekin = 1.52141257336428 | erot = 2.09874614600561 | epot = -23.1290158071881 | etot = -19.5088570878182 -591000 ekin = 1.82897193042273 | erot = 1.75592223095376 | epot = -23.0622736076074 | etot = -19.4773794462309 -592000 ekin = 2.49491276892191 | erot = 2.54829881978519 | epot = -23.054885494985 | etot = -18.0116739062779 -593000 ekin = 2.36845716276159 | erot = 1.78503341410575 | epot = -23.0052643101941 | etot = -18.8517737333267 -594000 ekin = 2.07907010887474 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 -595000 ekin = 2.62736231723873 | erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512 -596000 ekin = 2.58985967531624 | erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155 -597000 ekin = 3.02540042664855 | erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746 -598000 ekin = 3.44397104083287 | erot = 2.86057908398566 | epot = -23.0035411551227 | etot = -16.6989910303042 -599000 ekin = 2.13932500926497 | erot = 3.49187029024977 | epot = -22.9657391359988 | etot = -17.334543836484 -600000 ekin = 2.19758597945325 | erot = 2.49610822362375 | epot = -22.9452235009931 | etot = -18.2515292979161 -601000 ekin = 2.80918982916751 | erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513 -602000 ekin = 2.30031523379462 | erot = 2.40907304500535 | epot = -22.8523950981498 | etot = -18.1430068193498 -603000 ekin = 1.9133550139642 | erot = 1.99518053980754 | epot = -22.7884152302357 | etot = -18.879879676464 -604000 ekin = 2.59767150954919 | erot = 3.14351403383689 | epot = -22.7430641975849 | etot = -17.0018786541988 -605000 ekin = 2.63203298717972 | erot = 2.07906613894388 | epot = -22.7307949909782 | etot = -18.0196958648546 -606000 ekin = 2.94678399289781 | erot = 2.03982213630798 | epot = -22.6555302524726 | etot = -17.6689241232668 -607000 ekin = 2.85272606479019 | erot = 2.3669346725768 | epot = -22.6318548820143 | etot = -17.4121941446474 -608000 ekin = 3.6642968125636 | erot = 2.46706737589233 | epot = -22.5724662590778 | etot = -16.4411020706218 -609000 ekin = 2.69343886620625 | erot = 2.25873504143678 | epot = -22.6007364465804 | etot = -17.6485625389374 -610000 ekin = 2.99904616523658 | erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154 -611000 ekin = 3.86832985948943 | erot = 2.1209664457764 | epot = -22.5702925425382 | etot = -16.5809962372724 -612000 ekin = 2.88515301824618 | erot = 2.45910554524355 | epot = -22.4848584522585 | etot = -17.1405998887688 -613000 ekin = 2.9367425327116 | erot = 2.14436169371534 | epot = -22.465526703267 | etot = -17.38442247684 -614000 ekin = 2.79116462876301 | erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038 -615000 ekin = 2.29338048298908 | erot = 2.38828872470981 | epot = -22.6082782403584 | etot = -17.9266090326595 -616000 ekin = 1.78195169789474 | erot = 2.45334803626967 | epot = -22.6887534547644 | etot = -18.4534537206 -617000 ekin = 2.57505808534158 | erot = 2.55345758187856 | epot = -22.7014638394959 | etot = -17.5729481722758 -618000 ekin = 2.29561379442387 | erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272 -619000 ekin = 1.94323313590202 | erot = 2.00964911157701 | epot = -22.5681911047399 | etot = -18.6153088572609 -620000 ekin = 2.92263589097657 | erot = 2.15657756066214 | epot = -22.6264664894927 | etot = -17.547253037854 -621000 ekin = 2.90437881656455 | erot = 1.70649555848315 | epot = -22.6654194475729 | etot = -18.0545450725253 -622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 -623000 ekin = 1.98348786592097 | erot = 3.08484972830225 | epot = -22.6234743341759 | etot = -17.5551367399527 -624000 ekin = 2.08463083558978 | erot = 2.64004606903046 | epot = -22.6266529328942 | etot = -17.901976028274 -625000 ekin = 2.52963490334089 | erot = 2.37033264022622 | epot = -22.6750436783155 | etot = -17.7750761347484 -626000 ekin = 2.73147680333727 | erot = 2.07051651598002 | epot = -22.7272383647964 | etot = -17.9252450454791 -627000 ekin = 2.23447399123207 | erot = 2.35288557052271 | epot = -22.7136740507756 | etot = -18.1263144890208 -628000 ekin = 2.28933754695898 | erot = 2.29676268895052 | epot = -22.6176528573237 | etot = -18.0315526214142 -629000 ekin = 2.5355466362136 | erot = 1.9208254303353 | epot = -22.5693331526924 | etot = -18.1129610861435 -630000 ekin = 3.11700824717166 | erot = 2.51611049765933 | epot = -22.5144695759915 | etot = -16.8813508311605 -631000 ekin = 2.38844807455605 | erot = 3.31601650504462 | epot = -22.5190998334878 | etot = -16.8146352538871 -632000 ekin = 2.59939587493746 | erot = 2.51496212358954 | epot = -22.4711049664696 | etot = -17.3567469679426 -633000 ekin = 2.45338619933597 | erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863 -634000 ekin = 2.23819111967046 | erot = 1.98305652730465 | epot = -22.3433365860708 | etot = -18.1220889390957 -635000 ekin = 2.22438000857701 | erot = 1.95893208021228 | epot = -22.2877959440852 | etot = -18.1044838552959 -636000 ekin = 2.26938644192167 | erot = 2.77816773779857 | epot = -22.304696935737 | etot = -17.2571427560168 -637000 ekin = 1.97799147515644 | erot = 2.59610837639354 | epot = -22.3353238115757 | etot = -17.7612239600257 -638000 ekin = 2.54901279963355 | erot = 3.14232301833368 | epot = -22.3113570318406 | etot = -16.6200212138734 -639000 ekin = 2.38194254982011 | erot = 2.49468098011846 | epot = -22.2696251856513 | etot = -17.3930016557128 -640000 ekin = 2.07438054408915 | erot = 2.20336226777045 | epot = -22.1673693230787 | etot = -17.8896265112191 -641000 ekin = 2.49150296422893 | erot = 3.53882164550032 | epot = -22.0473233874349 | etot = -16.0169987777057 -642000 ekin = 3.37964058409635 | erot = 2.18458831029804 | epot = -21.9324522713975 | etot = -16.3682233770031 -643000 ekin = 2.80862431007863 | erot = 2.40815089193717 | epot = -21.8726014240441 | etot = -16.6558262220283 -644000 ekin = 2.952235016065 | erot = 1.92776262379329 | epot = -21.8260574231829 | etot = -16.9460597833247 -645000 ekin = 4.10488984334312 | erot = 1.89062109330211 | epot = -21.7981661301139 | etot = -15.8026551934687 -646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720376 -647000 ekin = 2.52267281239589 | erot = 2.19481558810103 | epot = -21.7438885460027 | etot = -17.0264001455058 -648000 ekin = 2.99344241657583 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 -649000 ekin = 2.55027365085817 | erot = 3.20350991793737 | epot = -21.7192481424448 | etot = -15.9654645736493 -650000 ekin = 3.75163896052814 | erot = 2.44189212282279 | epot = -21.6756681314986 | etot = -15.4821370481477 -651000 ekin = 3.29740056237165 | erot = 2.36780448747273 | epot = -21.5372361691657 | etot = -15.8720311193214 -652000 ekin = 2.54645886055823 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733131 -653000 ekin = 2.88682688109756 | erot = 2.53633970608343 | epot = -21.4696471597398 | etot = -16.0464805725588 -654000 ekin = 2.28614085804932 | erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569977 -655000 ekin = 2.20709609517086 | erot = 2.10729950549552 | epot = -21.5349466292622 | etot = -17.2205510285958 -656000 ekin = 2.40310876229412 | erot = 2.09663823500904 | epot = -21.5631924595208 | etot = -17.0634454622177 -657000 ekin = 2.78865513467509 | erot = 2.19608839827217 | epot = -21.794507747247 | etot = -16.8097642142997 -658000 ekin = 3.10257138071619 | erot = 2.59154293692776 | epot = -21.9667559942099 | etot = -16.272641676566 -659000 ekin = 2.88891106020275 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 -660000 ekin = 2.90074521854052 | erot = 1.62850743298557 | epot = -22.1003034196589 | etot = -17.5710507681328 -661000 ekin = 3.26666543815737 | erot = 1.86223225384177 | epot = -22.202664217118 | etot = -17.0737665251188 -662000 ekin = 3.1558491019044 | erot = 2.16868634291728 | epot = -22.3049478747804 | etot = -16.9804124299587 -663000 ekin = 1.94349853674084 | erot = 2.45687952722593 | epot = -22.3908978754177 | etot = -17.990519811451 -664000 ekin = 1.45445820960401 | erot = 1.37641815749116 | epot = -22.5088813854798 | 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 = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546193 -668000 ekin = 2.73717686116191 | erot = 3.18779777915034 | epot = -23.0188768131827 | etot = -17.0939021728704 -669000 ekin = 3.41035672635339 | erot = 2.4547960177761 | epot = -23.0718232403885 | etot = -17.206670496259 -670000 ekin = 2.54649164859505 | erot = 1.9952097916917 | epot = -23.0246775830826 | etot = -18.4829761427958 -671000 ekin = 2.3802025684166 | erot = 3.00742736998539 | epot = -23.0023479116088 | etot = -17.6147179732068 -672000 ekin = 3.0126952152146 | erot = 2.55297219144565 | epot = -22.9947723733501 | etot = -17.4291049666898 -673000 ekin = 3.39486270740071 | erot = 2.38087002620332 | epot = -22.9033457919094 | etot = -17.1276130583054 -674000 ekin = 3.13698489626098 | erot = 2.10609113054064 | epot = -22.8089270617647 | etot = -17.565851034963 -675000 ekin = 2.32294130821675 | erot = 1.52858514820731 | epot = -22.6840603385672 | etot = -18.8325338821432 -676000 ekin = 2.43564726401376 | erot = 2.26860623636409 | epot = -22.6133446272028 | etot = -17.9090911268249 -677000 ekin = 2.75162757613842 | erot = 1.94219014743456 | epot = -22.7039380847023 | etot = -18.0101203611293 -678000 ekin = 2.86321973687601 | erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399552 -679000 ekin = 2.3507920877287 | erot = 2.70386328048644 | 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 = -18.2915251911664 -682000 ekin = 2.10466427353706 | erot = 2.69470735868805 | epot = -22.6959043279182 | etot = -17.896532695693 -683000 ekin = 2.34504535409022 | erot = 2.1159203570079 | epot = -22.5718670441909 | etot = -18.1109013330928 -684000 ekin = 2.87198876498959 | erot = 2.65732173958705 | epot = -22.4986977268025 | etot = -16.9693872222258 -685000 ekin = 3.03375238110976 | erot = 2.18190577381517 | epot = -22.4634189289575 | etot = -17.2477607740326 -686000 ekin = 2.46248931777657 | erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801 -687000 ekin = 2.74662486817896 | erot = 1.79609152562409 | epot = -22.3360381567114 | etot = -17.7933217629083 -688000 ekin = 1.81703718003042 | erot = 2.06511603415634 | epot = -22.3083758541197 | etot = -18.426222639933 -689000 ekin = 2.84202633430563 | erot = 1.92033962884778 | epot = -22.3752571185822 | etot = -17.6128911554288 -690000 ekin = 2.07525448405017 | erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969 -691000 ekin = 2.12558517800138 | erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246 -692000 ekin = 2.86720433292881 | erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669872 -693000 ekin = 2.30143055084864 | erot = 2.5229094638336 | epot = -22.2859681228791 | etot = -17.4616281081969 -694000 ekin = 2.88400701080874 | erot = 2.34320802755438 | epot = -22.2063185842819 | etot = -16.9791035459188 -695000 ekin = 2.93184722112895 | erot = 2.22933507376833 | epot = -22.2348177906806 | etot = -17.0736354957833 -696000 ekin = 2.63173546326796 | erot = 2.34275369570834 | epot = -22.274597219839 | etot = -17.3001080608627 -697000 ekin = 1.87084079501972 | erot = 1.78050094908736 | epot = -22.2730387150935 | etot = -18.6216969709864 -698000 ekin = 2.19791428580687 | erot = 2.8288358175635 | epot = -22.2819378523404 | etot = -17.2551877489701 -699000 ekin = 2.34279295545267 | erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592 -700000 ekin = 2.576803119019 | erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139 -701000 ekin = 2.99438658075389 | erot = 1.89982533986207 | epot = -22.2191193266439 | etot = -17.3249074060279 -702000 ekin = 2.68548464757459 | erot = 2.65050744453206 | epot = -22.2547415922756 | etot = -16.918749500169 -703000 ekin = 2.01996957402024 | erot = 2.04032822241736 | epot = -22.3253693056515 | etot = -18.2650715092139 -704000 ekin = 1.58871069317829 | erot = 1.64014270467761 | epot = -22.3617232281452 | etot = -19.1328698302893 -705000 ekin = 2.3089415754982 | erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042 -706000 ekin = 2.61729186445575 | erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443 -707000 ekin = 2.60797107906866 | erot = 2.31455039977394 | epot = -22.7102471053997 | etot = -17.7877256265571 -708000 ekin = 1.81633850341999 | erot = 2.34822575669419 | epot = -22.841408787855 | etot = -18.6768445277408 -709000 ekin = 1.83541322105378 | erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604877 -710000 ekin = 2.21420583262459 | erot = 1.92378721690472 | epot = -23.1433453130908 | etot = -19.0053522635615 -711000 ekin = 2.06744054454462 | erot = 2.39811709353194 | epot = -23.1532717948854 | etot = -18.6877141568089 -712000 ekin = 2.17279472706345 | erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911 -713000 ekin = 2.87118830138473 | erot = 1.54943993787556 | epot = -22.8430575230906 | etot = -18.4224292838303 -714000 ekin = 2.01079466743971 | erot = 1.87510988392749 | epot = -22.9212969433222 | etot = -19.035392391955 -715000 ekin = 2.49921829589269 | erot = 1.91934008289237 | epot = -22.9679126658062 | etot = -18.5493542870212 -716000 ekin = 2.94666510633352 | erot = 2.18714442405523 | epot = -23.0339970974289 | etot = -17.9001875670402 -717000 ekin = 3.07404079722084 | erot = 2.46628262765134 | epot = -23.1869721551174 | etot = -17.6466487302452 -718000 ekin = 3.47060078371108 | erot = 2.28206620506098 | epot = -23.2524492340768 | etot = -17.4997822453048 -719000 ekin = 4.08343792096551 | erot = 3.10429377075216 | epot = -23.2448292181926 | etot = -16.0570975264749 -720000 ekin = 2.52774819763971 | erot = 1.92867508904585 | epot = -23.1435084559681 | etot = -18.6870851692826 -721000 ekin = 2.58294244811584 | erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691 -722000 ekin = 1.94458885450861 | erot = 2.32008660802526 | epot = -22.9811929404572 | etot = -18.7165174779233 -723000 ekin = 2.4199834057626 | erot = 2.12369728979368 | epot = -23.0570939793876 | etot = -18.5134132838313 -724000 ekin = 1.90406371300862 | erot = 1.97533505769877 | epot = -23.1267629042383 | etot = -19.2473641335309 -725000 ekin = 2.14287056473423 | erot = 2.79289687450021 | epot = -23.1695632046138 | etot = -18.2337957653793 -726000 ekin = 2.26423317099721 | erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472 -727000 ekin = 1.69816397656716 | erot = 2.64011919415554 | epot = -23.2988376893209 | etot = -18.9605545185982 -728000 ekin = 2.23000862561934 | erot = 3.5852147057867 | epot = -23.3528245832468 | etot = -17.5376012518407 -729000 ekin = 2.70076566380343 | erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686 -730000 ekin = 2.54818673802759 | erot = 2.77394958410254 | epot = -23.3988686964744 | etot = -18.0767323743443 -731000 ekin = 2.69782550956093 | erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974 -732000 ekin = 2.79613002753751 | erot = 1.87867430486714 | epot = -23.4885161441653 | etot = -18.8137118117607 -733000 ekin = 2.20346728125046 | erot = 2.64365594749976 | epot = -23.5261309431819 | etot = -18.6790077144316 -734000 ekin = 1.69780111261444 | erot = 2.30917909560789 | epot = -23.5188046470474 | etot = -19.5118244388251 -735000 ekin = 2.18402736165936 | erot = 2.72051620230872 | epot = -23.4712689506937 | etot = -18.5667253867257 -736000 ekin = 2.26138696009405 | erot = 1.17083930058802 | epot = -23.4348107178754 | etot = -20.0025844571933 -737000 ekin = 2.22219419044796 | erot = 3.14114682990359 | epot = -23.3869288757725 | etot = -18.0235878554209 -738000 ekin = 1.75464981631085 | erot = 2.28485941478059 | epot = -23.2709893028052 | etot = -19.2314800717138 -739000 ekin = 1.41806378584362 | erot = 2.1671403411282 | epot = -23.2213775300888 | etot = -19.636173403117 -740000 ekin = 1.90901017596351 | erot = 2.27102763422489 | epot = -23.1829198366046 | etot = -19.0028820264162 -741000 ekin = 1.9930994487751 | erot = 2.73523269523397 | epot = -23.1169670577823 | etot = -18.3886349137733 -742000 ekin = 1.99876411117685 | erot = 1.89882876917752 | epot = -23.030082580085 | etot = -19.1324896997307 -743000 ekin = 1.96472814667687 | erot = 2.79504722629176 | epot = -22.8990488521609 | etot = -18.1392734791923 -744000 ekin = 2.02442646092311 | erot = 2.35044838626025 | epot = -22.8186526150799 | etot = -18.4437777678966 -745000 ekin = 1.65344231988822 | erot = 1.87919095141019 | epot = -22.7624827109091 | etot = -19.2298494396107 -746000 ekin = 2.1034668185472 | erot = 2.03078530569664 | epot = -22.743454277698 | etot = -18.6092021534541 -747000 ekin = 3.06690414848489 | erot = 1.67540297869492 | epot = -22.7625979159322 | etot = -18.0202907887524 -748000 ekin = 3.06965414483401 | erot = 1.86014593098646 | epot = -22.8118567150739 | etot = -17.8820566392534 -749000 ekin = 2.53718696167216 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 -750000 ekin = 2.756573548081 | erot = 2.34953156046293 | epot = -22.9548205390759 | etot = -17.8487154305319 -751000 ekin = 2.52290020835147 | erot = 2.34873763599979 | epot = -23.0238691402084 | etot = -18.1522312958572 -752000 ekin = 2.47222247869325 | erot = 1.68679846444685 | epot = -22.9958559112491 | etot = -18.836834968109 -753000 ekin = 2.48263277172423 | erot = 1.54669382815741 | epot = -23.0858212396418 | etot = -19.0564946397602 -754000 ekin = 2.54806257410878 | erot = 2.26636466676166 | epot = -23.1896472696843 | etot = -18.3752200288138 -755000 ekin = 1.53168409517921 | erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324 -756000 ekin = 2.10751715527953 | erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287 -757000 ekin = 2.93395895491028 | erot = 2.05821177584912 | epot = -23.0783355599275 | etot = -18.0861648291681 -758000 ekin = 2.38307945406233 | erot = 2.50598165375059 | epot = -22.9691152621287 | etot = -18.0800541543158 -759000 ekin = 2.60292884338835 | erot = 2.36916677072546 | epot = -22.7987274767845 | etot = -17.8266318626707 -760000 ekin = 3.2284318196987 | erot = 2.73822716520639 | 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 = 1.8397513397556 | epot = -22.234833339183 | etot = -17.7373510512825 -764000 ekin = 2.3815484472129 | erot = 2.70684992442146 | epot = -22.0890752688231 | etot = -17.0006768971887 -765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 -766000 ekin = 2.49097891886065 | erot = 1.96764603993155 | epot = -21.8443436680801 | etot = -17.3857187092879 -767000 ekin = 2.34579214976749 | erot = 2.64636009163515 | epot = -21.7634962034012 | etot = -16.7713439619986 -768000 ekin = 1.87671147825105 | erot = 2.05549869178485 | epot = -21.7324638416527 | etot = -17.8002536716168 -769000 ekin = 3.05058687860238 | erot = 2.66104171022372 | epot = -21.6679219598699 | etot = -15.9562933710438 -770000 ekin = 2.44115683640632 | erot = 1.9755493247975 | epot = -21.644882066475 | etot = -17.2281759052712 -771000 ekin = 2.23687464004429 | erot = 2.5504097070879 | epot = -21.5811924169691 | etot = -16.793908069837 -772000 ekin = 2.76529680592008 | erot = 1.97873499811186 | epot = -21.6543448952384 | etot = -16.9103130912064 -773000 ekin = 2.14632888240094 | erot = 2.41330587525516 | epot = -21.7728828090227 | etot = -17.2132480513667 -774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 -775000 ekin = 2.52300137989083 | erot = 2.80935365273516 | epot = -22.0219985274259 | etot = -16.6896434947999 -776000 ekin = 3.15842485269273 | erot = 2.47066157093646 | epot = -22.183029096161 | etot = -16.5539426725318 -777000 ekin = 1.91784338934576 | erot = 1.76045300517084 | epot = -22.2259652888115 | etot = -18.5476688942949 -778000 ekin = 2.93738066043323 | erot = 2.2945784249029 | epot = -22.2339481852393 | etot = -17.0019890999032 -779000 ekin = 3.09847206114319 | erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553 -780000 ekin = 2.86127568397807 | erot = 3.12055135138657 | epot = -22.1865692766137 | etot = -16.2047422412491 -781000 ekin = 2.36069914420785 | erot = 3.53186431088488 | epot = -22.1210563364352 | etot = -16.2284928813425 -782000 ekin = 2.31592690319261 | erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218 -783000 ekin = 1.86647729944746 | erot = 3.03450246093096 | epot = -21.8860143679489 | etot = -16.9850346075705 -784000 ekin = 2.04055627573201 | erot = 2.26047908607292 | epot = -21.7534271639393 | etot = -17.4523918021343 -785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993 -786000 ekin = 2.34211746551601 | erot = 2.34838133643264 | epot = -21.5890308210084 | etot = -16.8985320190598 -787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465 -788000 ekin = 2.14142056672039 | erot = 2.27008574684963 | epot = -21.4982362621713 | etot = -17.0867299486013 -789000 ekin = 1.98580913341303 | erot = 2.00702444041792 | epot = -21.5235331659838 | etot = -17.5306995921528 -790000 ekin = 1.68578263083924 | erot = 1.43485602862152 | epot = -21.64400815936 | etot = -18.5233694998993 -791000 ekin = 2.13583938840528 | erot = 2.53730095458942 | epot = -21.7916440698418 | etot = -17.1185037268471 -792000 ekin = 1.71937483898028 | erot = 2.1956380421601 | epot = -21.8794946709408 | etot = -17.9644817898004 -793000 ekin = 3.15868943755338 | erot = 1.94575875708421 | epot = -22.0398145404618 | etot = -16.9353663458242 -794000 ekin = 2.45478602538953 | erot = 3.00825554959564 | epot = -22.0843165283013 | etot = -16.6212749533161 -795000 ekin = 2.87760320917193 | erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236828 -796000 ekin = 2.29816690595058 | erot = 1.61510864654314 | epot = -22.1869705548184 | etot = -18.2736950023247 -797000 ekin = 2.1901525606721 | erot = 3.65734446008351 | epot = -22.1432608090644 | etot = -16.2957637883088 -798000 ekin = 2.12018787925578 | erot = 2.92822258455554 | epot = -22.1311312789224 | etot = -17.0827208151111 -799000 ekin = 2.49416140154829 | erot = 2.73328283280217 | epot = -22.0825726051882 | etot = -16.8551283708377 -800000 ekin = 2.18932007838552 | erot = 2.97640731559392 | epot = -21.9793621521909 | etot = -16.8136347582115 -801000 ekin = 2.58827112124839 | erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714 -802000 ekin = 3.07870342348167 | erot = 2.87961505564285 | epot = -21.822560433681 | etot = -15.8642419545565 -803000 ekin = 2.2398624368064 | erot = 2.50525058807594 | epot = -21.72759408181 | etot = -16.9824810569277 -804000 ekin = 2.91885860068427 | erot = 1.57889040451429 | epot = -21.6896376725624 | etot = -17.1918886673638 -805000 ekin = 2.68277363980194 | erot = 3.0552786891574 | epot = -21.6710764398127 | etot = -15.9330241108533 -806000 ekin = 2.77769607049014 | erot = 2.18887276909081 | epot = -21.6314833902336 | etot = -16.6649145506527 -807000 ekin = 2.12673239079668 | erot = 2.86003407600807 | epot = -21.7295924017744 | etot = -16.7428259349697 -808000 ekin = 1.89599614774678 | erot = 2.29237053227661 | epot = -21.7511361510417 | etot = -17.5627694710183 -809000 ekin = 1.96405066221971 | erot = 1.92110393348367 | epot = -21.7075506883706 | etot = -17.8223960926672 -810000 ekin = 2.01518137594275 | erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642 -811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033718 | etot = -17.6202302213883 -812000 ekin = 2.57701031002089 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562 -813000 ekin = 2.87706904926076 | erot = 2.35686610624156 | epot = -21.8375922236049 | etot = -16.6036570681026 -814000 ekin = 2.89908405023865 | erot = 2.31423299883227 | epot = -21.8379261473901 | etot = -16.6246090983192 -815000 ekin = 2.54050064212256 | erot = 2.82732568868832 | epot = -21.6068952707049 | etot = -16.239068939894 -816000 ekin = 2.17040404256386 | erot = 2.53711088209171 | epot = -21.5560322071982 | etot = -16.8485172825427 -817000 ekin = 1.7842696071831 | erot = 2.67810959410575 | epot = -21.8738878035325 | etot = -17.4115086022436 -818000 ekin = 2.29659398017837 | erot = 2.63718862373661 | epot = -22.164277271391 | etot = -17.230494667476 -819000 ekin = 2.15801167884061 | erot = 2.62095572928876 | epot = -22.1816109590115 | etot = -17.4026435508821 -820000 ekin = 1.94384548213955 | erot = 2.28597987799276 | epot = -22.0986187375021 | etot = -17.8687933773698 -821000 ekin = 2.10513194007576 | erot = 2.3869817556922 | epot = -22.1146754444784 | etot = -17.6225617487105 -822000 ekin = 2.2481971678644 | erot = 2.15258805680876 | epot = -22.0539472940485 | etot = -17.6531620693753 -823000 ekin = 2.26584952085582 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.2203721339359 -824000 ekin = 1.65187935478514 | erot = 1.48703119037229 | epot = -22.1682955997985 | etot = -19.0293850546411 -825000 ekin = 1.60213094818649 | erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004 -826000 ekin = 1.97430720107255 | erot = 2.19175014677162 | epot = -22.1061881978654 | etot = -17.9401308500212 -827000 ekin = 2.1793755983405 | erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305 -828000 ekin = 1.90399088418587 | erot = 2.72532994798818 | epot = -21.9585923270582 | etot = -17.3292714948841 -829000 ekin = 2.06478103068884 | erot = 2.96583035402589 | epot = -21.9849402038681 | etot = -16.9543288191534 -830000 ekin = 1.98920675238979 | erot = 2.15331250444998 | epot = -22.0339146439702 | etot = -17.8913953871304 -831000 ekin = 2.33567462674689 | erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747642 -832000 ekin = 2.01194709991921 | erot = 1.94769143293624 | epot = -22.2038482709588 | etot = -18.2442097381033 -833000 ekin = 2.26025933495882 | erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668 -834000 ekin = 2.11529426445865 | erot = 1.52405523315359 | epot = -22.3075608649825 | etot = -18.6682113673703 -835000 ekin = 2.89920750905511 | erot = 2.7380108175103 | epot = -22.3942491248321 | etot = -16.7570307982667 -836000 ekin = 3.33069528982658 | erot = 2.42771267807862 | epot = -22.4321737300743 | etot = -16.6737657621691 -837000 ekin = 2.74831774333782 | erot = 2.31991750378627 | epot = -22.4290234552872 | etot = -17.3607882081631 -838000 ekin = 3.13714871682188 | erot = 3.21601751721778 | epot = -22.464238390645 | etot = -16.1110721566054 -839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687367 | etot = -17.0712406593136 -840000 ekin = 2.96121930874636 | erot = 1.42725942278117 | epot = -22.3293755621293 | etot = -17.9408968306018 -841000 ekin = 2.95134811170866 | erot = 2.67666861874609 | epot = -22.2936348151224 | etot = -16.6656180846676 -842000 ekin = 2.15783928636402 | erot = 2.30287195796691 | epot = -22.2978011147172 | etot = -17.8370898703863 -843000 ekin = 2.84565152669617 | erot = 2.05108014775139 | epot = -22.3162908719778 | etot = -17.4195591975303 -844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736 -845000 ekin = 3.20248025697125 | erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807 -846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887288 -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 = 1.99679455190557 | erot = 2.5685584677309 | epot = -22.0763062134929 | etot = -17.5109531938564 -850000 ekin = 2.05799123916877 | erot = 1.80888056240785 | epot = -22.0665032506705 | etot = -18.1996314490939 -851000 ekin = 2.08889793767921 | erot = 1.86172181790291 | epot = -22.0629711763889 | etot = -18.1123514208068 -852000 ekin = 1.68990805178902 | erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931 -853000 ekin = 1.99310886654811 | erot = 3.05226969048294 | epot = -22.0306903552277 | etot = -16.9853117981967 -854000 ekin = 2.98378700534986 | erot = 2.23102745240542 | epot = -22.1115820238811 | etot = -16.8967675661258 -855000 ekin = 2.17087415585277 | erot = 2.83781472268791 | epot = -22.111510639597 | etot = -17.1028217610564 -856000 ekin = 2.42228475387308 | erot = 1.53328604594476 | epot = -22.0841888628208 | etot = -18.128618063003 -857000 ekin = 2.50431566526893 | erot = 2.80498769176513 | epot = -21.9881235267533 | etot = -16.6788201697193 -858000 ekin = 2.17333686672378 | erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659 -859000 ekin = 2.29930070497242 | erot = 2.32417368939059 | epot = -21.8849849636103 | etot = -17.2615105692473 -860000 ekin = 1.99153024057672 | erot = 1.9467463860015 | epot = -21.8998709373216 | etot = -17.9615943107434 -861000 ekin = 2.69177523559624 | erot = 2.23997750036371 | epot = -21.8915522194994 | etot = -16.9597994835394 -862000 ekin = 2.86117050047985 | erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793155 -863000 ekin = 2.59841547044276 | erot = 3.35017050085432 | epot = -21.8162649771436 | etot = -15.8676790058466 -864000 ekin = 2.92496272611018 | erot = 2.30350236144452 | epot = -21.7820358973268 | etot = -16.5535708097721 -865000 ekin = 1.94718216128952 | erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636 -866000 ekin = 1.9900612787169 | erot = 1.65011901234952 | epot = -21.6190182409267 | etot = -17.9788379498603 -867000 ekin = 1.76250718110787 | erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936451 -868000 ekin = 1.845623450314 | erot = 2.78812196028613 | epot = -21.5771917352235 | etot = -16.9434463246233 -869000 ekin = 2.39300849969204 | erot = 2.38301618173174 | epot = -21.6710790825578 | etot = -16.895054401134 -870000 ekin = 1.91899243212541 | erot = 3.22222440717391 | epot = -21.6734733803871 | etot = -16.5322565410878 -871000 ekin = 3.10255827845531 | erot = 2.95454268850897 | epot = -21.5913249106744 | etot = -15.5342239437101 -872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547832 | etot = -17.1312573713739 -873000 ekin = 2.72830997927423 | erot = 2.23223699637276 | epot = -21.3657566950046 | etot = -16.4052097193576 -874000 ekin = 2.41464704842014 | erot = 2.10351476791497 | epot = -21.2635161734954 | etot = -16.7453543571603 -875000 ekin = 2.99468455803481 | erot = 2.72761242382523 | epot = -21.248888128938 | etot = -15.526591147078 -876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 -877000 ekin = 1.839391763993 | erot = 1.60727997722602 | epot = -21.2015948102408 | etot = -17.7549230690217 -878000 ekin = 2.01267175782178 | erot = 2.73109796378376 | 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 = 2.00685139154178 | epot = -21.1356465207066 | etot = -17.5795472184636 -882000 ekin = 2.199643157135 | erot = 2.65509097106009 | epot = -21.2389026935677 | etot = -16.3841685653726 -883000 ekin = 2.20850404171077 | erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.8698993368529 -884000 ekin = 2.76978562647275 | erot = 2.10395845939753 | epot = -21.3429618615584 | etot = -16.4692177756882 -885000 ekin = 1.93339807672781 | erot = 1.77156241344965 | epot = -21.3858074096933 | etot = -17.6808469195158 -886000 ekin = 2.00408769971894 | erot = 3.10736267931433 | epot = -21.3935346347812 | etot = -16.2820842557479 -887000 ekin = 1.96987943750801 | erot = 2.82035886899742 | epot = -21.3967073105592 | etot = -16.6064690040538 -888000 ekin = 1.91464371566412 | erot = 2.33371232948869 | epot = -21.4767119016419 | etot = -17.2283558564891 -889000 ekin = 1.88227414130201 | erot = 2.45915914930409 | epot = -21.5790392436829 | etot = -17.2376059530768 -890000 ekin = 1.84515176532447 | erot = 2.24992378831496 | epot = -21.6747594004542 | etot = -17.5796838468148 -891000 ekin = 2.6016566869706 | erot = 2.34500453305756 | epot = -21.8016735536793 | etot = -16.8550123336512 -892000 ekin = 2.71287751886859 | erot = 2.69544224573132 | epot = -21.9063749565584 | etot = -16.4980551919585 -893000 ekin = 2.17862714611329 | erot = 2.98452123742221 | epot = -21.9155556335136 | etot = -16.7524072499781 -894000 ekin = 2.52079948361477 | erot = 2.46355933674926 | epot = -21.9151100794549 | etot = -16.9307512590909 -895000 ekin = 2.53566097944338 | erot = 2.45130454442939 | epot = -21.9477860878339 | etot = -16.9608205639611 -896000 ekin = 1.84455393639213 | erot = 2.77499090684944 | epot = -21.9167554809878 | etot = -17.2972106377462 -897000 ekin = 2.38519326880694 | erot = 2.019802873173 | epot = -21.8644918203992 | etot = -17.4594956784193 -898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888275 -899000 ekin = 2.65485657727374 | erot = 2.32374560038191 | epot = -21.6964754705568 | etot = -16.7178732929011 -900000 ekin = 2.1437154528087 | erot = 2.28119066740276 | epot = -21.6934954112434 | etot = -17.2685892910319 -901000 ekin = 1.9396581494688 | erot = 1.81495571440908 | 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 = 2.15094868542393 | epot = -21.5154415841816 | etot = -17.0504181606092 -906000 ekin = 2.49583383758853 | erot = 2.25091096848465 | epot = -21.5170853902294 | etot = -16.7703405841562 -907000 ekin = 4.19798796104343 | erot = 2.50305323228071 | epot = -21.5976736513859 | etot = -14.8966324580617 -908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402475 | etot = -16.3731333457052 -909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877466 -910000 ekin = 2.61805562731904 | erot = 2.90737422678698 | epot = -21.9709470207745 | etot = -16.4455171666685 -911000 ekin = 2.62012718860141 | erot = 4.35318528241845 | epot = -22.0282478750366 | etot = -15.0549354040167 -912000 ekin = 3.07628909273119 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.2811108103749 -913000 ekin = 2.82956898268832 | erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263 -914000 ekin = 2.16386655780066 | erot = 1.22303673036132 | epot = -21.9243495493208 | etot = -18.5374462611588 -915000 ekin = 1.59447095066509 | erot = 2.95966391292003 | epot = -21.8264580452026 | etot = -17.2723231816175 -916000 ekin = 2.58365539107524 | erot = 3.75147270955028 | epot = -21.8922962938607 | etot = -15.5571681932352 -917000 ekin = 3.01643029206973 | erot = 2.88035639021002 | epot = -21.9150526568514 | etot = -16.0182659745717 -918000 ekin = 2.89929776900147 | erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895 -919000 ekin = 3.20476671865013 | erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459987 -920000 ekin = 2.28949350558684 | erot = 2.38558870046817 | epot = -21.8659406759967 | etot = -17.1908584699417 -921000 ekin = 2.39158312157106 | erot = 2.44959700788171 | epot = -21.8638974869224 | etot = -17.0227173574696 -922000 ekin = 2.30678787768013 | erot = 2.42145678067296 | epot = -21.8218369909645 | etot = -17.0935923326114 -923000 ekin = 2.49697778842282 | erot = 2.66565493744118 | epot = -21.8078634464732 | etot = -16.6452307206092 -924000 ekin = 1.55676047489502 | erot = 2.97115254541009 | epot = -21.7829722234117 | etot = -17.2550592031066 -925000 ekin = 1.86603413909288 | erot = 1.96274861601778 | epot = -21.7288604040748 | etot = -17.9000776489642 -926000 ekin = 1.36993364395821 | erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426 -927000 ekin = 2.55718977538496 | erot = 2.08109095048878 | epot = -21.7242353526192 | etot = -17.0859546267455 -928000 ekin = 2.0974272910786 | erot = 2.73922911267238 | epot = -21.7673808868818 | etot = -16.9307244831309 -929000 ekin = 1.85550591174835 | erot = 1.84990976935039 | epot = -21.8639426090856 | etot = -18.1585269279869 -930000 ekin = 1.99594723517184 | erot = 2.09151231016389 | epot = -21.8461015073052 | etot = -17.7586419619695 -931000 ekin = 2.45331651079282 | erot = 1.86703658018612 | epot = -21.7382799817761 | etot = -17.4179268907972 -932000 ekin = 2.76909250526758 | erot = 2.34990175754267 | epot = -21.7639792890093 | etot = -16.6449850261991 -933000 ekin = 3.0474736633548 | erot = 2.52740756503517 | epot = -21.6783727845496 | etot = -16.1034915561596 -934000 ekin = 2.93463275640818 | erot = 2.48893095891024 | epot = -21.5784996926913 | etot = -16.1549359773729 -935000 ekin = 2.77799347567549 | erot = 2.13929358412251 | epot = -21.5334239467005 | etot = -16.6161368869025 -936000 ekin = 2.96529953690397 | erot = 2.07095365726712 | epot = -21.5249249864243 | etot = -16.4886717922532 -937000 ekin = 3.04850537701749 | erot = 2.32432162998049 | epot = -21.4386642161072 | etot = -16.0658372091092 -938000 ekin = 2.99262628505359 | erot = 2.35224559307842 | epot = -21.3457080466207 | etot = -16.0008361684887 -939000 ekin = 2.61238181353702 | erot = 2.2678035683729 | epot = -21.3079422537804 | etot = -16.4277568718705 -940000 ekin = 2.65930112044941 | erot = 2.75497479722395 | epot = -21.2170493356503 | etot = -15.8027734179769 -941000 ekin = 2.27574261339217 | erot = 2.61419196501686 | epot = -21.1297657597672 | etot = -16.2398311813582 -942000 ekin = 1.89172011891054 | erot = 2.82029488513786 | epot = -21.0410099256113 | etot = -16.3289949215629 -943000 ekin = 2.47643464476757 | erot = 2.34737109151874 | epot = -21.0466687727979 | etot = -16.2228630365116 -944000 ekin = 2.13883995897326 | erot = 1.92577316206135 | epot = -21.0114219746513 | etot = -16.9468088536167 -945000 ekin = 2.57768697869113 | erot = 2.21470136124071 | epot = -21.0634624131724 | etot = -16.2710740732406 -946000 ekin = 2.36420709243626 | erot = 2.89647330776423 | epot = -21.088814693033 | etot = -15.8281342928325 -947000 ekin = 2.07104171538468 | erot = 1.86575631327233 | epot = -21.1004860950451 | etot = -17.1636880663881 -948000 ekin = 1.85532958802996 | erot = 1.36952834086551 | epot = -21.1364231315615 | etot = -17.911565202666 -949000 ekin = 1.76206591178366 | erot = 2.3173732855863 | epot = -21.1463744779337 | etot = -17.0669352805637 -950000 ekin = 1.72021033353108 | erot = 2.24191394295309 | epot = -21.1376324866855 | etot = -17.1755082102013 -951000 ekin = 1.96140007830504 | erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524986 -952000 ekin = 2.93256201500607 | erot = 2.74550490827502 | epot = -21.234781024541 | etot = -15.5567141012599 -953000 ekin = 2.95031285986316 | erot = 2.39822873263992 | epot = -21.252609183133 | etot = -15.9040675906299 -954000 ekin = 3.09579074538113 | erot = 1.98159252445734 | epot = -21.1641538136741 | etot = -16.0867705438357 -955000 ekin = 3.59360323486037 | erot = 2.06789679071824 | epot = -21.0522880782497 | etot = -15.3907880526711 -956000 ekin = 2.97416074498495 | erot = 3.66953591785754 | epot = -20.9097603766373 | etot = -14.2660637137948 -957000 ekin = 3.03140562067951 | erot = 2.6607808376071 | epot = -20.741905867784 | etot = -15.0497194094974 -958000 ekin = 2.68913434704071 | erot = 2.94057112873837 | epot = -20.5488384129042 | etot = -14.9191329371251 -959000 ekin = 1.93264217407773 | erot = 2.45198406257091 | epot = -20.468781161493 | etot = -16.0841549248444 -960000 ekin = 1.49632279167951 | erot = 3.13346348599985 | epot = -20.4844974178568 | etot = -15.8547111401775 -961000 ekin = 1.96353429663481 | erot = 2.07553358516997 | epot = -20.4805590123498 | etot = -16.441491130545 -962000 ekin = 2.02830196392006 | erot = 1.88908496389356 | epot = -20.5374211599972 | etot = -16.6200342321836 -963000 ekin = 1.80829526034561 | erot = 2.46258345726266 | epot = -20.5841835730968 | etot = -16.3133048554885 -964000 ekin = 2.79449124937198 | erot = 2.42527551362847 | epot = -20.6238805444481 | etot = -15.4041137814477 -965000 ekin = 2.53493670506137 | erot = 2.27804362684502 | epot = -20.6549300812152 | etot = -15.8419497493088 -966000 ekin = 2.0920817650402 | erot = 2.27478990703181 | epot = -20.7044739042411 | etot = -16.3376022321691 -967000 ekin = 1.55562260797661 | erot = 3.55543363172461 | epot = -20.739375276301 | etot = -15.6283190365998 -968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543386 | etot = -16.4115650039573 -969000 ekin = 2.16199728898304 | erot = 2.4601205252494 | epot = -20.6747113173024 | etot = -16.05259350307 -970000 ekin = 1.84926216722517 | erot = 2.96951777569265 | epot = -20.601159998151 | etot = -15.7823800552332 -971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734813 | etot = -15.5597117226718 -972000 ekin = 1.90452783927712 | erot = 2.58230766783159 | epot = -20.578290598021 | etot = -16.0914550909123 -973000 ekin = 2.1922712122506 | erot = 2.92686386394504 | epot = -20.586817370265 | etot = -15.4676822940694 -974000 ekin = 2.53094641465528 | erot = 2.69271305556799 | epot = -20.5382547781502 | etot = -15.314595307927 -975000 ekin = 3.41187201669924 | erot = 2.32917219553093 | epot = -20.5109803919918 | etot = -14.7699361797616 -976000 ekin = 2.88156114272554 | erot = 3.10474521611249 | epot = -20.5158119249461 | etot = -14.5295055661081 -977000 ekin = 2.73962881168093 | erot = 2.50884169958543 | epot = -20.4964590298 | etot = -15.2479885185336 -978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 -979000 ekin = 1.86521389998383 | erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202895 -980000 ekin = 1.92383169177415 | erot = 1.56425965548878 | epot = -20.3533353734709 | etot = -16.8652440262079 -981000 ekin = 1.5511019928294 | erot = 2.05381225133937 | epot = -20.3970890782077 | etot = -16.7921748340389 -982000 ekin = 1.85559395816059 | erot = 1.96991369841494 | epot = -20.499354149896 | etot = -16.6738464933205 -983000 ekin = 2.75061857015335 | erot = 1.7944840218308 | epot = -20.5241519929379 | etot = -15.9790494009537 -984000 ekin = 3.65069712553538 | erot = 2.64237329124735 | epot = -20.6374699142713 | etot = -14.3443994974885 -985000 ekin = 2.95637321931061 | erot = 2.18846412126771 | epot = -20.8122975273334 | etot = -15.6674601867551 -986000 ekin = 2.87072902054599 | erot = 2.18810434250117 | 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 = 3.20782471808907 | epot = -21.1115234865128 | etot = -14.7558795166134 -992000 ekin = 3.30033725309946 | erot = 2.62749912694386 | epot = -21.0030296251663 | etot = -15.0751932451229 -993000 ekin = 3.07374297249948 | erot = 2.22697230616357 | epot = -20.9385586572609 | etot = -15.6378433785979 -994000 ekin = 3.21461776403449 | erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727 -995000 ekin = 3.25071478747346 | erot = 1.73415439498321 | epot = -20.8037804714003 | etot = -15.8189112889436 -996000 ekin = 3.07999632962569 | erot = 3.18107550500821 | epot = -20.7805295335828 | etot = -14.5194576989489 -997000 ekin = 2.97118118001025 | erot = 3.14046656474895 | epot = -20.7334885248756 | etot = -14.6218407801164 -998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 -999000 ekin = 2.0749813057658 | erot = 2.75045972766915 | epot = -20.6160915262949 | etot = -15.79065049286 -1000000 ekin = 2.07851119592056 | erot = 2.11869313853033 | epot = -20.4539417072874 | etot = -16.2567373728365 - 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 -5.0252938e-05 -Loop time of 41.7341 on 1 procs for 1000000 steps with 16 atoms - -Performance: 20702.495 tau/day, 23961.221 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 | 29.954 | 29.954 | 29.954 | 0.0 | 71.77 -Bond | 1.0147 | 1.0147 | 1.0147 | 0.0 | 2.43 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.32043 | 0.32043 | 0.32043 | 0.0 | 0.77 -Output | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.00 -Modify | 10.025 | 10.025 | 10.025 | 0.0 | 24.02 -Other | | 0.4203 | | | 1.01 - -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: 88 ave 88 max 88 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 88 -Ave neighs/atom = 5.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:41 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 deleted file mode 100644 index 54ec267735..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 +++ /dev/null @@ -1,1161 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -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 - -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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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 = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 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 -Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -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 = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335 -15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 -16000 ekin = 2.7510166356243 | erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876 -17000 ekin = 2.44090826892662 | erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573 -18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 -19000 ekin = 2.19378610033861 | erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546 -20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173 -21000 ekin = 2.27781532351243 | erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428 -22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208 -23000 ekin = 1.99952884103097 | erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226 -24000 ekin = 2.19993258930349 | erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491 -25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 -26000 ekin = 1.99390998801618 | erot = 2.79250495479073 | 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 = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769 -35000 ekin = 2.88795920533174 | erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403 -36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 -37000 ekin = 2.22699211630433 | erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736 -38000 ekin = 2.13593461964592 | erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594 -39000 ekin = 2.08839393640823 | erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272 -40000 ekin = 2.94982054413846 | erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244 -41000 ekin = 2.47855373480178 | erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854 -42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 -43000 ekin = 2.16695829201326 | erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013 -44000 ekin = 2.3251045436594 | erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278 -45000 ekin = 1.8593572517472 | erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763 -46000 ekin = 2.59906260222482 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 -47000 ekin = 1.9041935097682 | erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653 -48000 ekin = 2.46191536162938 | erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093 -49000 ekin = 3.18008619674965 | erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865 -50000 ekin = 2.92380640638808 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055 -51000 ekin = 2.86729503225236 | erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036 -52000 ekin = 2.30283827457731 | erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358 -53000 ekin = 3.18697616339313 | erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145 -54000 ekin = 2.63274995193146 | erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465 -55000 ekin = 3.18311630681888 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 -56000 ekin = 2.55275960671527 | erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267 -57000 ekin = 2.43682051944963 | erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995 -58000 ekin = 1.93888380963701 | erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781 -59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 -60000 ekin = 2.80661395039301 | erot = 2.89055248290059 | 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 = 2.65627195091608 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 -64000 ekin = 2.12379240032878 | erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143 -65000 ekin = 1.86782238979936 | erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447 -66000 ekin = 2.74983103317414 | erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961 -67000 ekin = 2.51092055125345 | erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257 -68000 ekin = 2.95469759114172 | erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521 -69000 ekin = 2.60179538487173 | erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398 -70000 ekin = 2.38624525335423 | erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013 -71000 ekin = 2.62641919853461 | erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083 -72000 ekin = 2.93199679301318 | erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897 -73000 ekin = 2.20521324648382 | erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549 -74000 ekin = 2.16594519672766 | erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001 -75000 ekin = 1.52753824412461 | erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128 -76000 ekin = 1.89477517532868 | erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699 -77000 ekin = 2.84722966394523 | erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585 -78000 ekin = 2.44900478430451 | erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397 -79000 ekin = 2.16549328835506 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 -80000 ekin = 2.38929173610466 | erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887 -81000 ekin = 2.74182188148999 | erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698 -82000 ekin = 1.90254633515813 | erot = 1.70958501101745 | 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 = -22.4457225556767 | etot = -18.3295663221553 -88000 ekin = 1.7511616822056 | erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887 -89000 ekin = 1.85498863251071 | erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749 -90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 -91000 ekin = 2.40026068010467 | erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047 -92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693 -93000 ekin = 3.04452081584098 | erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169 -94000 ekin = 3.21054020599498 | erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805 -95000 ekin = 3.49164555041805 | erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139 -96000 ekin = 2.8961145983777 | erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811 -97000 ekin = 1.94001816357315 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 -98000 ekin = 2.21812472183551 | erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611 -99000 ekin = 1.96304801418099 | erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444 -100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629 -101000 ekin = 2.13576431486591 | erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694 -102000 ekin = 1.54265458925823 | erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179 -103000 ekin = 1.6493299781162 | erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895 -104000 ekin = 1.88425130865015 | erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312 -105000 ekin = 2.0873628063424 | erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572 -106000 ekin = 2.85192200005481 | erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949 -107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 -108000 ekin = 2.43341212242248 | erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212 -109000 ekin = 2.3240302459673 | erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491 -110000 ekin = 2.75939007795593 | erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021 -111000 ekin = 2.30202775259985 | erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581 -112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 -113000 ekin = 2.802868120203 | erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008 -114000 ekin = 3.41134331362353 | erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339 -115000 ekin = 3.04096848543598 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 -116000 ekin = 3.18249263106367 | erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177 -117000 ekin = 3.04033644338918 | erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111 -118000 ekin = 3.2297663279461 | erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922 -119000 ekin = 2.35815331598994 | erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611 -120000 ekin = 1.93901604028919 | erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031 -121000 ekin = 1.94791988346889 | erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462 -122000 ekin = 1.69642311218451 | erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172 -123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 -124000 ekin = 2.74229806685692 | erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013 -125000 ekin = 2.77628031613761 | erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686 -126000 ekin = 2.05898577806786 | erot = 1.47493157618749 | 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 = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346 -130000 ekin = 1.60778116741171 | erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829 -131000 ekin = 2.27966529707091 | erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446 -132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112 -133000 ekin = 2.00184520718143 | erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676 -134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 -135000 ekin = 1.7899169229158 | erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992 -136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573 -137000 ekin = 2.36475220491125 | erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262 -138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125 -139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909 -140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653 -141000 ekin = 1.8939664036255 | erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251 -142000 ekin = 2.48698722341786 | erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124 -143000 ekin = 2.39031114354901 | erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884 -144000 ekin = 1.93009742932803 | erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434 -145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413 -146000 ekin = 2.4125202126428 | erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335 -147000 ekin = 1.44642974398304 | erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566 -148000 ekin = 1.94224767107089 | erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448 -149000 ekin = 2.03195649040454 | erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256 -150000 ekin = 2.47792894576431 | erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099 -151000 ekin = 2.75692645092955 | erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613 -152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438 -153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 -154000 ekin = 2.31433640945477 | erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199 -155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339 -156000 ekin = 2.69151609119638 | erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966 -157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107 -158000 ekin = 2.88173407476086 | erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597 -159000 ekin = 3.15173323195919 | erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623 -160000 ekin = 2.54983562435716 | erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366 -161000 ekin = 2.47569624391789 | erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287 -162000 ekin = 2.9422872213738 | erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452 -163000 ekin = 3.25812805712343 | erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192 -164000 ekin = 3.52786799143084 | erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422 -165000 ekin = 2.47839548873417 | erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582 -166000 ekin = 2.14435847552791 | erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116 -167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 -168000 ekin = 1.74464407802389 | erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239 -169000 ekin = 1.80689129093329 | erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468 -170000 ekin = 1.6949814594151 | erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937 -171000 ekin = 2.15326316196645 | erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432 -172000 ekin = 1.67904916339532 | erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385 -173000 ekin = 2.05349972960735 | erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782 -174000 ekin = 2.49402795941962 | erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034 -175000 ekin = 2.60611029063986 | erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352 -176000 ekin = 2.14535974511637 | erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511 -177000 ekin = 2.82654664242577 | erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836 -178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 -179000 ekin = 2.33834827123178 | erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039 -180000 ekin = 2.39362550925045 | erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701 -181000 ekin = 2.78703231260152 | erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385 -182000 ekin = 3.02338391239199 | erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653 -183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 -184000 ekin = 2.56448211253962 | erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746 -185000 ekin = 2.16427057092672 | erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477 -186000 ekin = 2.06536030915311 | erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463 -187000 ekin = 2.43846121057803 | erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445 -188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 -189000 ekin = 1.67206333515898 | erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642 -190000 ekin = 1.96995062226968 | erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105 -191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367 -192000 ekin = 3.58105122568799 | erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213 -193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 -194000 ekin = 2.65963556416735 | erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526 -195000 ekin = 1.85289053427901 | erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209 -196000 ekin = 2.28257181147918 | erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393 -197000 ekin = 2.49770460330585 | erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814 -198000 ekin = 2.01700960777427 | erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475 -199000 ekin = 1.50027537520987 | erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769 -200000 ekin = 1.64850512926723 | erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552 -201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 -202000 ekin = 2.3089517547524 | erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798 -203000 ekin = 1.64768887888551 | erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782 -204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975 -205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698 -206000 ekin = 2.56613069661945 | erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542 -207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384 -208000 ekin = 2.54208934028226 | erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394 -209000 ekin = 3.84151461096732 | erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478 -210000 ekin = 3.06873591712904 | erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807 -211000 ekin = 1.64176280869923 | erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078 -212000 ekin = 2.5985934050661 | erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315 -213000 ekin = 2.51136104390039 | erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962 -214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 -215000 ekin = 2.53408528186206 | erot = 1.84963848601798 | 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 = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012 -219000 ekin = 2.30221269367205 | erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784 -220000 ekin = 1.70065256620687 | erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768 -221000 ekin = 2.09298237125575 | erot = 2.47886481595909 | 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 = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798 -225000 ekin = 3.29351563254165 | erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669 -226000 ekin = 3.03135339447922 | erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448 -227000 ekin = 2.50176282992082 | erot = 3.15084128846395 | epot = -22.2250438959744 | etot = -16.5724397775897 -228000 ekin = 2.32013498351673 | erot = 2.67554406359438 | epot = -22.3177515383563 | etot = -17.3220724912452 -229000 ekin = 2.89545450975319 | erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109 -230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 -231000 ekin = 2.0778632375453 | erot = 3.10673973696435 | epot = -22.5896609633152 | etot = -17.4050579888055 -232000 ekin = 2.1202374109541 | erot = 1.98747810033066 | epot = -22.5738924334392 | etot = -18.4661769221544 -233000 ekin = 2.33571877855589 | erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708 -234000 ekin = 2.10578223747154 | erot = 2.07381218733636 | epot = -22.5507693150833 | etot = -18.3711748902754 -235000 ekin = 2.44321041214394 | erot = 2.80846352304319 | epot = -22.5606929563186 | etot = -17.3090190211315 -236000 ekin = 2.93630791731799 | erot = 3.0631591853173 | epot = -22.4860653874721 | etot = -16.4865982848369 -237000 ekin = 3.21264879506079 | erot = 3.268665084783 | epot = -22.3683553437861 | etot = -15.8870414639424 -238000 ekin = 2.46595539123277 | erot = 2.32502019506661 | epot = -22.3144456769666 | etot = -17.5234700906672 -239000 ekin = 2.10325864915823 | erot = 2.47631139904043 | epot = -22.3011392921811 | etot = -17.7215692439824 -240000 ekin = 1.77270999777839 | erot = 2.60141429112665 | epot = -22.2344206081543 | etot = -17.8602963192493 -241000 ekin = 1.94952922244078 | erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677 -242000 ekin = 3.05687991591411 | erot = 2.00862394928707 | epot = -22.2213200390944 | etot = -17.1558161738932 -243000 ekin = 2.86735711945299 | erot = 1.79948118674679 | epot = -22.2697610280427 | etot = -17.6029227218429 -244000 ekin = 2.00525854269389 | erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461 -245000 ekin = 2.28011102404837 | erot = 2.78700520532799 | epot = -22.2995433574618 | etot = -17.2324271280854 -246000 ekin = 2.06819738789813 | erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928 -247000 ekin = 1.69964711256213 | erot = 3.22260619239828 | epot = -22.1916408256116 | etot = -17.2693875206512 -248000 ekin = 1.92997585194759 | erot = 3.61155944514372 | epot = -22.0096484177853 | etot = -16.468113120694 -249000 ekin = 2.16278530892653 | erot = 3.27771891456707 | epot = -21.8856058980727 | etot = -16.4451016745791 -250000 ekin = 2.32204054211024 | erot = 2.46317574116846 | epot = -21.8028762710591 | etot = -17.0176599877804 -251000 ekin = 1.23768964067254 | erot = 2.241505337621 | epot = -21.7630657074039 | etot = -18.2838707291104 -252000 ekin = 1.79818833522214 | erot = 2.12556386664126 | epot = -21.7586349357284 | etot = -17.8348827338651 -253000 ekin = 2.12809689846393 | erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278 -254000 ekin = 2.46813261968532 | erot = 2.0039181266287 | epot = -21.7113918037362 | etot = -17.2393410574222 -255000 ekin = 2.3156672908729 | erot = 2.03619058028115 | epot = -21.7265453183256 | etot = -17.3746874471716 -256000 ekin = 2.87223929491326 | erot = 2.61790933826623 | epot = -21.659332511914 | etot = -16.1691838787345 -257000 ekin = 2.85756762932927 | erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369818 -258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706726 | etot = -17.124651709371 -259000 ekin = 2.23305784057759 | erot = 2.88843859953734 | epot = -21.5040039667854 | etot = -16.3825075266705 -260000 ekin = 2.49862397932476 | erot = 2.38336885848388 | epot = -21.488210637319 | etot = -16.6062177995103 -261000 ekin = 2.09280296934734 | erot = 2.39632540029207 | 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 = 2.76839346219664 | epot = -21.3931084431599 | etot = -16.338890223621 -265000 ekin = 1.70928536820409 | erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895143 -266000 ekin = 2.48721735474525 | erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562 -267000 ekin = 2.69283567987774 | erot = 2.10301910407212 | epot = -21.1705161290062 | etot = -16.3746613450563 -268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566 -269000 ekin = 3.50713810468527 | erot = 2.35763817348001 | epot = -21.1537110688984 | etot = -15.2889347907331 -270000 ekin = 3.50686942248863 | erot = 1.86462765875889 | epot = -21.1925508822801 | etot = -15.8210538010326 -271000 ekin = 3.57026082273992 | erot = 2.08172467795386 | epot = -21.2775817182941 | etot = -15.6255962176003 -272000 ekin = 2.4484752533773 | erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864323 -273000 ekin = 2.39748176307242 | erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183 -274000 ekin = 2.48208144431864 | erot = 2.00552494041966 | epot = -21.4476232953882 | etot = -16.9600169106499 -275000 ekin = 2.48721081149369 | erot = 3.05413598233601 | epot = -21.4713984309063 | etot = -15.9300516370766 -276000 ekin = 2.82709589676966 | erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679 -277000 ekin = 2.23479555963312 | erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304 -278000 ekin = 2.81418916407429 | erot = 3.24537052192614 | epot = -21.3155364074003 | etot = -15.2559767213999 -279000 ekin = 2.57366525203698 | erot = 1.81705578305927 | epot = -21.2862101233851 | etot = -16.8954890882888 -280000 ekin = 2.41063464320149 | erot = 1.76282693004731 | epot = -21.254962528096 | etot = -17.0815009548472 -281000 ekin = 2.58126226070486 | erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985 -282000 ekin = 3.02016903398222 | erot = 2.43094523890342 | epot = -21.4340900724633 | etot = -15.9829757995777 -283000 ekin = 2.59269149790331 | erot = 2.11330689541034 | epot = -21.6296517079942 | etot = -16.9236533146805 -284000 ekin = 2.51704243107537 | erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097 -285000 ekin = 2.4236537221525 | erot = 1.77228258125504 | epot = -21.8557019037769 | etot = -17.6597656003694 -286000 ekin = 1.9446719552166 | erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382 -287000 ekin = 2.56319670376172 | erot = 2.60867050510164 | epot = -21.90675099349 | etot = -16.7348837846266 -288000 ekin = 2.19574207425737 | erot = 1.69805542160022 | epot = -21.8143855675961 | etot = -17.9205880717385 -289000 ekin = 2.35326278833026 | erot = 1.65840109676147 | epot = -21.6976038565284 | etot = -17.6859399714367 -290000 ekin = 2.35194561775049 | erot = 1.99444238353746 | epot = -21.6551012116075 | etot = -17.3087132103195 -291000 ekin = 1.48585281531715 | erot = 2.66475825861553 | epot = -21.56036793472 | etot = -17.4097568607873 -292000 ekin = 2.10739944756451 | erot = 2.42809824662637 | epot = -21.4451596117638 | etot = -16.9096619175729 -293000 ekin = 2.11618090223715 | erot = 1.86694554151197 | epot = -21.3593625692767 | etot = -17.3762361255276 -294000 ekin = 2.06078090566331 | erot = 2.13941873359477 | epot = -21.232623310094 | etot = -17.032423670836 -295000 ekin = 2.11467178034793 | erot = 2.32673436675181 | epot = -21.1123588667461 | etot = -16.6709527196463 -296000 ekin = 1.53087058859332 | erot = 2.94008409149155 | epot = -21.2112197533847 | etot = -16.7402650732999 -297000 ekin = 2.52732986791198 | erot = 2.18380855337859 | epot = -21.1955190508786 | etot = -16.484380629588 -298000 ekin = 1.89033945823198 | erot = 2.02521913176 | epot = -21.2593750718295 | etot = -17.3438164818375 -299000 ekin = 1.87142873048437 | erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489 -300000 ekin = 2.23872615546787 | erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277257 -301000 ekin = 1.99965506724557 | erot = 2.00145094516844 | epot = -21.4707589194324 | etot = -17.4696529070184 -302000 ekin = 1.76370349732521 | erot = 2.23787708901489 | epot = -21.5675275978257 | etot = -17.5659470114856 -303000 ekin = 2.69610887251788 | erot = 1.69957221429741 | epot = -21.5563765448092 | etot = -17.1606954579939 -304000 ekin = 2.55447143501921 | erot = 2.0206081309035 | epot = -21.5692327321341 | etot = -16.9941531662114 -305000 ekin = 2.38230604232717 | erot = 2.31489374428113 | epot = -21.5335950166329 | etot = -16.8363952300246 -306000 ekin = 2.07785475765118 | erot = 2.4523066068597 | epot = -21.4550895345846 | etot = -16.9249281700737 -307000 ekin = 3.17130424567277 | erot = 3.29574614566805 | epot = -21.4151535289882 | etot = -14.9481031376474 -308000 ekin = 3.40959217051674 | erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944 -309000 ekin = 2.36068264180092 | erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807397 -310000 ekin = 2.4995235722922 | erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164 -311000 ekin = 2.53288726180906 | erot = 2.29596940545853 | epot = -21.6418553661546 | etot = -16.8129986988871 -312000 ekin = 2.05123272208704 | erot = 2.92023923411837 | epot = -21.7377547517075 | etot = -16.7662827955021 -313000 ekin = 1.80834719374888 | erot = 2.29357283142129 | epot = -21.7993116362532 | etot = -17.697391611083 -314000 ekin = 2.30684015099018 | erot = 2.20859462712274 | epot = -21.8029398081388 | etot = -17.2875050300258 -315000 ekin = 1.86413924486173 | erot = 2.14748794238474 | epot = -21.8550418960799 | etot = -17.8434147088334 -316000 ekin = 2.20558056533517 | erot = 3.03447287931583 | epot = -21.8868412075708 | etot = -16.6467877629198 -317000 ekin = 2.4782093112548 | erot = 3.56870099099488 | epot = -21.9902146748518 | etot = -15.9433043726021 -318000 ekin = 2.3658234380168 | erot = 3.01887804681554 | epot = -22.1178732891163 | etot = -16.7331718042839 -319000 ekin = 2.40464629760757 | erot = 3.15910789488742 | epot = -22.2289401281564 | etot = -16.6651859356614 -320000 ekin = 1.80206494109346 | erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383 -321000 ekin = 2.91146951948762 | erot = 2.25772268449839 | epot = -22.3029455835946 | etot = -17.1337533796086 -322000 ekin = 2.8226351296685 | erot = 2.67950826833978 | epot = -22.3041650189947 | etot = -16.8020216209864 -323000 ekin = 2.067323568424 | erot = 2.31975284775299 | epot = -22.3338840353559 | etot = -17.9468076191789 -324000 ekin = 2.6012747278288 | erot = 2.58351861537748 | epot = -22.3215168526944 | etot = -17.1367235094881 -325000 ekin = 3.45560055552843 | erot = 2.50162515355503 | epot = -22.1825527777624 | etot = -16.225327068679 -326000 ekin = 3.51422890604519 | erot = 2.84426061018009 | epot = -22.0201095272525 | etot = -15.6616200110272 -327000 ekin = 2.63551490316293 | erot = 2.20570805472231 | epot = -21.9384479867006 | etot = -17.0972250288154 -328000 ekin = 1.8043914440792 | erot = 2.37599512200968 | epot = -21.8619803976419 | etot = -17.681593831553 -329000 ekin = 2.15766181563134 | erot = 2.45286496267963 | epot = -21.8518523862112 | 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 = -17.5648943116443 -332000 ekin = 1.67855936307207 | erot = 2.53341219651313 | epot = -21.7336434355881 | etot = -17.5216718760029 -333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 -334000 ekin = 2.26551990081779 | erot = 2.62486254825419 | epot = -21.879497107847 | etot = -16.989114658775 -335000 ekin = 2.91208137486082 | erot = 3.1105287045201 | epot = -21.9161692767172 | etot = -15.8935591973362 -336000 ekin = 2.73132973682385 | erot = 2.56213100489406 | epot = -21.8312488568505 | etot = -16.5377881151326 -337000 ekin = 3.15411918141902 | erot = 3.87512819831196 | epot = -21.9061152574783 | etot = -14.8768678777473 -338000 ekin = 2.33141760424507 | erot = 2.1321194508968 | epot = -21.9137461112381 | etot = -17.4502090560962 -339000 ekin = 1.71915361945719 | erot = 2.31270220754043 | epot = -21.904207477372 | etot = -17.8723516503744 -340000 ekin = 1.62199393011805 | erot = 3.16990972384469 | epot = -21.8898233676232 | etot = -17.0979197136605 -341000 ekin = 1.71588704296646 | erot = 3.17642860992461 | epot = -21.834555812815 | etot = -16.9422401599239 -342000 ekin = 1.82178091247658 | erot = 2.58875985611026 | epot = -21.7161502950573 | etot = -17.3056095264705 -343000 ekin = 3.08559255942693 | erot = 2.94813449265469 | epot = -21.7030445300997 | etot = -15.6693174780181 -344000 ekin = 2.95985387154985 | erot = 3.11547515850353 | epot = -21.6815483295521 | etot = -15.6062192994987 -345000 ekin = 2.33428072266865 | erot = 2.88044431283022 | epot = -21.6567075042344 | etot = -16.4419824687355 -346000 ekin = 2.02077664062698 | erot = 3.45936833964703 | epot = -21.5877268821218 | etot = -16.1075819018478 -347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205449 -348000 ekin = 2.79839267202794 | erot = 2.79408776517964 | epot = -21.4682057474678 | etot = -15.8757253102603 -349000 ekin = 2.33820470114614 | erot = 3.1296631867051 | epot = -21.5603039389199 | etot = -16.0924360510686 -350000 ekin = 2.22383234890832 | erot = 2.38886870388012 | epot = -21.5375784703118 | etot = -16.9248774175233 -351000 ekin = 2.33329735253339 | erot = 2.84447430695178 | epot = -21.5078106306152 | etot = -16.3300389711301 -352000 ekin = 2.74923373919408 | erot = 2.76796181793624 | epot = -21.5537134920816 | etot = -16.0365179349513 -353000 ekin = 1.76111836153717 | erot = 2.12255592617519 | epot = -21.5037017999956 | etot = -17.6200275122832 -354000 ekin = 2.29967358188085 | erot = 2.37615363620184 | epot = -21.5592579778191 | etot = -16.8834307597364 -355000 ekin = 2.32956787601564 | erot = 2.41406261152026 | epot = -21.5311925684017 | etot = -16.7875620808658 -356000 ekin = 2.99536507165417 | erot = 3.01337867890171 | epot = -21.4612138261641 | etot = -15.4524700756082 -357000 ekin = 1.79487551861703 | erot = 2.14781775756833 | epot = -21.4425100027869 | etot = -17.4998167266016 -358000 ekin = 2.06856992699964 | erot = 1.9158505155371 | epot = -21.4597512525558 | etot = -17.475330810019 -359000 ekin = 2.03457633089973 | erot = 2.13725650388115 | epot = -21.434584367242 | etot = -17.2627515324611 -360000 ekin = 2.64289898809605 | erot = 2.45722294398597 | epot = -21.3798303659973 | etot = -16.2797084339153 -361000 ekin = 2.44681633772951 | erot = 2.40323525392196 | epot = -21.4535746870958 | etot = -16.6035230954443 -362000 ekin = 2.27284400709389 | erot = 2.04866562998476 | epot = -21.4444048899962 | etot = -17.1228952529175 -363000 ekin = 3.23945885057605 | erot = 1.79247859381386 | epot = -21.4992698914106 | etot = -16.4673324470207 -364000 ekin = 3.01124200487831 | erot = 2.1649586732171 | epot = -21.5330648567406 | etot = -16.3568641786452 -365000 ekin = 2.51472285580868 | erot = 2.29864111879033 | epot = -21.6252096459669 | etot = -16.8118456713679 -366000 ekin = 2.59356655410023 | erot = 2.21031948632572 | epot = -21.6397726115724 | etot = -16.8358865711464 -367000 ekin = 2.23422490605625 | erot = 1.85375489374335 | epot = -21.7036464131407 | etot = -17.6156666133411 -368000 ekin = 2.47747707853681 | erot = 2.36511710555107 | epot = -21.7442459693683 | etot = -16.9016517852804 -369000 ekin = 2.03854183495619 | erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954 -370000 ekin = 2.08495509326204 | erot = 2.15717784784085 | epot = -21.8579547558589 | etot = -17.615821814756 -371000 ekin = 2.1649158804987 | erot = 2.10731342711638 | epot = -21.750730287247 | etot = -17.4785009796319 -372000 ekin = 1.83416420958724 | erot = 1.90082367490456 | epot = -21.678422472552 | etot = -17.9434345880602 -373000 ekin = 1.97176482573297 | erot = 1.77796007890949 | epot = -21.6393712386779 | etot = -17.8896463340354 -374000 ekin = 2.89940710658304 | erot = 1.91194262525379 | epot = -21.5337545453636 | etot = -16.7224048135268 -375000 ekin = 2.32339676163341 | erot = 1.92362318361283 | epot = -21.4217091025191 | etot = -17.1746891572729 -376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856535 | etot = -16.4995557717022 -377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068233 | etot = -17.4368432104452 -378000 ekin = 2.38351514056703 | erot = 2.54156262207209 | epot = -21.312238058745 | etot = -16.3871602961058 -379000 ekin = 2.08457212928957 | erot = 2.11819645676888 | epot = -21.2663127721438 | etot = -17.0635441860853 -380000 ekin = 2.62168026009058 | erot = 2.36576073073355 | epot = -21.2469701231192 | etot = -16.2595291322951 -381000 ekin = 2.42554871977308 | erot = 2.21588725182519 | epot = -21.2594018196932 | etot = -16.6179658480949 -382000 ekin = 2.04454090532124 | erot = 3.35199327879852 | epot = -21.3507561156205 | etot = -15.9542219315007 -383000 ekin = 2.57756769789844 | erot = 1.58356833947094 | epot = -21.4206473136968 | etot = -17.2595112763274 -384000 ekin = 2.32411392435713 | erot = 2.07034159075994 | epot = -21.4254017003271 | etot = -17.0309461852101 -385000 ekin = 1.93815279071873 | erot = 3.2997037447625 | epot = -21.4993838182002 | etot = -16.261527282719 -386000 ekin = 2.10645704249443 | erot = 2.94380940917573 | epot = -21.5050572923383 | etot = -16.4547908406682 -387000 ekin = 2.28625118399722 | erot = 2.404880226949 | epot = -21.4350466670763 | etot = -16.7439152561301 -388000 ekin = 2.84183807689895 | erot = 2.72440789072403 | epot = -21.4487672968481 | etot = -15.8825213292251 -389000 ekin = 3.39750799106374 | erot = 3.08194517695387 | epot = -21.6559630447604 | etot = -15.1765098767428 -390000 ekin = 2.82211920760116 | erot = 2.04880343622588 | epot = -21.7229608878359 | etot = -16.8520382440089 -391000 ekin = 2.25113345866117 | erot = 2.45876014532078 | epot = -21.7793475672489 | etot = -17.0694539632669 -392000 ekin = 2.67779739921769 | erot = 2.75278604715789 | epot = -21.9200377033299 | etot = -16.4894542569543 -393000 ekin = 2.07336639249413 | erot = 1.66102921524043 | epot = -22.0500496423094 | etot = -18.3156540345749 -394000 ekin = 2.1138614951422 | erot = 2.40654905841557 | epot = -22.0647062581753 | etot = -17.5442957046175 -395000 ekin = 2.46967791557608 | erot = 2.46187607744979 | epot = -22.0113006362932 | etot = -17.0797466432673 -396000 ekin = 3.17858061422169 | erot = 1.60030928107609 | epot = -21.9570022338793 | etot = -17.1781123385815 -397000 ekin = 2.37483507726777 | erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.328210223706 -398000 ekin = 2.29815779154462 | erot = 2.20148627030488 | epot = -21.829364101453 | etot = -17.3297200396035 -399000 ekin = 2.66620669497936 | erot = 2.78316441348842 | epot = -21.7420307764658 | etot = -16.292659667998 -400000 ekin = 1.8196142363994 | erot = 2.77573291920479 | epot = -21.7225828560708 | etot = -17.1272357004667 -401000 ekin = 2.39347596566752 | erot = 3.11237720134101 | epot = -21.7632198127752 | etot = -16.2573666457667 -402000 ekin = 4.0137909252526 | erot = 3.58756310879364 | epot = -21.6952307126457 | etot = -14.0938766785994 -403000 ekin = 3.6423872335827 | erot = 3.44210139074533 | epot = -21.6932224157204 | etot = -14.6087337913923 -404000 ekin = 2.52116102522202 | erot = 2.99286839639892 | epot = -21.7395466120139 | etot = -16.225517190393 -405000 ekin = 2.80514548558626 | erot = 3.0980722844015 | epot = -21.8096811205532 | etot = -15.9064633505654 -406000 ekin = 2.32696376764903 | erot = 2.03572639782902 | epot = -21.9111381639249 | etot = -17.5484479984469 -407000 ekin = 2.33504128016395 | erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312 -408000 ekin = 1.90942025822265 | erot = 2.20375631379573 | epot = -21.9849314014528 | etot = -17.8717548294345 -409000 ekin = 1.98818542800297 | erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019 -410000 ekin = 1.59823476401333 | erot = 1.9127296785249 | epot = -22.0830507565097 | etot = -18.5720863139715 -411000 ekin = 1.87320182179615 | erot = 2.46575148951075 | epot = -22.1911106440468 | etot = -17.8521573327399 -412000 ekin = 2.51909186028136 | erot = 2.65534868642724 | epot = -22.2816800676061 | etot = -17.1072395208975 -413000 ekin = 2.80929435327117 | erot = 3.19888285052217 | epot = -22.1907679968742 | etot = -16.1825907930808 -414000 ekin = 2.79014519733558 | erot = 2.72515195410934 | epot = -22.144863024243 | etot = -16.6295658727981 -415000 ekin = 2.46789019087319 | erot = 2.24891720770209 | epot = -22.1977268949426 | etot = -17.4809194963673 -416000 ekin = 3.30766536008866 | erot = 1.55878918639506 | epot = -22.169487821356 | etot = -17.3030332748722 -417000 ekin = 3.95074944679108 | erot = 2.44780201516575 | epot = -22.1018895242095 | etot = -15.7033380622527 -418000 ekin = 2.77340936693415 | erot = 2.68993840817535 | epot = -21.9773275627671 | etot = -16.5139797876576 -419000 ekin = 2.38275203991916 | erot = 2.97769109273477 | epot = -21.9010102007429 | etot = -16.540567068089 -420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003166 | etot = -18.2537699150735 -421000 ekin = 1.35294173647285 | erot = 1.77463275951321 | epot = -21.8324727162455 | etot = -18.7048982202595 -422000 ekin = 1.39101035408781 | erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588812 -423000 ekin = 1.58313118355036 | erot = 3.07988587276089 | epot = -21.9303489156376 | etot = -17.2673318593264 -424000 ekin = 2.38308976422852 | erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494404 -425000 ekin = 2.32292982636641 | erot = 2.54472792699356 | epot = -22.0461884305753 | etot = -17.1785306772154 -426000 ekin = 2.07274921207621 | erot = 3.12068562025982 | epot = -21.9899604929779 | etot = -16.7965256606419 -427000 ekin = 2.16499158921497 | erot = 2.43609860560846 | epot = -21.883756502818 | etot = -17.2826663079946 -428000 ekin = 1.81001230881453 | erot = 1.65184910311941 | epot = -21.8651168729134 | etot = -18.4032554609795 -429000 ekin = 1.67080799563552 | erot = 2.5582900403394 | epot = -21.8232038220611 | etot = -17.5941057860861 -430000 ekin = 2.68658781224626 | erot = 2.85919253371561 | epot = -21.8545360487503 | etot = -16.3087557027885 -431000 ekin = 2.77334901985547 | erot = 1.57746917070685 | epot = -21.8360353910944 | etot = -17.485217200532 -432000 ekin = 2.50244674166433 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516 -433000 ekin = 1.85649371322471 | erot = 2.49173358917941 | epot = -21.7919912827364 | etot = -17.4437639803323 -434000 ekin = 2.89302367450633 | erot = 2.79890045602689 | epot = -21.923157505168 | etot = -16.2312333746348 -435000 ekin = 3.67647442700573 | erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549096 -436000 ekin = 3.05510329104704 | erot = 2.00142902882894 | epot = -22.1034257027066 | etot = -17.0468933828306 -437000 ekin = 3.2334117289381 | erot = 1.78346855436479 | epot = -22.113702088725 | etot = -17.0968218054222 -438000 ekin = 2.86378458795302 | erot = 1.84588842157478 | epot = -22.072414124752 | etot = -17.3627411152242 -439000 ekin = 2.41407153953135 | erot = 2.70066632790347 | epot = -22.0535011599236 | etot = -16.9387632924888 -440000 ekin = 2.22110309163133 | erot = 3.01674685818989 | epot = -22.0773629228072 | etot = -16.8395129729859 -441000 ekin = 2.8952003347941 | erot = 2.87911130379515 | epot = -22.209849236351 | etot = -16.4355375977618 -442000 ekin = 2.05598301233623 | erot = 1.73562369066665 | epot = -22.2689079268812 | etot = -18.4773012238783 -443000 ekin = 1.86650631344267 | erot = 2.0081617804031 | epot = -22.3072964279924 | etot = -18.4326283341466 -444000 ekin = 2.06088560705618 | erot = 2.15265011198711 | epot = -22.3186686701218 | etot = -18.1051329510785 -445000 ekin = 2.10029110633058 | erot = 2.28003314051319 | epot = -22.3739249314238 | etot = -17.99360068458 -446000 ekin = 2.42121462246176 | erot = 2.85365097104761 | epot = -22.4030820729313 | etot = -17.1282164794219 -447000 ekin = 2.19905370994783 | erot = 2.98216231903377 | epot = -22.4760062523441 | etot = -17.2947902233625 -448000 ekin = 2.35344530580997 | erot = 2.94496431571714 | epot = -22.4927466941726 | etot = -17.1943370726455 -449000 ekin = 2.39032460069844 | erot = 2.92889137252359 | epot = -22.5027878081879 | etot = -17.1835718349658 -450000 ekin = 1.87543018481826 | erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454 -451000 ekin = 2.01850498861612 | erot = 1.92812989993405 | epot = -22.4817672986218 | etot = -18.5351324100716 -452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018 -453000 ekin = 2.0599225820261 | erot = 2.56027964608565 | epot = -22.2765869721545 | etot = -17.6563847440428 -454000 ekin = 1.47421749728914 | erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064 -455000 ekin = 1.65550022307771 | erot = 2.72165814308169 | epot = -21.9904394751434 | etot = -17.613281108984 -456000 ekin = 2.34827062603187 | erot = 2.00722438151076 | epot = -21.9105114729145 | etot = -17.5550164653719 -457000 ekin = 2.01338249991754 | erot = 2.37170378033694 | epot = -21.8819790372449 | etot = -17.4968927569905 -458000 ekin = 1.72815421955305 | erot = 2.26329746701053 | epot = -21.9116044050661 | etot = -17.9201527185025 -459000 ekin = 2.48347398227003 | erot = 2.3237619692994 | epot = -21.9949404038569 | etot = -17.1877044522874 -460000 ekin = 2.18770854699575 | erot = 2.0008166291832 | epot = -21.9585322440376 | etot = -17.7700070678586 -461000 ekin = 2.27716435663744 | erot = 2.90195656269069 | epot = -21.887768217766 | etot = -16.7086472984378 -462000 ekin = 2.61244889701714 | erot = 1.79757533309513 | epot = -21.9143949779913 | etot = -17.504370747879 -463000 ekin = 2.55684814656524 | erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616 -464000 ekin = 2.15312235839157 | erot = 2.38947690136821 | epot = -21.7825241097984 | etot = -17.2399248500386 -465000 ekin = 2.5257577253008 | erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744 -466000 ekin = 1.97943618964772 | erot = 2.8868852833762 | epot = -21.7222514097775 | etot = -16.8559299367535 -467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978 -468000 ekin = 1.09823854644375 | erot = 3.35073251937297 | epot = -21.852381101233 | etot = -17.4034100354163 -469000 ekin = 1.70229597385131 | erot = 2.75889840726388 | epot = -21.8665756757502 | etot = -17.4053812946351 -470000 ekin = 1.85844768422772 | erot = 2.87065462176252 | epot = -21.9036130079377 | etot = -17.1745107019474 -471000 ekin = 2.74399539924327 | erot = 2.3494335495508 | epot = -21.954398971724 | etot = -16.8609700229299 -472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149 -473000 ekin = 2.29380642077303 | erot = 2.07595163501545 | epot = -22.0706135180041 | etot = -17.7008554622156 -474000 ekin = 2.22690782122655 | erot = 2.16470599013947 | epot = -22.0704871162387 | etot = -17.6788733048726 -475000 ekin = 2.49786795333289 | erot = 2.09510196885222 | epot = -22.0509742163569 | etot = -17.4580042941718 -476000 ekin = 2.20264299239668 | erot = 1.76757923556401 | epot = -21.9427521555982 | etot = -17.9725299276376 -477000 ekin = 2.45872237399503 | erot = 2.38426997478538 | epot = -21.9051474088983 | etot = -17.0621550601179 -478000 ekin = 1.8990596403089 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 -479000 ekin = 2.27133902137491 | erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291 -480000 ekin = 1.67015605151468 | erot = 2.76560365045836 | epot = -21.8968158425889 | etot = -17.4610561406159 -481000 ekin = 1.81882995680353 | erot = 2.94136105971067 | epot = -21.8571304925408 | etot = -17.0969394760266 -482000 ekin = 2.15305069632652 | erot = 2.07327897823919 | epot = -21.8152992914386 | etot = -17.5889696168728 -483000 ekin = 1.50004535981758 | erot = 1.99364343935403 | epot = -21.7843644990947 | etot = -18.2906756999231 -484000 ekin = 1.85234844255529 | erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835 -485000 ekin = 1.64682178328831 | erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405 -486000 ekin = 1.86104257115938 | erot = 2.15995925522772 | epot = -21.8879397421696 | etot = -17.8669379157825 -487000 ekin = 2.34639026339217 | erot = 3.11622773972822 | epot = -21.9707194220383 | etot = -16.5081014189179 -488000 ekin = 2.27484994031488 | erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841 -489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.860086116809 | etot = -16.9112666415526 -490000 ekin = 2.12976254880773 | erot = 3.54525746010285 | epot = -21.7617637919249 | etot = -16.0867437830143 -491000 ekin = 2.20850764560417 | erot = 2.48919239454316 | epot = -21.6468680069132 | etot = -16.9491679667659 -492000 ekin = 2.43957739853024 | erot = 2.76323186690379 | epot = -21.6230951653169 | etot = -16.4202858998828 -493000 ekin = 1.79391622496105 | erot = 2.29052518470038 | epot = -21.6945975278841 | etot = -17.6101561182227 -494000 ekin = 2.11542949642227 | erot = 3.0131386587248 | epot = -21.763700447204 | etot = -16.6351322920569 -495000 ekin = 2.1568591957283 | erot = 2.49005677705244 | epot = -21.8783556810054 | etot = -17.2314397082246 -496000 ekin = 2.06037552826019 | erot = 2.60698629104701 | epot = -21.9276220332962 | etot = -17.260260213989 -497000 ekin = 2.52228141248763 | erot = 1.71013019276801 | epot = -21.8769629373864 | etot = -17.6445513321308 -498000 ekin = 2.1539450080541 | erot = 1.78777085700021 | epot = -21.8243748366057 | etot = -17.8826589715514 -499000 ekin = 3.01296343053107 | erot = 1.73934813146709 | epot = -21.839263268044 | etot = -17.0869517060458 -500000 ekin = 2.76642119718551 | erot = 2.50182215373005 | epot = -21.830671988603 | etot = -16.5624286376875 -501000 ekin = 2.69367571720338 | erot = 2.99042817784737 | epot = -21.7039103667138 | etot = -16.0198064716631 -502000 ekin = 1.91666556639458 | erot = 3.89815239299715 | epot = -21.5845300715443 | etot = -15.7697121121526 -503000 ekin = 1.80513448090425 | erot = 2.94463129244924 | epot = -21.408846856306 | etot = -16.6590810829525 -504000 ekin = 1.70082883689617 | erot = 3.04312463877849 | epot = -21.3315058298564 | 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 = 2.42164349794528 | epot = -21.4731108320935 | etot = -15.875098754552 -508000 ekin = 2.53590109429522 | erot = 2.52790695399207 | epot = -21.6300410847597 | etot = -16.5662330364724 -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 = 2.77108674378181 | epot = -21.9670096484362 | etot = -16.6526891659801 -512000 ekin = 2.32820226144234 | erot = 2.80424931634042 | epot = -22.0177071813426 | etot = -16.8852556035598 -513000 ekin = 2.47700215188742 | erot = 2.17127792631491 | epot = -22.0110285387344 | etot = -17.362748460532 -514000 ekin = 2.76651136580705 | erot = 2.55680467976048 | epot = -22.0909970005814 | etot = -16.7676809550139 -515000 ekin = 2.52023319653878 | erot = 1.82499891391155 | epot = -22.1712715169566 | etot = -17.8260394065063 -516000 ekin = 2.81741012640847 | erot = 2.22255273815334 | epot = -22.2621950124767 | etot = -17.2222321479149 -517000 ekin = 2.03287831599843 | erot = 2.04932227860396 | epot = -22.2794486174447 | etot = -18.1972480228424 -518000 ekin = 2.18753527424292 | erot = 2.76011341951325 | epot = -22.2667176836094 | etot = -17.3190689898532 -519000 ekin = 2.23127004412532 | erot = 2.23036422155451 | epot = -22.3641437250362 | etot = -17.9025094593563 -520000 ekin = 1.88835704965194 | erot = 2.20137678015022 | epot = -22.4547788180202 | etot = -18.365044988218 -521000 ekin = 2.57911594310158 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 -522000 ekin = 3.47551915105823 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455957 -523000 ekin = 2.84545293485784 | erot = 2.47507537559666 | epot = -22.727728352182 | etot = -17.4072000417275 -524000 ekin = 2.40278895519472 | erot = 2.37529684497555 | epot = -22.6643160930412 | etot = -17.8862302928709 -525000 ekin = 1.5950703357501 | erot = 2.61508341973267 | epot = -22.5633164974796 | etot = -18.3531627419969 -526000 ekin = 1.67007684014044 | erot = 1.59545284095806 | epot = -22.5113199784161 | etot = -19.2457902973176 -527000 ekin = 2.19667533945248 | erot = 1.93330231246751 | epot = -22.4181345854018 | etot = -18.2881569334818 -528000 ekin = 2.6386695788743 | erot = 2.84200507572114 | epot = -22.4271496272375 | etot = -16.9464749726421 -529000 ekin = 2.71685924097596 | erot = 3.01195511036349 | epot = -22.4607209136928 | etot = -16.7319065623534 -530000 ekin = 2.59646038482582 | erot = 2.13176928192349 | epot = -22.3209630404852 | etot = -17.5927333737359 -531000 ekin = 2.96818211550215 | erot = 2.3583690601903 | epot = -22.2240561584029 | etot = -16.8975049827104 -532000 ekin = 2.54400448114086 | erot = 2.3226642368829 | epot = -22.2383323718679 | etot = -17.3716636538441 -533000 ekin = 2.47235456553947 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 -534000 ekin = 2.104894788263 | erot = 2.0389464069744 | epot = -22.2624131617689 | etot = -18.1185719665315 -535000 ekin = 3.76811893478762 | erot = 2.64694643296528 | epot = -22.2342741399369 | etot = -15.819208772184 -536000 ekin = 2.78932048770647 | erot = 1.95046774407585 | epot = -22.1710588414063 | etot = -17.4312706096239 -537000 ekin = 2.84547413963847 | erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.6102357628171 -538000 ekin = 2.67615418297319 | erot = 2.08962546790894 | epot = -21.9560559397442 | etot = -17.1902762888621 -539000 ekin = 2.73041224389434 | erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748 -540000 ekin = 2.45513520817503 | erot = 2.49807124796168 | epot = -22.1997448500024 | etot = -17.2465383938656 -541000 ekin = 3.48268229748521 | erot = 2.77797330372247 | epot = -22.2939060084685 | etot = -16.0332504072608 -542000 ekin = 2.48960436886327 | erot = 2.87332479229811 | epot = -22.3004887690915 | etot = -16.9375596079301 -543000 ekin = 2.34699181381528 | erot = 2.86167842257192 | epot = -22.3027783678197 | etot = -17.0941081314325 -544000 ekin = 2.22918134297117 | erot = 1.46827924617161 | epot = -22.2757921511235 | etot = -18.5783315619807 -545000 ekin = 2.45393652663684 | erot = 2.14178562937396 | epot = -22.2696521197313 | etot = -17.6739299637205 -546000 ekin = 1.98434977645848 | erot = 2.2414409311316 | epot = -22.232171992891 | etot = -18.0063812853009 -547000 ekin = 2.5623035019647 | erot = 1.89574625912019 | epot = -22.2013923967025 | etot = -17.7433426356176 -548000 ekin = 1.72907614338158 | erot = 1.64127030305736 | epot = -22.1897325934373 | etot = -18.8193861469984 -549000 ekin = 1.95696682165778 | erot = 2.6453998894305 | epot = -22.3281210018679 | etot = -17.7257542907796 -550000 ekin = 1.80672944936439 | erot = 1.58554489058936 | epot = -22.4379557312283 | etot = -19.0456813912745 -551000 ekin = 2.19785864069662 | erot = 2.26344341600384 | epot = -22.4944444264338 | etot = -18.0331423697333 -552000 ekin = 2.07444252867401 | erot = 2.49246441473271 | epot = -22.5313734934249 | etot = -17.9644665500182 -553000 ekin = 2.94841939583914 | erot = 2.12309786300738 | epot = -22.5870982488507 | etot = -17.5155809900042 -554000 ekin = 2.86687820100223 | erot = 1.94287298381727 | epot = -22.755332978123 | etot = -17.9455817933035 -555000 ekin = 2.43102414091851 | erot = 2.28708167460998 | epot = -22.8409516497234 | etot = -18.1228458341949 -556000 ekin = 2.31020008885682 | erot = 2.55815314755914 | epot = -22.8777743355339 | etot = -18.0094210991179 -557000 ekin = 2.81359485404958 | erot = 1.42586137655668 | epot = -22.93912738 | etot = -18.6996711493937 -558000 ekin = 2.79709708533549 | erot = 1.99545051650403 | epot = -22.9823826800611 | etot = -18.1898350782216 -559000 ekin = 3.34842854089642 | erot = 2.30939572175804 | epot = -23.0558646505447 | etot = -17.3980403878903 -560000 ekin = 3.12583165184862 | erot = 2.33613566970362 | epot = -23.0537007225862 | etot = -17.591733401034 -561000 ekin = 2.91276096736789 | erot = 2.07459481236914 | epot = -22.9822607654341 | etot = -17.994904985697 -562000 ekin = 3.33017095598493 | erot = 2.52215992853225 | epot = -22.8889363116258 | etot = -17.0366054271086 -563000 ekin = 2.70200701416854 | erot = 1.64770113379201 | epot = -22.8712722594835 | etot = -18.521564111523 -564000 ekin = 2.82953631474814 | erot = 2.52900560163794 | epot = -22.8387855460795 | etot = -17.4802436296934 -565000 ekin = 2.6799988891771 | erot = 2.05091800967452 | epot = -22.7937507048715 | etot = -18.0628338060199 -566000 ekin = 2.32986557500305 | erot = 2.16379904557211 | epot = -22.8028233873669 | etot = -18.3091587667918 -567000 ekin = 1.92319601586312 | erot = 2.83258522428556 | epot = -22.7588270107034 | etot = -18.0030457705547 -568000 ekin = 2.1767237164987 | erot = 2.23391201707385 | epot = -22.7857243432792 | etot = -18.3750886097067 -569000 ekin = 2.44197408396629 | erot = 2.65159536305571 | epot = -22.7197314796375 | etot = -17.6261620326155 -570000 ekin = 2.4317740620905 | erot = 1.89764945519459 | epot = -22.6963472615905 | etot = -18.3669237443054 -571000 ekin = 2.86160521289846 | erot = 2.96804382024775 | epot = -22.6961835038032 | etot = -16.866534470657 -572000 ekin = 1.92662919536386 | erot = 3.79135909534691 | epot = -22.6587081618988 | etot = -16.9407198711881 -573000 ekin = 2.40137439242945 | erot = 2.29982613356341 | epot = -22.6365074046859 | etot = -17.9353068786931 -574000 ekin = 1.68882589350908 | erot = 2.32097404492489 | epot = -22.6783832960446 | etot = -18.6685833576106 -575000 ekin = 1.85490665091732 | erot = 1.85640808911424 | epot = -22.7444448136904 | etot = -19.0331300736589 -576000 ekin = 3.24775679594035 | erot = 2.95569268214308 | epot = -22.6991990620438 | etot = -16.4957495839604 -577000 ekin = 2.89423151645282 | erot = 2.87486712706735 | epot = -22.6284365608021 | etot = -16.8593379172819 -578000 ekin = 2.40460916677569 | erot = 2.78216711024699 | epot = -22.4348874817266 | etot = -17.2481112047039 -579000 ekin = 2.40580528046575 | erot = 1.99557814482531 | epot = -22.2889136736671 | etot = -17.887530248376 -580000 ekin = 2.69817090358905 | erot = 1.94741864170503 | epot = -22.1754486864787 | etot = -17.5298591411846 -581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035028 -582000 ekin = 2.33869527454826 | erot = 3.07898324506954 | epot = -21.9478320300714 | etot = -16.5301535104536 -583000 ekin = 2.23428959741492 | erot = 2.6847669308886 | epot = -21.837983720672 | etot = -16.9189271923685 -584000 ekin = 2.94321016295283 | erot = 2.59995039730547 | epot = -21.7517635625832 | etot = -16.2086030023249 -585000 ekin = 2.36063475490837 | erot = 2.49112677628936 | epot = -21.7173359488816 | etot = -16.8655744176839 -586000 ekin = 3.56583702163526 | erot = 2.02487858259688 | epot = -21.7707868137139 | etot = -16.1800712094817 -587000 ekin = 3.53727585853246 | erot = 1.97258932652023 | epot = -21.7665121756112 | etot = -16.2566469905585 -588000 ekin = 2.82339556293759 | erot = 1.59340504807045 | epot = -21.7545319340973 | etot = -17.3377313230892 -589000 ekin = 2.31627310139819 | erot = 2.20582604523296 | epot = -21.8199173705564 | etot = -17.2978182239252 -590000 ekin = 2.57616671531331 | erot = 1.72768273328209 | epot = -21.8427138199643 | etot = -17.5388643713689 -591000 ekin = 1.91473306171853 | erot = 3.80604384238378 | epot = -21.9351393124188 | etot = -16.2143624083165 -592000 ekin = 2.11222958764659 | erot = 2.84208333850203 | epot = -21.9639458839076 | etot = -17.009632957759 -593000 ekin = 1.66462149590471 | erot = 2.46217253451013 | epot = -21.9921445323972 | etot = -17.8653505019823 -594000 ekin = 1.86314045588477 | erot = 2.37275936142266 | epot = -22.1149191228505 | etot = -17.8790193055431 -595000 ekin = 1.6397125755004 | erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895 -596000 ekin = 1.86247376576131 | erot = 1.56938095427868 | epot = -22.4014957466218 | etot = -18.9696410265818 -597000 ekin = 2.21073901406701 | erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312 -598000 ekin = 1.8660134932493 | erot = 3.0231172739981 | epot = -22.5165298316334 | etot = -17.627399064386 -599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 -600000 ekin = 2.65062163067179 | erot = 2.14533898812783 | epot = -22.4620537969304 | etot = -17.6660931781308 -601000 ekin = 2.97018864875202 | erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554 -602000 ekin = 2.93416893709002 | erot = 2.68627449040959 | epot = -22.2245183728174 | etot = -16.6040749453178 -603000 ekin = 2.5987545006459 | erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744 -604000 ekin = 1.79059859762798 | erot = 2.11515305424794 | epot = -22.1931056020218 | etot = -18.2873539501458 -605000 ekin = 1.82914051863723 | erot = 2.27656979248767 | epot = -22.2183915784731 | etot = -18.1126812673482 -606000 ekin = 2.33864125390346 | erot = 2.20416493777799 | epot = -22.1617656383863 | etot = -17.6189594467049 -607000 ekin = 2.72666217259877 | erot = 2.97710334336214 | epot = -22.1572786906588 | etot = -16.4535131746979 -608000 ekin = 2.45226937954678 | erot = 2.41232790919958 | epot = -22.1263051367365 | etot = -17.2617078479901 -609000 ekin = 1.91032127854288 | erot = 2.62712516529569 | epot = -22.0127581830193 | etot = -17.4753117391808 -610000 ekin = 3.01319055031108 | erot = 2.17098104720966 | epot = -21.9304996298691 | etot = -16.7463280323483 -611000 ekin = 2.44410994437292 | erot = 2.75159061185423 | epot = -21.9258193850469 | etot = -16.7301188288197 -612000 ekin = 2.50271115837173 | erot = 2.1681764069217 | epot = -21.9676183236646 | etot = -17.2967307583711 -613000 ekin = 3.01842230632867 | erot = 2.12784419676568 | epot = -22.0277467117808 | etot = -16.8814802086865 -614000 ekin = 2.25331711369829 | erot = 2.99334048390158 | epot = -22.0701464667308 | etot = -16.8234888691309 -615000 ekin = 1.66376443031995 | erot = 2.63613776051568 | epot = -21.9985978951917 | etot = -17.6986957043561 -616000 ekin = 1.89454248699047 | erot = 2.8731835516953 | epot = -22.0041678369047 | etot = -17.2364417982189 -617000 ekin = 2.14789714287838 | erot = 2.51249074123956 | epot = -22.0251474680605 | etot = -17.3647595839426 -618000 ekin = 3.11174934178843 | erot = 2.74374306269143 | epot = -21.980284295602 | etot = -16.1247918911222 -619000 ekin = 3.41036213968179 | erot = 2.1061679415973 | epot = -21.9557959924962 | etot = -16.4392659112171 -620000 ekin = 4.28430989238204 | erot = 2.19572475327592 | epot = -21.9033881020935 | etot = -15.4233534564355 -621000 ekin = 3.095687767491 | erot = 2.55794040804606 | epot = -21.8286763731364 | etot = -16.1750481975993 -622000 ekin = 2.76030419206698 | erot = 2.60754397958252 | epot = -21.7459002641758 | etot = -16.3780520925263 -623000 ekin = 2.87269212022169 | erot = 2.9040131195019 | epot = -21.5853226709315 | etot = -15.8086174312079 -624000 ekin = 2.01889500087931 | erot = 3.41825755609796 | epot = -21.4095311686243 | etot = -15.972378611647 -625000 ekin = 2.87966631754696 | erot = 2.69115421564282 | epot = -21.2859406043045 | etot = -15.7151200711148 -626000 ekin = 2.56087279949319 | erot = 2.15801254335176 | epot = -21.2329175358056 | etot = -16.5140321929606 -627000 ekin = 2.30197939613517 | erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569 -628000 ekin = 2.23988628353727 | erot = 2.75332535542197 | epot = -21.4558642198861 | etot = -16.4626525809268 -629000 ekin = 2.20891060851903 | erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953 -630000 ekin = 2.48711004105953 | erot = 2.14055508379567 | epot = -21.6286281269545 | etot = -17.0009630020993 -631000 ekin = 2.05035510102044 | erot = 1.7851913104256 | epot = -21.633635046353 | etot = -17.798088634907 -632000 ekin = 1.65439924450982 | erot = 3.28310987077495 | epot = -21.6999899301469 | etot = -16.7624808148621 -633000 ekin = 2.3465798853121 | erot = 2.34109631044867 | epot = -21.8317647703271 | etot = -17.1440885745664 -634000 ekin = 2.31570267703931 | erot = 2.47129317382499 | epot = -21.8814211467029 | etot = -17.0944252958386 -635000 ekin = 1.99068848818427 | erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227 -636000 ekin = 2.50156763858618 | erot = 2.48847742334417 | epot = -21.8752689055208 | etot = -16.8852238435905 -637000 ekin = 2.76558055064046 | erot = 2.80410341825292 | epot = -21.7874464522771 | etot = -16.2177624833838 -638000 ekin = 2.45488734924466 | erot = 2.81516363335623 | epot = -21.8973623385979 | etot = -16.627311355997 -639000 ekin = 1.89221088715375 | erot = 2.13319565970053 | epot = -21.932098303477 | etot = -17.9066917566227 -640000 ekin = 2.12173400886946 | erot = 3.32302167857402 | epot = -21.8808288554835 | etot = -16.4360731680401 -641000 ekin = 2.09554541112561 | erot = 2.23098450754964 | epot = -21.9203390995502 | etot = -17.5938091808749 -642000 ekin = 2.28696138506763 | erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749516 -643000 ekin = 2.74450005384909 | erot = 2.20403941809546 | epot = -21.9235240791533 | etot = -16.9749846072088 -644000 ekin = 2.87909523138454 | erot = 3.40688779630213 | epot = -21.9417833997401 | etot = -15.6558003720534 -645000 ekin = 2.38284095628021 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.3393299763959 -646000 ekin = 2.68568471833194 | erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848 -647000 ekin = 2.44462012552757 | erot = 2.00446720103469 | epot = -21.497463529291 | etot = -17.0483762027288 -648000 ekin = 2.2215075315945 | erot = 1.69679185313771 | epot = -21.5947311257684 | etot = -17.6764317410362 -649000 ekin = 2.55943952639506 | erot = 1.77203724563613 | epot = -22.016770390185 | etot = -17.6852936181538 -650000 ekin = 2.7234725572106 | erot = 2.20418229003753 | epot = -22.1594214535889 | etot = -17.2317666063407 -651000 ekin = 2.25383373914402 | erot = 3.26326768595797 | epot = -22.2274805933885 | etot = -16.7103791682865 -652000 ekin = 2.35810253390822 | erot = 2.29591208392315 | epot = -22.233219519731 | etot = -17.5792049018997 -653000 ekin = 2.06421004499471 | erot = 2.14171845474572 | epot = -22.2265612208312 | etot = -18.0206327210908 -654000 ekin = 2.30460304373657 | erot = 1.85567946278893 | epot = -22.2521914868227 | etot = -18.0919089802972 -655000 ekin = 2.1118882401511 | erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803 -656000 ekin = 2.44561836830366 | erot = 2.32567811025773 | epot = -22.1872376286341 | etot = -17.4159411500727 -657000 ekin = 2.45751083141107 | erot = 2.86439216413735 | epot = -22.1805503246548 | etot = -16.8586473291064 -658000 ekin = 2.49955432693123 | erot = 2.85472680235228 | epot = -22.1390040132353 | etot = -16.7847228839518 -659000 ekin = 3.37980090980362 | erot = 2.77552992994232 | epot = -21.9898923341708 | etot = -15.8345614944249 -660000 ekin = 2.69414626219179 | erot = 1.99094454704573 | epot = -21.839770569098 | etot = -17.1546797598605 -661000 ekin = 2.21049176877593 | erot = 2.52393650500607 | epot = -21.6857326790216 | etot = -16.9513044052396 -662000 ekin = 2.06962867519899 | erot = 2.53976085175021 | epot = -21.6239147287107 | etot = -17.0145252017615 -663000 ekin = 2.27770295544224 | erot = 2.30124717941156 | epot = -21.5870186127932 | etot = -17.0080684779394 -664000 ekin = 2.39061717453215 | erot = 1.87616423363737 | epot = -21.4930500427881 | etot = -17.2262686346186 -665000 ekin = 2.6692440512318 | erot = 2.29240983153228 | epot = -21.4402310096657 | etot = -16.4785771269016 -666000 ekin = 1.66318176263893 | erot = 2.30827907651665 | epot = -21.3477804932103 | etot = -17.3763196540547 -667000 ekin = 1.65573830146343 | erot = 2.82613611933529 | epot = -21.2651811028886 | etot = -16.7833066820899 -668000 ekin = 2.50126196238916 | erot = 3.29062396521938 | epot = -21.1310768281354 | etot = -15.3391909005268 -669000 ekin = 1.61008562219097 | erot = 2.65727107854379 | epot = -21.0513800034041 | etot = -16.7840233026694 -670000 ekin = 2.21851826153845 | erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439 -671000 ekin = 2.25905318343359 | erot = 2.1596549557503 | epot = -20.920836534986 | etot = -16.5021283958021 -672000 ekin = 1.93426342346647 | erot = 1.6536504766844 | epot = -20.8333028169839 | etot = -17.245388916833 -673000 ekin = 1.880896686753 | erot = 2.07483128120026 | 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 = 2.7793299573525 | epot = -20.8513819036484 | etot = -15.625176712548 -677000 ekin = 2.18851088067448 | erot = 2.6192892566419 | epot = -20.8589021998564 | etot = -16.0511020625401 -678000 ekin = 2.13451298865477 | erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164 -679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621705 -680000 ekin = 2.0771745141444 | erot = 2.6843689719881 | epot = -20.6512705044544 | etot = -15.8897270183219 -681000 ekin = 2.16836766753576 | erot = 1.82666294843077 | epot = -20.7392652191905 | etot = -16.744234603224 -682000 ekin = 3.01810965188602 | erot = 2.39774897550359 | epot = -20.7185667085479 | etot = -15.3027080811583 -683000 ekin = 2.84169666492798 | erot = 2.09885122074905 | epot = -20.7261705834807 | etot = -15.7856226978037 -684000 ekin = 1.9625035286937 | erot = 2.99543980855399 | epot = -20.769704567373 | etot = -15.8117612301253 -685000 ekin = 1.50086016290167 | erot = 2.0447864872958 | epot = -20.778895252848 | etot = -17.2332486026506 -686000 ekin = 2.3009298353038 | erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.911984850234 -687000 ekin = 1.86053862979302 | erot = 2.84846934037481 | epot = -20.7009117540897 | etot = -15.9919037839219 -688000 ekin = 2.56859020075851 | erot = 2.23263295871677 | epot = -20.6563366249256 | etot = -15.8551134654503 -689000 ekin = 2.74930141700633 | erot = 2.68327386026118 | epot = -20.8092642099637 | etot = -15.3766889326962 -690000 ekin = 2.674773108413 | erot = 2.52397256899153 | epot = -21.073030341665 | etot = -15.8742846642604 -691000 ekin = 2.28465281003007 | erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848898 -692000 ekin = 2.42087744380445 | erot = 3.24812320332688 | epot = -21.2665776826931 | etot = -15.5975770355618 -693000 ekin = 2.37642605279042 | erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818 -694000 ekin = 2.69750178365982 | erot = 2.53085866970818 | epot = -21.521485598392 | etot = -16.293125145024 -695000 ekin = 2.49230316198816 | erot = 1.1810586448532 | epot = -21.6959912399269 | etot = -18.0226294330855 -696000 ekin = 1.86075498586632 | erot = 1.46501529683134 | epot = -21.6808441671222 | etot = -18.3550738844245 -697000 ekin = 2.40460770445907 | erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578 -698000 ekin = 2.32098148261584 | erot = 1.91506962097516 | epot = -21.7787361369849 | etot = -17.5426850333939 -699000 ekin = 2.44943497732061 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 -700000 ekin = 2.13119890669415 | erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206 -701000 ekin = 2.15013169314239 | erot = 2.18565847708909 | epot = -21.5488216255628 | etot = -17.2130314553313 -702000 ekin = 1.57482438035702 | erot = 1.99931097090509 | epot = -21.5047640382371 | etot = -17.930628686975 -703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758433 | etot = -17.2604021847802 -704000 ekin = 2.82144699483838 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 -705000 ekin = 2.8101978674582 | erot = 2.16662483548887 | epot = -21.497690476826 | etot = -16.520867773879 -706000 ekin = 1.97639068263159 | erot = 2.31468002405234 | epot = -21.494117475981 | etot = -17.2030467692971 -707000 ekin = 1.90740387464487 | erot = 2.04436544372039 | epot = -21.5505486138141 | etot = -17.5987792954489 -708000 ekin = 2.4927128838246 | erot = 2.15829540621564 | epot = -21.5728746117359 | etot = -16.9218663216956 -709000 ekin = 2.89296518644075 | erot = 2.58120965850486 | epot = -21.6152997801577 | etot = -16.1411249352121 -710000 ekin = 2.18515172086139 | erot = 2.27924743097099 | epot = -21.5865916502443 | etot = -17.122192498412 -711000 ekin = 2.31589231212299 | erot = 1.40143925977899 | epot = -21.6089597508521 | etot = -17.8916281789502 -712000 ekin = 2.55835611026778 | erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328 -713000 ekin = 1.95615391137192 | erot = 2.31806852238961 | epot = -21.8059432402922 | etot = -17.5317208065307 -714000 ekin = 2.5623858309981 | erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597482 -715000 ekin = 2.42321114653449 | erot = 3.74023135295617 | epot = -21.8498336266088 | etot = -15.6863911271181 -716000 ekin = 2.83316600532177 | erot = 2.84850242081136 | epot = -21.7640231598545 | etot = -16.0823547337214 -717000 ekin = 3.45113934412558 | erot = 3.20598462177205 | epot = -21.667790662391 | etot = -15.0106666964934 -718000 ekin = 3.10736232683018 | erot = 3.94031338601796 | epot = -21.5629179727886 | etot = -14.5152422599405 -719000 ekin = 2.38564322644682 | erot = 2.9508981175584 | epot = -21.5481188237003 | etot = -16.2115774796951 -720000 ekin = 2.22543420991222 | erot = 3.14305432696275 | epot = -21.5381615962024 | etot = -16.1696730593275 -721000 ekin = 1.71709109813907 | erot = 2.23939430363992 | epot = -21.4645851946692 | etot = -17.5080997928902 -722000 ekin = 1.93213958129581 | erot = 2.8157321827673 | epot = -21.4896847080113 | etot = -16.7418129439482 -723000 ekin = 2.38145345346889 | erot = 2.55666957995949 | epot = -21.4374887927968 | etot = -16.4993657593684 -724000 ekin = 1.74740284448188 | erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886 -725000 ekin = 2.29233638352031 | erot = 2.95267014777738 | epot = -21.4751392844086 | etot = -16.2301327531109 -726000 ekin = 1.63503646092183 | erot = 2.30649262262119 | epot = -21.5156851039583 | etot = -17.5741560204153 -727000 ekin = 2.46705454176009 | erot = 3.19802987014478 | epot = -21.5382715508197 | etot = -15.8731871389148 -728000 ekin = 2.21709576272191 | erot = 2.16616227421246 | epot = -21.5244744557247 | etot = -17.1412164187904 -729000 ekin = 1.89396537247993 | erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563 -730000 ekin = 1.78155182892059 | erot = 2.15399661961712 | epot = -21.5594738957829 | etot = -17.6239254472452 -731000 ekin = 2.16713092512296 | erot = 2.96875570154116 | epot = -21.4952326145864 | etot = -16.3593459879223 -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 = 2.04468815017471 | epot = -21.4926214065431 | etot = -17.0808944261399 -735000 ekin = 2.13292788677937 | erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303 -736000 ekin = 2.13562110082197 | erot = 3.45795834862289 | epot = -21.6515763333194 | etot = -16.0579968838745 -737000 ekin = 1.73550703692746 | erot = 3.58781244645388 | epot = -21.6785680654269 | etot = -16.3552485820456 -738000 ekin = 2.0113668076702 | erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116195 -739000 ekin = 1.85122466968334 | erot = 2.19323904324287 | epot = -21.7211705032462 | etot = -17.67670679032 -740000 ekin = 2.84677298867338 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.1084633952489 -741000 ekin = 2.47281769013275 | erot = 2.90867674862124 | epot = -21.8038806031311 | etot = -16.4223861643772 -742000 ekin = 2.74212748781965 | erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083 -743000 ekin = 2.23337436613033 | erot = 3.20752099935253 | epot = -22.076993886109 | etot = -16.6360985206262 -744000 ekin = 2.0100758296396 | erot = 3.79208398827072 | epot = -22.1581491314472 | etot = -16.3559893135369 -745000 ekin = 3.14168435406401 | erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262641 -746000 ekin = 2.96147960587595 | erot = 2.64919778641528 | epot = -22.131657657659 | etot = -16.5209802653677 -747000 ekin = 2.31713973406908 | erot = 2.05388385027238 | epot = -22.1362115743711 | etot = -17.7651879900297 -748000 ekin = 2.36228107661837 | erot = 2.41530550223615 | epot = -22.1703943251346 | etot = -17.3928077462801 -749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357977 | etot = -17.3264458090308 -750000 ekin = 1.65834656870048 | erot = 2.38415657369845 | epot = -22.2465520170919 | etot = -18.2040488746929 -751000 ekin = 1.79302728344389 | erot = 2.82710216006101 | epot = -22.3488339479635 | etot = -17.7287045044586 -752000 ekin = 1.35555517803007 | erot = 1.46019783589211 | epot = -22.4342877547318 | etot = -19.6185347408096 -753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636 -754000 ekin = 1.74745498380874 | erot = 2.736120118542 | epot = -22.2852965474798 | etot = -17.8017214451291 -755000 ekin = 2.39590781949903 | erot = 2.41019902787153 | epot = -22.2066358684386 | etot = -17.400529021068 -756000 ekin = 1.83745653598818 | erot = 2.79024351605604 | epot = -22.133592240187 | etot = -17.5058921881428 -757000 ekin = 1.97281200687049 | erot = 2.57792722235946 | epot = -22.0604464398181 | etot = -17.5097072105881 -758000 ekin = 1.18945619136922 | erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196 -759000 ekin = 2.16230453116658 | erot = 1.39722896511083 | epot = -22.0003304659983 | etot = -18.4407969697208 -760000 ekin = 2.57253050230034 | erot = 2.33269711137818 | epot = -22.0357457302398 | etot = -17.1305181165613 -761000 ekin = 2.08545216810509 | erot = 2.24940559703296 | epot = -22.1132097744113 | etot = -17.7783520092732 -762000 ekin = 2.13509249172209 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 -763000 ekin = 2.42851727622128 | erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626 -764000 ekin = 2.84703530894743 | erot = 2.79172375883347 | epot = -22.2143624032421 | etot = -16.5756033354612 -765000 ekin = 1.81325658345262 | erot = 2.77448180912352 | epot = -22.1194010453623 | etot = -17.5316626527862 -766000 ekin = 2.64831101430988 | erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258 -767000 ekin = 2.58949745571041 | erot = 2.86718473216886 | epot = -21.9087370669525 | etot = -16.4520548790732 -768000 ekin = 1.86313167956692 | erot = 2.78552244417216 | epot = -21.9381577980074 | etot = -17.2895036742684 -769000 ekin = 2.40162376419982 | erot = 2.31402374045873 | epot = -22.0373843590673 | etot = -17.3217368544087 -770000 ekin = 2.49146487205158 | erot = 3.23101926076329 | epot = -22.1439576198693 | etot = -16.4214734870544 -771000 ekin = 2.33226337742861 | erot = 2.27787220200642 | epot = -22.1812213688413 | etot = -17.5710857894063 -772000 ekin = 2.28990016215835 | erot = 2.99389364569331 | epot = -22.2765115340955 | etot = -16.9927177262439 -773000 ekin = 2.23002457595115 | erot = 1.82240115552768 | 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 = -18.578925941671 -776000 ekin = 1.39169167990076 | erot = 3.16027505319298 | epot = -22.2459295451277 | etot = -17.6939628120339 -777000 ekin = 1.6265637770548 | erot = 2.80881827044757 | epot = -22.1611617112313 | etot = -17.7257796637289 -778000 ekin = 1.49436478903863 | erot = 2.2416123685623 | epot = -22.1732646444852 | etot = -18.4372874868843 -779000 ekin = 1.88107404119767 | erot = 1.90732846459753 | epot = -22.2125828989308 | etot = -18.4241803931357 -780000 ekin = 1.70209634464212 | erot = 2.3051529921035 | epot = -22.2800747799124 | etot = -18.2728254431668 -781000 ekin = 2.12615575710869 | erot = 2.56065358398066 | epot = -22.3657963731658 | etot = -17.6789870320765 -782000 ekin = 2.60319344794517 | erot = 1.95716880667361 | epot = -22.2788895886639 | etot = -17.7185273340451 -783000 ekin = 2.19489638548848 | erot = 2.90033506167529 | epot = -22.2004563501245 | etot = -17.1052249029607 -784000 ekin = 2.84914111009348 | erot = 2.24051018422877 | epot = -22.2093010900996 | etot = -17.1196497957773 -785000 ekin = 3.14240765153577 | erot = 2.92860772919916 | epot = -22.2500274240077 | etot = -16.1790120432728 -786000 ekin = 2.83372300736035 | erot = 3.44593690351847 | epot = -22.2923595270367 | etot = -16.0126996161579 -787000 ekin = 2.41074903520556 | erot = 3.01381650302091 | epot = -22.2329745868673 | etot = -16.8084090486408 -788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 -789000 ekin = 2.46258971641133 | erot = 2.27406771625315 | epot = -22.1314921413931 | etot = -17.3948347087286 -790000 ekin = 3.5794195002921 | erot = 2.8244086481244 | epot = -22.0691321886934 | etot = -15.6653040402769 -791000 ekin = 3.1240271028451 | erot = 2.42401718962738 | epot = -22.0808685046086 | etot = -16.5328242121361 -792000 ekin = 3.95429056548242 | erot = 1.97241939137158 | epot = -22.0156932891881 | etot = -16.0889833323341 -793000 ekin = 2.26828416500901 | erot = 2.58677202552918 | epot = -21.9219598803777 | etot = -17.0669036898395 -794000 ekin = 2.16106559150924 | erot = 2.44310931274124 | epot = -21.7619518452423 | etot = -17.1577769409918 -795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 -796000 ekin = 2.18377144801669 | erot = 2.13093440679002 | epot = -21.4820337714693 | etot = -17.1673279166625 -797000 ekin = 1.81427862345353 | erot = 1.99534051513422 | epot = -21.4739195915569 | etot = -17.6643004529692 -798000 ekin = 2.22012195132989 | erot = 2.51363796316555 | epot = -21.5008270155092 | etot = -16.7670671010137 -799000 ekin = 1.88984581553595 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745135 -800000 ekin = 2.14235800297794 | erot = 2.35196377273804 | epot = -21.3792596865245 | etot = -16.8849379108085 -801000 ekin = 1.84302686949433 | erot = 1.65480855802627 | epot = -21.2211741734437 | etot = -17.7233387459231 -802000 ekin = 2.20305615004888 | erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946 -803000 ekin = 2.64836814873033 | erot = 1.9076187180486 | epot = -21.075204188547 | etot = -16.5192173217681 -804000 ekin = 2.34495845479318 | erot = 2.89112045330491 | epot = -21.0176734836814 | etot = -15.7815945755833 -805000 ekin = 1.79915640284781 | erot = 2.71685844764876 | epot = -20.8858433761952 | etot = -16.3698285256986 -806000 ekin = 1.74992507845556 | erot = 2.08517047523251 | epot = -20.8503301901418 | etot = -17.0152346364538 -807000 ekin = 1.57172452594495 | erot = 1.70422569898767 | epot = -20.9092333967052 | etot = -17.6332831717726 -808000 ekin = 2.08106901002531 | erot = 2.40367065218828 | epot = -20.985869179598 | etot = -16.5011295173844 -809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897818 -810000 ekin = 3.07344763503492 | erot = 2.65428122600395 | epot = -20.8962978903169 | etot = -15.1685690292781 -811000 ekin = 3.02889983101699 | erot = 3.61686315729186 | epot = -20.9396616028789 | etot = -14.2938986145701 -812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012596 | etot = -16.0957640185889 -813000 ekin = 2.19077235410927 | erot = 3.16158040032407 | epot = -21.2169108164963 | etot = -15.864558062063 -814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.308951189013 | etot = -16.6168316698569 -815000 ekin = 2.14630779714624 | erot = 2.27335416843264 | epot = -21.3099230783926 | etot = -16.8902611128138 -816000 ekin = 2.70331501775258 | erot = 1.53093796189124 | epot = -21.3384418834225 | etot = -17.1041889037787 -817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612721 -818000 ekin = 2.27829786328906 | erot = 2.26089725682101 | epot = -21.5162183667694 | etot = -16.9770232466593 -819000 ekin = 2.10478260130361 | erot = 3.02380855832961 | epot = -21.5292309310152 | etot = -16.400639771382 -820000 ekin = 2.50608188233135 | erot = 2.71783485224718 | epot = -21.5036816055507 | etot = -16.2797648709722 -821000 ekin = 2.62609848062628 | erot = 2.55164634943843 | epot = -21.478766185164 | etot = -16.3010213550993 -822000 ekin = 3.63941681915299 | erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334 -823000 ekin = 3.58953515450024 | erot = 2.7355620654562 | epot = -21.4650227341942 | etot = -15.1399255142378 -824000 ekin = 4.11304720722591 | erot = 3.29174595135481 | epot = -21.4062011377905 | etot = -14.0014079792098 -825000 ekin = 2.90620097853795 | erot = 3.46409084826254 | epot = -21.2436944546109 | etot = -14.8734026278104 -826000 ekin = 1.72188438195169 | erot = 1.97028277378149 | epot = -21.0473904580338 | etot = -17.3552233023006 -827000 ekin = 1.9124069409458 | erot = 2.55760488338655 | epot = -20.9206700763424 | etot = -16.4506582520101 -828000 ekin = 2.38145056979363 | erot = 2.55544957149183 | epot = -20.8204865756543 | etot = -15.8835864343688 -829000 ekin = 2.24733826946604 | erot = 1.78474837345229 | epot = -20.7084449579388 | etot = -16.6763583150204 -830000 ekin = 2.52795893691035 | erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264 -831000 ekin = 2.68310001004752 | erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.6792750692309 -832000 ekin = 2.6732342426401 | erot = 2.02167788192501 | epot = -20.3691783993746 | etot = -15.6742662748095 -833000 ekin = 2.55071664949192 | erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923 -834000 ekin = 2.87089088359562 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313169 -835000 ekin = 2.77558903596269 | erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595 -836000 ekin = 2.57713146919653 | erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126 -837000 ekin = 1.78075406754283 | erot = 1.97503243561097 | epot = -20.5889142070484 | etot = -16.8331277038946 -838000 ekin = 1.98032617531702 | erot = 2.79829467073936 | epot = -20.6049667376349 | etot = -15.8263458915785 -839000 ekin = 2.0003179521848 | erot = 2.70198331564818 | epot = -20.5921495833285 | etot = -15.8898483154955 -840000 ekin = 1.70031236242703 | erot = 2.9568568949057 | epot = -20.6678372916037 | etot = -16.010668034271 -841000 ekin = 2.77705100359315 | erot = 2.84742847205068 | epot = -20.7929304121764 | etot = -15.1684509365325 -842000 ekin = 2.54393458307436 | erot = 2.87172695192626 | epot = -20.8173418291016 | etot = -15.401680294101 -843000 ekin = 2.00273625390939 | erot = 2.63437491598433 | epot = -20.8053999188197 | etot = -16.1682887489259 -844000 ekin = 1.5290074956935 | erot = 1.92882434140973 | epot = -20.8427655387949 | etot = -17.3849337016917 -845000 ekin = 2.27176799938834 | erot = 2.30843636540598 | epot = -20.9384881501645 | etot = -16.3582837853702 -846000 ekin = 2.06718804989496 | erot = 2.3310866232498 | epot = -21.008503215967 | etot = -16.6102285428222 -847000 ekin = 2.457310325364 | erot = 2.64112097293886 | epot = -20.9624761048838 | etot = -15.8640448065809 -848000 ekin = 2.13894899278458 | erot = 1.46487099434191 | epot = -20.9909626022983 | etot = -17.3871426151718 -849000 ekin = 2.0007946308419 | erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167 -850000 ekin = 2.54186297995285 | erot = 2.66929613872207 | epot = -20.9906717645297 | etot = -15.7795126458548 -851000 ekin = 2.16443404123471 | erot = 2.92830981454153 | epot = -20.9932718794596 | etot = -15.9005280236834 -852000 ekin = 2.48255398040851 | erot = 2.46238001266592 | epot = -21.0187491181079 | etot = -16.0738151250335 -853000 ekin = 2.4154146701692 | erot = 2.97520224443386 | epot = -20.9598722543997 | etot = -15.5692553397966 -854000 ekin = 2.35150751079563 | erot = 2.85453387569364 | epot = -20.8693696367608 | etot = -15.6633282502715 -855000 ekin = 2.36749640703667 | erot = 2.0675340835823 | epot = -20.8980197782033 | etot = -16.4629892875844 -856000 ekin = 2.52164598863741 | erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401 -857000 ekin = 2.55862872070476 | erot = 3.03030828592916 | epot = -20.6910887919773 | etot = -15.1021517853433 -858000 ekin = 3.12628251408762 | erot = 2.14554604261068 | epot = -20.6394579492303 | etot = -15.367629392532 -859000 ekin = 2.91259413572113 | erot = 2.23773675238285 | epot = -20.6611486479508 | etot = -15.5108177598468 -860000 ekin = 2.88318377110753 | erot = 1.51972062646445 | epot = -20.6828066069552 | etot = -16.2799022093833 -861000 ekin = 2.33529167415754 | erot = 2.85116617791257 | epot = -20.6796212139896 | etot = -15.4931633619195 -862000 ekin = 3.06091745354044 | erot = 1.86960550588564 | epot = -20.7257485328209 | etot = -15.7952255733949 -863000 ekin = 2.88295223464283 | erot = 1.77743902656173 | epot = -20.8340328987095 | etot = -16.1736416375049 -864000 ekin = 2.95602292127633 | erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156 -865000 ekin = 3.3172549369506 | erot = 2.24347319046511 | epot = -21.1441095096619 | etot = -15.5833813822461 -866000 ekin = 2.8446879555804 | erot = 3.16802464112882 | epot = -21.2275167371632 | etot = -15.214804140454 -867000 ekin = 2.74149808612436 | erot = 3.09628634794252 | epot = -21.2140642048229 | etot = -15.376279770756 -868000 ekin = 2.1914148486481 | erot = 2.23765996064102 | epot = -21.1661691183494 | etot = -16.7370943090603 -869000 ekin = 2.92726848075923 | erot = 2.49663936074753 | epot = -21.1109612585256 | etot = -15.6870534170188 -870000 ekin = 2.47986538741065 | erot = 2.11907230969517 | epot = -21.0900293946685 | etot = -16.4910916975627 -871000 ekin = 2.18342640526418 | erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572 -872000 ekin = 1.52873571215979 | erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327 -873000 ekin = 1.39281578471524 | erot = 2.29034780878959 | epot = -21.0007866828842 | etot = -17.3176230893794 -874000 ekin = 1.40786554880768 | erot = 2.77007970032351 | epot = -21.1600842742429 | etot = -16.9821390251117 -875000 ekin = 1.18320018517441 | erot = 2.73058842883514 | epot = -21.2959059488291 | etot = -17.3821173348196 -876000 ekin = 1.8300189393038 | erot = 2.99586941144888 | epot = -21.3298635968753 | etot = -16.5039752461226 -877000 ekin = 2.38032906471077 | erot = 2.03722695211229 | epot = -21.4152790752831 | etot = -16.99772305846 -878000 ekin = 2.1293851684127 | erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219 -879000 ekin = 2.23837299177367 | erot = 2.71307243504656 | epot = -21.4006541150457 | etot = -16.4492086882254 -880000 ekin = 2.68032631557358 | erot = 2.78439945590095 | epot = -21.4462782448912 | etot = -15.9815524734167 -881000 ekin = 2.86810525851389 | erot = 2.35959915589951 | epot = -21.4314549447334 | etot = -16.20375053032 -882000 ekin = 2.33172283615115 | erot = 2.17176020371466 | epot = -21.369535469283 | etot = -16.8660524294172 -883000 ekin = 2.36331150998289 | erot = 1.97634374053965 | epot = -21.1748990104138 | etot = -16.8352437598913 -884000 ekin = 2.53782271833829 | erot = 2.25243670168425 | epot = -21.0795767771653 | etot = -16.2893173571428 -885000 ekin = 2.86057103069745 | erot = 2.27462544190305 | epot = -21.0782171958267 | etot = -15.9430207232262 -886000 ekin = 3.17034195996096 | erot = 1.7483264672941 | epot = -21.1280719510454 | etot = -16.2094035237903 -887000 ekin = 2.66023408534638 | erot = 2.49426802108019 | epot = -21.1909579488463 | etot = -16.0364558424197 -888000 ekin = 2.14156056158802 | erot = 2.8306592029555 | epot = -21.2749898508176 | etot = -16.3027700862741 -889000 ekin = 2.13776380125426 | erot = 2.19994227158625 | epot = -21.1902576201104 | etot = -16.8525515472699 -890000 ekin = 1.76446650263826 | erot = 2.97354753014622 | epot = -21.2518724314555 | etot = -16.513858398671 -891000 ekin = 1.64433607192947 | erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181 -892000 ekin = 1.97381907006141 | erot = 2.35969977765341 | epot = -21.5200869372681 | etot = -17.1865680895533 -893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438936 -894000 ekin = 2.8098996128374 | erot = 2.80337844303783 | epot = -21.6896955865519 | etot = -16.0764175306767 -895000 ekin = 2.03570642281182 | erot = 2.73641442629082 | epot = -21.7763280754101 | etot = -17.0042072263074 -896000 ekin = 1.6670401968188 | erot = 2.55842313387757 | epot = -21.9079691828366 | etot = -17.6825058521403 -897000 ekin = 1.79364820755772 | erot = 2.35937074837064 | epot = -22.0466195733302 | etot = -17.8936006174019 -898000 ekin = 1.84103348909591 | erot = 2.41596980112089 | 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 = 2.43323525076021 | erot = 2.69661561775584 | epot = -22.0455467285607 | etot = -16.9156958600446 -902000 ekin = 2.57983518470479 | erot = 2.40634661051269 | epot = -22.0504126836938 | etot = -17.0642308884763 -903000 ekin = 2.38804084084236 | erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006 -904000 ekin = 1.99756799382411 | erot = 3.1573673373966 | epot = -22.0783783499621 | etot = -16.9234430187413 -905000 ekin = 2.2804213599578 | erot = 2.20746001153528 | epot = -22.092475444409 | etot = -17.6045940729159 -906000 ekin = 2.49914497220395 | erot = 1.67106173041059 | epot = -22.0649292741971 | etot = -17.8947225715826 -907000 ekin = 2.3417075346135 | erot = 2.1683018981558 | epot = -21.9182395193391 | etot = -17.4082300865698 -908000 ekin = 2.83101675354561 | erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.716111067922 -909000 ekin = 3.13519044247879 | erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828635 -910000 ekin = 2.91492350277448 | erot = 3.54269221448407 | epot = -22.1774209001616 | etot = -15.7198051829031 -911000 ekin = 1.86299522014884 | erot = 2.75425299355672 | epot = -22.2318842654016 | etot = -17.6146360516961 -912000 ekin = 2.64270620869814 | erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064 -913000 ekin = 2.45835259040075 | erot = 2.03343540339215 | epot = -22.4051980318983 | etot = -17.9134100381055 -914000 ekin = 2.01630257583653 | erot = 3.01931541129967 | epot = -22.505580829989 | etot = -17.4699628428528 -915000 ekin = 2.73550820750708 | erot = 2.14051989379168 | epot = -22.5067223019055 | etot = -17.6306942006067 -916000 ekin = 2.38833694849903 | erot = 3.26236542376324 | epot = -22.5299732656691 | etot = -16.8792708934069 -917000 ekin = 2.21211072529667 | erot = 2.24425221182158 | epot = -22.5175498112378 | etot = -18.0611868741196 -918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092276 -919000 ekin = 2.66065401645241 | erot = 2.41853759346264 | epot = -22.4819256778217 | etot = -17.4027340679067 -920000 ekin = 3.26471044916533 | erot = 2.75531911342506 | epot = -22.5858600689149 | etot = -16.5658305063245 -921000 ekin = 2.72028388628927 | erot = 1.96960596371279 | epot = -22.6394402751861 | etot = -17.949550425184 -922000 ekin = 1.43428549123067 | erot = 1.52428475569852 | epot = -22.6914991306333 | etot = -19.7329288837041 -923000 ekin = 1.67603986848274 | erot = 1.86522020655462 | epot = -22.7510571233686 | etot = -19.2097970483313 -924000 ekin = 2.15000311118185 | erot = 1.53327070095754 | epot = -22.7223413241931 | etot = -19.0390675120537 -925000 ekin = 2.27769316315994 | erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.998244663771 -926000 ekin = 2.00370753803371 | erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075757 -927000 ekin = 2.51631428248841 | erot = 1.98711239136865 | epot = -22.6957752134475 | etot = -18.1923485395904 -928000 ekin = 2.57502157703452 | erot = 2.51449316644153 | epot = -22.8486668477059 | etot = -17.7591521042298 -929000 ekin = 2.66015175923782 | erot = 1.82991995656988 | epot = -22.8894816710892 | etot = -18.3994099552814 -930000 ekin = 2.41758548277495 | erot = 2.009770197394 | epot = -22.9023129289068 | etot = -18.4749572487379 -931000 ekin = 3.01936517399358 | erot = 2.11115283295647 | epot = -22.8598478032753 | etot = -17.7293297963252 -932000 ekin = 2.34904883629148 | erot = 1.87134929534041 | epot = -22.900230384769 | etot = -18.6798322531371 -933000 ekin = 2.16775611540092 | erot = 2.83796264813669 | epot = -22.9075292968865 | etot = -17.9018105333489 -934000 ekin = 2.17428610858913 | erot = 2.11891276299499 | epot = -22.9275911153102 | etot = -18.6343922437261 -935000 ekin = 2.35380058127247 | erot = 2.22719757040086 | epot = -22.9178791070039 | etot = -18.3368809553306 -936000 ekin = 2.29398857252167 | erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348083 -937000 ekin = 2.32405492839276 | erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794 -938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883854 | etot = -18.7113119888978 -939000 ekin = 2.99494633358444 | erot = 2.11200579979091 | epot = -23.1621265982256 | etot = -18.0551744648502 -940000 ekin = 3.76773061527755 | erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078 -941000 ekin = 3.15108874053801 | erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918 -942000 ekin = 3.50311245643908 | erot = 1.8837360214302 | epot = -22.9671180112669 | etot = -17.5802695333976 -943000 ekin = 3.82043792465856 | erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085 -944000 ekin = 2.68278476017665 | erot = 2.75585489458161 | epot = -22.9190580774811 | etot = -17.4804184227228 -945000 ekin = 2.55880828345199 | erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083 -946000 ekin = 2.47548691870273 | erot = 1.6686405936174 | epot = -22.6586979544826 | etot = -18.5145704421625 -947000 ekin = 2.41867478100658 | erot = 1.99274780926994 | epot = -22.5542133657001 | etot = -18.1427907754236 -948000 ekin = 3.54970439277899 | erot = 2.57756240201337 | epot = -22.4104376157297 | etot = -16.2831708209373 -949000 ekin = 2.98589976166071 | erot = 2.44208964275301 | epot = -22.1971411230011 | etot = -16.7691517185874 -950000 ekin = 1.82147308870196 | erot = 3.05083899379336 | epot = -22.0435130221228 | etot = -17.1712009396274 -951000 ekin = 2.20031505253436 | erot = 2.38004890424643 | epot = -22.0174402075992 | etot = -17.4370762508184 -952000 ekin = 2.14165422682636 | erot = 1.67045420750586 | epot = -21.9875031647928 | etot = -18.1753947304605 -953000 ekin = 2.2983346942831 | erot = 1.97349532600852 | epot = -21.9532851584682 | etot = -17.6814551381766 -954000 ekin = 1.48835290094507 | erot = 3.3569245199183 | epot = -21.8812774176255 | etot = -17.0359999967622 -955000 ekin = 1.87513794155827 | erot = 2.65898918540886 | epot = -21.7919528937349 | etot = -17.2578257667678 -956000 ekin = 1.6947359470094 | erot = 2.15427252360417 | epot = -21.7268035908356 | etot = -17.877795120222 -957000 ekin = 1.75579814865835 | erot = 1.63901039608816 | epot = -21.7007270322021 | etot = -18.3059184874556 -958000 ekin = 1.59869777656518 | erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393 -959000 ekin = 2.58438881562723 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 -960000 ekin = 2.53916903929275 | erot = 2.05995138561217 | epot = -21.7134163297426 | etot = -17.1142959048376 -961000 ekin = 2.28282707786747 | erot = 2.18347157951508 | epot = -21.7152390799839 | etot = -17.2489404226013 -962000 ekin = 1.65520100959905 | erot = 3.51416445242778 | epot = -21.7329558565077 | etot = -16.5635903944808 -963000 ekin = 1.99568689924178 | erot = 1.50126173817714 | epot = -21.6847527677603 | etot = -18.1878041303414 -964000 ekin = 2.18616111169191 | erot = 2.27601428306195 | epot = -21.6212716735791 | etot = -17.1590962788252 -965000 ekin = 2.12688674785305 | erot = 2.31141713690627 | epot = -21.6018715374843 | etot = -17.163567652725 -966000 ekin = 3.18043989665768 | erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605 -967000 ekin = 3.07300409154252 | erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445 -968000 ekin = 2.0866315065553 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 -969000 ekin = 2.26951411936363 | erot = 2.21822796004341 | epot = -21.4611553284776 | etot = -16.9734132490706 -970000 ekin = 2.4916739659978 | erot = 2.62083774678042 | epot = -21.4077353682587 | etot = -16.2952236554805 -971000 ekin = 2.49745059610599 | erot = 2.64553775005006 | epot = -21.3712924820093 | etot = -16.2283041358532 -972000 ekin = 3.2069302084461 | erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797 -973000 ekin = 3.3593544808794 | erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.2548527494161 -974000 ekin = 2.71069552226069 | erot = 2.13944446989064 | epot = -21.1404268855179 | etot = -16.2902868933666 -975000 ekin = 1.81165819781674 | erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864 -976000 ekin = 2.36984742020937 | erot = 1.38488988265326 | epot = -20.9803229653516 | etot = -17.2255856624889 -977000 ekin = 2.83728662155799 | erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701 -978000 ekin = 3.14169266917129 | erot = 3.02799812032621 | epot = -21.1408187166748 | etot = -14.9711279271773 -979000 ekin = 3.63725915757345 | erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885 -980000 ekin = 3.42622785415583 | erot = 3.24164435781271 | epot = -20.9604411583363 | etot = -14.2925689463677 -981000 ekin = 2.9282364939793 | erot = 2.44516658563953 | epot = -20.999389015838 | etot = -15.6259859362192 -982000 ekin = 2.04558911070081 | erot = 2.21302288881358 | epot = -21.0172581853275 | etot = -16.7586461858131 -983000 ekin = 2.56053983213181 | erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982 -984000 ekin = 2.31455025377677 | erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496 -985000 ekin = 2.31703817263369 | erot = 2.99965025262556 | epot = -21.1270579315131 | etot = -15.8103695062538 -986000 ekin = 2.05103854432386 | erot = 2.15351550911371 | epot = -21.2182405597612 | etot = -17.0136865063236 -987000 ekin = 2.41899263793245 | erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384 -988000 ekin = 2.75135283132848 | erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.6339296421889 -989000 ekin = 2.29408577956131 | erot = 2.8565620534449 | epot = -21.0178170251465 | etot = -15.8671691921403 -990000 ekin = 2.23414139649767 | erot = 2.58987928207186 | epot = -20.9412338597721 | etot = -16.1172131812026 -991000 ekin = 2.20140095465642 | erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834 -992000 ekin = 1.73516341340694 | erot = 2.49726908126815 | epot = -20.8981414535471 | etot = -16.665708958872 -993000 ekin = 1.38883779880923 | erot = 1.96818984395136 | epot = -20.9939445972526 | etot = -17.6369169544921 -994000 ekin = 1.48978908674572 | erot = 2.95636513336705 | epot = -21.0608370227911 | etot = -16.6146828026783 -995000 ekin = 2.31404204513712 | erot = 1.67482961392507 | epot = -21.1264761824825 | etot = -17.1376045234203 -996000 ekin = 2.8977650484701 | erot = 2.85063328331352 | epot = -21.0879631716189 | etot = -15.3395648398352 -997000 ekin = 3.12980664910276 | erot = 2.14994147346884 | epot = -21.0789162715404 | etot = -15.7991681489688 -998000 ekin = 2.21592279552963 | erot = 3.03017611615787 | epot = -20.9989402817529 | etot = -15.7528413700654 -999000 ekin = 2.60947995309596 | erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585 -1000000 ekin = 2.32269547490305 | erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331 - 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 -8.852818e-05 -Loop time of 33.1901 on 4 procs for 1000000 steps with 16 atoms - -Performance: 26031.848 tau/day, 30129.454 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 | 0.5594 | 12.197 | 22.984 | 287.1 | 36.75 -Bond | 0.088184 | 0.40908 | 0.68101 | 42.5 | 1.23 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.0155 | 2.194 | 2.4681 | 11.3 | 6.61 -Output | 1.6928e-05 | 2.3246e-05 | 2.5988e-05 | 0.0 | 0.00 -Modify | 0.2003 | 2.7296 | 5.1641 | 131.4 | 8.22 -Other | | 15.66 | | | 47.19 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 9 ave 10 max 8 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 34.5 ave 67 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 138 -Ave neighs/atom = 8.625 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:33 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 new file mode 100644 index 0000000000..56f1b72277 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 @@ -0,0 +1,172 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 + +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 + +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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 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 +Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 +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 = 1.49015219763162 | epot = -24.2959428773347 | etot = -20.7611726777832 +5000 ekin = 1.76794859210155 | erot = 2.54289684465818 | epot = -24.2337587736863 | etot = -19.9229133369266 +6000 ekin = 3.1106424806079 | erot = 2.04409805200892 | epot = -24.1585729744133 | etot = -19.0038324417964 +7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 +8000 ekin = 2.82489935901743 | erot = 2.66790555575696 | 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 + 10000 0.11811778 -1.4992295 0.011864944 -1.3212615 -0.00013416809 +Loop time of 0.295538 on 1 procs for 10000 steps with 16 atoms + +Performance: 29234.801 tau/day, 33836.575 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 70.92 +Bond | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 2.49 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.56 +Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 +Modify | 0.073117 | 0.073117 | 0.073117 | 0.0 | 24.74 +Other | | 0.003813 | | | 1.29 + +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: 88 ave 88 max 88 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 88 +Ave neighs/atom = 5.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 new file mode 100644 index 0000000000..5cb953cd8c --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 @@ -0,0 +1,172 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 + +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 + +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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 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 +Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 +1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 +2000 ekin = 2.15911766687235 | erot = 2.16031365874707 | epot = -24.4723177103698 | etot = -20.1528863847504 +3000 ekin = 3.26561948796015 | erot = 2.75651822936604 | epot = -24.412573068346 | etot = -18.3904353510198 +4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038506 +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 = 2.51333548501168 | erot = 2.34649854571051 | epot = -24.0812769481836 | etot = -19.2214429174614 +9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 +10000 ekin = 2.36632635249862 | erot = 1.7959247176153 | epot = -23.9002627850602 | etot = -19.7380117149463 + 10000 0.10517006 -1.5057137 0.011947302 -1.345871 -9.5924016e-05 +Loop time of 0.251867 on 4 procs for 10000 steps with 16 atoms + +Performance: 34303.820 tau/day, 39703.495 timesteps/s +97.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0035377 | 0.092047 | 0.17435 | 26.0 | 36.55 +Bond | 0.00065637 | 0.0031857 | 0.0053554 | 3.8 | 1.26 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.013929 | 0.01497 | 0.015733 | 0.6 | 5.94 +Output | 5.0783e-05 | 5.2691e-05 | 5.3883e-05 | 0.0 | 0.02 +Modify | 0.0013576 | 0.020825 | 0.040231 | 11.8 | 8.27 +Other | | 0.1208 | | | 47.96 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 9 ave 10 max 8 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 34.5 ave 67 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 138 +Ave neighs/atom = 8.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 similarity index 99% rename from examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 rename to examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 366e5db67a..5260e51330 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 1000000 +run 10000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 deleted file mode 100644 index 25c705daf8..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 +++ /dev/null @@ -1,1167 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -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.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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) = 3.023 | 3.023 | 3.023 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.00995035259649285 | erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 -7000 ekin = 0.0483200640564843 | erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605998 | erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962 -9000 ekin = 0.0727907119671751 | erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899 -10000 ekin = 0.0850022498875221 | erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815 -11000 ekin = 0.0966857134041704 | erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675 -12000 ekin = 0.107492790688446 | erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145 -13000 ekin = 0.117121180381715 | erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115 -14000 ekin = 0.125326348459166 | erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651 -15000 ekin = 0.131930017119452 | erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048 -16000 ekin = 0.136824741331535 | erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306 -17000 ekin = 0.139974218116303 | erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432 -18000 ekin = 0.141409342139924 | erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344 -19000 ekin = 0.14122042490348 | erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352 -20000 ekin = 0.139546371890615 | erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193 -21000 ekin = 0.136561897558623 | erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987 -22000 ekin = 0.132464002543739 | erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758 -23000 ekin = 0.127458921012922 | erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525 -24000 ekin = 0.121750582423385 | erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305 -25000 ekin = 0.115531361418989 | erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107 -26000 ekin = 0.108975565586104 | erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934 -27000 ekin = 0.102235785319049 | erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783 -28000 ekin = 0.095441943431881 | erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651 -29000 ekin = 0.0887026587343887 | erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529 -30000 ekin = 0.0821083868014372 | erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407 -31000 ekin = 0.0757357206087773 | erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278 -32000 ekin = 0.0696522149388972 | erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132 -33000 ekin = 0.0639211300028632 | erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964 -34000 ekin = 0.0586055597939536 | erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077 -35000 ekin = 0.0537715085519321 | erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055 -36000 ekin = 0.0494895953264297 | erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308 -37000 ekin = 0.0458351949405726 | erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005 -38000 ekin = 0.0428869588016531 | erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787 -39000 ekin = 0.0407237982122988 | erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953 -40000 ekin = 0.0394205547754457 | erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294 -41000 ekin = 0.0390427256107104 | erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093 -42000 ekin = 0.0396407506458402 | erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894 -43000 ekin = 0.0412444930542154 | erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849 -44000 ekin = 0.0438586280730372 | erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826 -45000 ekin = 0.0474596621516281 | erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877 -46000 ekin = 0.0519951857192148 | erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997 -47000 ekin = 0.0573856747191636 | erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174 -48000 ekin = 0.0635286843632004 | erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396 -49000 ekin = 0.070304673538874 | erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642 -50000 ekin = 0.0775831019857076 | erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892 -51000 ekin = 0.0852270843845694 | erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132 -52000 ekin = 0.0930950223451647 | erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347 -53000 ekin = 0.101038429252995 | erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535 -54000 ekin = 0.10889654098061 | erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697 -55000 ekin = 0.116489881626234 | erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836 -56000 ekin = 0.12361610349192 | erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954 -57000 ekin = 0.130051530401153 | erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048 -58000 ekin = 0.135560625193501 | erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105 -59000 ekin = 0.139913350827135 | erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115 -60000 ekin = 0.142907875045794 | erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063 -61000 ekin = 0.144394224777542 | erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941 -62000 ekin = 0.144294003785763 | erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748 -63000 ekin = 0.142612256998146 | erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491 -64000 ekin = 0.139439544726902 | erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188 -65000 ekin = 0.134944526553566 | erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861 -66000 ekin = 0.129359146358223 | erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535 -67000 ekin = 0.122959458764236 | erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923 -68000 ekin = 0.116045210525559 | erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968 -69000 ekin = 0.108920722072365 | erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758 -70000 ekin = 0.101878740729572 | erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609 -71000 ekin = 0.0951880561484016 | erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852 -72000 ekin = 0.0890849677261927 | erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489 -73000 ekin = 0.0837682427021612 | erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851 -74000 ekin = 0.0793969849744096 | erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575 -75000 ekin = 0.0760907865069267 | erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671 -76000 ekin = 0.0739315834908328 | erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788 -77000 ekin = 0.0729667273608161 | erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914 -78000 ekin = 0.073212865507933 | erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904 -79000 ekin = 0.074660287835072 | erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155 -80000 ekin = 0.0772774298944847 | erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251 -81000 ekin = 0.0810152396746107 | erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932 -82000 ekin = 0.0858111278279411 | erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362 -83000 ekin = 0.0915922459205373 | erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376 -84000 ekin = 0.0982778862653023 | erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365 -85000 ekin = 0.105780875252123 | erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337 -86000 ekin = 0.114007936320491 | erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299 -87000 ekin = 0.122859117093021 | erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264 -88000 ekin = 0.132226490250365 | erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238 -89000 ekin = 0.14199243043518 | erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231 -90000 ekin = 0.152027823848745 | erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251 -91000 ekin = 0.162190574344125 | erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302 -92000 ekin = 0.172324730223241 | erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387 -93000 ekin = 0.182260479602514 | erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505 -94000 ekin = 0.191815166424497 | erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655 -95000 ekin = 0.200795384589871 | erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834 -96000 ekin = 0.209000133284301 | erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039 -97000 ekin = 0.216224974983076 | erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266 -98000 ekin = 0.222267131485452 | erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051 -99000 ekin = 0.226931474008822 | erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768 -100000 ekin = 0.230037392185194 | erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034 -101000 ekin = 0.231426538774339 | erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302 -102000 ekin = 0.230971416186116 | erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565 -103000 ekin = 0.228584676860968 | erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815 -104000 ekin = 0.224228843046698 | erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039 -105000 ekin = 0.217925953180593 | erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229 -106000 ekin = 0.209766205881976 | erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372 -107000 ekin = 0.19991466311948 | erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459 -108000 ekin = 0.188614735691129 | erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483 -109000 ekin = 0.176187061061687 | erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441 -110000 ekin = 0.163022626611995 | erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335 -111000 ekin = 0.14956938211077 | erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173 -112000 ekin = 0.136312261124986 | erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968 -113000 ekin = 0.123747404857758 | erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736 -114000 ekin = 0.112352324429831 | erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497 -115000 ekin = 0.102554569787556 | erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269 -116000 ekin = 0.0947020047096738 | erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068 -117000 ekin = 0.0890378681937318 | erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903 -118000 ekin = 0.0856833736308548 | erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779 -119000 ekin = 0.0846297171118248 | erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694 -120000 ekin = 0.0857402026936468 | erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638 -121000 ekin = 0.088761978164944 | erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506 -122000 ekin = 0.0933458418336512 | erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564 -123000 ekin = 0.0990718975139699 | erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516 -124000 ekin = 0.105478567535099 | erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443 -125000 ekin = 0.112092583657528 | erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332 -126000 ekin = 0.118457948670349 | erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018 -127000 ekin = 0.124162352097832 | erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981 -128000 ekin = 0.128860000475183 | erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736 -129000 ekin = 0.132290197681538 | erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448 -130000 ekin = 0.134291248323408 | erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121 -131000 ekin = 0.134809368079367 | erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764 -132000 ekin = 0.133902311413259 | erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385 -133000 ekin = 0.131737425950174 | erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993 -134000 ekin = 0.128583872250139 | erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602 -135000 ekin = 0.124798858319487 | erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224 -136000 ekin = 0.12080796695122 | erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877 -137000 ekin = 0.117080018573556 | erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577 -138000 ekin = 0.114097404451637 | erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342 -139000 ekin = 0.112323403877397 | erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191 -140000 ekin = 0.112168587317134 | erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614 -141000 ekin = 0.113958896787483 | erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204 -142000 ekin = 0.117908250110044 | erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391 -143000 ekin = 0.124098500240116 | erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704 -144000 ekin = 0.132469049162244 | erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138 -145000 ekin = 0.142817534773294 | erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682 -146000 ekin = 0.154812002594044 | erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315 -147000 ekin = 0.168013608208165 | erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011 -148000 ekin = 0.181907755044192 | erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974 -149000 ekin = 0.195940689918404 | erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469 -150000 ekin = 0.209558115498161 | erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168 -151000 ekin = 0.222242375358722 | erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803 -152000 ekin = 0.233545181100895 | erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351 -153000 ekin = 0.243113638171897 | erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791 -154000 ekin = 0.250708030719563 | erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311 -155000 ekin = 0.256210874594961 | erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298 -156000 ekin = 0.259627463842806 | erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354 -157000 ekin = 0.26107875673392 | erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283 -158000 ekin = 0.260787877594978 | erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093 -159000 ekin = 0.259061752299553 | erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799 -160000 ekin = 0.256269476948141 | erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417 -161000 ekin = 0.252818974262866 | erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965 -162000 ekin = 0.249133354781009 | erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465 -163000 ekin = 0.245628201594233 | erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938 -164000 ekin = 0.242690765770646 | erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402 -165000 ekin = 0.240661818237773 | erot = 0.557993868664013 | epot = -15.4161697218898 | etot = -14.617514034988 -166000 ekin = 0.239820672159938 | erot = 0.539414388849556 | epot = -15.3967490959484 | etot = -14.6175140349389 -167000 ekin = 0.24037368261711 | erot = 0.520319112884873 | epot = -15.3782068303964 | etot = -14.6175140348944 -168000 ekin = 0.24244635767351 | erot = 0.501298426047331 | epot = -15.3612588185771 | etot = -14.6175140348562 -169000 ekin = 0.246079081489649 | erot = 0.482926967022199 | epot = -15.3465200833372 | etot = -14.6175140348253 -170000 ekin = 0.2512263556708 | erot = 0.465745518941327 | epot = -15.334485909415 | etot = -14.6175140348028 -171000 ekin = 0.257759407502687 | erot = 0.450244072412507 | epot = -15.3255175147045 | etot = -14.6175140347893 -172000 ekin = 0.265471962315305 | erot = 0.436846557572436 | epot = -15.3198325546728 | etot = -14.617514034785 -173000 ekin = 0.274088992052948 | erot = 0.425897760801831 | epot = -15.3175007876449 | etot = -14.6175140347901 -174000 ekin = 0.283278228108448 | erot = 0.417652965987037 | epot = -15.3184452288997 | etot = -14.6175140348042 -175000 ekin = 0.292664164217591 | erot = 0.412270652066437 | epot = -15.3224488511105 | etot = -14.6175140348264 -176000 ekin = 0.301844276744599 | erot = 0.409808663992694 | epot = -15.3291669755931 | etot = -14.6175140348558 -177000 ekin = 0.310407103278429 | erot = 0.410224178772685 | epot = -15.3381453169418 | etot = -14.6175140348907 -178000 ekin = 0.317951707449239 | erot = 0.413377690532346 | epot = -15.3488434329111 | etot = -14.6175140349295 -179000 ekin = 0.324107901132174 | erot = 0.419041092198358 | epot = -15.3606630283006 | etot = -14.6175140349701 -180000 ekin = 0.328556397749118 | erot = 0.426909726006353 | epot = -15.3729801587658 | etot = -14.6175140350103 -181000 ekin = 0.331047834154798 | erot = 0.436618006901549 | epot = -15.3851798761042 | etot = -14.6175140350478 -182000 ekin = 0.331419420115411 | erot = 0.447757936313848 | epot = -15.3966913915096 | etot = -14.6175140350804 -183000 ekin = 0.329607792338432 | erot = 0.459899520064776 | epot = -15.4070213475094 | etot = -14.6175140351062 -184000 ekin = 0.325656516855951 | erot = 0.472611792132538 | epot = -15.4157823441122 | etot = -14.6175140351237 -185000 ekin = 0.319716934488103 | erot = 0.485483030926984 | epot = -15.4227140005474 | etot = -14.6175140351323 -186000 ekin = 0.312041347783061 | erot = 0.498138700397667 | epot = -15.4276940833127 | etot = -14.6175140351319 -187000 ekin = 0.302968200961952 | erot = 0.510255791848641 | epot = -15.4307380279341 | etot = -14.6175140351235 -188000 ekin = 0.292899787357099 | erot = 0.521572552051206 | epot = -15.4319863745165 | etot = -14.6175140351082 -189000 ekin = 0.282274048056294 | erot = 0.531893031493142 | epot = -15.4316811146379 | etot = -14.6175140350885 -190000 ekin = 0.271533034589587 | erot = 0.541086413296707 | epot = -15.4301334829529 | etot = -14.6175140350666 -191000 ekin = 0.261091384545769 | erot = 0.54908161018572 | epot = -15.4276870297764 | etot = -14.6175140350449 -192000 ekin = 0.251308489708551 | erot = 0.555858063434352 | epot = -15.4246805881686 | etot = -14.6175140350257 -193000 ekin = 0.242467771120031 | erot = 0.561433978654736 | epot = -15.4214157847852 | etot = -14.6175140350104 -194000 ekin = 0.2347655816246 | erot = 0.565853352187793 | epot = -15.4181329688123 | etot = -14.6175140349999 -195000 ekin = 0.228310848061445 | erot = 0.569173077812631 | epot = -15.4149979608682 | etot = -14.6175140349941 -196000 ekin = 0.223134890550306 | erot = 0.57145120860725 | epot = -15.4121001341502 | etot = -14.6175140349926 -197000 ekin = 0.219209242156003 | erot = 0.572737138233763 | epot = -15.409460415384 | etot = -14.6175140349943 -198000 ekin = 0.216468062809104 | erot = 0.573064123808166 | epot = -15.4070462216152 | etot = -14.6175140349979 -199000 ekin = 0.214831137522652 | erot = 0.572444258403913 | epot = -15.4047894309289 | etot = -14.6175140350023 -200000 ekin = 0.214223573902254 | erot = 0.57086576066316 | epot = -15.4026033695722 | etot = -14.6175140350067 -201000 ekin = 0.214589119166907 | erot = 0.568292309386801 | epot = -15.4003954635645 | etot = -14.6175140350107 -202000 ekin = 0.215895325602457 | erot = 0.564664121433424 | epot = -15.3980734820503 | etot = -14.6175140350145 -203000 ekin = 0.218130347570136 | erot = 0.559900543318492 | epot = -15.395544925907 | etot = -14.6175140350184 -204000 ekin = 0.221292667473869 | erot = 0.553904074217835 | epot = -15.3927107767149 | etot = -14.6175140350232 -205000 ekin = 0.225376258610798 | erot = 0.546565915588112 | epot = -15.3894562092286 | etot = -14.6175140350297 -206000 ekin = 0.230354397529151 | erot = 0.537773288683187 | epot = -15.3856417212507 | etot = -14.6175140350384 -207000 ekin = 0.236165428414771 | erot = 0.527418806929786 | epot = -15.3810982703936 | etot = -14.617514035049 -208000 ekin = 0.242703261860427 | erot = 0.515412077175151 | epot = -15.3756293740966 | etot = -14.617514035061 -209000 ekin = 0.249814382550021 | erot = 0.501693407691568 | epot = -15.3690218253148 | etot = -14.6175140350732 -210000 ekin = 0.257301864855649 | erot = 0.486249049965564 | epot = -15.361064949905 | etot = -14.6175140350838 -211000 ekin = 0.264935635394273 | erot = 0.469126912720557 | epot = -15.3515765832057 | etot = -14.6175140350909 -212000 ekin = 0.272467183646406 | erot = 0.450451153648061 | epot = -15.3404323723872 | etot = -14.6175140350927 -213000 ekin = 0.279646306736793 | erot = 0.430433702677846 | epot = -15.3275940445023 | etot = -14.6175140350876 -214000 ekin = 0.286237611276688 | erot = 0.409381288017783 | epot = -15.3131329343691 | etot = -14.6175140350746 -215000 ekin = 0.292034643872632 | erot = 0.387696263734527 | epot = -15.2972449426606 | etot = -14.6175140350534 -216000 ekin = 0.296870258152624 | erot = 0.365870567411729 | epot = -15.2802548605889 | etot = -14.6175140350245 -217000 ekin = 0.300622666324868 | erot = 0.344472695102956 | epot = -15.2626093964168 | etot = -14.617514034989 -218000 ekin = 0.303217269541043 | erot = 0.324128407398458 | epot = -15.2448597118882 | etot = -14.6175140349487 -219000 ekin = 0.304624843911682 | erot = 0.305496496152239 | epot = -15.2276353749694 | etot = -14.6175140349055 -220000 ekin = 0.304856982073792 | erot = 0.289241221676068 | epot = -15.2116122386118 | etot = -14.6175140348619 -221000 ekin = 0.303959749544065 | erot = 0.276003133762455 | epot = -15.1974769181266 | etot = -14.61751403482 -222000 ekin = 0.302006434070655 | erot = 0.266369862265548 | epot = -15.1858903311184 | etot = -14.6175140347822 -223000 ekin = 0.299090105490396 | erot = 0.260848208954625 | epot = -15.1774523491954 | etot = -14.6175140347503 -224000 ekin = 0.29531650374511 | erot = 0.259838588557332 | epot = -15.1726691270288 | etot = -14.6175140347264 -225000 ekin = 0.290797600317434 | erot = 0.263612591735795 | epot = -15.1719242267649 | etot = -14.6175140347117 -226000 ekin = 0.285646103232653 | erot = 0.272294318080247 | epot = -15.1754544560203 | etot = -14.6175140347074 -227000 ekin = 0.279971018689074 | erot = 0.285846075011501 | epot = -15.1833311284151 | etot = -14.6175140347145 -228000 ekin = 0.273874374727583 | erot = 0.304059069119542 | epot = -15.1954474785804 | etot = -14.6175140347333 -229000 ekin = 0.267449174159942 | erot = 0.326549807965912 | epot = -15.2115130168895 | etot = -14.6175140347636 -230000 ekin = 0.260778614118952 | erot = 0.352763004039877 | epot = -15.2310556529637 | etot = -14.6175140348048 -231000 ekin = 0.253936564976955 | erot = 0.381981763344646 | epot = -15.2534323631772 | etot = -14.6175140348556 -232000 ekin = 0.24698923084228 | erot = 0.413345683736504 | epot = -15.2778489494931 | etot = -14.6175140349143 -233000 ekin = 0.239997814735683 | erot = 0.445877135783545 | epot = -15.3033889854978 | etot = -14.6175140349785 -234000 ekin = 0.233021891669698 | erot = 0.478515439398703 | epot = -15.3290513661138 | etot = -14.6175140350454 -235000 ekin = 0.226123071286244 | erot = 0.510157919201248 | epot = -15.3537950255994 | etot = -14.6175140351119 -236000 ekin = 0.219368436952614 | erot = 0.539706010633753 | epot = -15.3765884827609 | etot = -14.6175140351745 -237000 ekin = 0.212833212708479 | erot = 0.566113832023268 | epot = -15.3964610799618 | etot = -14.6175140352301 -238000 ekin = 0.206602165162757 | erot = 0.588436180449468 | epot = -15.412552380888 | etot = -14.6175140352757 -239000 ekin = 0.200769360307635 | erot = 0.605872583258753 | epot = -15.4241559788757 | etot = -14.6175140353093 -240000 ekin = 0.195436190928488 | erot = 0.617803458378408 | epot = -15.4307536846362 | etot = -14.6175140353293 -241000 ekin = 0.190707920284559 | erot = 0.623817360381655 | epot = -15.4320393160013 | etot = -14.6175140353351 -242000 ekin = 0.186689132523883 | erot = 0.623726737660644 | epot = -15.4279299055112 | etot = -14.6175140353267 -243000 ekin = 0.18347888087463 | erot = 0.61757185737741 | epot = -15.418564773557 | etot = -14.617514035305 -244000 ekin = 0.181166166759762 | erot = 0.60561292371356 | epot = -15.4042931257446 | etot = -14.6175140352713 -245000 ekin = 0.179826690515581 | erot = 0.588311983398978 | epot = -15.3856527091421 | etot = -14.6175140352276 -246000 ekin = 0.179521473344392 | erot = 0.566306329740652 | epot = -15.3633418382609 | etot = -14.6175140351758 -247000 ekin = 0.180297726608685 | erot = 0.54037552872489 | epot = -15.3381872904519 | etot = -14.6175140351184 -248000 ekin = 0.182192022180427 | erot = 0.511404282992934 | epot = -15.3111103402306 | etot = -14.6175140350572 -249000 ekin = 0.185235475058219 | erot = 0.480343275338998 | epot = -15.2830927853917 | etot = -14.6175140349945 -250000 ekin = 0.18946032457762 | erot = 0.448169956263045 | epot = -15.2551443157728 | etot = -14.6175140349321 -251000 ekin = 0.194907020011059 | erot = 0.415851007133659 | epot = -15.2282720620165 | etot = -14.6175140348718 -252000 ekin = 0.201630699422451 | erot = 0.384307951122869 | epot = -15.2034526853603 | etot = -14.617514034815 -253000 ekin = 0.209705815254746 | erot = 0.354387113740477 | epot = -15.1816069637584 | etot = -14.6175140347632 -254000 ekin = 0.219227629545986 | erot = 0.326834860919931 | epot = -15.1635765251836 | etot = -14.6175140347177 -255000 ekin = 0.230309407956005 | erot = 0.302278768995696 | epot = -15.1501022116313 | etot = -14.6175140346796 -256000 ekin = 0.243074422920893 | erot = 0.281215109558497 | epot = -15.1418035671295 | etot = -14.6175140346501 -257000 ekin = 0.257642364628865 | erot = 0.264002762945737 | epot = -15.139159162205 | etot = -14.6175140346304 -258000 ekin = 0.274110461102935 | erot = 0.250863404057276 | epot = -15.1424878997817 | etot = -14.6175140346215 -259000 ekin = 0.292530483428745 | erot = 0.241887528332562 | epot = -15.1519320463858 | etot = -14.6175140346245 -260000 ekin = 0.312883750214262 | erot = 0.237045600990929 | epot = -15.167443385845 | etot = -14.6175140346398 -261000 ekin = 0.335057071665646 | erot = 0.23620332462488 | epot = -15.1887744309582 | etot = -14.6175140346677 -262000 ekin = 0.358823075932977 | erot = 0.239139750883904 | epot = -15.2154768615246 | etot = -14.6175140347077 -263000 ekin = 0.383828346058697 | erot = 0.24556675356939 | epot = -15.2469091343868 | etot = -14.6175140347588 -264000 ekin = 0.409592161639846 | erot = 0.25514829095879 | epot = -15.2822544874178 | etot = -14.6175140348192 -265000 ekin = 0.435517425641053 | erot = 0.267517972446926 | epot = -15.3205494329745 | etot = -14.6175140348865 -266000 ekin = 0.460913759434934 | erot = 0.28229374222826 | epot = -15.3607215366211 | etot = -14.6175140349579 -267000 ekin = 0.485031075314244 | erot = 0.299088986461549 | epot = -15.4016340968062 | etot = -14.6175140350304 -268000 ekin = 0.507100517474285 | erot = 0.317519986657596 | epot = -15.4421345392328 | etot = -14.6175140351009 -269000 ekin = 0.526378761164296 | erot = 0.337210258004039 | epot = -15.4811030543346 | etot = -14.6175140351662 -270000 ekin = 0.542191399558024 | erot = 0.357792786171182 | epot = -15.5174982209533 | etot = -14.6175140352241 -271000 ekin = 0.55397150127625 | erot = 0.378911394713957 | epot = -15.5503969312626 | etot = -14.6175140352724 -272000 ekin = 0.561290243477908 | erot = 0.400222387434508 | epot = -15.579026666222 | etot = -14.6175140353095 -273000 ekin = 0.563877614618957 | erot = 0.421397250044594 | epot = -15.6027888999983 | etot = -14.6175140353347 -274000 ekin = 0.561632338448697 | erot = 0.442126671656052 | epot = -15.6212730454525 | etot = -14.6175140353478 -275000 ekin = 0.554621238225524 | erot = 0.462125606775959 | epot = -15.6342608803503 | etot = -14.6175140353488 -276000 ekin = 0.543069132888247 | erot = 0.481138682332307 | epot = -15.6417218505594 | etot = -14.6175140353389 -277000 ekin = 0.527340979966703 | erot = 0.498945052082944 | epot = -15.6438000673687 | etot = -14.617514035319 -278000 ekin = 0.507918337218215 | erot = 0.515361832412993 | epot = -15.6407942049222 | etot = -14.617514035291 -279000 ekin = 0.485372319602766 | erot = 0.53024547360125 | epot = -15.6331318284605 | etot = -14.6175140352565 -280000 ekin = 0.460335116507262 | erot = 0.543490744710295 | epot = -15.6213398964351 | etot = -14.6175140352175 -281000 ekin = 0.433471859961099 | erot = 0.555027349455695 | epot = -15.606013244593 | etot = -14.6175140351762 -282000 ekin = 0.405454262481042 | erot = 0.564814480005611 | epot = -15.5877827776215 | etot = -14.6175140351348 -283000 ekin = 0.376937038993841 | erot = 0.572833827991569 | epot = -15.56728490208 | etot = -14.6175140350946 -284000 ekin = 0.348537747962758 | erot = 0.579081711929156 | epot = -15.5451334949486 | etot = -14.6175140350567 -285000 ekin = 0.320820372083395 | erot = 0.583561068644996 | epot = -15.5218954757513 | etot = -14.6175140350229 -286000 ekin = 0.294282726921591 | erot = 0.586274110944376 | epot = -15.49807087286 | etot = -14.617514034994 -287000 ekin = 0.269347634013421 | erot = 0.58721647590847 | epot = -15.4740781448926 | etot = -14.6175140349707 -288000 ekin = 0.246357704467551 | erot = 0.586373659771232 | epot = -15.450245399192 | etot = -14.6175140349532 -289000 ekin = 0.22557352214567 | erot = 0.583720426230562 | epot = -15.4268079833179 | etot = -14.6175140349417 -290000 ekin = 0.207174962818393 | erot = 0.57922365744791 | epot = -15.4039126552014 | etot = -14.6175140349351 -291000 ekin = 0.191265313940187 | erot = 0.572848780862473 | epot = -15.3816281297352 | etot = -14.6175140349326 -292000 ekin = 0.177877757396419 | erot = 0.564569470031942 | epot = -15.3599612623613 | etot = -14.617514034933 -293000 ekin = 0.166983649288418 | erot = 0.554379837681261 | epot = -15.3388775219044 | etot = -14.6175140349348 -294000 ekin = 0.158501898150678 | erot = 0.542307895558042 | epot = -15.3183238286452 | etot = -14.6175140349364 -295000 ekin = 0.152308641379645 | erot = 0.528428741575596 | epot = -15.298251417892 | etot = -14.6175140349367 -296000 ekin = 0.148246390134139 | erot = 0.512875830575803 | epot = -15.2786362556445 | etot = -14.6175140349346 -297000 ekin = 0.146131889948737 | erot = 0.495848833634457 | epot = -15.2594947585125 | etot = -14.6175140349293 -298000 ekin = 0.145762142540829 | erot = 0.477616979344766 | epot = -15.2408931568064 | etot = -14.6175140349208 -299000 ekin = 0.146918339842591 | erot = 0.458517327975552 | epot = -15.2229497027275 | etot = -14.6175140349094 -300000 ekin = 0.149367830717969 | erot = 0.438948042713275 | epot = -15.205829908327 | etot = -14.6175140348958 -301000 ekin = 0.152864610233931 | erot = 0.419357266834875 | epot = -15.1897359119496 | etot = -14.6175140348808 -302000 ekin = 0.157149122640062 | erot = 0.400228590599294 | epot = -15.1748917481051 | etot = -14.6175140348658 -303000 ekin = 0.16194834771892 | erot = 0.382064246008704 | epot = -15.1615266285792 | etot = -14.6175140348516 -304000 ekin = 0.166977167327322 | erot = 0.365367110080369 | epot = -15.1498583122469 | etot = -14.6175140348392 -305000 ekin = 0.171941885875759 | erot = 0.350622387002877 | epot = -15.1400783077083 | etot = -14.6175140348297 -306000 ekin = 0.176546522696758 | erot = 0.338279561365245 | epot = -15.1323401188853 | etot = -14.6175140348233 -307000 ekin = 0.180502080572099 | erot = 0.328734935092634 | epot = -15.1267510504853 | etot = -14.6175140348206 -308000 ekin = 0.183539117579173 | erot = 0.32231506851894 | epot = -15.1233682209196 | etot = -14.6175140348214 -309000 ekin = 0.185422589168761 | erot = 0.31926113518105 | epot = -15.1221977591756 | etot = -14.6175140348258 -310000 ekin = 0.18596838252546 | erot = 0.319714556778101 | epot = -15.1231969741369 | etot = -14.6175140348333 -311000 ekin = 0.185060444471766 | erot = 0.323704474533048 | epot = -15.1262789538485 | etot = -14.6175140348436 -312000 ekin = 0.18266705569995 | erot = 0.331137883754578 | epot = -15.1313189743107 | etot = -14.6175140348562 -313000 ekin = 0.178854671448202 | erot = 0.341793554574001 | epot = -15.1381622608926 | etot = -14.6175140348704 -314000 ekin = 0.173797674113419 | erot = 0.355321045101389 | epot = -15.1466327541005 | etot = -14.6175140348857 -315000 ekin = 0.167782440686126 | erot = 0.371246117949507 | epot = -15.1565425935371 | etot = -14.6175140349014 -316000 ekin = 0.161204347699483 | erot = 0.388983636697569 | epot = -15.1677020193138 | etot = -14.6175140349167 -317000 ekin = 0.154556738723145 | erot = 0.407858516720337 | epot = -15.1799292903744 | etot = -14.6175140349309 -318000 ekin = 0.148411457828143 | erot = 0.427134549770667 | epot = -15.1930600425422 | etot = -14.6175140349434 -319000 ekin = 0.143391260343367 | erot = 0.446049980955804 | epot = -15.2069552762529 | etot = -14.6175140349537 -320000 ekin = 0.140135163879429 | erot = 0.463857713006082 | epot = -15.2215069118471 | etot = -14.6175140349616 -321000 ekin = 0.139258496830789 | erot = 0.479867117343116 | epot = -15.2366396491412 | etot = -14.6175140349673 -322000 ekin = 0.141309963686665 | erot = 0.493483840953484 | epot = -15.2523078396112 | etot = -14.6175140349711 -323000 ekin = 0.146728465401823 | erot = 0.504243890594755 | epot = -15.2684863909706 | etot = -14.6175140349741 -324000 ekin = 0.155802740978128 | erot = 0.511838753068286 | epot = -15.285155529024 | etot = -14.6175140349776 -325000 ekin = 0.168637192339279 | erot = 0.516129344219886 | epot = -15.3022805715426 | etot = -14.6175140349834 -326000 ekin = 0.185127492740314 | erot = 0.517147991937071 | epot = -15.31978951967 | etot = -14.6175140349926 -327000 ekin = 0.204949583924698 | erot = 0.515089155112464 | epot = -15.3375527740434 | etot = -14.6175140350062 -328000 ekin = 0.227565145375698 | erot = 0.510290835145397 | epot = -15.3553700155455 | etot = -14.6175140350244 -329000 ekin = 0.252245305620947 | erot = 0.503209396461946 | epot = -15.3729687371292 | etot = -14.6175140350463 -330000 ekin = 0.278112223737838 | erot = 0.494390678508285 | epot = -15.3900169373164 | etot = -14.6175140350703 -331000 ekin = 0.304195517643728 | erot = 0.484439927615862 | epot = -15.4061494803532 | etot = -14.6175140350936 -332000 ekin = 0.329497983391289 | erot = 0.473992405220338 | epot = -15.4210044237253 | etot = -14.6175140351137 -333000 ekin = 0.353063353197021 | erot = 0.463685785197061 | epot = -15.4342631735221 | etot = -14.617514035128 -334000 ekin = 0.374038491014966 | erot = 0.454134842084351 | epot = -15.4456873682339 | etot = -14.6175140351346 -335000 ekin = 0.391723520498624 | erot = 0.44590856262641 | epot = -15.4551461182577 | etot = -14.6175140351327 -336000 ekin = 0.405605581596876 | erot = 0.439509690041266 | epot = -15.4626293067607 | etot = -14.6175140351225 -337000 ekin = 0.415374601836511 | erot = 0.435356764652945 | epot = -15.4682454015947 | etot = -14.6175140351053 -338000 ekin = 0.420921997008494 | erot = 0.4337688621957 | epot = -15.4722048942871 | etot = -14.6175140350829 -339000 ekin = 0.422325110445994 | erot = 0.434953376212245 | epot = -15.4747925217162 | etot = -14.6175140350579 -340000 ekin = 0.419821259879065 | erot = 0.438997304560045 | epot = -15.4763325994719 | etot = -14.6175140350328 -341000 ekin = 0.413775534579932 | erot = 0.445862573585468 | epot = -15.4771521431752 | etot = -14.6175140350098 -342000 ekin = 0.404646174019828 | erot = 0.455385967573506 | epot = -15.4775461765844 | etot = -14.617514034991 -343000 ekin = 0.392950705832007 | erot = 0.467284215126369 | epot = -15.4777489559361 | etot = -14.6175140349777 -344000 ekin = 0.379235231728315 | erot = 0.481164689425287 | epot = -15.4779139561242 | etot = -14.6175140349706 -345000 ekin = 0.364048459932831 | erot = 0.49654196729344 | epot = -15.4781044621959 | etot = -14.6175140349696 -346000 ekin = 0.347921358320248 | erot = 0.512860132814242 | epot = -15.4782955261082 | etot = -14.6175140349738 -347000 ekin = 0.331352665808313 | erot = 0.529520204052381 | epot = -15.4783869048424 | etot = -14.6175140349817 -348000 ekin = 0.314799955037007 | erot = 0.545911447468509 | epot = -15.478225437497 | etot = -14.6175140349915 -349000 ekin = 0.298675493175969 | erot = 0.561444708833552 | epot = -15.4776342370106 | etot = -14.6175140350011 -350000 ekin = 0.28334581552179 | erot = 0.575585348315622 | epot = -15.4764451988457 | etot = -14.6175140350083 -351000 ekin = 0.269133730328657 | erot = 0.587883045338955 | epot = -15.474530810679 | etot = -14.6175140350114 -352000 ekin = 0.256321431306528 | erot = 0.597995738138102 | epot = -15.4718312044538 | etot = -14.6175140350092 -353000 ekin = 0.245153509655857 | erot = 0.605705335206491 | epot = -15.4683728798634 | etot = -14.617514035001 -354000 ekin = 0.235838910987786 | erot = 0.610923562934953 | epot = -15.4642765089099 | etot = -14.6175140349872 -355000 ekin = 0.228551231301984 | erot = 0.613687305426088 | epot = -15.4597525716969 | etot = -14.6175140349688 -356000 ekin = 0.223427131308619 | erot = 0.61414390282533 | epot = -15.4550850690815 | etot = -14.6175140349475 -357000 ekin = 0.220563006919496 | erot = 0.612527933402533 | epot = -15.4506049752473 | etot = -14.6175140349253 -358000 ekin = 0.220010333199303 | erot = 0.609131855544879 | epot = -15.4466562236489 | etot = -14.6175140349047 -359000 ekin = 0.221770268741646 | erot = 0.604273418958276 | epot = -15.443557722588 | etot = -14.6175140348881 -360000 ekin = 0.225788163654918 | erot = 0.598262925571842 | epot = -15.4415651241044 | etot = -14.6175140348777 -361000 ekin = 0.231948578438913 | erot = 0.59137325198523 | epot = -15.4408358652996 | etot = -14.6175140348754 -362000 ekin = 0.240071331019464 | erot = 0.583815109039738 | epot = -15.4414004749418 | etot = -14.6175140348826 -363000 ekin = 0.249908988059078 | erot = 0.575719406612622 | epot = -15.4431424295716 | etot = -14.6175140348999 -364000 ekin = 0.261146140583132 | erot = 0.56712790648618 | epot = -15.4457880819966 | etot = -14.6175140349273 -365000 ekin = 0.273400773646818 | erot = 0.557992653604894 | epot = -15.4489074622159 | etot = -14.6175140349642 -366000 ekin = 0.286228056504663 | erot = 0.548184015757871 | epot = -15.4519261072718 | etot = -14.6175140350093 -367000 ekin = 0.299126926926786 | erot = 0.537506547610907 | epot = -15.4541475095983 | etot = -14.6175140350606 -368000 ekin = 0.311549892639084 | erot = 0.525721330951755 | epot = -15.4547852587065 | etot = -14.6175140351156 -369000 ekin = 0.322916493342769 | erot = 0.512572942753926 | epot = -15.4530034712682 | etot = -14.6175140351715 -370000 ekin = 0.332630833324557 | erot = 0.497818805481132 | epot = -15.4479636740308 | etot = -14.6175140352251 -371000 ekin = 0.340103492446634 | erot = 0.481258447415918 | epot = -15.4388759751356 | etot = -14.6175140352731 -372000 ekin = 0.344777943664193 | erot = 0.462760223983496 | epot = -15.4250522029596 | etot = -14.6175140353119 -373000 ekin = 0.346161332162081 | erot = 0.442283380417406 | epot = -15.405958747918 | etot = -14.6175140353385 -374000 ekin = 0.343859062980667 | erot = 0.419893962766177 | epot = -15.3812670610967 | etot = -14.6175140353498 -375000 ekin = 0.337612023151491 | erot = 0.395773904235502 | epot = -15.35089996273 | etot = -14.617514035343 -376000 ekin = 0.327334336193659 | erot = 0.370223433835828 | epot = -15.3150718053453 | etot = -14.6175140353159 -377000 ekin = 0.313148263712968 | erot = 0.3436575453366 | epot = -15.2743198443167 | etot = -14.6175140352671 -378000 ekin = 0.295411338277735 | erot = 0.316597454537734 | epot = -15.2295228280119 | etot = -14.6175140351964 -379000 ekin = 0.274729408510529 | erot = 0.289657740939432 | epot = -15.1819011845551 | etot = -14.6175140351051 -380000 ekin = 0.251948675267414 | erot = 0.263529414055011 | epot = -15.1329921243187 | etot = -14.6175140349963 -381000 ekin = 0.228120837035203 | erot = 0.238958749468097 | epot = -15.0845936213794 | etot = -14.6175140348761 -382000 ekin = 0.204438854506746 | erot = 0.216721270519329 | epot = -15.0386741597779 | etot = -14.6175140347518 -383000 ekin = 0.182146263755385 | erot = 0.19759188098445 | epot = -14.9972521793722 | etot = -14.6175140346323 -384000 ekin = 0.162429780679522 | erot = 0.182311896924387 | epot = -14.9622557121308 | etot = -14.6175140345269 -385000 ekin = 0.146310622123822 | erot = 0.171555128911536 | epot = -14.9353797854792 | etot = -14.6175140344439 -386000 ekin = 0.134552389652403 | erot = 0.165895597224741 | epot = -14.9179620212657 | etot = -14.6175140343886 -387000 ekin = 0.127600986328395 | erot = 0.165779213534325 | epot = -14.9108942342266 | etot = -14.6175140343639 -388000 ekin = 0.125565151523028 | erot = 0.171500950984996 | epot = -14.9145801368772 | etot = -14.6175140343691 -389000 ekin = 0.128237001096973 | erot = 0.183188026636525 | epot = -14.9289390621349 | etot = -14.6175140344014 -390000 ekin = 0.135143637923168 | erot = 0.200788930663413 | epot = -14.9534466030433 | etot = -14.6175140344567 -391000 ekin = 0.145616156499953 | erot = 0.224068074688611 | epot = -14.9871982657191 | etot = -14.6175140345306 -392000 ekin = 0.158862235246809 | erot = 0.252606362171908 | epot = -15.0289826320371 | etot = -14.6175140346184 -393000 ekin = 0.174032087603698 | erot = 0.285808726839658 | epot = -15.0773548491589 | etot = -14.6175140347155 -394000 ekin = 0.190272707003915 | erot = 0.322920107512839 | epot = -15.1307068493349 | etot = -14.6175140348181 -395000 ekin = 0.206769905102427 | erot = 0.363051013228117 | epot = -15.1873349532527 | etot = -14.6175140349221 -396000 ekin = 0.222780272470673 | erot = 0.405212687947374 | epot = -15.2455069954414 | etot = -14.6175140350234 -397000 ekin = 0.23765569871957 | erot = 0.448360183482314 | epot = -15.3035299173199 | etot = -14.6175140351181 -398000 ekin = 0.250862154070767 | erot = 0.491439914329226 | epot = -15.3598161036022 | etot = -14.6175140352022 -399000 ekin = 0.261993055954332 | erot = 0.533437059170117 | epot = -15.4129441503972 | etot = -14.6175140352727 -400000 ekin = 0.270776550507805 | erot = 0.573417887949047 | epot = -15.4617084737844 | etot = -14.6175140353276 -401000 ekin = 0.277075831016468 | erot = 0.610562842823497 | epot = -15.505152709206 | etot = -14.6175140353661 -402000 ekin = 0.280882158892238 | erot = 0.644187798759039 | epot = -15.5425839930397 | etot = -14.6175140353884 -403000 ekin = 0.282301228579434 | erot = 0.67375296864169 | epot = -15.5735682326173 | etot = -14.6175140353962 -404000 ekin = 0.281534519812515 | erot = 0.698860907481897 | epot = -15.5979094626858 | etot = -14.6175140353913 -405000 ekin = 0.278857975737129 | erot = 0.719246574878127 | epot = -15.6156185859915 | etot = -14.6175140353763 -406000 ekin = 0.274600555759476 | erot = 0.734763157396773 | epot = -15.6268777485094 | etot = -14.6175140353531 -407000 ekin = 0.269124923358509 | erot = 0.745367259285043 | epot = -15.6320062179672 | etot = -14.6175140353237 -408000 ekin = 0.26281185316572 | erot = 0.751106276665205 | epot = -15.63143216512 | etot = -14.6175140352891 -409000 ekin = 0.256049112192118 | erot = 0.752109968276165 | epot = -15.6256731157185 | etot = -14.6175140352503 -410000 ekin = 0.249224269809733 | erot = 0.748584332259637 | epot = -15.6153226372768 | etot = -14.6175140352074 -411000 ekin = 0.242720888553438 | erot = 0.740809103918405 | epot = -15.6010440276326 | etot = -14.6175140351607 -412000 ekin = 0.236916379506096 | erot = 0.729136085380813 | epot = -15.5835664999974 | etot = -14.6175140351105 -413000 ekin = 0.232179735243654 | erot = 0.713985498456962 | epot = -15.5636792687578 | etot = -14.6175140350572 -414000 ekin = 0.228867632642245 | erot = 0.695838652585844 | epot = -15.5422203202303 | etot = -14.6175140350022 -415000 ekin = 0.227317772307857 | erot = 0.67522569539618 | epot = -15.520057502651 | etot = -14.6175140349469 -416000 ekin = 0.227838940777609 | erot = 0.652708261105125 | epot = -15.4980612367764 | etot = -14.6175140348937 -417000 ekin = 0.230697970866892 | erot = 0.628857925336008 | epot = -15.477069931048 | etot = -14.6175140348451 -418000 ekin = 0.236104416120682 | erot = 0.604232291329717 | epot = -15.4578507422538 | etot = -14.6175140348034 -419000 ekin = 0.244194252200402 | erot = 0.579351108945084 | epot = -15.4410593959167 | etot = -14.6175140347712 -420000 ekin = 0.255014214168465 | erot = 0.554674986841137 | epot = -15.4272032357599 | etot = -14.6175140347503 -421000 ekin = 0.268508458340296 | erot = 0.530589008736319 | epot = -15.4166115018185 | etot = -14.6175140347419 -422000 ekin = 0.284509119560497 | erot = 0.507392982380563 | epot = -15.4094161366875 | etot = -14.6175140347464 -423000 ekin = 0.302732060426935 | erot = 0.485299248118974 | epot = -15.4055453433094 | etot = -14.6175140347635 -424000 ekin = 0.322778728051397 | erot = 0.464438075670481 | epot = -15.4047308385137 | etot = -14.6175140347918 -425000 ekin = 0.344144594922636 | erot = 0.444869796712133 | epot = -15.4065284264641 | etot = -14.6175140348294 -426000 ekin = 0.366234204300036 | erot = 0.42660205298371 | epot = -15.4103502921573 | etot = -14.6175140348736 -427000 ekin = 0.388382398339813 | erot = 0.409609962240046 | epot = -15.4155063955013 | etot = -14.6175140349215 -428000 ekin = 0.409880900047521 | erot = 0.393856678091914 | epot = -15.4212516131094 | etot = -14.61751403497 -429000 ekin = 0.430009061106474 | erot = 0.379311788381608 | epot = -15.4268348845041 | etot = -14.617514035016 -430000 ekin = 0.448067283636569 | erot = 0.365965282400515 | epot = -15.4315466010941 | etot = -14.617514035057 -431000 ekin = 0.463411378723581 | erot = 0.353835411175173 | epot = -15.4347608249895 | etot = -14.6175140350908 -432000 ekin = 0.475485941535261 | erot = 0.342969616703679 | epot = -15.4359695933546 | etot = -14.6175140351157 -433000 ekin = 0.483854704021325 | erot = 0.333438714396286 | epot = -15.4348074535484 | etot = -14.6175140351308 -434000 ekin = 0.488225698519512 | erot = 0.325325491782385 | epot = -15.4310652254377 | etot = -14.6175140351358 -435000 ekin = 0.48846961521867 | erot = 0.318709988965961 | epot = -15.4246936393158 | etot = -14.6175140351311 -436000 ekin = 0.484629100798387 | erot = 0.313653867974887 | epot = -15.4157970038909 | etot = -14.6175140351177 -437000 ekin = 0.476917712285183 | erot = 0.310186654191005 | epot = -15.4046184015729 | etot = -14.6175140350967 -438000 ekin = 0.465707830236418 | erot = 0.308296241623084 | epot = -15.3915181069294 | etot = -14.6175140350699 -439000 ekin = 0.451507536801451 | erot = 0.307925153770687 | epot = -15.3769467256113 | etot = -14.6175140350392 -440000 ekin = 0.43492765901413 | erot = 0.308973010492867 | epot = -15.3614147045135 | etot = -14.6175140350065 -441000 ekin = 0.41664165734993 | erot = 0.311304747383586 | epot = -15.3454604397074 | etot = -14.6175140349739 -442000 ekin = 0.397341542601565 | erot = 0.314762618736299 | epot = -15.3296181962812 | etot = -14.6175140349433 -443000 ekin = 0.377694362715541 | erot = 0.319179725729324 | epot = -15.314388123361 | etot = -14.6175140349161 -444000 ekin = 0.358304425136815 | erot = 0.324393298190027 | epot = -15.3002117582203 | etot = -14.6175140348934 -445000 ekin = 0.339684383335157 | erot = 0.330254911559458 | epot = -15.2874533297707 | etot = -14.6175140348761 -446000 ekin = 0.322237701351825 | erot = 0.336636009507997 | epot = -15.2763877457241 | etot = -14.6175140348643 -447000 ekin = 0.306253086583715 | erot = 0.343428242757654 | epot = -15.2671953641993 | etot = -14.6175140348579 -448000 ekin = 0.291909091343981 | erot = 0.350538602019956 | epot = -15.2599617282208 | etot = -14.6175140348568 -449000 ekin = 0.279285717664383 | erot = 0.357880263087869 | epot = -15.254680015613 | etot = -14.6175140348608 -450000 ekin = 0.268379332693761 | erot = 0.365360767815961 | epot = -15.2512541353793 | etot = -14.6175140348696 -451000 ekin = 0.259117719163038 | erot = 0.372869677558774 | epot = -15.2495014316051 | etot = -14.6175140348833 -452000 ekin = 0.251373384973841 | erot = 0.380268095669017 | epot = -15.2491555155445 | etot = -14.6175140349017 -453000 ekin = 0.244974824127976 | erot = 0.387382402362654 | epot = -15.2498712614149 | etot = -14.6175140349243 -454000 ekin = 0.239716691076602 | erot = 0.394004131859282 | epot = -15.251234857886 | etot = -14.6175140349502 -455000 ekin = 0.235370413814525 | erot = 0.399897145639886 | epot = -15.252781594432 | etot = -14.6175140349776 -456000 ekin = 0.231696513790873 | erot = 0.404812188422494 | epot = -15.254022737218 | etot = -14.6175140350046 -457000 ekin = 0.22845901443235 | erot = 0.408507709512941 | epot = -15.2544807589739 | etot = -14.6175140350286 -458000 ekin = 0.225441196082655 | erot = 0.410774705621955 | epot = -15.2537299367515 | etot = -14.6175140350469 -459000 ekin = 0.222461018940778 | erot = 0.411462514810065 | epot = -15.251437568808 | etot = -14.6175140350572 -460000 ekin = 0.219384094438711 | erot = 0.410502136527464 | epot = -15.2474002660241 | etot = -14.6175140350579 -461000 ekin = 0.216132245240217 | erot = 0.407923844131223 | epot = -15.2415701244196 | etot = -14.6175140350481 -462000 ekin = 0.212686361973379 | erot = 0.403866554422698 | epot = -15.2340669514243 | etot = -14.6175140350282 -463000 ekin = 0.20908321848285 | erot = 0.398577486489113 | epot = -15.2251747399712 | etot = -14.6175140349992 -464000 ekin = 0.205406888263726 | erot = 0.392401883856584 | epot = -15.2153228070836 | etot = -14.6175140349633 -465000 ekin = 0.201776197881064 | erot = 0.385763783461888 | epot = -15.205054016266 | etot = -14.617514034923 -466000 ekin = 0.198330130961176 | erot = 0.379139817336958 | epot = -15.1949839831793 | etot = -14.6175140348812 -467000 ekin = 0.195213224017119 | erot = 0.373028711257446 | epot = -15.1857559701151 | etot = -14.6175140348405 -468000 ekin = 0.192562810062153 | erot = 0.367919448414883 | epot = -15.1779962932808 | etot = -14.6175140348038 -469000 ekin = 0.190499545154762 | erot = 0.364261004085585 | epot = -15.1722745840131 | etot = -14.6175140347728 -470000 ekin = 0.189122086032732 | erot = 0.362436180586967 | epot = -15.1690723013685 | etot = -14.6175140347488 -471000 ekin = 0.188506156938858 | erot = 0.362741456207262 | epot = -15.1687616478786 | etot = -14.6175140347325 -472000 ekin = 0.188707621222383 | erot = 0.365373993438327 | epot = -15.1715956493846 | etot = -14.6175140347239 -473000 ekin = 0.189768618622269 | erot = 0.370426120543873 | epot = -15.1777087738884 | etot = -14.6175140347222 -474000 ekin = 0.191725397341757 | erot = 0.377886798112627 | epot = -15.1871262301808 | etot = -14.6175140347264 -475000 ekin = 0.194616213071354 | erot = 0.387648901412458 | epot = -15.1997791492193 | etot = -14.6175140347355 -476000 ekin = 0.198487636161311 | erot = 0.39952067815555 | epot = -15.2155223490652 | etot = -14.6175140347483 -477000 ekin = 0.203397790430554 | erot = 0.413239540254437 | epot = -15.2341513654491 | etot = -14.6175140347641 -478000 ekin = 0.209415519783972 | erot = 0.42848646692651 | epot = -15.2554160214928 | etot = -14.6175140347823 -479000 ekin = 0.216615156595466 | erot = 0.444899686771501 | epot = -15.2790288781697 | etot = -14.6175140348028 -480000 ekin = 0.225067223158473 | erot = 0.462086880017466 | epot = -15.3046681380015 | etot = -14.6175140348255 -481000 ekin = 0.234826185148504 | erot = 0.479635803738671 | epot = -15.3319760237382 | etot = -14.617514034851 -482000 ekin = 0.24591693935591 | erot = 0.497123799837159 | epot = -15.3605547740724 | etot = -14.6175140348793 -483000 ekin = 0.258322039581452 | erot = 0.514126984880453 | epot = -15.3899630593723 | etot = -14.6175140349104 -484000 ekin = 0.27197166705544 | erot = 0.530229960568061 | epot = -15.4197156625675 | etot = -14.617514034944 -485000 ekin = 0.28673803081022 | erot = 0.545036619609118 | epot = -15.4492886853988 | etot = -14.6175140349795 -486000 ekin = 0.302435294442587 | erot = 0.558182125190107 | epot = -15.4781314546481 | etot = -14.6175140350154 -487000 ekin = 0.318825369858622 | erot = 0.569345540302361 | epot = -15.5056849452114 | etot = -14.6175140350504 -488000 ekin = 0.335629120856587 | erot = 0.578262027782387 | epot = -15.5314051837218 | etot = -14.6175140350828 -489000 ekin = 0.352541803825709 | erot = 0.584733173542209 | epot = -15.5547890124787 | etot = -14.6175140351108 -490000 ekin = 0.369251041133789 | erot = 0.588633902376135 | epot = -15.5753989786432 | etot = -14.6175140351333 -491000 ekin = 0.385455339944 | erot = 0.589914693970006 | epot = -15.5928840690632 | etot = -14.6175140351492 -492000 ekin = 0.400881156478982 | erot = 0.588598334680707 | epot = -15.6069935263179 | etot = -14.6175140351582 -493000 ekin = 0.415296746377544 | erot = 0.584771169137607 | epot = -15.6175819506758 | etot = -14.6175140351607 -494000 ekin = 0.428521503102922 | erot = 0.578569614095767 | epot = -15.6246051523561 | etot = -14.6175140351574 -495000 ekin = 0.440430011858761 | erot = 0.570163426568541 | epot = -15.6281074735769 | etot = -14.6175140351496 -496000 ekin = 0.450950706316723 | erot = 0.559737766477561 | epot = -15.628202507933 | etot = -14.6175140351387 -497000 ekin = 0.460059581798179 | erot = 0.547476355485722 | epot = -15.6250499724103 | etot = -14.6175140351264 -498000 ekin = 0.467769906492305 | erot = 0.533547985555255 | epot = -15.6188319271617 | etot = -14.6175140351141 -499000 ekin = 0.474119221073068 | erot = 0.518098277332677 | epot = -15.6097315335085 | etot = -14.6175140351028 -500000 ekin = 0.479155106635165 | erot = 0.50124797893749 | epot = -15.5979171206657 | etot = -14.617514035093 -501000 ekin = 0.482921233338954 | erot = 0.483098304082639 | epot = -15.5835335725064 | etot = -14.6175140350848 -502000 ekin = 0.485445093649074 | erot = 0.463742920559534 | epot = -15.5667020492864 | etot = -14.6175140350778 -503000 ekin = 0.486728599209635 | erot = 0.443285305605599 | epot = -15.5475279398862 | etot = -14.617514035071 -504000 ekin = 0.486742408087914 | erot = 0.42185937463177 | epot = -15.5261158177829 | etot = -14.6175140350632 -505000 ekin = 0.485424480827684 | erot = 0.399650657768078 | epot = -15.5025891736488 | etot = -14.6175140350531 -506000 ekin = 0.482682973411861 | erot = 0.376914939267211 | epot = -15.4771119477183 | etot = -14.6175140350393 -507000 ekin = 0.478403198154604 | erot = 0.353991273961022 | epot = -15.4499085071364 | etot = -14.6175140350208 -508000 ekin = 0.472458052935435 | erot = 0.33130671013391 | epot = -15.4212787980667 | etot = -14.6175140349973 -509000 ekin = 0.464721062855385 | erot = 0.309370883447746 | epot = -15.3916059812719 | etot = -14.6175140349688 -510000 ekin = 0.455081004104092 | erot = 0.288759823578743 | epot = -15.3613548626187 | etot = -14.6175140349359 -511000 ekin = 0.443456979180403 | erot = 0.270089690707412 | epot = -15.3310607047875 | etot = -14.6175140348997 -512000 ekin = 0.429812848219576 | erot = 0.253982534898693 | epot = -15.3013094179802 | etot = -14.617514034862 -513000 ekin = 0.414169942618991 | erot = 0.241027258547331 | epot = -15.2727112359909 | etot = -14.6175140348246 -514000 ekin = 0.396617122319463 | erot = 0.231739657368321 | epot = -15.2458708144771 | etot = -14.6175140347893 -515000 ekin = 0.377317407138792 | erot = 0.2265255487572 | epot = -15.221356990654 | etot = -14.617514034758 -516000 ekin = 0.356510629533619 | erot = 0.225650587239691 | epot = -15.1996752515051 | etot = -14.6175140347318 -517000 ekin = 0.334511811731562 | erot = 0.229219509886498 | epot = -15.18124535633 | etot = -14.6175140347119 -518000 ekin = 0.311705249160027 | erot = 0.237166415926756 | epot = -15.1663856997855 | etot = -14.6175140346987 -519000 ekin = 0.288534562405514 | erot = 0.24925645619383 | epot = -15.1553050532917 | etot = -14.6175140346924 -520000 ekin = 0.265489234982409 | erot = 0.265098165451265 | epot = -15.1481014351262 | etot = -14.6175140346926 -521000 ekin = 0.243088358087734 | erot = 0.28416474516013 | epot = -15.1447671379465 | etot = -14.6175140346986 -522000 ekin = 0.221862437060796 | erot = 0.305821970140485 | epot = -15.1451984419112 | etot = -14.6175140347099 -523000 ekin = 0.202334169776219 | erot = 0.329360070797331 | epot = -15.1492082752991 | etot = -14.6175140347255 -524000 ekin = 0.184999091076192 | erot = 0.354026911471077 | epot = -15.1565400372919 | etot = -14.6175140347446 -525000 ekin = 0.170306912739357 | erot = 0.379059948771681 | epot = -15.1668808962775 | etot = -14.6175140347665 -526000 ekin = 0.158644243148446 | erot = 0.403715126925617 | epot = -15.1798734048646 | etot = -14.6175140347905 -527000 ekin = 0.150319367666608 | erot = 0.42729102581269 | epot = -15.1951244282959 | etot = -14.6175140348166 -528000 ekin = 0.145549592055317 | erot = 0.449147424933789 | epot = -15.2122110518333 | etot = -14.6175140348442 -529000 ekin = 0.144451603984813 | erot = 0.468718121850924 | epot = -15.2306837607091 | etot = -14.6175140348734 -530000 ekin = 0.147035267138347 | erot = 0.485518371011576 | epot = -15.2500676730542 | etot = -14.6175140349043 -531000 ekin = 0.153201203684288 | erot = 0.49914783549727 | epot = -15.2698630741182 | etot = -14.6175140349366 -532000 ekin = 0.162742448479711 | erot = 0.509290301682675 | epot = -15.2895467851327 | etot = -14.6175140349703 -533000 ekin = 0.17535035488191 | erot = 0.515711587206687 | epot = -15.3085759770934 | etot = -14.6175140350048 -534000 ekin = 0.190624856013511 | erot = 0.518257146630579 | epot = -15.3263960376834 | etot = -14.6175140350393 -535000 ekin = 0.208088493536815 | erot = 0.516850140104718 | epot = -15.3424526687142 | etot = -14.6175140350727 -536000 ekin = 0.227204325842678 | erot = 0.511491240065689 | epot = -15.3562096010119 | etot = -14.6175140351036 -537000 ekin = 0.247396768812971 | erot = 0.502260311074144 | epot = -15.3671711150173 | etot = -14.6175140351302 -538000 ekin = 0.268074342413378 | erot = 0.489319600961445 | epot = -15.3749079785256 | etot = -14.6175140351508 -539000 ekin = 0.288653182933434 | erot = 0.472917679672164 | epot = -15.3790848977693 | etot = -14.6175140351637 -540000 ekin = 0.308579985825766 | erot = 0.453392904739558 | epot = -15.3794869257329 | etot = -14.6175140351676 -541000 ekin = 0.327353008191228 | erot = 0.431174973010935 | epot = -15.3760420163632 | etot = -14.6175140351611 -542000 ekin = 0.344539853506947 | erot = 0.406783142888998 | epot = -15.3688370315398 | etot = -14.6175140351439 -543000 ekin = 0.359790986513975 | erot = 0.380819988063775 | epot = -15.3581250096939 | etot = -14.6175140351162 -544000 ekin = 0.372848263090832 | erot = 0.35396003067243 | epot = -15.344322328842 | etot = -14.6175140350787 -545000 ekin = 0.383548167009797 | erot = 0.32693321248176 | epot = -15.3279954145248 | etot = -14.6175140350332 -546000 ekin = 0.39181986738573 | erot = 0.300503784237963 | epot = -15.3098376866052 | etot = -14.6175140349816 -547000 ekin = 0.397678590182378 | erot = 0.27544571388707 | epot = -15.2906383389957 | etot = -14.6175140349263 -548000 ekin = 0.401215088504814 | erot = 0.25251605036599 | epot = -15.2712451737407 | etot = -14.6175140348699 -549000 ekin = 0.402582175512773 | erot = 0.232427794767611 | epot = -15.2525240050959 | etot = -14.6175140348155 -550000 ekin = 0.401979352687952 | erot = 0.21582374083298 | epot = -15.2353171282862 | etot = -14.6175140347652 -551000 ekin = 0.399636550193979 | erot = 0.203252510909713 | epot = -15.220403095825 | etot = -14.6175140347213 -552000 ekin = 0.395797934840878 | erot = 0.195147714573752 | epot = -15.2084596841006 | etot = -14.617514034686 -553000 ekin = 0.390706676476181 | erot = 0.191810879117309 | epot = -15.2000315902546 | etot = -14.6175140346611 -554000 ekin = 0.384591526958083 | erot = 0.193398609454344 | epot = -15.1955041710601 | etot = -14.6175140346477 -555000 ekin = 0.377656068332665 | erot = 0.199914362893988 | epot = -15.1950844658734 | etot = -14.6175140346468 -556000 ekin = 0.370071512615674 | erot = 0.211205266307097 | epot = -15.1987908135806 | etot = -14.6175140346578 -557000 ekin = 0.361973939272807 | erot = 0.226964515102961 | epot = -15.2064524890562 | etot = -14.6175140346805 -558000 ekin = 0.353466765020814 | erot = 0.246739996102198 | epot = -15.2177207958362 | etot = -14.6175140347132 -559000 ekin = 0.344628961765223 | erot = 0.26994976567065 | epot = -15.2320927621895 | etot = -14.6175140347536 -560000 ekin = 0.335528980568069 | erot = 0.295904778796301 | epot = -15.2489477941631 | etot = -14.6175140347987 -561000 ekin = 0.326243446081701 | erot = 0.323838714909082 | epot = -15.2675961958353 | etot = -14.6175140348445 -562000 ekin = 0.316878486813716 | erot = 0.352943857553535 | epot = -15.2873363792543 | etot = -14.617514034887 -563000 ekin = 0.307590234582006 | erot = 0.382410843957942 | epot = -15.3075151134627 | etot = -14.6175140349228 -564000 ekin = 0.298599911427738 | erot = 0.411468934029839 | epot = -15.3275828804064 | etot = -14.6175140349488 -565000 ekin = 0.290198521501629 | erot = 0.439422606477971 | epot = -15.3471351629437 | etot = -14.6175140349641 -566000 ekin = 0.282736992095932 | erot = 0.465680158920132 | epot = -15.3659311859852 | etot = -14.6175140349691 -567000 ekin = 0.276599956454254 | erot = 0.489770841523124 | epot = -15.3838848329439 | etot = -14.6175140349665 -568000 ekin = 0.272165052790864 | erot = 0.511348887820875 | epot = -15.401027975572 | etot = -14.6175140349602 -569000 ekin = 0.269753809413365 | erot = 0.530185258477411 | epot = -15.4174531028455 | etot = -14.6175140349548 -570000 ekin = 0.269583567607375 | erot = 0.546150320474818 | epot = -15.4332479230362 | etot = -14.617514034954 -571000 ekin = 0.271731068577883 | erot = 0.559192265325737 | epot = -15.4484373688642 | etot = -14.6175140349606 -572000 ekin = 0.276116495687097 | erot = 0.5693163216341 | epot = -15.4629468522959 | etot = -14.6175140349747 -573000 ekin = 0.282512256444537 | erot = 0.576569321998212 | epot = -15.4765956134374 | etot = -14.6175140349947 -574000 ekin = 0.290574483947443 | erot = 0.581030490761516 | epot = -15.4891190097262 | etot = -14.6175140350173 -575000 ekin = 0.299890113326591 | erot = 0.582808418137568 | epot = -15.5002125665028 | etot = -14.6175140350386 -576000 ekin = 0.310029076130856 | erot = 0.582041678954806 | epot = -15.5095847901412 | etot = -14.6175140350555 -577000 ekin = 0.320591144135671 | erot = 0.578899817193345 | epot = -15.5170049963946 | etot = -14.6175140350656 -578000 ekin = 0.33123968081773 | erot = 0.573581904321356 | epot = -15.5223356202072 | etot = -14.6175140350681 -579000 ekin = 0.341718767395709 | erot = 0.566311213814785 | epot = -15.5255440162742 | etot = -14.6175140350637 -580000 ekin = 0.351854361646189 | erot = 0.557326170820722 | epot = -15.526694567521 | etot = -14.617514035054 -581000 ekin = 0.361543170719957 | erot = 0.546869043111496 | epot = -15.5259262488727 | etot = -14.6175140350413 -582000 ekin = 0.370734291431731 | erot = 0.535174473618109 | epot = -15.5234228000774 | etot = -14.6175140350276 -583000 ekin = 0.379408545146361 | erot = 0.522459863754298 | epot = -15.5193824439152 | etot = -14.6175140350145 -584000 ekin = 0.387559338332067 | erot = 0.508918999939668 | epot = -15.5139923732753 | etot = -14.6175140350036 -585000 ekin = 0.395177418309442 | erot = 0.494719483694806 | epot = -15.5074109369995 | etot = -14.6175140349952 -586000 ekin = 0.402240533516603 | erot = 0.480003760424766 | epot = -15.4997583289309 | etot = -14.6175140349896 -587000 ekin = 0.408707997145274 | erot = 0.464893014294149 | epot = -15.4911150464257 | etot = -14.6175140349863 -588000 ekin = 0.414519545772962 | erot = 0.449492951760492 | epot = -15.4815265325182 | etot = -14.6175140349848 -589000 ekin = 0.419597612555348 | erot = 0.433900487905301 | epot = -15.4710121354448 | etot = -14.6175140349842 -590000 ekin = 0.423852083806582 | erot = 0.418210489542943 | epot = -15.4595766083332 | etot = -14.6175140349837 -591000 ekin = 0.427186671517495 | erot = 0.402521929657886 | epot = -15.447222636158 | etot = -14.6175140349827 -592000 ekin = 0.429506137373701 | erot = 0.386943005728732 | epot = -15.4339631780827 | etot = -14.6175140349803 -593000 ekin = 0.430723706116628 | erot = 0.371594936609101 | epot = -15.4198326777017 | etot = -14.617514034976 -594000 ekin = 0.430768094953851 | erot = 0.356614269836485 | epot = -15.4048963997596 | etot = -14.6175140349693 -595000 ekin = 0.429589664830371 | erot = 0.342153609169837 | epot = -15.3892573089603 | etot = -14.6175140349601 -596000 ekin = 0.427165296133683 | erot = 0.328380718540713 | epot = -15.3730600496226 | etot = -14.6175140349482 -597000 ekin = 0.423501658500194 | erot = 0.315475989401854 | epot = -15.3564916828361 | etot = -14.6175140349341 -598000 ekin = 0.418636501255828 | erot = 0.303628359580228 | epot = -15.3397788957539 | etot = -14.6175140349179 -599000 ekin = 0.412638207582772 | erot = 0.293029673722308 | epot = -15.3231819162053 | etot = -14.6175140349002 -600000 ekin = 0.405603414753991 | erot = 0.283867637225042 | epot = -15.306985086861 | etot = -14.617514034882 -601000 ekin = 0.397652939448921 | erot = 0.276317573359969 | epot = -15.2914845476729 | etot = -14.617514034864 -602000 ekin = 0.388926339151973 | erot = 0.270533300127964 | epot = -15.2769736741272 | etot = -14.6175140348473 -603000 ekin = 0.379575547711316 | erot = 0.266637582798161 | epot = -15.2637271653423 | etot = -14.6175140348328 -604000 ekin = 0.36975811222467 | erot = 0.264712769809215 | epot = -15.2519849168554 | etot = -14.6175140348215 -605000 ekin = 0.359630614964768 | erot = 0.264792359550132 | epot = -15.241937009329 | etot = -14.6175140348141 -606000 ekin = 0.349342882571473 | erot = 0.266854337886995 | epot = -15.2337112552696 | etot = -14.6175140348112 -607000 ekin = 0.339033558751712 | erot = 0.270817131627804 | epot = -15.2273647251924 | etot = -14.6175140348129 -608000 ekin = 0.328827538259548 | erot = 0.276538908097638 | epot = -15.2228804811762 | etot = -14.617514034819 -609000 ekin = 0.31883562108778 | erot = 0.283820700144897 | epot = -15.2201703560617 | etot = -14.6175140348291 -610000 ekin = 0.30915654256846 | erot = 0.292413461056469 | epot = -15.219084038467 | etot = -14.617514034842 -611000 ekin = 0.299881272108338 | erot = 0.302028697870661 | epot = -15.2194240048357 | etot = -14.6175140348567 -612000 ekin = 0.291099167856369 | erot = 0.312351863790414 | epot = -15.2209650665183 | etot = -14.6175140348715 -613000 ekin = 0.282905257831717 | erot = 0.323057294042809 | epot = -15.2234765867597 | etot = -14.6175140348852 -614000 ekin = 0.275407632339979 | erot = 0.333823223653552 | epot = -15.2267448908899 | etot = -14.6175140348964 -615000 ekin = 0.268733725567263 | erot = 0.344345386321353 | epot = -15.2305931467927 | etot = -14.6175140349041 -616000 ekin = 0.26303418113654 | erot = 0.354347879927357 | epot = -15.2348960959719 | etot = -14.617514034908 -617000 ekin = 0.258483071857804 | erot = 0.363590372787407 | epot = -15.2395874795532 | etot = -14.617514034908 -618000 ekin = 0.255273496413556 | erot = 0.37187125453879 | epot = -15.2446587858571 | etot = -14.6175140349048 -619000 ekin = 0.253608004174612 | erot = 0.379026921287115 | epot = -15.2501489603613 | etot = -14.6175140348996 -620000 ekin = 0.253683881421971 | erot = 0.38492793451358 | epot = -15.2561258508295 | etot = -14.6175140348939 -621000 ekin = 0.255674023709782 | erot = 0.389473226071952 | epot = -15.2626612846714 | etot = -14.6175140348897 -622000 ekin = 0.259704853367547 | erot = 0.392583779639718 | epot = -15.2698026678959 | etot = -14.6175140348886 -623000 ekin = 0.26583342999938 | erot = 0.394197274405698 | epot = -15.2775447392974 | etot = -14.6175140348924 -624000 ekin = 0.274026439188205 | erot = 0.394265031624513 | epot = -15.2858055057147 | etot = -14.617514034902 -625000 ekin = 0.284144015738361 | erot = 0.392752285176072 | epot = -15.2944103358322 | etot = -14.6175140349178 -626000 ekin = 0.295931256226117 | erot = 0.3896423443803 | epot = -15.3030876355457 | etot = -14.6175140349393 -627000 ekin = 0.309019727829642 | erot = 0.384944676504115 | epot = -15.3114784392987 | etot = -14.6175140349649 -628000 ekin = 0.322940275279045 | erot = 0.378706350959298 | epot = -15.3191606612307 | etot = -14.6175140349924 -629000 ekin = 0.33714704369826 | erot = 0.371025698974093 | epot = -15.3256867776909 | etot = -14.6175140350185 -630000 ekin = 0.351051052994966 | erot = 0.362066500826319 | epot = -15.3306315888613 | etot = -14.61751403504 -631000 ekin = 0.364060148819084 | erot = 0.352070586245444 | epot = -15.333644770118 | etot = -14.6175140350535 -632000 ekin = 0.375621025661728 | erot = 0.341366514680726 | epot = -15.3345015753988 | etot = -14.6175140350564 -633000 ekin = 0.38525854122481 | erot = 0.330372092305293 | epot = -15.3331446685769 | etot = -14.6175140350468 -634000 ekin = 0.39260786561676 | erot = 0.319588956493476 | epot = -15.3297108571345 | etot = -14.6175140350243 -635000 ekin = 0.39743609727868 | erot = 0.309588318033233 | epot = -15.3245384503017 | etot = -14.6175140349898 -636000 ekin = 0.399651602685356 | erot = 0.300988094378316 | epot = -15.318153732009 | etot = -14.6175140349453 -637000 ekin = 0.399301141333133 | erot = 0.294422893568946 | epot = -15.3112380697961 | etot = -14.6175140348941 -638000 ekin = 0.396556439147412 | erot = 0.290509369489622 | epot = -15.3045798434768 | etot = -14.6175140348397 -639000 ekin = 0.391692975514002 | erot = 0.289810143797406 | epot = -15.2990171540975 | etot = -14.6175140347861 -640000 ekin = 0.385064212934167 | erot = 0.292799653113662 | epot = -15.2953779007848 | etot = -14.617514034737 -641000 ekin = 0.377074355551307 | erot = 0.299834934663043 | epot = -15.2944233249095 | etot = -14.6175140346952 -642000 ekin = 0.368152133961519 | erot = 0.311133625026294 | epot = -15.296799793651 | etot = -14.6175140346632 -643000 ekin = 0.358727298275115 | erot = 0.326760494743852 | epot = -15.3030018276615 | etot = -14.6175140346425 -644000 ekin = 0.349210670243501 | erot = 0.346622862554313 | epot = -15.3133475674318 | etot = -14.617514034634 -645000 ekin = 0.339977915474887 | erot = 0.370474376280179 | epot = -15.3279663263927 | etot = -14.6175140346377 -646000 ekin = 0.331356734049285 | erot = 0.397926004729584 | epot = -15.346796773432 | etot = -14.6175140346531 -647000 ekin = 0.323616951062017 | erot = 0.428462692622329 | epot = -15.3695936783638 | etot = -14.6175140346795 -648000 ekin = 0.316962984679742 | erot = 0.461463981264509 | epot = -15.39594100066 | etot = -14.6175140347157 -649000 ekin = 0.311528303721762 | erot = 0.496226945506592 | epot = -15.4252692839889 | etot = -14.6175140347606 -650000 ekin = 0.307371814502042 | erot = 0.531990113312007 | epot = -15.4568759626268 | etot = -14.6175140348128 -651000 ekin = 0.304476169211518 | erot = 0.567957247023611 | epot = -15.4899474511058 | etot = -14.6175140348706 -652000 ekin = 0.302748327843053 | erot = 0.603320352539316 | epot = -15.523582715315 | etot = -14.6175140349326 -653000 ekin = 0.302022769689551 | erot = 0.637281675063945 | epot = -15.5568184797506 | etot = -14.6175140349971 -654000 ekin = 0.302067723594143 | erot = 0.669074745116215 | epot = -15.5886565037724 | etot = -14.617514035062 -655000 ekin = 0.302594671774764 | erot = 0.697984728110322 | epot = -15.6180934350104 | etot = -14.6175140351253 -656000 ekin = 0.30327116127365 | erot = 0.723368330432018 | epot = -15.6441535268902 | etot = -14.6175140351846 -657000 ekin = 0.303736663270782 | erot = 0.744673311812384 | epot = -15.6659240103206 | etot = -14.6175140352374 -658000 ekin = 0.303620889262373 | erot = 0.761457272710321 | epot = -15.6825921972542 | etot = -14.6175140352815 -659000 ekin = 0.302563666907973 | erot = 0.773404945480973 | epot = -15.6934826477033 | etot = -14.6175140353143 -660000 ekin = 0.30023539569508 | erot = 0.780343280385769 | epot = -15.698092711415 | etot = -14.6175140353342 -661000 ekin = 0.296355710531891 | erot = 0.782250083093068 | epot = -15.6961198289648 | etot = -14.6175140353398 -662000 ekin = 0.290710478297174 | erot = 0.779257959177616 | epot = -15.6874824728051 | etot = -14.6175140353303 -663000 ekin = 0.283165147463628 | erot = 0.771650651991629 | epot = -15.6723298347615 | etot = -14.6175140353062 -664000 ekin = 0.273673427176436 | erot = 0.759850562455816 | epot = -15.6510380249007 | etot = -14.6175140352684 -665000 ekin = 0.262280913452373 | erot = 0.744397727319011 | epot = -15.6241926759904 | etot = -14.617514035219 -666000 ekin = 0.249123647022469 | erot = 0.725921231744643 | epot = -15.5925589139278 | etot = -14.6175140351607 -667000 ekin = 0.234422061210132 | erot = 0.705104954964981 | epot = -15.5570410512716 | etot = -14.6175140350965 -668000 ekin = 0.218471158369307 | erot = 0.682650243124726 | epot = -15.5186354365237 | etot = -14.6175140350297 -669000 ekin = 0.201627981911825 | erot = 0.659238455806499 | epot = -15.4783804726816 | etot = -14.6175140349633 -670000 ekin = 0.184297501939045 | erot = 0.635496303880848 | epot = -15.4373078407201 | etot = -14.6175140349002 -671000 ekin = 0.166917915804983 | erot = 0.61196652574798 | epot = -15.3963984763957 | etot = -14.6175140348427 -672000 ekin = 0.149946120674174 | erot = 0.589085832361449 | epot = -15.3565459878283 | etot = -14.6175140347927 -673000 ekin = 0.13384380190456 | erot = 0.56717130681257 | epot = -15.3185291434681 | etot = -14.617514034751 -674000 ekin = 0.119064262674554 | erot = 0.546415679820826 | epot = -15.2829939772136 | etot = -14.6175140347183 -675000 ekin = 0.106039855017063 | erot = 0.526891195482464 | epot = -15.2504450851941 | etot = -14.6175140346945 -676000 ekin = 0.0951697078773662 | erot = 0.508561175678426 | epot = -15.2212449182352 | etot = -14.6175140346794 -677000 ekin = 0.0868074519861716 | erot = 0.491297978909916 | epot = -15.1956194655684 | etot = -14.6175140346723 -678000 ekin = 0.0812485969712638 | erot = 0.474905301099129 | epot = -15.1736679327428 | etot = -14.6175140346724 -679000 ekin = 0.078717761980004 | erot = 0.459143233464715 | epot = -15.1553750301235 | etot = -14.6175140346788 -680000 ekin = 0.0793562024648403 | erot = 0.443753980649279 | epot = -15.140624217805 | etot = -14.6175140346909 -681000 ekin = 0.083210490078987 | erot = 0.428486254341738 | epot = -15.1292107791286 | etot = -14.6175140347079 -682000 ekin = 0.0902236865225082 | erot = 0.413116880933255 | epot = -15.1208546021848 | etot = -14.617514034729 -683000 ekin = 0.1002305434624 | erot = 0.397468585264337 | epot = -15.1152131634801 | etot = -14.6175140347534 -684000 ekin = 0.112958164258862 | erot = 0.381423459018558 | epot = -15.1118956580575 | etot = -14.61751403478 -685000 ekin = 0.128033094046143 | erot = 0.364932120277273 | epot = -15.1104792491312 | etot = -14.6175140348077 -686000 ekin = 0.144995008361598 | erot = 0.348018922992613 | epot = -15.1105279661894 | etot = -14.6175140348352 -687000 ekin = 0.163316207854765 | erot = 0.330783730220992 | epot = -15.1116139729366 | etot = -14.6175140348609 -688000 ekin = 0.182425234215549 | erot = 0.313400732953834 | epot = -15.1133400020526 | etot = -14.6175140348832 -689000 ekin = 0.201732335852576 | erot = 0.296114640201427 | epot = -15.1153610109552 | etot = -14.6175140349012 -690000 ekin = 0.220654383891153 | erot = 0.279234374240419 | epot = -15.1174027930454 | etot = -14.6175140349138 -691000 ekin = 0.23863718992453 | erot = 0.263124260136845 | epot = -15.119275484982 | etot = -14.6175140349206 -692000 ekin = 0.255173895596428 | erot = 0.248192653897456 | epot = -15.1208805844157 | etot = -14.6175140349218 -693000 ekin = 0.269818995118043 | erot = 0.234878024009094 | epot = -15.1222110540447 | etot = -14.6175140349176 -694000 ekin = 0.282198402189112 | erot = 0.223632668706412 | epot = -15.1233451058045 | etot = -14.617514034909 -695000 ekin = 0.292016609393229 | erot = 0.214904477348979 | epot = -15.1244351216391 | etot = -14.6175140348969 -696000 ekin = 0.299062308191109 | erot = 0.209117382947929 | epot = -15.1256937260213 | etot = -14.6175140348822 -697000 ekin = 0.303213809972136 | erot = 0.206651361568472 | epot = -15.1273792064065 | etot = -14.6175140348659 -698000 ekin = 0.304445256192184 | erot = 0.207822979229852 | epot = -15.1297822702706 | etot = -14.6175140348485 -699000 ekin = 0.30283398390494 | erot = 0.212867544425252 | epot = -15.1332155631608 | etot = -14.6175140348306 -700000 ekin = 0.298568596343312 | erot = 0.221923881123307 | epot = -15.1380065122785 | etot = -14.6175140348119 -701000 ekin = 0.291956369738233 | erot = 0.235022588976802 | epot = -15.1444929935075 | etot = -14.6175140347925 -702000 ekin = 0.283427734153824 | erot = 0.252078414121441 | epot = -15.153020183048 | etot = -14.6175140347727 -703000 ekin = 0.273534855576733 | erot = 0.272887068861325 | epot = -15.163935959191 | etot = -14.6175140347529 -704000 ekin = 0.26294104616422 | erot = 0.297126498876385 | epot = -15.1775815797744 | etot = -14.6175140347338 -705000 ekin = 0.252398060444351 | erot = 0.324362359960341 | epot = -15.1942744551221 | etot = -14.6175140347174 -706000 ekin = 0.242709489752058 | erot = 0.354057349893431 | epot = -15.2142808743514 | etot = -14.6175140347059 -707000 ekin = 0.234680465258621 | erot = 0.385584073394173 | epot = -15.2377785733552 | etot = -14.6175140347024 -708000 ekin = 0.229056562326141 | erot = 0.418241319394794 | epot = -15.264811916431 | etot = -14.6175140347101 -709000 ekin = 0.226457657533242 | erot = 0.451273895783572 | epot = -15.2952455880485 | etot = -14.6175140347317 -710000 ekin = 0.227314828595294 | erot = 0.483896330830862 | epot = -15.328725194195 | etot = -14.6175140347688 -711000 ekin = 0.23181947949711 | erot = 0.515320742171119 | epot = -15.3646542564899 | etot = -14.6175140348216 -712000 ekin = 0.239893150548946 | erot = 0.544788749312626 | epot = -15.4021959347498 | etot = -14.6175140348882 -713000 ekin = 0.25118375882327 | erot = 0.571606341188741 | epot = -15.4403041349767 | etot = -14.6175140349647 -714000 ekin = 0.265090036185506 | erot = 0.5951798863727 | epot = -15.4777839576035 | etot = -14.6175140350453 -715000 ekin = 0.280811306968538 | erot = 0.615050345044185 | epot = -15.5133756871366 | etot = -14.6175140351239 -716000 ekin = 0.297415784950386 | erot = 0.63092216570354 | epot = -15.5458519858478 | etot = -14.6175140351939 -717000 ekin = 0.313918116237893 | erot = 0.642683345316623 | epot = -15.5741154968041 | etot = -14.6175140352496 -718000 ekin = 0.329356373327087 | erot = 0.650413757300117 | epot = -15.597284165914 | etot = -14.6175140352868 -719000 ekin = 0.34286009348443 | erot = 0.654380316354403 | epot = -15.6147544451422 | etot = -14.6175140353033 -720000 ekin = 0.35370349740302 | erot = 0.655019233384483 | epot = -15.6262367660863 | etot = -14.6175140352988 -721000 ekin = 0.361340844905818 | erot = 0.652906431496234 | epot = -15.6317613116767 | etot = -14.6175140352747 -722000 ekin = 0.365423978941542 | erot = 0.648719378780847 | epot = -15.6316573929562 | etot = -14.6175140352338 -723000 ekin = 0.365803989072271 | erot = 0.643193727890392 | epot = -15.6265117521426 | etot = -14.6175140351799 -724000 ekin = 0.362520178745276 | erot = 0.637078359572933 | epot = -15.6171125734355 | etot = -14.6175140351173 -725000 ekin = 0.355779938480328 | erot = 0.631092082280429 | epot = -15.604386055811 | etot = -14.6175140350503 -726000 ekin = 0.345932952941784 | erot = 0.625884613514165 | epot = -15.5893316014386 | etot = -14.6175140349826 -727000 ekin = 0.333442641405631 | erot = 0.622003743386354 | epot = -15.5729604197102 | etot = -14.6175140349182 -728000 ekin = 0.318857050497206 | erot = 0.619869891937827 | epot = -15.5562409772948 | etot = -14.6175140348598 -729000 ekin = 0.302780724957336 | erot = 0.619758691690166 | epot = -15.5400534514572 | etot = -14.6175140348097 -730000 ekin = 0.285848455041273 | erot = 0.621791770570761 | epot = -15.5251542603814 | etot = -14.6175140347694 -731000 ekin = 0.268701272205121 | erot = 0.625935552811619 | epot = -15.5121508597567 | etot = -14.6175140347399 -732000 ekin = 0.251964649664111 | erot = 0.632007594592137 | epot = -15.5014862789778 | etot = -14.6175140347216 -733000 ekin = 0.236228569496749 | erot = 0.639689689353067 | epot = -15.493432293564 | etot = -14.6175140347142 -734000 ekin = 0.222028960746785 | erot = 0.648546698715147 | epot = -15.4880896941795 | etot = -14.6175140347175 -735000 ekin = 0.209830023527889 | erot = 0.658049804517642 | epot = -15.4853938627762 | etot = -14.6175140347306 -736000 ekin = 0.200007166761123 | erot = 0.667602683399471 | epot = -15.4851238849136 | etot = -14.617514034753 -737000 ekin = 0.19283071962502 | erot = 0.676569044421092 | epot = -15.4869137988299 | etot = -14.6175140347838 -738000 ekin = 0.188451200585513 | erot = 0.684300102137722 | epot = -15.4902653375454 | etot = -14.6175140348222 -739000 ekin = 0.186887639936557 | erot = 0.690160900651572 | epot = -15.4945625754553 | etot = -14.6175140348671 -740000 ekin = 0.188021068410415 | erot = 0.693554915034912 | epot = -15.4990900183627 | etot = -14.6175140349173 -741000 ekin = 0.19159556899499 | erot = 0.69394692273054 | epot = -15.503056526696 | etot = -14.6175140349705 -742000 ekin = 0.197228843628155 | erot = 0.690884208638677 | epot = -15.5056270872913 | etot = -14.6175140350244 -743000 ekin = 0.204433503637525 | erot = 0.684016821527742 | epot = -15.5059643602409 | etot = -14.6175140350756 -744000 ekin = 0.212648433381485 | erot = 0.673116668202851 | epot = -15.503279136705 | etot = -14.6175140351207 -745000 ekin = 0.221277722248097 | erot = 0.658094727365381 | epot = -15.4968864847691 | etot = -14.6175140351556 -746000 ekin = 0.229733012317463 | erot = 0.63901458378143 | epot = -15.4862616312764 | etot = -14.6175140351775 -747000 ekin = 0.237474044144344 | erot = 0.616100096672917 | epot = -15.4710881760012 | etot = -14.6175140351839 -748000 ekin = 0.244042266762894 | erot = 0.589734872787402 | epot = -15.4512911747244 | etot = -14.6175140351741 -749000 ekin = 0.249083597953193 | erot = 0.560451518403377 | epot = -15.4270491515054 | etot = -14.6175140351488 -750000 ekin = 0.252358330147156 | erot = 0.528910066811303 | epot = -15.3987824320686 | etot = -14.6175140351102 -751000 ekin = 0.253738423481677 | erot = 0.495866496254572 | epot = -15.367118954798 | etot = -14.6175140350618 -752000 ekin = 0.253194394015732 | erot = 0.46213378533314 | epot = -15.3328422143564 | etot = -14.6175140350075 -753000 ekin = 0.250775308155814 | erot = 0.428539072350427 | epot = -15.2968284154581 | etot = -14.6175140349519 -754000 ekin = 0.246585878546982 | erot = 0.395880964578682 | epot = -15.2599808780245 | etot = -14.6175140348988 -755000 ekin = 0.240764398113247 | erot = 0.364890850085507 | epot = -15.2231692830502 | etot = -14.6175140348515 -756000 ekin = 0.233464471043397 | erot = 0.336201330030416 | epot = -15.1871798358858 | etot = -14.6175140348119 -757000 ekin = 0.22484246715835 | erot = 0.310323830730206 | epot = -15.15268033267 | etot = -14.6175140347814 -758000 ekin = 0.215051562421395 | erot = 0.287636293952656 | epot = -15.1202018911341 | etot = -14.61751403476 -759000 ekin = 0.204242275876241 | erot = 0.26838075350982 | epot = -15.0901370641326 | etot = -14.6175140347466 -760000 ekin = 0.192568636065448 | erot = 0.252669695562805 | epot = -15.062752366368 | etot = -14.6175140347397 -761000 ekin = 0.180198520175862 | erot = 0.240499428911612 | epot = -15.0382119838248 | etot = -14.6175140347373 -762000 ekin = 0.167326299029169 | erot = 0.231768292967749 | epot = -15.016608626734 | etot = -14.6175140347371 -763000 ekin = 0.154185685901938 | erot = 0.226297425416151 | epot = -14.997997146055 | etot = -14.6175140347369 -764000 ekin = 0.14106063274887 | erot = 0.22385200334861 | epot = -14.9824266708324 | etot = -14.6175140347349 -765000 ekin = 0.128292252296672 | erot = 0.224161332818099 | epot = -14.9699676198448 | etot = -14.6175140347301 -766000 ekin = 0.116280064488082 | erot = 0.226936813023217 | epot = -14.9607309122327 | etot = -14.6175140347214 -767000 ekin = 0.105476340626952 | erot = 0.231887507270348 | epot = -14.9548778826068 | etot = -14.6175140347095 -768000 ekin = 0.0963728909459186 | erot = 0.238733641345068 | epot = -14.9526205669854 | etot = -14.6175140346944 -769000 ekin = 0.0894802427431469 | erot = 0.247218655408997 | epot = -14.9542129328296 | etot = -14.6175140346774 -770000 ekin = 0.0852997361092876 | erot = 0.257120353608144 | epot = -14.9599341243774 | etot = -14.61751403466 -771000 ekin = 0.0842896183570361 | erot = 0.268261228608818 | epot = -14.9700648816097 | etot = -14.6175140346439 -772000 ekin = 0.0868267987477087 | erot = 0.280517313419977 | epot = -14.984858146799 | etot = -14.6175140346314 -773000 ekin = 0.0931666172479923 | erot = 0.29382416266008 | epot = -15.004504814533 | etot = -14.6175140346249 -774000 ekin = 0.103403843826641 | erot = 0.308178073397097 | epot = -15.0290959518507 | etot = -14.6175140346269 -775000 ekin = 0.117439110045724 | erot = 0.323630675217774 | epot = -15.0585838199035 | etot = -14.61751403464 -776000 ekin = 0.134955835365939 | erot = 0.340275613675428 | epot = -15.0927454837075 | etot = -14.6175140346662 -777000 ekin = 0.155413263635942 | erot = 0.358227842745886 | epot = -15.1311551410881 | etot = -14.6175140347063 -778000 ekin = 0.178060391221854 | erot = 0.377596905889472 | epot = -15.1731713318715 | etot = -14.6175140347601 -779000 ekin = 0.201973803865606 | erot = 0.398457850158034 | epot = -15.217945688849 | etot = -14.6175140348253 -780000 ekin = 0.226119091214232 | erot = 0.420824480238242 | epot = -15.2644576063504 | etot = -14.6175140348979 -781000 ekin = 0.24943115662658 | erot = 0.444629585314812 | epot = -15.311574776914 | etot = -14.6175140349726 -782000 ekin = 0.270904470269597 | erot = 0.469715692367534 | epot = -15.3581341976802 | etot = -14.617514035043 -783000 ekin = 0.28968127378351 | erot = 0.495837747641239 | epot = -15.4030330565279 | etot = -14.6175140351032 -784000 ekin = 0.305125009986887 | erot = 0.522676532161855 | epot = -15.4453155772971 | etot = -14.6175140351484 -785000 ekin = 0.316868262923396 | erot = 0.54985935370727 | epot = -15.4842416518065 | etot = -14.6175140351758 -786000 ekin = 0.324828845889219 | erot = 0.576983310022926 | epot = -15.5193261910972 | etot = -14.6175140351851 -787000 ekin = 0.329193233879357 | erot = 0.603636505801434 | epot = -15.550343774859 | etot = -14.6175140351782 -788000 ekin = 0.330371864852122 | erot = 0.629413875563613 | epot = -15.5772997755747 | etot = -14.617514035159 -789000 ekin = 0.328934711355469 | erot = 0.653926193132238 | epot = -15.6003749396201 | etot = -14.6175140351324 -790000 ekin = 0.325537319473758 | erot = 0.676802790006183 | epot = -15.6198541445837 | etot = -14.6175140351038 -791000 ekin = 0.32084726793344 | erot = 0.69768994321138 | epot = -15.6360512462227 | etot = -14.6175140350779 -792000 ekin = 0.315479253539376 | erot = 0.716247584423856 | epot = -15.6492408730215 | etot = -14.6175140350583 -793000 ekin = 0.309944490982093 | erot = 0.732146955921931 | epot = -15.6596054819516 | etot = -14.6175140350476 -794000 ekin = 0.304617480925228 | erot = 0.745071299199299 | epot = -15.6672028151708 | etot = -14.6175140350463 -795000 ekin = 0.299720880976412 | erot = 0.754720862084488 | epot = -15.6719557781149 | etot = -14.617514035054 -796000 ekin = 0.29532739618015 | erot = 0.760822658787176 | epot = -15.6736640900359 | etot = -14.6175140350686 -797000 ekin = 0.291376296851662 | erot = 0.763144639344813 | epot = -15.6720349712838 | etot = -14.6175140350874 -798000 ekin = 0.287701294703692 | erot = 0.761513269131305 | epot = -15.6667285989415 | etot = -14.6175140351065 -799000 ekin = 0.284065979572203 | erot = 0.755832991336525 | epot = -15.6574130060308 | etot = -14.617514035122 -800000 ekin = 0.280202790631629 | erot = 0.746105645863904 | epot = -15.643822471626 | etot = -14.6175140351305 -801000 ekin = 0.275851560112625 | erot = 0.732447665813198 | epot = -15.6258132610544 | etot = -14.6175140351285 -802000 ekin = 0.27079403443356 | erot = 0.715102809072512 | epot = -15.6034108786199 | etot = -14.6175140351138 -803000 ekin = 0.264881442636428 | erot = 0.694448356025774 | epot = -15.5768438337476 | etot = -14.6175140350854 -804000 ekin = 0.258053167891064 | erot = 0.670993199746582 | epot = -15.5465604026809 | etot = -14.6175140350432 -805000 ekin = 0.250345604728439 | erot = 0.64536694143664 | epot = -15.5132265811537 | etot = -14.6175140349886 -806000 ekin = 0.241890533712057 | erot = 0.618299214644394 | epot = -15.4777037832804 | etot = -14.6175140349239 -807000 ekin = 0.232905655207338 | erot = 0.590591287736413 | epot = -15.4410109777962 | etot = -14.6175140348525 -808000 ekin = 0.223678061733332 | erot = 0.563080896688416 | epot = -15.4042729931999 | etot = -14.6175140347781 -809000 ekin = 0.214543035230941 | erot = 0.536602758842007 | epot = -15.3686598287782 | etot = -14.6175140347053 -810000 ekin = 0.20586048831352 | erot = 0.511947500023869 | epot = -15.3353220229752 | etot = -14.6175140346378 -811000 ekin = 0.197991117805961 | erot = 0.489821758278059 | epot = -15.3053269106636 | etot = -14.6175140345796 -812000 ekin = 0.191273941671482 | erot = 0.470812030934247 | epot = -15.2796000071394 | etot = -14.6175140345337 -813000 ekin = 0.186006404369946 | erot = 0.455354451062637 | epot = -15.2588748899354 | etot = -14.6175140345029 -814000 ekin = 0.182427753712325 | erot = 0.443712201374086 | epot = -15.243653989575 | etot = -14.6175140344886 -815000 ekin = 0.18070598633538 | erot = 0.435961774091637 | epot = -15.2341817949191 | etot = -14.617514034492 -816000 ekin = 0.180928373605466 | erot = 0.43198881411332 | epot = -15.2304312222318 | etot = -14.617514034513 -817000 ekin = 0.183095431234163 | erot = 0.431493858263641 | epot = -15.2321033240487 | etot = -14.6175140345509 -818000 ekin = 0.187118173911448 | erot = 0.434007895069537 | epot = -15.2386401035849 | etot = -14.617514034604 -819000 ekin = 0.19281856805337 | erot = 0.438917286806818 | epot = -15.24924988953 | etot = -14.6175140346698 -820000 ekin = 0.199933211814762 | erot = 0.445497181488378 | epot = -15.2629444280487 | etot = -14.6175140347455 -821000 ekin = 0.208120374081947 | erot = 0.45295206948383 | epot = -15.2785864783932 | etot = -14.6175140348274 -822000 ekin = 0.216970558498262 | erot = 0.460461605795687 | epot = -15.2949461992055 | etot = -14.6175140349115 -823000 ekin = 0.226020685629107 | erot = 0.467229260922838 | epot = -15.3107639815453 | etot = -14.6175140349933 -824000 ekin = 0.234771793851542 | erot = 0.472530858216688 | epot = -15.324816687137 | etot = -14.6175140350687 -825000 ekin = 0.242709867661977 | erot = 0.475759712130444 | epot = -15.3359836149261 | etot = -14.6175140351336 -826000 ekin = 0.24932906085789 | erot = 0.476465014357235 | epot = -15.3433081103995 | etot = -14.6175140351844 -827000 ekin = 0.254156259485729 | erot = 0.474380409602746 | epot = -15.3460507043068 | etot = -14.6175140352183 -828000 ekin = 0.256775693170751 | erot = 0.469440383344517 | epot = -15.3437301117489 | etot = -14.6175140352337 -829000 ekin = 0.256852201216646 | erot = 0.461783092102062 | epot = -15.3361493285486 | etot = -14.6175140352299 -830000 ekin = 0.254151805816703 | erot = 0.45173946704119 | epot = -15.3234053080652 | etot = -14.6175140352073 -831000 ekin = 0.248558416433715 | erot = 0.439809632306566 | epot = -15.3058820839078 | etot = -14.6175140351675 -832000 ekin = 0.240085737091028 | erot = 0.426628719076058 | epot = -15.2842284912798 | etot = -14.6175140351127 -833000 ekin = 0.228883712687663 | erot = 0.412924890624256 | epot = -15.2593226383578 | etot = -14.6175140350459 -834000 ekin = 0.215239082681816 | erot = 0.399472764056069 | epot = -15.2322258817084 | etot = -14.6175140349706 -835000 ekin = 0.199569787294636 | erot = 0.38704544051957 | epot = -15.2041292627046 | etot = -14.6175140348904 -836000 ekin = 0.182413100763742 | erot = 0.376368114580784 | epot = -15.176295250154 | etot = -14.6175140348094 -837000 ekin = 0.164407483062677 | erot = 0.368075825931377 | epot = -15.1499973437255 | etot = -14.6175140347315 -838000 ekin = 0.146268295773427 | erot = 0.362677435797702 | epot = -15.1264597662312 | etot = -14.6175140346601 -839000 ekin = 0.128757768426377 | erot = 0.360527421580394 | epot = -15.1067992246057 | etot = -14.6175140345989 -840000 ekin = 0.112649960717962 | erot = 0.361806618656276 | epot = -15.0919706139251 | etot = -14.6175140345508 -841000 ekin = 0.0986919456676882 | erot = 0.366512603929065 | epot = -15.0827185841154 | etot = -14.6175140345186 -842000 ekin = 0.0875630029234267 | erot = 0.374460003555766 | epot = -15.0795370409834 | etot = -14.6175140345042 -843000 ekin = 0.0798341847686289 | erot = 0.385290606532755 | epot = -15.08263882581 | etot = -14.6175140345086 -844000 ekin = 0.0759310929907371 | erot = 0.398492769729592 | epot = -15.0919378972526 | etot = -14.6175140345323 -845000 ekin = 0.0761029610203549 | erot = 0.413429207168603 | epot = -15.1070462027631 | etot = -14.6175140345741 -846000 ekin = 0.0804010613290312 | erot = 0.429371869322519 | epot = -15.1272869652842 | etot = -14.6175140346326 -847000 ekin = 0.0886689809240991 | erot = 0.445542241998012 | epot = -15.1517252576266 | etot = -14.6175140347045 -848000 ekin = 0.10054642145979 | erot = 0.461155038711596 | epot = -15.1792154949571 | etot = -14.6175140347857 -849000 ekin = 0.115486960010843 | erot = 0.475462945351667 | epot = -15.2084639402341 | etot = -14.6175140348716 -850000 ekin = 0.132788806695687 | erot = 0.487799837752767 | epot = -15.2381026794056 | etot = -14.6175140349572 -851000 ekin = 0.151636227786327 | erot = 0.497619785576575 | epot = -15.2667700484 | etot = -14.6175140350371 -852000 ekin = 0.171148194576108 | erot = 0.504529242627505 | epot = -15.2931914723103 | etot = -14.6175140351066 -853000 ekin = 0.19043015939565 | erot = 0.508310157461236 | epot = -15.3162543520186 | etot = -14.6175140351617 -854000 ekin = 0.208624756899518 | erot = 0.508932337650936 | epot = -15.3350711297498 | etot = -14.6175140351993 -855000 ekin = 0.224957674812131 | erot = 0.506554231539352 | epot = -15.3490259415693 | etot = -14.6175140352178 -856000 ekin = 0.238775816538927 | erot = 0.501512259960049 | epot = -15.3578021117157 | etot = -14.6175140352167 -857000 ekin = 0.249575992233873 | erot = 0.494299801981698 | epot = -15.3613898294123 | etot = -14.6175140351968 -858000 ekin = 0.257023502073655 | erot = 0.485537766821928 | epot = -15.3600753040554 | etot = -14.6175140351598 -859000 ekin = 0.260960921285528 | erot = 0.475939247615908 | epot = -15.3544142040099 | etot = -14.6175140351085 -860000 ekin = 0.261408037072217 | erot = 0.46627098460475 | epot = -15.3451930567228 | etot = -14.6175140350458 -861000 ekin = 0.258554187538184 | erot = 0.457314264403307 | epot = -15.3333824869164 | etot = -14.6175140349749 -862000 ekin = 0.252744258032984 | erot = 0.449827506886398 | epot = -15.3200857998187 | etot = -14.6175140348993 -863000 ekin = 0.244459417796508 | erot = 0.44451214183432 | epot = -15.3064855944533 | etot = -14.6175140348225 -864000 ekin = 0.234293368840137 | erot = 0.441983030939926 | epot = -15.2937904345275 | etot = -14.6175140347475 -865000 ekin = 0.222924696623973 | erot = 0.442744308395109 | epot = -15.2831830396966 | etot = -14.6175140346776 -866000 ekin = 0.211086026109098 | erot = 0.447169652381157 | epot = -15.275769713106 | etot = -14.6175140346158 -867000 ekin = 0.199530465892687 | erot = 0.455487658924226 | epot = -15.2725321593816 | etot = -14.6175140345647 -868000 ekin = 0.188996288427053 | erot = 0.467771811643752 | epot = -15.2742821345979 | etot = -14.6175140345271 -869000 ekin = 0.180171161859058 | erot = 0.4839348556269 | epot = -15.2816200519912 | etot = -14.6175140345052 -870000 ekin = 0.173657413868177 | erot = 0.503727420429686 | epot = -15.2948988687985 | etot = -14.6175140345006 -871000 ekin = 0.169940429081807 | erot = 0.526741193132036 | epot = -15.3141956567285 | etot = -14.6175140345146 -872000 ekin = 0.16936227417812 | erot = 0.552417088945945 | epot = -15.3392933976716 | etot = -14.6175140345475 -873000 ekin = 0.172102391201256 | erot = 0.580058846014348 | epot = -15.3696752718142 | etot = -14.6175140345986 -874000 ekin = 0.178167002901486 | erot = 0.608852557307869 | epot = -15.4045335948759 | etot = -14.6175140346666 -875000 ekin = 0.187388233890387 | erot = 0.637892396630056 | epot = -15.4427946652691 | etot = -14.6175140347487 -876000 ekin = 0.199433181367003 | erot = 0.666212376945488 | epot = -15.4831595931541 | etot = -14.6175140348416 -877000 ekin = 0.213822249050295 | erot = 0.69282332523819 | epot = -15.5241596092293 | etot = -14.6175140349408 -878000 ekin = 0.229955728385689 | erot = 0.716754212645022 | epot = -15.5642239760723 | etot = -14.6175140350416 -879000 ekin = 0.247146104644683 | erot = 0.737095186135023 | epot = -15.6017553259188 | etot = -14.6175140351391 -880000 ekin = 0.264653797001979 | erot = 0.753040153406023 | epot = -15.6352079856363 | etot = -14.6175140352283 -881000 ekin = 0.281723784261018 | erot = 0.76392624159128 | epot = -15.6631640611574 | etot = -14.6175140353051 -882000 ekin = 0.29762064160649 | erot = 0.769267373447792 | epot = -15.68440205042 | etot = -14.6175140353658 -883000 ekin = 0.311659967165901 | erot = 0.768779581882543 | epot = -15.6979535844562 | etot = -14.6175140354077 -884000 ekin = 0.323234773767649 | erot = 0.762396270684338 | epot = -15.7031450798815 | etot = -14.6175140354295 -885000 ekin = 0.331836099624964 | erot = 0.750272396067583 | epot = -15.6996225311231 | etot = -14.6175140354306 -886000 ekin = 0.337067751563746 | erot = 0.732777385265791 | epot = -15.6873591722412 | etot = -14.6175140354117 -887000 ekin = 0.338655649766074 | erot = 0.710477420750299 | epot = -15.6666471058906 | etot = -14.6175140353742 -888000 ekin = 0.336452632420706 | erot = 0.684108417156166 | epot = -15.6380750848972 | etot = -14.6175140353204 -889000 ekin = 0.330439768515544 | erot = 0.654541548240117 | epot = -15.6024953520084 | etot = -14.6175140352528 -890000 ekin = 0.320725208484752 | erot = 0.622743520027164 | epot = -15.5609827636863 | etot = -14.6175140351744 -891000 ekin = 0.307541386208986 | erot = 0.589733936087572 | epot = -15.5147893573846 | etot = -14.6175140350881 -892000 ekin = 0.2912409981298 | erot = 0.556542080398037 | epot = -15.4652971135247 | etot = -14.6175140349969 -893000 ekin = 0.272291667891316 | erot = 0.524165278720867 | epot = -15.413970981516 | etot = -14.6175140349038 -894000 ekin = 0.251268620703445 | erot = 0.493530718297755 | epot = -15.3623133738123 | etot = -14.6175140348111 -895000 ekin = 0.228844131843626 | erot = 0.465462234286617 | epot = -15.3118204008516 | etot = -14.6175140347214 -896000 ekin = 0.205772103521913 | erot = 0.440653137307236 | epot = -15.2639392754666 | etot = -14.6175140346375 -897000 ekin = 0.182866017803022 | erot = 0.419645693758353 | epot = -15.2200257461231 | etot = -14.6175140345618 -898000 ekin = 0.16096887000853 | erot = 0.402817425242944 | epot = -15.1813003297485 | etot = -14.617514034497 -899000 ekin = 0.1409146251284 | erot = 0.39037402416295 | epot = -15.1488026837377 | etot = -14.6175140344464 -900000 ekin = 0.123482269337589 | erot = 0.38234845168916 | epot = -15.1233447554394 | etot = -14.6175140344126 -901000 ekin = 0.109345484385139 | erot = 0.37860573755432 | epot = -15.1054652563377 | etot = -14.6175140343982 -902000 ekin = 0.0990229789068497 | erot = 0.378853140166106 | epot = -15.0953901534782 | etot = -14.6175140344052 -903000 ekin = 0.0928360184564096 | erot = 0.382655585825617 | epot = -15.0930056387162 | etot = -14.6175140344341 -904000 ekin = 0.090880112387998 | erot = 0.389456554773451 | epot = -15.0978507016453 | etot = -14.6175140344838 -905000 ekin = 0.0930167096525896 | erot = 0.39860464884997 | epot = -15.1091353930541 | etot = -14.6175140345515 -906000 ekin = 0.0988880708462436 | erot = 0.409385812369162 | epot = -15.1257879178478 | etot = -14.6175140346324 -907000 ekin = 0.107954659147334 | erot = 0.421060528764045 | epot = -15.1465292226318 | etot = -14.6175140347204 -908000 ekin = 0.119550305154274 | erot = 0.432904367174429 | epot = -15.1699687071372 | etot = -14.6175140348085 -909000 ekin = 0.132947118364179 | erot = 0.444249232158146 | epot = -15.1947103854125 | etot = -14.6175140348901 -910000 ekin = 0.147420543333259 | erot = 0.454521879656393 | epot = -15.2194564579492 | etot = -14.6175140349596 -911000 ekin = 0.162305506309105 | erot = 0.463275978359197 | epot = -15.243095519681 | etot = -14.6175140350127 -912000 ekin = 0.177037050912772 | erot = 0.470214361754794 | epot = -15.2647654477151 | etot = -14.6175140350475 -913000 ekin = 0.191172462463139 | erot = 0.47519909256644 | epot = -15.2838855900937 | etot = -14.6175140350642 -914000 ekin = 0.204395616840708 | erot = 0.478248345048065 | epot = -15.300157996953 | etot = -14.6175140350642 -915000 ekin = 0.21650723869536 | erot = 0.479520616572313 | epot = -15.3135418903184 | etot = -14.6175140350508 -916000 ekin = 0.227406352399341 | erot = 0.479288139236201 | epot = -15.3242085266631 | etot = -14.6175140350275 -917000 ekin = 0.237068358848407 | erot = 0.477902392723181 | epot = -15.33248478657 | etot = -14.6175140349984 -918000 ekin = 0.245524170399248 | erot = 0.475755244752233 | epot = -15.3387934501184 | etot = -14.6175140349669 -919000 ekin = 0.252843202023962 | erot = 0.473239468155714 | epot = -15.3435967051161 | etot = -14.6175140349364 -920000 ekin = 0.259121284815245 | erot = 0.470712244290019 | epot = -15.3473475640143 | etot = -14.6175140349091 -921000 ekin = 0.264473144076567 | erot = 0.468464808092164 | epot = -15.3504519870555 | etot = -14.6175140348867 -922000 ekin = 0.269028180853978 | erot = 0.466700668341743 | epot = -15.3532428840659 | etot = -14.6175140348702 -923000 ekin = 0.272927944745733 | erot = 0.465523908452111 | epot = -15.3559658880574 | etot = -14.6175140348595 -924000 ekin = 0.276323793829006 | erot = 0.464938026324776 | epot = -15.3587758550082 | etot = -14.6175140348544 -925000 ekin = 0.279373649323261 | erot = 0.464854721380715 | epot = -15.361742405558 | etot = -14.617514034854 -926000 ekin = 0.282237300897746 | erot = 0.465111106681012 | epot = -15.3648624424358 | etot = -14.617514034857 -927000 ekin = 0.285070250341514 | erot = 0.465493135293291 | epot = -15.368077420497 | etot = -14.6175140348622 -928000 ekin = 0.288016501944524 | erot = 0.465762600718085 | epot = -15.3712931375312 | etot = -14.6175140348686 -929000 ekin = 0.291201026098177 | erot = 0.465684740678902 | epot = -15.3743998016517 | etot = -14.6175140348746 -930000 ekin = 0.294722459178862 | erot = 0.465054261989064 | epot = -15.3772907560474 | etot = -14.6175140348795 -931000 ekin = 0.298646764015084 | erot = 0.463717248452556 | epot = -15.37987804735 | etot = -14.6175140348824 -932000 ekin = 0.303002304639533 | erot = 0.461587311532279 | epot = -15.3821036510548 | etot = -14.617514034883 -933000 ekin = 0.307776651094719 | erot = 0.45865494559038 | epot = -15.3839456315665 | etot = -14.6175140348814 -934000 ekin = 0.312915338271965 | erot = 0.454989722654165 | epot = -15.3854190958038 | etot = -14.6175140348777 -935000 ekin = 0.318322768321313 | erot = 0.450735625549507 | epot = -15.3865724287433 | etot = -14.6175140348725 -936000 ekin = 0.323865441581091 | erot = 0.446100385693733 | epot = -15.3874798621412 | etot = -14.6175140348664 -937000 ekin = 0.329377658420717 | erot = 0.441340069469407 | epot = -15.3882317627502 | etot = -14.6175140348601 -938000 ekin = 0.334669609401427 | erot = 0.436740154637041 | epot = -15.3889237988926 | etot = -14.6175140348541 -939000 ekin = 0.339538182698642 | erot = 0.432595723626032 | epot = -15.3896479411737 | etot = -14.617514034849 -940000 ekin = 0.343779460435288 | erot = 0.429190561371735 | epot = -15.3904840566522 | etot = -14.6175140348451 -941000 ekin = 0.347202304174036 | erot = 0.42677706535814 | epot = -15.391493404375 | etot = -14.6175140348428 -942000 ekin = 0.349642062607919 | erot = 0.425558062624862 | epot = -15.3927141600748 | etot = -14.617514034842 -943000 ekin = 0.350973206935886 | erot = 0.425671371650738 | epot = -15.3941586134297 | etot = -14.6175140348431 -944000 ekin = 0.351119786154907 | erot = 0.427178062459248 | epot = -15.3958118834598 | etot = -14.6175140348457 -945000 ekin = 0.35006281650887 | erot = 0.430055404933682 | epot = -15.3976322562924 | etot = -14.6175140348499 -946000 ekin = 0.347844068536815 | erot = 0.434195447789962 | epot = -15.3995535511821 | etot = -14.6175140348553 -947000 ekin = 0.344566017441613 | erot = 0.439410327984511 | epot = -15.4014903802876 | etot = -14.6175140348614 -948000 ekin = 0.340388212507457 | erot = 0.445444378277369 | epot = -15.4033466256523 | etot = -14.6175140348675 -949000 ekin = 0.335520427168566 | erot = 0.451992965714887 | epot = -15.405027427756 | etot = -14.6175140348726 -950000 ekin = 0.330213181196298 | erot = 0.458727107975925 | epot = -15.4064543240478 | etot = -14.6175140348755 -951000 ekin = 0.324745816556508 | erot = 0.465321341197559 | epot = -15.4075811926297 | etot = -14.6175140348756 -952000 ekin = 0.319412679962217 | erot = 0.471482169177577 | epot = -15.4084088840117 | etot = -14.6175140348719 -953000 ekin = 0.314508037100193 | erot = 0.476974139327336 | epot = -15.4089962112918 | etot = -14.6175140348643 -954000 ekin = 0.310309685024347 | erot = 0.48163943141791 | epot = -15.4094631512954 | etot = -14.6175140348532 -955000 ekin = 0.307061947765186 | erot = 0.485408201613806 | epot = -15.4099841842186 | etot = -14.6175140348396 -956000 ekin = 0.304958921288862 | erot = 0.488297803841355 | epot = -15.4107707599557 | etot = -14.6175140348255 -957000 ekin = 0.304129209168565 | erot = 0.490400499132381 | epot = -15.412043743114 | etot = -14.6175140348131 -958000 ekin = 0.304623714619813 | erot = 0.491860923621326 | epot = -15.4139986730459 | etot = -14.6175140348048 -959000 ekin = 0.306408207891363 | erot = 0.492846142548816 | epot = -15.416768385243 | etot = -14.6175140348028 -960000 ekin = 0.309362278813016 | erot = 0.493512316198131 | epot = -15.4203886298201 | etot = -14.617514034809 -961000 ekin = 0.313285873784613 | erot = 0.493972653387225 | epot = -15.4247725619958 | etot = -14.6175140348239 -962000 ekin = 0.317913924784037 | erot = 0.49427132476265 | epot = -15.4296992843941 | etot = -14.6175140348474 -963000 ekin = 0.322938673952701 | erot = 0.494367337737219 | epot = -15.4348200465675 | etot = -14.6175140348776 -964000 ekin = 0.328038281530663 | erot = 0.494131108238372 | epot = -15.4396834246808 | etot = -14.6175140349117 -965000 ekin = 0.332909295682717 | erot = 0.49335475067624 | epot = -15.4437780813052 | etot = -14.6175140349462 -966000 ekin = 0.337299689762522 | erot = 0.491775167781797 | epot = -15.4465888925212 | etot = -14.6175140349769 -967000 ekin = 0.34103857432651 | erot = 0.489107134739221 | epot = -15.4476597440656 | etot = -14.6175140349998 -968000 ekin = 0.344058508086205 | erot = 0.485082040988229 | epot = -15.4466545840861 | etot = -14.6175140350116 -969000 ekin = 0.346406687226285 | erot = 0.479487053292109 | epot = -15.4434077755287 | etot = -14.6175140350103 -970000 ekin = 0.34824225995059 | erot = 0.472199376075301 | epot = -15.4379556710211 | etot = -14.6175140349952 -971000 ekin = 0.349818577908303 | erot = 0.463211040207767 | epot = -15.4305436530838 | etot = -14.6175140349677 -972000 ekin = 0.351451221504232 | erot = 0.452641107454375 | epot = -15.4216063638894 | etot = -14.6175140349308 -973000 ekin = 0.353474851841729 | erot = 0.440734047140837 | epot = -15.4117229338711 | etot = -14.6175140348885 -974000 ekin = 0.356193968986766 | erot = 0.427844962323539 | epot = -15.4015529661561 | etot = -14.6175140348458 -975000 ekin = 0.359834072253365 | erot = 0.414413971021917 | epot = -15.3917620780827 | etot = -14.6175140348075 -976000 ekin = 0.364500158165173 | erot = 0.400933139115753 | epot = -15.3829473320587 | etot = -14.6175140347778 -977000 ekin = 0.370148756532453 | erot = 0.387909813696966 | epot = -15.3755726049891 | etot = -14.6175140347597 -978000 ekin = 0.376577842833186 | erot = 0.375830059082977 | epot = -15.3699219366708 | etot = -14.6175140347546 -979000 ekin = 0.383436289100162 | erot = 0.365125297246737 | epot = -15.3660756211092 | etot = -14.6175140347623 -980000 ekin = 0.390251542223268 | erot = 0.356144397459458 | epot = -15.3639099744644 | etot = -14.6175140347817 -981000 ekin = 0.396471539317057 | erot = 0.349132547197909 | epot = -15.3631181213249 | etot = -14.61751403481 -982000 ekin = 0.401514997592997 | erot = 0.34421743579967 | epot = -15.3632464682369 | etot = -14.6175140348443 -983000 ekin = 0.404823458771299 | erot = 0.341402706416171 | epot = -15.363740200069 | etot = -14.6175140348815 -984000 ekin = 0.40590886668649 | erot = 0.340568324597754 | epot = -15.363991226203 | etot = -14.6175140349188 -985000 ekin = 0.404391803061251 | erot = 0.341477444720376 | epot = -15.3633832827353 | etot = -14.6175140349537 -986000 ekin = 0.400027422801557 | erot = 0.343789434461309 | epot = -15.3613308922472 | etot = -14.6175140349843 -987000 ekin = 0.39271818074518 | erot = 0.347078806738243 | epot = -15.3573110224926 | etot = -14.6175140350092 -988000 ekin = 0.382514239214593 | erot = 0.350859769146629 | epot = -15.3508880433885 | etot = -14.6175140350273 -989000 ekin = 0.369603726654222 | erot = 0.35461583718875 | epot = -15.3417335988805 | etot = -14.6175140350376 -990000 ekin = 0.354295674461627 | erot = 0.357833454087969 | epot = -15.3296431635889 | etot = -14.6175140350393 -991000 ekin = 0.336998529351739 | erot = 0.360037895318097 | epot = -15.3145504597016 | etot = -14.6175140350318 -992000 ekin = 0.318196763890777 | erot = 0.36082906519084 | epot = -15.2965398640959 | etot = -14.6175140350143 -993000 ekin = 0.298427479538935 | erot = 0.35991430308946 | epot = -15.2758558176151 | etot = -14.6175140349867 -994000 ekin = 0.278258203580379 | erot = 0.357135170965394 | epot = -15.2529074094949 | etot = -14.6175140349491 -995000 ekin = 0.258266471895333 | erot = 0.3524854802127 | epot = -15.2282659870102 | etot = -14.6175140349022 -996000 ekin = 0.239021351636219 | erot = 0.346118523027928 | epot = -15.2026539095113 | etot = -14.6175140348472 -997000 ekin = 0.221066818081282 | erot = 0.338342492442889 | epot = -15.1769233453103 | etot = -14.6175140347861 -998000 ekin = 0.204906835818327 | erot = 0.329604233509051 | epot = -15.1520251040489 | etot = -14.6175140347215 -999000 ekin = 0.190992053959175 | erot = 0.320462575794979 | epot = -15.1289686644105 | etot = -14.6175140346564 -1000000 ekin = 0.179708146665515 | erot = 0.311553394429263 | epot = -15.1087755756886 | etot = -14.6175140345938 - 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -0.00013590491 -Loop time of 22.0853 on 1 procs for 1000000 steps with 10 atoms - -Performance: 39120.988 tau/day, 45278.921 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 | 17.818 | 17.818 | 17.818 | 0.0 | 80.68 -Bond | 0.67599 | 0.67599 | 0.67599 | 0.0 | 3.06 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.29087 | 0.29087 | 0.29087 | 0.0 | 1.32 -Output | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.00 -Modify | 2.8906 | 2.8906 | 2.8906 | 0.0 | 13.09 -Other | | 0.41 | | | 1.86 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 45 -Ave neighs/atom = 4.5 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:22 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 deleted file mode 100644 index 6ee77cb005..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 +++ /dev/null @@ -1,1167 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -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.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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) = 7.652 | 7.834 | 8.016 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.0099503525964896 | erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024861991 | erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356285965 | erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591267 | erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157 -7000 ekin = 0.0483200640564583 | erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605635 | erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962 -9000 ekin = 0.072790711967127 | erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899 -10000 ekin = 0.0850022498874609 | erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815 -11000 ekin = 0.0966857134040954 | erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675 -12000 ekin = 0.107492790688356 | erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145 -13000 ekin = 0.117121180381612 | erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115 -14000 ekin = 0.125326348459051 | erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651 -15000 ekin = 0.131930017119328 | erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048 -16000 ekin = 0.136824741331405 | erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306 -17000 ekin = 0.139974218116171 | erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432 -18000 ekin = 0.141409342139797 | erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344 -19000 ekin = 0.141220424903361 | erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352 -20000 ekin = 0.139546371890511 | erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193 -21000 ekin = 0.136561897558541 | erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986 -22000 ekin = 0.132464002543684 | erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758 -23000 ekin = 0.127458921012898 | erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525 -24000 ekin = 0.121750582423396 | erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306 -25000 ekin = 0.115531361419039 | erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107 -26000 ekin = 0.108975565586195 | erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934 -27000 ekin = 0.102235785319183 | erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783 -28000 ekin = 0.0954419434320554 | erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651 -29000 ekin = 0.0887026587346012 | erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529 -30000 ekin = 0.0821083868016836 | erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407 -31000 ekin = 0.0757357206090521 | erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278 -32000 ekin = 0.0696522149391935 | erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132 -33000 ekin = 0.0639211300031737 | erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964 -34000 ekin = 0.0586055597942697 | erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077 -35000 ekin = 0.0537715085522448 | erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055 -36000 ekin = 0.0494895953267295 | erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307 -37000 ekin = 0.0458351949408502 | erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005 -38000 ekin = 0.0428869588018996 | erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787 -39000 ekin = 0.0407237982125063 | erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953 -40000 ekin = 0.0394205547756063 | erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294 -41000 ekin = 0.0390427256108178 | erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092 -42000 ekin = 0.0396407506458889 | erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894 -43000 ekin = 0.0412444930542012 | erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848 -44000 ekin = 0.0438586280729573 | erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826 -45000 ekin = 0.0474596621514809 | erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876 -46000 ekin = 0.0519951857190001 | erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997 -47000 ekin = 0.0573856747188828 | erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174 -48000 ekin = 0.0635286843628562 | erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396 -49000 ekin = 0.0703046735384702 | erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642 -50000 ekin = 0.0775831019852491 | erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891 -51000 ekin = 0.0852270843840623 | erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132 -52000 ekin = 0.0930950223446157 | erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346 -53000 ekin = 0.101038429252411 | erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534 -54000 ekin = 0.108896540979999 | erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696 -55000 ekin = 0.116489881625605 | erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836 -56000 ekin = 0.12361610349128 | erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954 -57000 ekin = 0.130051530400511 | erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047 -58000 ekin = 0.135560625192868 | erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105 -59000 ekin = 0.13991335082652 | erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115 -60000 ekin = 0.142907875045205 | erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063 -61000 ekin = 0.144394224776987 | erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941 -62000 ekin = 0.14429400378525 | erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748 -63000 ekin = 0.142612256997681 | erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049 -64000 ekin = 0.139439544726489 | erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187 -65000 ekin = 0.134944526553205 | erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861 -66000 ekin = 0.129359146357915 | erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534 -67000 ekin = 0.122959458763979 | erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229 -68000 ekin = 0.116045210525348 | erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967 -69000 ekin = 0.108920722072196 | erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758 -70000 ekin = 0.10187874072944 | erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608 -71000 ekin = 0.0951880561483024 | erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519 -72000 ekin = 0.0890849677261225 | erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489 -73000 ekin = 0.0837682427021172 | erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851 -74000 ekin = 0.0793969849743902 | erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574 -75000 ekin = 0.0760907865069309 | erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867 -76000 ekin = 0.073931583490861 | erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787 -77000 ekin = 0.0729667273608691 | erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913 -78000 ekin = 0.0732128655080132 | erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039 -79000 ekin = 0.0746602878351816 | erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154 -80000 ekin = 0.0772774298946258 | erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925 -81000 ekin = 0.0810152396747851 | erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932 -82000 ekin = 0.0858111278281503 | erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361 -83000 ekin = 0.0915922459207823 | erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375 -84000 ekin = 0.0982778862655832 | erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364 -85000 ekin = 0.105780875252437 | erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336 -86000 ekin = 0.114007936320836 | erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299 -87000 ekin = 0.122859117093393 | erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264 -88000 ekin = 0.132226490250757 | erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237 -89000 ekin = 0.141992430435586 | erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231 -90000 ekin = 0.152027823849156 | erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925 -91000 ekin = 0.162190574344531 | erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301 -92000 ekin = 0.172324730223634 | erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387 -93000 ekin = 0.182260479602882 | erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505 -94000 ekin = 0.19181516642483 | erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654 -95000 ekin = 0.200795384590157 | erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834 -96000 ekin = 0.209000133284529 | erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038 -97000 ekin = 0.216224974983237 | erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265 -98000 ekin = 0.222267131485539 | erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051 -99000 ekin = 0.226931474008825 | erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767 -100000 ekin = 0.230037392185109 | erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033 -101000 ekin = 0.231426538774162 | erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302 -102000 ekin = 0.230971416185847 | erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565 -103000 ekin = 0.228584676860608 | erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814 -104000 ekin = 0.224228843046253 | erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039 -105000 ekin = 0.217925953180068 | erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228 -106000 ekin = 0.209766205881383 | erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371 -107000 ekin = 0.199914663118832 | erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458 -108000 ekin = 0.188614735690438 | erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482 -109000 ekin = 0.176187061060969 | erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244 -110000 ekin = 0.163022626611269 | erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334 -111000 ekin = 0.149569382110055 | erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172 -112000 ekin = 0.136312261124298 | erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967 -113000 ekin = 0.123747404857111 | erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735 -114000 ekin = 0.112352324429236 | erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496 -115000 ekin = 0.102554569787019 | erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268 -116000 ekin = 0.094702004709198 | erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067 -117000 ekin = 0.0890378681933156 | erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902 -118000 ekin = 0.0856833736304911 | erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778 -119000 ekin = 0.0846297171115028 | erot = 0.809878764033866 | epot = -15.5120225162146 | etot = -14.6175140350693 -120000 ekin = 0.0857402026933537 | erot = 0.782987649503194 | epot = -15.4862418872603 | etot = -14.6175140350638 -121000 ekin = 0.0887619781646647 | erot = 0.753100709617513 | epot = -15.4593767228421 | etot = -14.61751403506 -122000 ekin = 0.0933458418333701 | erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564 -123000 ekin = 0.0990718975136712 | erot = 0.686027198351099 | epot = -15.4026131309163 | etot = -14.6175140350515 -124000 ekin = 0.10547856753477 | erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442 -125000 ekin = 0.112092583657157 | erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331 -126000 ekin = 0.118457948669929 | erot = 0.575069793126885 | epot = -15.3110417768148 | etot = -14.6175140350179 -127000 ekin = 0.12416235209736 | erot = 0.537737821904032 | epot = -15.2794142089994 | etot = -14.617514034998 -128000 ekin = 0.12886000047466 | erot = 0.50129966007338 | epot = -15.2476736955216 | etot = -14.6175140349735 -129000 ekin = 0.132290197680968 | erot = 0.466386755141928 | epot = -15.2161909877676 | etot = -14.6175140349447 -130000 ekin = 0.134291248322799 | erot = 0.433600287194598 | epot = -15.1854055704295 | etot = -14.6175140349121 -131000 ekin = 0.134809368078731 | erot = 0.403494917850824 | epot = -15.1558183208059 | etot = -14.6175140348763 -132000 ekin = 0.133902311412609 | erot = 0.376564532721137 | epot = -15.1279808789722 | etot = -14.6175140348384 -133000 ekin = 0.131737425949523 | erot = 0.35323055944927 | epot = -15.102482020198 | etot = -14.6175140347992 -134000 ekin = 0.128583872249503 | erot = 0.333833200744645 | epot = -15.0799311077543 | etot = -14.6175140347601 -135000 ekin = 0.124798858318881 | erot = 0.318625678761018 | epot = -15.0609385718023 | etot = -14.6175140347224 -136000 ekin = 0.120807966950657 | erot = 0.307771366705204 | epot = -15.0460933683435 | etot = -14.6175140346876 -137000 ekin = 0.117080018573046 | erot = 0.301343503849178 | epot = -15.0359375570798 | etot = -14.6175140346576 -138000 ekin = 0.11409740445119 | erot = 0.299327064918184 | epot = -15.0309385040035 | etot = -14.6175140346342 -139000 ekin = 0.112323403877017 | erot = 0.30162229304682 | epot = -15.0314597315429 | etot = -14.6175140346191 -140000 ekin = 0.112168587316825 | erot = 0.308049410073269 | epot = -15.0377320320041 | etot = -14.617514034614 -141000 ekin = 0.113958896787242 | erot = 0.318354084563179 | epot = -15.0498270159708 | etot = -14.6175140346204 -142000 ekin = 0.117908250109871 | erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391 -143000 ekin = 0.124098500240005 | erot = 0.349241744869171 | epot = -15.0908542797795 | etot = -14.6175140346704 -144000 ekin = 0.132469049162189 | erot = 0.368998042344344 | epot = -15.1189811262203 | etot = -14.6175140347138 -145000 ekin = 0.142817534773286 | erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681 -146000 ekin = 0.154812002594074 | erot = 0.414692148539669 | epot = -15.1870181859652 | etot = -14.6175140348314 -147000 ekin = 0.168013608208222 | erot = 0.439534147564146 | epot = -15.2250617906734 | etot = -14.617514034901 -148000 ekin = 0.181907755044263 | erot = 0.464930715993231 | epot = -15.2643525060114 | etot = -14.617514034974 -149000 ekin = 0.195940689918476 | erot = 0.490282644231627 | epot = -15.303737369197 | etot = -14.6175140350469 -150000 ekin = 0.209558115498224 | erot = 0.514991307803342 | epot = -15.3420634584183 | etot = -14.6175140351167 -151000 ekin = 0.222242375358764 | erot = 0.538472447670959 | epot = -15.37822885821 | etot = -14.6175140351803 -152000 ekin = 0.233545181100908 | erot = 0.560170967505261 | epot = -15.4112301838413 | etot = -14.6175140352351 -153000 ekin = 0.243113638171877 | erot = 0.579575715964384 | epot = -15.4402033894153 | etot = -14.6175140352791 -154000 ekin = 0.250708030719506 | erot = 0.596234520730852 | epot = -15.4644565867613 | etot = -14.617514035311 -155000 ekin = 0.256210874594867 | erot = 0.60976818504912 | epot = -15.4834930949737 | etot = -14.6175140353297 -156000 ekin = 0.259627463842678 | erot = 0.619882772314523 | epot = -15.4970242714926 | etot = -14.6175140353354 -157000 ekin = 0.261078756733762 | erot = 0.626379517381851 | epot = -15.5049723094439 | etot = -14.6175140353283 -158000 ekin = 0.260787877594799 | erot = 0.629161788909728 | epot = -15.5074637018138 | etot = -14.6175140353093 -159000 ekin = 0.259061752299363 | erot = 0.628238692725143 | epot = -15.5048144803044 | etot = -14.6175140352799 -160000 ekin = 0.256269476947947 | erot = 0.623725097357694 | epot = -15.4975086095473 | etot = -14.6175140352416 -161000 ekin = 0.252818974262676 | erot = 0.615838055764808 | epot = -15.486171065224 | etot = -14.6175140351965 -162000 ekin = 0.249133354780831 | erot = 0.604889772113657 | epot = -15.471537162041 | etot = -14.6175140351465 -163000 ekin = 0.245628201594069 | erot = 0.591277407065719 | epot = -15.4544196437535 | etot = -14.6175140350937 -164000 ekin = 0.242690765770497 | erot = 0.575470125399849 | epot = -15.4356749262106 | etot = -14.6175140350402 -165000 ekin = 0.240661818237638 | erot = 0.557993868663582 | epot = -15.4161697218892 | etot = -14.617514034988 -166000 ekin = 0.239820672159809 | erot = 0.53941438884916 | epot = -15.3967490959478 | etot = -14.6175140349388 -167000 ekin = 0.240373682616981 | erot = 0.520319112884548 | epot = -15.3782068303959 | etot = -14.6175140348944 -168000 ekin = 0.24244635767337 | erot = 0.501298426047094 | epot = -15.3612588185766 | etot = -14.6175140348562 -169000 ekin = 0.246079081489486 | erot = 0.482926967022081 | epot = -15.3465200833369 | etot = -14.6175140348253 -170000 ekin = 0.251226355670601 | erot = 0.465745518941346 | epot = -15.3344859094148 | etot = -14.6175140348028 -171000 ekin = 0.257759407502439 | erot = 0.450244072412675 | epot = -15.3255175147044 | etot = -14.6175140347893 -172000 ekin = 0.265471962314995 | erot = 0.43684655757276 | epot = -15.3198325546728 | etot = -14.617514034785 -173000 ekin = 0.274088992052566 | erot = 0.425897760802307 | epot = -15.317500787645 | etot = -14.6175140347901 -174000 ekin = 0.283278228107989 | erot = 0.417652965987653 | epot = -15.3184452288998 | etot = -14.6175140348041 -175000 ekin = 0.292664164217049 | erot = 0.41227065206718 | epot = -15.3224488511106 | etot = -14.6175140348264 -176000 ekin = 0.301844276743974 | erot = 0.409808663993543 | epot = -15.3291669755933 | etot = -14.6175140348558 -177000 ekin = 0.310407103277722 | erot = 0.410224178773613 | epot = -15.338145316942 | etot = -14.6175140348907 -178000 ekin = 0.317951707448459 | erot = 0.413377690533319 | epot = -15.3488434329112 | etot = -14.6175140349295 -179000 ekin = 0.324107901131331 | erot = 0.419041092199345 | epot = -15.3606630283007 | etot = -14.61751403497 -180000 ekin = 0.328556397748226 | erot = 0.426909726007329 | epot = -15.3729801587658 | etot = -14.6175140350103 -181000 ekin = 0.331047834153872 | erot = 0.436618006902467 | epot = -15.3851798761041 | etot = -14.6175140350478 -182000 ekin = 0.331419420114469 | erot = 0.447757936314679 | epot = -15.3966913915095 | etot = -14.6175140350803 -183000 ekin = 0.32960779233749 | erot = 0.459899520065503 | epot = -15.4070213475091 | etot = -14.6175140351061 -184000 ekin = 0.325656516855028 | erot = 0.472611792133139 | epot = -15.4157823441118 | etot = -14.6175140351236 -185000 ekin = 0.319716934487211 | erot = 0.485483030927449 | epot = -15.4227140005469 | etot = -14.6175140351322 -186000 ekin = 0.312041347782212 | erot = 0.498138700398001 | epot = -15.4276940833121 | etot = -14.6175140351319 -187000 ekin = 0.302968200961153 | erot = 0.510255791848845 | epot = -15.4307380279334 | etot = -14.6175140351234 -188000 ekin = 0.292899787356355 | erot = 0.5215725520513 | epot = -15.4319863745157 | etot = -14.6175140351081 -189000 ekin = 0.282274048055605 | erot = 0.531893031493143 | epot = -15.4316811146372 | etot = -14.6175140350884 -190000 ekin = 0.271533034588949 | erot = 0.541086413296656 | epot = -15.4301334829521 | etot = -14.6175140350665 -191000 ekin = 0.261091384545176 | erot = 0.549081610185661 | epot = -15.4276870297757 | etot = -14.6175140350448 -192000 ekin = 0.251308489707993 | erot = 0.555858063434326 | epot = -15.4246805881679 | etot = -14.6175140350256 -193000 ekin = 0.242467771119499 | erot = 0.561433978654792 | epot = -15.4214157847846 | etot = -14.6175140350103 -194000 ekin = 0.234765581624083 | erot = 0.565853352187983 | epot = -15.4181329688119 | etot = -14.6175140349998 -195000 ekin = 0.228310848060933 | erot = 0.569173077812972 | epot = -15.414997960868 | etot = -14.6175140349941 -196000 ekin = 0.223134890549791 | erot = 0.571451208607789 | epot = -15.4121001341501 | etot = -14.6175140349925 -197000 ekin = 0.219209242155479 | erot = 0.572737138234515 | epot = -15.4094604153842 | etot = -14.6175140349942 -198000 ekin = 0.216468062808567 | erot = 0.573064123809139 | epot = -15.4070462216157 | etot = -14.6175140349979 -199000 ekin = 0.214831137522102 | erot = 0.572444258405115 | epot = -15.4047894309295 | etot = -14.6175140350023 -200000 ekin = 0.214223573901692 | erot = 0.570865760664587 | epot = -15.402603369573 | etot = -14.6175140350067 -201000 ekin = 0.214589119166338 | erot = 0.568292309388425 | epot = -15.4003954635655 | etot = -14.6175140350107 -202000 ekin = 0.215895325601886 | erot = 0.564664121435213 | epot = -15.3980734820515 | etot = -14.6175140350144 -203000 ekin = 0.218130347569574 | erot = 0.559900543320399 | epot = -15.3955449259083 | etot = -14.6175140350184 -204000 ekin = 0.221292667473328 | erot = 0.553904074219809 | epot = -15.3927107767163 | etot = -14.6175140350232 -205000 ekin = 0.225376258610291 | erot = 0.546565915590086 | epot = -15.3894562092301 | etot = -14.6175140350297 -206000 ekin = 0.230354397528691 | erot = 0.537773288685104 | epot = -15.3856417212522 | etot = -14.6175140350384 -207000 ekin = 0.236165428414371 | erot = 0.527418806931578 | epot = -15.381098270395 | etot = -14.617514035049 -208000 ekin = 0.242703261860097 | erot = 0.515412077176742 | epot = -15.3756293740978 | etot = -14.617514035061 -209000 ekin = 0.249814382549771 | erot = 0.501693407692904 | epot = -15.3690218253158 | etot = -14.6175140350732 -210000 ekin = 0.257301864855487 | erot = 0.486249049966601 | epot = -15.3610649499058 | etot = -14.6175140350838 -211000 ekin = 0.264935635394205 | erot = 0.469126912721255 | epot = -15.3515765832064 | etot = -14.6175140350909 -212000 ekin = 0.272467183646432 | erot = 0.450451153648385 | epot = -15.3404323723875 | etot = -14.6175140350927 -213000 ekin = 0.279646306736913 | erot = 0.43043370267778 | epot = -15.3275940445023 | etot = -14.6175140350876 -214000 ekin = 0.2862376112769 | erot = 0.409381288017335 | epot = -15.3131329343688 | etot = -14.6175140350746 -215000 ekin = 0.292034643872931 | erot = 0.387696263733716 | epot = -15.29724494266 | etot = -14.6175140350534 -216000 ekin = 0.296870258153004 | erot = 0.365870567410597 | epot = -15.2802548605881 | etot = -14.6175140350245 -217000 ekin = 0.300622666325324 | erot = 0.344472695101548 | epot = -15.2626093964159 | etot = -14.617514034989 -218000 ekin = 0.303217269541565 | erot = 0.324128407396833 | epot = -15.2448597118871 | etot = -14.6175140349487 -219000 ekin = 0.30462484391226 | erot = 0.305496496150472 | epot = -15.2276353749682 | etot = -14.6175140349055 -220000 ekin = 0.304856982074418 | erot = 0.28924122167423 | epot = -15.2116122386105 | etot = -14.6175140348619 -221000 ekin = 0.303959749544728 | erot = 0.276003133760621 | epot = -15.1974769181254 | etot = -14.61751403482 -222000 ekin = 0.302006434071344 | erot = 0.266369862263784 | epot = -15.1858903311172 | etot = -14.6175140347821 -223000 ekin = 0.299090105491097 | erot = 0.260848208952983 | epot = -15.1774523491944 | etot = -14.6175140347503 -224000 ekin = 0.295316503745814 | erot = 0.259838588555869 | epot = -15.172669127028 | etot = -14.6175140347263 -225000 ekin = 0.290797600318129 | erot = 0.263612591734552 | epot = -15.1719242267643 | etot = -14.6175140347116 -226000 ekin = 0.285646103233329 | erot = 0.272294318079252 | epot = -15.1754544560199 | etot = -14.6175140347073 -227000 ekin = 0.27997101868972 | erot = 0.285846075010759 | epot = -15.1833311284149 | etot = -14.6175140347144 -228000 ekin = 0.273874374728189 | erot = 0.30405906911905 | epot = -15.1954474785805 | etot = -14.6175140347332 -229000 ekin = 0.267449174160499 | erot = 0.326549807965651 | epot = -15.2115130168897 | etot = -14.6175140347636 -230000 ekin = 0.260778614119454 | erot = 0.352763004039823 | epot = -15.2310556529641 | etot = -14.6175140348048 -231000 ekin = 0.253936564977397 | erot = 0.381981763344756 | epot = -15.2534323631777 | etot = -14.6175140348555 -232000 ekin = 0.246989230842658 | erot = 0.413345683736729 | epot = -15.2778489494936 | etot = -14.6175140349142 -233000 ekin = 0.239997814735999 | erot = 0.445877135783826 | epot = -15.3033889854983 | etot = -14.6175140349785 -234000 ekin = 0.233021891669954 | erot = 0.478515439398985 | epot = -15.3290513661143 | etot = -14.6175140350454 -235000 ekin = 0.226123071286447 | erot = 0.510157919201476 | epot = -15.3537950255997 | etot = -14.6175140351118 -236000 ekin = 0.219368436952772 | erot = 0.539706010633882 | epot = -15.3765884827611 | etot = -14.6175140351745 -237000 ekin = 0.212833212708605 | erot = 0.566113832023257 | epot = -15.3964610799619 | etot = -14.61751403523 -238000 ekin = 0.206602165162868 | erot = 0.588436180449293 | epot = -15.4125523808878 | etot = -14.6175140352756 -239000 ekin = 0.200769360307751 | erot = 0.605872583258375 | epot = -15.4241559788754 | etot = -14.6175140353093 -240000 ekin = 0.195436190928629 | erot = 0.617803458377821 | epot = -15.4307536846357 | etot = -14.6175140353292 -241000 ekin = 0.190707920284747 | erot = 0.623817360380854 | epot = -15.4320393160006 | etot = -14.617514035335 -242000 ekin = 0.186689132524139 | erot = 0.623726737659663 | epot = -15.4279299055104 | etot = -14.6175140353266 -243000 ekin = 0.183478880874974 | erot = 0.617571857376276 | epot = -15.4185647735561 | etot = -14.6175140353049 -244000 ekin = 0.18116616676021 | erot = 0.605612923712308 | epot = -15.4042931257437 | etot = -14.6175140352712 -245000 ekin = 0.179826690516149 | erot = 0.588311983397651 | epot = -15.3856527091413 | etot = -14.6175140352275 -246000 ekin = 0.17952147334509 | erot = 0.566306329739293 | epot = -15.3633418382601 | etot = -14.6175140351757 -247000 ekin = 0.180297726609518 | erot = 0.540375528723556 | epot = -15.3381872904514 | etot = -14.6175140351183 -248000 ekin = 0.182192022181396 | erot = 0.511404282991674 | epot = -15.3111103402302 | etot = -14.6175140350572 -249000 ekin = 0.185235475059317 | erot = 0.480343275337862 | epot = -15.2830927853916 | etot = -14.6175140349945 -250000 ekin = 0.189460324578836 | erot = 0.448169956262068 | epot = -15.255144315773 | etot = -14.6175140349321 -251000 ekin = 0.194907020012373 | erot = 0.415851007132876 | epot = -15.228272062017 | etot = -14.6175140348717 -252000 ekin = 0.201630699423839 | erot = 0.384307951122292 | epot = -15.2034526853611 | etot = -14.617514034815 -253000 ekin = 0.20970581525618 | erot = 0.354387113740114 | epot = -15.1816069637594 | etot = -14.6175140347631 -254000 ekin = 0.219227629547435 | erot = 0.326834860919777 | epot = -15.1635765251848 | etot = -14.6175140347176 -255000 ekin = 0.230309407957435 | erot = 0.302278768995732 | epot = -15.1501022116327 | etot = -14.6175140346795 -256000 ekin = 0.243074422922269 | erot = 0.281215109558699 | epot = -15.141803567131 | etot = -14.61751403465 -257000 ekin = 0.257642364630155 | erot = 0.264002762946071 | epot = -15.1391591622066 | etot = -14.6175140346303 -258000 ekin = 0.27411046110411 | erot = 0.250863404057696 | epot = -15.1424878997833 | etot = -14.6175140346215 -259000 ekin = 0.292530483429778 | erot = 0.241887528333028 | epot = -15.1519320463872 | etot = -14.6175140346244 -260000 ekin = 0.312883750215132 | erot = 0.23704560099139 | epot = -15.1674433858462 | etot = -14.6175140346397 -261000 ekin = 0.335057071666337 | erot = 0.236203324625287 | epot = -15.1887744309592 | etot = -14.6175140346676 -262000 ekin = 0.358823075933478 | erot = 0.239139750884219 | epot = -15.2154768615253 | etot = -14.6175140347076 -263000 ekin = 0.383828346059002 | erot = 0.245566753569579 | epot = -15.2469091343872 | etot = -14.6175140347586 -264000 ekin = 0.409592161639953 | erot = 0.255148290958821 | epot = -15.2822544874178 | etot = -14.617514034819 -265000 ekin = 0.435517425640971 | erot = 0.267517972446788 | epot = -15.3205494329742 | etot = -14.6175140348864 -266000 ekin = 0.460913759434669 | erot = 0.282293742227945 | epot = -15.3607215366204 | etot = -14.6175140349578 -267000 ekin = 0.485031075313803 | erot = 0.299088986461064 | epot = -15.4016340968052 | etot = -14.6175140350303 -268000 ekin = 0.50710051747369 | erot = 0.317519986656959 | epot = -15.4421345392314 | etot = -14.6175140351007 -269000 ekin = 0.526378761163567 | erot = 0.337210258003277 | epot = -15.481103054333 | etot = -14.6175140351661 -270000 ekin = 0.542191399557179 | erot = 0.357792786170331 | epot = -15.5174982209515 | etot = -14.617514035224 -271000 ekin = 0.55397150127531 | erot = 0.37891139471306 | epot = -15.5503969312606 | etot = -14.6175140352722 -272000 ekin = 0.561290243476898 | erot = 0.40022238743361 | epot = -15.5790266662199 | etot = -14.6175140353094 -273000 ekin = 0.563877614617904 | erot = 0.42139725004376 | epot = -15.6027888999963 | etot = -14.6175140353346 -274000 ekin = 0.561632338447624 | erot = 0.44212667165534 | epot = -15.6212730454506 | etot = -14.6175140353476 -275000 ekin = 0.554621238224451 | erot = 0.462125606775406 | epot = -15.6342608803486 | etot = -14.6175140353487 -276000 ekin = 0.543069132887202 | erot = 0.481138682331976 | epot = -15.6417218505579 | etot = -14.6175140353387 -277000 ekin = 0.527340979965708 | erot = 0.498945052082867 | epot = -15.6438000673675 | etot = -14.6175140353189 -278000 ekin = 0.50791833721729 | erot = 0.515361832413215 | epot = -15.6407942049214 | etot = -14.6175140352909 -279000 ekin = 0.485372319601928 | erot = 0.530245473601801 | epot = -15.6331318284601 | etot = -14.6175140352564 -280000 ekin = 0.460335116506523 | erot = 0.543490744711177 | epot = -15.6213398964351 | etot = -14.6175140352174 -281000 ekin = 0.433471859960465 | erot = 0.555027349456908 | epot = -15.6060132445935 | etot = -14.6175140351761 -282000 ekin = 0.405454262480516 | erot = 0.56481448000714 | epot = -15.5877827776223 | etot = -14.6175140351346 -283000 ekin = 0.376937038993425 | erot = 0.572833827993367 | epot = -15.5672849020813 | etot = -14.6175140350945 -284000 ekin = 0.34853774796245 | erot = 0.57908171193117 | epot = -15.5451334949501 | etot = -14.6175140350565 -285000 ekin = 0.320820372083186 | erot = 0.583561068647179 | epot = -15.5218954757531 | etot = -14.6175140350227 -286000 ekin = 0.294282726921471 | erot = 0.586274110946644 | epot = -15.4980708728619 | etot = -14.6175140349938 -287000 ekin = 0.269347634013377 | erot = 0.587216475910743 | epot = -15.4740781448946 | etot = -14.6175140349705 -288000 ekin = 0.24635770446757 | erot = 0.586373659773426 | epot = -15.450245399194 | etot = -14.6175140349531 -289000 ekin = 0.22557352214574 | erot = 0.583720426232605 | epot = -15.4268079833199 | etot = -14.6175140349415 -290000 ekin = 0.2071749628185 | erot = 0.579223657449731 | epot = -15.4039126552032 | etot = -14.6175140349349 -291000 ekin = 0.191265313940318 | erot = 0.572848780864004 | epot = -15.3816281297367 | etot = -14.6175140349324 -292000 ekin = 0.177877757396561 | erot = 0.564569470033125 | epot = -15.3599612623625 | etot = -14.6175140349328 -293000 ekin = 0.166983649288562 | erot = 0.554379837682064 | epot = -15.3388775219052 | etot = -14.6175140349346 -294000 ekin = 0.158501898150816 | erot = 0.542307895558441 | epot = -15.3183238286455 | etot = -14.6175140349363 -295000 ekin = 0.152308641379775 | erot = 0.528428741575586 | epot = -15.2982514178919 | etot = -14.6175140349366 -296000 ekin = 0.148246390134261 | erot = 0.512875830575391 | epot = -15.278636255644 | etot = -14.6175140349344 -297000 ekin = 0.146131889948849 | erot = 0.495848833633677 | epot = -15.2594947585116 | etot = -14.6175140349291 -298000 ekin = 0.145762142540935 | erot = 0.477616979343651 | epot = -15.2408931568052 | etot = -14.6175140349206 -299000 ekin = 0.146918339842694 | erot = 0.45851732797416 | epot = -15.2229497027261 | etot = -14.6175140349092 -300000 ekin = 0.149367830718072 | erot = 0.438948042711665 | epot = -15.2058299083253 | etot = -14.6175140348956 -301000 ekin = 0.152864610234037 | erot = 0.419357266833116 | epot = -15.1897359119478 | etot = -14.6175140348806 -302000 ekin = 0.157149122640173 | erot = 0.400228590597456 | epot = -15.1748917481032 | etot = -14.6175140348656 -303000 ekin = 0.161948347719037 | erot = 0.382064246006854 | epot = -15.1615266285773 | etot = -14.6175140348514 -304000 ekin = 0.166977167327442 | erot = 0.365367110078576 | epot = -15.1498583122451 | etot = -14.617514034839 -305000 ekin = 0.171941885875878 | erot = 0.350622387001197 | epot = -15.1400783077066 | etot = -14.6175140348295 -306000 ekin = 0.17654652269687 | erot = 0.338279561363739 | epot = -15.1323401188837 | etot = -14.6175140348231 -307000 ekin = 0.180502080572199 | erot = 0.328734935091342 | epot = -15.126751050484 | etot = -14.6175140348204 -308000 ekin = 0.183539117579255 | erot = 0.322315068517902 | epot = -15.1233682209184 | etot = -14.6175140348212 -309000 ekin = 0.185422589168818 | erot = 0.319261135180292 | epot = -15.1221977591747 | etot = -14.6175140348256 -310000 ekin = 0.185968382525486 | erot = 0.319714556777639 | epot = -15.1231969741363 | etot = -14.6175140348331 -311000 ekin = 0.185060444471757 | erot = 0.323704474532877 | epot = -15.1262789538481 | etot = -14.6175140348434 -312000 ekin = 0.182667055699906 | erot = 0.331137883754682 | epot = -15.1313189743106 | etot = -14.617514034856 -313000 ekin = 0.178854671448125 | erot = 0.341793554574352 | epot = -15.1381622608927 | etot = -14.6175140348702 -314000 ekin = 0.173797674113312 | erot = 0.355321045101953 | epot = -15.1466327541008 | etot = -14.6175140348856 -315000 ekin = 0.167782440685997 | erot = 0.371246117950235 | epot = -15.1565425935375 | etot = -14.6175140349012 -316000 ekin = 0.161204347699341 | erot = 0.388983636698412 | epot = -15.1677020193143 | etot = -14.6175140349165 -317000 ekin = 0.154556738723005 | erot = 0.407858516721223 | epot = -15.179929290375 | etot = -14.6175140349308 -318000 ekin = 0.148411457828021 | erot = 0.427134549771537 | epot = -15.1930600425428 | etot = -14.6175140349433 -319000 ekin = 0.143391260343281 | erot = 0.446049980956607 | epot = -15.2069552762534 | etot = -14.6175140349535 -320000 ekin = 0.140135163879396 | erot = 0.463857713006752 | epot = -15.2215069118476 | etot = -14.6175140349615 -321000 ekin = 0.139258496830827 | erot = 0.479867117343613 | epot = -15.2366396491415 | etot = -14.6175140349671 -322000 ekin = 0.141309963686793 | erot = 0.493483840953768 | epot = -15.2523078396114 | etot = -14.6175140349709 -323000 ekin = 0.146728465402056 | erot = 0.504243890594794 | epot = -15.2684863909708 | etot = -14.6175140349739 -324000 ekin = 0.155802740978481 | erot = 0.511838753068078 | epot = -15.285155529024 | etot = -14.6175140349775 -325000 ekin = 0.168637192339767 | erot = 0.516129344219425 | epot = -15.3022805715425 | etot = -14.6175140349833 -326000 ekin = 0.185127492740946 | erot = 0.517147991936385 | epot = -15.3197895196698 | etot = -14.6175140349924 -327000 ekin = 0.204949583925484 | erot = 0.51508915511157 | epot = -15.3375527740431 | etot = -14.6175140350061 -328000 ekin = 0.227565145376643 | erot = 0.510290835144336 | epot = -15.3553700155452 | etot = -14.6175140350242 -329000 ekin = 0.252245305622049 | erot = 0.503209396460757 | epot = -15.372968737129 | etot = -14.6175140350462 -330000 ekin = 0.278112223739094 | erot = 0.494390678507019 | epot = -15.3900169373162 | etot = -14.6175140350701 -331000 ekin = 0.304195517645128 | erot = 0.48443992761456 | epot = -15.4061494803532 | etot = -14.6175140350935 -332000 ekin = 0.329497983392816 | erot = 0.473992405219049 | epot = -15.4210044237254 | etot = -14.6175140351136 -333000 ekin = 0.353063353198652 | erot = 0.463685785195841 | epot = -15.4342631735224 | etot = -14.6175140351279 -334000 ekin = 0.374038491016672 | erot = 0.454134842083235 | epot = -15.4456873682343 | etot = -14.6175140351344 -335000 ekin = 0.391723520500374 | erot = 0.445908562625435 | epot = -15.4551461182583 | etot = -14.6175140351325 -336000 ekin = 0.405605581598632 | erot = 0.439509690040463 | epot = -15.4626293067615 | etot = -14.6175140351224 -337000 ekin = 0.415374601838237 | erot = 0.435356764652333 | epot = -15.4682454015957 | etot = -14.6175140351051 -338000 ekin = 0.420921997010151 | erot = 0.433768862195292 | epot = -15.4722048942882 | etot = -14.6175140350828 -339000 ekin = 0.422325110447546 | erot = 0.43495337621205 | epot = -15.4747925217174 | etot = -14.6175140350578 -340000 ekin = 0.419821259880477 | erot = 0.438997304560058 | epot = -15.4763325994731 | etot = -14.6175140350326 -341000 ekin = 0.413775534581175 | erot = 0.44586257358568 | epot = -15.4771521431765 | etot = -14.6175140350096 -342000 ekin = 0.404646174020876 | erot = 0.455385967573906 | epot = -15.4775461765857 | etot = -14.6175140349909 -343000 ekin = 0.392950705832838 | erot = 0.467284215126923 | epot = -15.4777489559374 | etot = -14.6175140349776 -344000 ekin = 0.379235231728912 | erot = 0.481164689425971 | epot = -15.4779139561254 | etot = -14.6175140349705 -345000 ekin = 0.364048459933183 | erot = 0.496541967294209 | epot = -15.4781044621969 | etot = -14.6175140349695 -346000 ekin = 0.347921358320347 | erot = 0.512860132815035 | epot = -15.478295526109 | etot = -14.6175140349736 -347000 ekin = 0.331352665808157 | erot = 0.529520204053152 | epot = -15.4783869048429 | etot = -14.6175140349816 -348000 ekin = 0.314799955036598 | erot = 0.545911447469195 | epot = -15.4782254374972 | etot = -14.6175140349914 -349000 ekin = 0.298675493175313 | erot = 0.561444708834118 | epot = -15.4776342370104 | etot = -14.617514035001 -350000 ekin = 0.283345815520902 | erot = 0.575585348316022 | epot = -15.4764451988451 | etot = -14.6175140350082 -351000 ekin = 0.269133730327555 | erot = 0.587883045339148 | epot = -15.474530810678 | etot = -14.6175140350113 -352000 ekin = 0.256321431305235 | erot = 0.597995738138075 | epot = -15.4718312044524 | etot = -14.6175140350091 -353000 ekin = 0.245153509654402 | erot = 0.605705335206248 | epot = -15.4683728798615 | etot = -14.6175140350009 -354000 ekin = 0.235838910986199 | erot = 0.610923562934513 | epot = -15.4642765089078 | etot = -14.6175140349871 -355000 ekin = 0.228551231300299 | erot = 0.613687305425488 | epot = -15.4597525716945 | etot = -14.6175140349687 -356000 ekin = 0.223427131306872 | erot = 0.614143902824619 | epot = -15.4550850690789 | etot = -14.6175140349474 -357000 ekin = 0.220563006917723 | erot = 0.612527933401769 | epot = -15.4506049752447 | etot = -14.6175140349252 -358000 ekin = 0.220010333197538 | erot = 0.60913185554413 | epot = -15.4466562236462 | etot = -14.6175140349045 -359000 ekin = 0.221770268739923 | erot = 0.604273418957614 | epot = -15.4435577225855 | etot = -14.6175140348879 -360000 ekin = 0.225788163653265 | erot = 0.59826292557133 | epot = -15.4415651241022 | etot = -14.6175140348776 -361000 ekin = 0.231948578437353 | erot = 0.591373251984939 | epot = -15.4408358652976 | etot = -14.6175140348753 -362000 ekin = 0.240071331018014 | erot = 0.583815109039721 | epot = -15.4414004749402 | etot = -14.6175140348825 -363000 ekin = 0.249908988057748 | erot = 0.575719406612921 | epot = -15.4431424295704 | etot = -14.6175140348997 -364000 ekin = 0.261146140581928 | erot = 0.567127906486825 | epot = -15.4457880819959 | etot = -14.6175140349271 -365000 ekin = 0.273400773645737 | erot = 0.557992653605887 | epot = -15.4489074622157 | etot = -14.6175140349641 -366000 ekin = 0.286228056503698 | erot = 0.548184015759201 | epot = -15.451926107272 | etot = -14.6175140350091 -367000 ekin = 0.299126926925929 | erot = 0.537506547612545 | epot = -15.4541475095989 | etot = -14.6175140350605 -368000 ekin = 0.311549892638321 | erot = 0.525721330953661 | epot = -15.4547852587075 | etot = -14.6175140351155 -369000 ekin = 0.322916493342089 | erot = 0.512572942756051 | epot = -15.4530034712696 | etot = -14.6175140351714 -370000 ekin = 0.332630833323947 | erot = 0.497818805483414 | epot = -15.4479636740324 | etot = -14.617514035225 -371000 ekin = 0.340103492446085 | erot = 0.481258447418289 | epot = -15.4388759751373 | etot = -14.6175140352729 -372000 ekin = 0.344777943663694 | erot = 0.462760223985889 | epot = -15.4250522029613 | etot = -14.6175140353117 -373000 ekin = 0.346161332161625 | erot = 0.442283380419747 | epot = -15.4059587479197 | etot = -14.6175140353383 -374000 ekin = 0.34385906298025 | erot = 0.419893962768399 | epot = -15.3812670610983 | etot = -14.6175140353497 -375000 ekin = 0.337612023151115 | erot = 0.395773904237539 | epot = -15.3508999627315 | etot = -14.6175140353429 -376000 ekin = 0.327334336193325 | erot = 0.370223433837622 | epot = -15.3150718053467 | etot = -14.6175140353157 -377000 ekin = 0.313148263712678 | erot = 0.343657545338106 | epot = -15.2743198443178 | etot = -14.617514035267 -378000 ekin = 0.295411338277493 | erot = 0.31659745453892 | epot = -15.2295228280126 | etot = -14.6175140351962 -379000 ekin = 0.274729408510339 | erot = 0.289657740940279 | epot = -15.1819011845556 | etot = -14.617514035105 -380000 ekin = 0.251948675267282 | erot = 0.26352941405552 | epot = -15.132992124319 | etot = -14.6175140349962 -381000 ekin = 0.228120837035132 | erot = 0.238958749468289 | epot = -15.0845936213795 | etot = -14.617514034876 -382000 ekin = 0.204438854506735 | erot = 0.216721270519236 | epot = -15.0386741597777 | etot = -14.6175140347517 -383000 ekin = 0.18214626375543 | erot = 0.197591880984119 | epot = -14.9972521793718 | etot = -14.6175140346322 -384000 ekin = 0.162429780679613 | erot = 0.182311896923878 | epot = -14.9622557121303 | etot = -14.6175140345268 -385000 ekin = 0.14631062212394 | erot = 0.171555128910918 | epot = -14.9353797854786 | etot = -14.6175140344437 -386000 ekin = 0.134552389652524 | erot = 0.165895597224088 | epot = -14.9179620212651 | etot = -14.6175140343885 -387000 ekin = 0.127600986328493 | erot = 0.165779213533709 | epot = -14.910894234226 | etot = -14.6175140343638 -388000 ekin = 0.125565151523076 | erot = 0.171500950984482 | epot = -14.9145801368766 | etot = -14.617514034369 -389000 ekin = 0.128237001096944 | erot = 0.183188026636168 | epot = -14.9289390621344 | etot = -14.6175140344012 -390000 ekin = 0.135143637923039 | erot = 0.200788930663258 | epot = -14.9534466030429 | etot = -14.6175140344566 -391000 ekin = 0.145616156499708 | erot = 0.224068074688681 | epot = -14.9871982657188 | etot = -14.6175140345305 -392000 ekin = 0.158862235246441 | erot = 0.252606362172211 | epot = -15.0289826320369 | etot = -14.6175140346182 -393000 ekin = 0.174032087603203 | erot = 0.285808726840186 | epot = -15.0773548491587 | etot = -14.6175140347154 -394000 ekin = 0.190272707003301 | erot = 0.322920107513567 | epot = -15.1307068493349 | etot = -14.617514034818 -395000 ekin = 0.206769905101704 | erot = 0.363051013229015 | epot = -15.1873349532528 | etot = -14.617514034922 -396000 ekin = 0.222780272469859 | erot = 0.405212687948395 | epot = -15.2455069954415 | etot = -14.6175140350232 -397000 ekin = 0.237655698718688 | erot = 0.448360183483404 | epot = -15.30352991732 | etot = -14.6175140351179 -398000 ekin = 0.250862154069842 | erot = 0.491439914330344 | epot = -15.3598161036022 | etot = -14.617514035202 -399000 ekin = 0.26199305595339 | erot = 0.533437059171214 | epot = -15.4129441503972 | etot = -14.6175140352726 -400000 ekin = 0.270776550506873 | erot = 0.573417887950088 | epot = -15.4617084737844 | etot = -14.6175140353274 -401000 ekin = 0.277075831015576 | erot = 0.610562842824445 | epot = -15.505152709206 | etot = -14.6175140353659 -402000 ekin = 0.280882158891411 | erot = 0.644187798759867 | epot = -15.5425839930396 | etot = -14.6175140353883 -403000 ekin = 0.282301228578692 | erot = 0.673752968642393 | epot = -15.5735682326171 | etot = -14.6175140353961 -404000 ekin = 0.281534519811875 | erot = 0.698860907482472 | epot = -15.5979094626856 | etot = -14.6175140353912 -405000 ekin = 0.278857975736601 | erot = 0.719246574878549 | epot = -15.6156185859913 | etot = -14.6175140353761 -406000 ekin = 0.274600555759064 | erot = 0.734763157397056 | epot = -15.6268777485091 | etot = -14.617514035353 -407000 ekin = 0.269124923358215 | erot = 0.745367259285198 | epot = -15.632006217967 | etot = -14.6175140353236 -408000 ekin = 0.262811853165536 | erot = 0.751106276665246 | epot = -15.6314321651198 | etot = -14.617514035289 -409000 ekin = 0.256049112192036 | erot = 0.752109968276093 | epot = -15.6256731157183 | etot = -14.6175140352501 -410000 ekin = 0.249224269809745 | erot = 0.748584332259483 | epot = -15.6153226372765 | etot = -14.6175140352073 -411000 ekin = 0.242720888553536 | erot = 0.740809103918216 | epot = -15.6010440276323 | etot = -14.6175140351606 -412000 ekin = 0.236916379506269 | erot = 0.729136085380601 | epot = -15.5835664999972 | etot = -14.6175140351103 -413000 ekin = 0.232179735243895 | erot = 0.713985498456758 | epot = -15.5636792687577 | etot = -14.6175140350571 -414000 ekin = 0.228867632642548 | erot = 0.69583865258568 | epot = -15.5422203202302 | etot = -14.617514035002 -415000 ekin = 0.227317772308217 | erot = 0.675225695396091 | epot = -15.5200575026511 | etot = -14.6175140349468 -416000 ekin = 0.227838940778023 | erot = 0.652708261105137 | epot = -15.4980612367767 | etot = -14.6175140348936 -417000 ekin = 0.230697970867357 | erot = 0.628857925336153 | epot = -15.4770699310484 | etot = -14.6175140348449 -418000 ekin = 0.236104416121193 | erot = 0.604232291330004 | epot = -15.4578507422545 | etot = -14.6175140348033 -419000 ekin = 0.244194252200952 | erot = 0.579351108945525 | epot = -15.4410593959175 | etot = -14.617514034771 -420000 ekin = 0.255014214169041 | erot = 0.554674986841728 | epot = -15.4272032357609 | etot = -14.6175140347501 -421000 ekin = 0.268508458340882 | erot = 0.530589008737048 | epot = -15.4166115018197 | etot = -14.6175140347417 -422000 ekin = 0.284509119561071 | erot = 0.507392982381401 | epot = -15.4094161366887 | etot = -14.6175140347463 -423000 ekin = 0.302732060427469 | erot = 0.485299248119889 | epot = -15.4055453433107 | etot = -14.6175140347633 -424000 ekin = 0.322778728051863 | erot = 0.464438075671437 | epot = -15.404730838515 | etot = -14.6175140347917 -425000 ekin = 0.344144594922996 | erot = 0.444869796713076 | epot = -15.4065284264653 | etot = -14.6175140348292 -426000 ekin = 0.366234204300256 | erot = 0.426602052984605 | epot = -15.4103502921583 | etot = -14.6175140348734 -427000 ekin = 0.38838239833986 | erot = 0.409609962240836 | epot = -15.415506395502 | etot = -14.6175140349213 -428000 ekin = 0.40988090004737 | erot = 0.393856678092568 | epot = -15.4212516131098 | etot = -14.6175140349698 -429000 ekin = 0.430009061106105 | erot = 0.3793117883821 | epot = -15.4268348845041 | etot = -14.6175140350159 -430000 ekin = 0.448067283635965 | erot = 0.365965282400821 | epot = -15.4315466010937 | etot = -14.6175140350569 -431000 ekin = 0.463411378722737 | erot = 0.353835411175292 | epot = -15.4347608249886 | etot = -14.6175140350906 -432000 ekin = 0.47548594153418 | erot = 0.342969616703626 | epot = -15.4359695933533 | etot = -14.6175140351155 -433000 ekin = 0.483854704020027 | erot = 0.333438714396081 | epot = -15.4348074535467 | etot = -14.6175140351306 -434000 ekin = 0.488225698518024 | erot = 0.325325491782049 | epot = -15.4310652254357 | etot = -14.6175140351357 -435000 ekin = 0.488469615217025 | erot = 0.318709988965525 | epot = -15.4246936393136 | etot = -14.617514035131 -436000 ekin = 0.484629100796627 | erot = 0.313653867974387 | epot = -15.4157970038885 | etot = -14.6175140351175 -437000 ekin = 0.476917712283352 | erot = 0.31018665419048 | epot = -15.4046184015704 | etot = -14.6175140350966 -438000 ekin = 0.465707830234562 | erot = 0.308296241622574 | epot = -15.3915181069269 | etot = -14.6175140350697 -439000 ekin = 0.451507536799618 | erot = 0.307925153770233 | epot = -15.3769467256089 | etot = -14.617514035039 -440000 ekin = 0.434927659012361 | erot = 0.308973010492508 | epot = -15.3614147045112 | etot = -14.6175140350063 -441000 ekin = 0.416641657348261 | erot = 0.311304747383359 | epot = -15.3454604397054 | etot = -14.6175140349738 -442000 ekin = 0.397341542600016 | erot = 0.314762618736227 | epot = -15.3296181962794 | etot = -14.6175140349432 -443000 ekin = 0.377694362714129 | erot = 0.319179725729442 | epot = -15.3143881233595 | etot = -14.617514034916 -444000 ekin = 0.358304425135544 | erot = 0.324393298190371 | epot = -15.3002117582192 | etot = -14.6175140348933 -445000 ekin = 0.339684383334022 | erot = 0.330254911560055 | epot = -15.2874533297701 | etot = -14.617514034876 -446000 ekin = 0.322237701350815 | erot = 0.336636009508868 | epot = -15.2763877457239 | etot = -14.6175140348642 -447000 ekin = 0.306253086582814 | erot = 0.343428242758809 | epot = -15.2671953641995 | etot = -14.6175140348578 -448000 ekin = 0.291909091343174 | erot = 0.350538602021399 | epot = -15.2599617282213 | etot = -14.6175140348568 -449000 ekin = 0.279285717663651 | erot = 0.357880263089595 | epot = -15.254680015614 | etot = -14.6175140348607 -450000 ekin = 0.268379332693091 | erot = 0.365360767817947 | epot = -15.2512541353806 | etot = -14.6175140348695 -451000 ekin = 0.259117719162419 | erot = 0.37286967756099 | epot = -15.2495014316066 | etot = -14.6175140348832 -452000 ekin = 0.251373384973268 | erot = 0.380268095671416 | epot = -15.2491555155463 | etot = -14.6175140349016 -453000 ekin = 0.244974824127447 | erot = 0.38738240236518 | epot = -15.2498712614169 | etot = -14.6175140349242 -454000 ekin = 0.239716691076118 | erot = 0.394004131861865 | epot = -15.2512348578881 | etot = -14.6175140349501 -455000 ekin = 0.235370413814089 | erot = 0.39989714564245 | epot = -15.2527815944341 | etot = -14.6175140349775 -456000 ekin = 0.231696513790491 | erot = 0.404812188424975 | epot = -15.25402273722 | etot = -14.6175140350045 -457000 ekin = 0.228459014432025 | erot = 0.408507709515261 | epot = -15.2544807589758 | etot = -14.6175140350285 -458000 ekin = 0.225441196082393 | erot = 0.410774705624056 | epot = -15.2537299367532 | etot = -14.6175140350468 -459000 ekin = 0.222461018940579 | erot = 0.411462514811907 | epot = -15.2514375688096 | etot = -14.6175140350571 -460000 ekin = 0.219384094438575 | erot = 0.410502136529012 | epot = -15.2474002660254 | etot = -14.6175140350578 -461000 ekin = 0.216132245240139 | erot = 0.407923844132457 | epot = -15.2415701244206 | etot = -14.6175140350481 -462000 ekin = 0.212686361973351 | erot = 0.403866554423602 | epot = -15.2340669514251 | etot = -14.6175140350282 -463000 ekin = 0.209083218482862 | erot = 0.39857748648972 | epot = -15.2251747399718 | etot = -14.6175140349992 -464000 ekin = 0.205406888263765 | erot = 0.392401883856923 | epot = -15.2153228070839 | etot = -14.6175140349632 -465000 ekin = 0.201776197881114 | erot = 0.385763783462 | epot = -15.205054016266 | etot = -14.6175140349229 -466000 ekin = 0.19833013096122 | erot = 0.379139817336891 | epot = -15.1949839831792 | etot = -14.6175140348811 -467000 ekin = 0.19521322401714 | erot = 0.373028711257264 | epot = -15.1857559701149 | etot = -14.6175140348405 -468000 ekin = 0.192562810062132 | erot = 0.367919448414635 | epot = -15.1779962932805 | etot = -14.6175140348037 -469000 ekin = 0.190499545154684 | erot = 0.364261004085321 | epot = -15.1722745840127 | etot = -14.6175140347727 -470000 ekin = 0.189122086032584 | erot = 0.36243618058674 | epot = -15.169072301368 | etot = -14.6175140347487 -471000 ekin = 0.188506156938628 | erot = 0.36274145620712 | epot = -15.1687616478782 | etot = -14.6175140347324 -472000 ekin = 0.188707621222064 | erot = 0.365373993438309 | epot = -15.1715956493842 | etot = -14.6175140347238 -473000 ekin = 0.189768618621859 | erot = 0.370426120543988 | epot = -15.177708773888 | etot = -14.6175140347222 -474000 ekin = 0.19172539734126 | erot = 0.377886798112904 | epot = -15.1871262301805 | etot = -14.6175140347263 -475000 ekin = 0.194616213070776 | erot = 0.387648901412899 | epot = -15.1997791492191 | etot = -14.6175140347354 -476000 ekin = 0.198487636160664 | erot = 0.399520678156148 | epot = -15.215522349065 | etot = -14.6175140347482 -477000 ekin = 0.203397790429852 | erot = 0.413239540255191 | epot = -15.234151365449 | etot = -14.617514034764 -478000 ekin = 0.209415519783228 | erot = 0.428486466927386 | epot = -15.2554160214929 | etot = -14.6175140347822 -479000 ekin = 0.216615156594694 | erot = 0.444899686772485 | epot = -15.2790288781698 | etot = -14.6175140348026 -480000 ekin = 0.225067223157684 | erot = 0.462086880018517 | epot = -15.3046681380016 | etot = -14.6175140348254 -481000 ekin = 0.234826185147705 | erot = 0.479635803739747 | epot = -15.3319760237383 | etot = -14.6175140348509 -482000 ekin = 0.245916939355105 | erot = 0.497123799838217 | epot = -15.3605547740725 | etot = -14.6175140348792 -483000 ekin = 0.258322039580641 | erot = 0.514126984881453 | epot = -15.3899630593724 | etot = -14.6175140349103 -484000 ekin = 0.271971667054619 | erot = 0.530229960568958 | epot = -15.4197156625675 | etot = -14.617514034944 -485000 ekin = 0.286738030809382 | erot = 0.545036619609882 | epot = -15.4492886853986 | etot = -14.6175140349794 -486000 ekin = 0.302435294441725 | erot = 0.558182125190716 | epot = -15.4781314546478 | etot = -14.6175140350153 -487000 ekin = 0.318825369857728 | erot = 0.569345540302787 | epot = -15.5056849452108 | etot = -14.6175140350503 -488000 ekin = 0.335629120855656 | erot = 0.578262027782619 | epot = -15.531405183721 | etot = -14.6175140350827 -489000 ekin = 0.352541803824741 | erot = 0.584733173542245 | epot = -15.5547890124777 | etot = -14.6175140351107 -490000 ekin = 0.369251041132792 | erot = 0.588633902375989 | epot = -15.5753989786419 | etot = -14.6175140351332 -491000 ekin = 0.385455339942983 | erot = 0.589914693969693 | epot = -15.5928840690617 | etot = -14.6175140351491 -492000 ekin = 0.400881156477967 | erot = 0.588598334680247 | epot = -15.6069935263163 | etot = -14.6175140351581 -493000 ekin = 0.415296746376553 | erot = 0.584771169137042 | epot = -15.6175819506742 | etot = -14.6175140351606 -494000 ekin = 0.428521503101982 | erot = 0.578569614095138 | epot = -15.6246051523544 | etot = -14.6175140351573 -495000 ekin = 0.440430011857908 | erot = 0.570163426567876 | epot = -15.6281074735752 | etot = -14.6175140351495 -496000 ekin = 0.450950706315982 | erot = 0.559737766476903 | epot = -15.6282025079315 | etot = -14.6175140351386 -497000 ekin = 0.460059581797582 | erot = 0.547476355485087 | epot = -15.625049972409 | etot = -14.6175140351264 -498000 ekin = 0.467769906491875 | erot = 0.533547985554663 | epot = -15.6188319271606 | etot = -14.617514035114 -499000 ekin = 0.474119221072824 | erot = 0.518098277332154 | epot = -15.6097315335076 | etot = -14.6175140351027 -500000 ekin = 0.479155106635124 | erot = 0.501247978937035 | epot = -15.5979171206651 | etot = -14.6175140350929 -501000 ekin = 0.482921233339119 | erot = 0.483098304082253 | epot = -15.5835335725061 | etot = -14.6175140350847 -502000 ekin = 0.485445093649443 | erot = 0.463742920559215 | epot = -15.5667020492863 | etot = -14.6175140350777 -503000 ekin = 0.486728599210195 | erot = 0.443285305605345 | epot = -15.5475279398864 | etot = -14.6175140350709 -504000 ekin = 0.486742408088644 | erot = 0.421859374631577 | epot = -15.5261158177833 | etot = -14.6175140350631 -505000 ekin = 0.485424480828556 | erot = 0.399650657767951 | epot = -15.5025891736495 | etot = -14.617514035053 -506000 ekin = 0.482682973412845 | erot = 0.376914939267146 | epot = -15.4771119477192 | etot = -14.6175140350392 -507000 ekin = 0.478403198155664 | erot = 0.353991273961026 | epot = -15.4499085071374 | etot = -14.6175140350207 -508000 ekin = 0.472458052936533 | erot = 0.331306710133979 | epot = -15.4212787980677 | etot = -14.6175140349972 -509000 ekin = 0.464721062856486 | erot = 0.309370883447877 | epot = -15.391605981273 | etot = -14.6175140349687 -510000 ekin = 0.455081004105158 | erot = 0.288759823578934 | epot = -15.3613548626199 | etot = -14.6175140349358 -511000 ekin = 0.443456979181397 | erot = 0.270089690707654 | epot = -15.3310607047886 | etot = -14.6175140348996 -512000 ekin = 0.42981284822047 | erot = 0.253982534898966 | epot = -15.3013094179813 | etot = -14.6175140348619 -513000 ekin = 0.414169942619758 | erot = 0.241027258547605 | epot = -15.2727112359918 | etot = -14.6175140348245 -514000 ekin = 0.396617122320082 | erot = 0.231739657368568 | epot = -15.2458708144779 | etot = -14.6175140347892 -515000 ekin = 0.377317407139249 | erot = 0.226525548757382 | epot = -15.2213569906545 | etot = -14.6175140347578 -516000 ekin = 0.35651062953391 | erot = 0.225650587239776 | epot = -15.1996752515054 | etot = -14.6175140347317 -517000 ekin = 0.334511811731694 | erot = 0.229219509886453 | epot = -15.1812453563299 | etot = -14.6175140347118 -518000 ekin = 0.31170524916001 | erot = 0.237166415926557 | epot = -15.1663856997852 | etot = -14.6175140346986 -519000 ekin = 0.288534562405369 | erot = 0.249256456193465 | epot = -15.1553050532911 | etot = -14.6175140346923 -520000 ekin = 0.265489234982165 | erot = 0.26509816545072 | epot = -15.1481014351253 | etot = -14.6175140346925 -521000 ekin = 0.243088358087426 | erot = 0.28416474515941 | epot = -15.1447671379453 | etot = -14.6175140346985 -522000 ekin = 0.221862437060459 | erot = 0.305821970139614 | epot = -15.1451984419099 | etot = -14.6175140347098 -523000 ekin = 0.202334169775895 | erot = 0.329360070796339 | epot = -15.1492082752977 | etot = -14.6175140347254 -524000 ekin = 0.184999091075918 | erot = 0.354026911469998 | epot = -15.1565400372904 | etot = -14.6175140347445 -525000 ekin = 0.170306912739171 | erot = 0.379059948770565 | epot = -15.1668808962761 | etot = -14.6175140347663 -526000 ekin = 0.158644243148381 | erot = 0.403715126924508 | epot = -15.1798734048633 | etot = -14.6175140347904 -527000 ekin = 0.150319367666692 | erot = 0.427291025811637 | epot = -15.1951244282948 | etot = -14.6175140348165 -528000 ekin = 0.145549592055572 | erot = 0.449147424932832 | epot = -15.2122110518325 | etot = -14.6175140348441 -529000 ekin = 0.144451603985253 | erot = 0.468718121850102 | epot = -15.2306837607087 | etot = -14.6175140348733 -530000 ekin = 0.147035267138977 | erot = 0.485518371010921 | epot = -15.2500676730541 | etot = -14.6175140349042 -531000 ekin = 0.153201203685106 | erot = 0.499147835496811 | epot = -15.2698630741185 | etot = -14.6175140349365 -532000 ekin = 0.162742448480708 | erot = 0.509290301682427 | epot = -15.2895467851333 | etot = -14.6175140349702 -533000 ekin = 0.175350354883068 | erot = 0.515711587206655 | epot = -15.3085759770944 | etot = -14.6175140350047 -534000 ekin = 0.190624856014803 | erot = 0.518257146630764 | epot = -15.3263960376848 | etot = -14.6175140350392 -535000 ekin = 0.20808849353821 | erot = 0.516850140105114 | epot = -15.3424526687159 | etot = -14.6175140350726 -536000 ekin = 0.227204325844138 | erot = 0.511491240066273 | epot = -15.3562096010139 | etot = -14.6175140351035 -537000 ekin = 0.247396768814454 | erot = 0.502260311074903 | epot = -15.3671711150195 | etot = -14.6175140351301 -538000 ekin = 0.268074342414838 | erot = 0.48931960096235 | epot = -15.3749079785279 | etot = -14.6175140351507 -539000 ekin = 0.288653182934825 | erot = 0.472917679673195 | epot = -15.3790848977717 | etot = -14.6175140351636 -540000 ekin = 0.308579985827042 | erot = 0.453392904740686 | epot = -15.3794869257352 | etot = -14.6175140351675 -541000 ekin = 0.327353008192347 | erot = 0.431174973012141 | epot = -15.3760420163655 | etot = -14.617514035161 -542000 ekin = 0.34453985350787 | erot = 0.406783142890255 | epot = -15.3688370315419 | etot = -14.6175140351438 -543000 ekin = 0.359790986514668 | erot = 0.380819988065056 | epot = -15.3581250096958 | etot = -14.6175140351161 -544000 ekin = 0.372848263091271 | erot = 0.353960030673709 | epot = -15.3443223288436 | etot = -14.6175140350786 -545000 ekin = 0.383548167009962 | erot = 0.326933212483004 | epot = -15.3279954145261 | etot = -14.6175140350331 -546000 ekin = 0.391819867385613 | erot = 0.300503784239149 | epot = -15.3098376866062 | etot = -14.6175140349815 -547000 ekin = 0.397678590181979 | erot = 0.275445713888173 | epot = -15.2906383389964 | etot = -14.6175140349262 -548000 ekin = 0.401215088504143 | erot = 0.252516050366992 | epot = -15.271245173741 | etot = -14.6175140348699 -549000 ekin = 0.402582175511846 | erot = 0.2324277947685 | epot = -15.2525240050957 | etot = -14.6175140348154 -550000 ekin = 0.401979352686794 | erot = 0.215823740833745 | epot = -15.2353171282857 | etot = -14.6175140347651 -551000 ekin = 0.399636550192623 | erot = 0.203252510910342 | epot = -15.2204030958242 | etot = -14.6175140347212 -552000 ekin = 0.395797934839361 | erot = 0.195147714574245 | epot = -15.2084596840995 | etot = -14.6175140346859 -553000 ekin = 0.390706676474544 | erot = 0.191810879117663 | epot = -15.2000315902532 | etot = -14.617514034661 -554000 ekin = 0.384591526956369 | erot = 0.193398609454551 | epot = -15.1955041710585 | etot = -14.6175140346476 -555000 ekin = 0.377656068330916 | erot = 0.19991436289405 | epot = -15.1950844658716 | etot = -14.6175140346467 -556000 ekin = 0.370071512613931 | erot = 0.211205266307017 | epot = -15.1987908135787 | etot = -14.6175140346577 -557000 ekin = 0.36197393927111 | erot = 0.226964515102746 | epot = -15.2064524890542 | etot = -14.6175140346804 -558000 ekin = 0.353466765019197 | erot = 0.246739996101858 | epot = -15.2177207958342 | etot = -14.6175140347131 -559000 ekin = 0.344628961763717 | erot = 0.269949765670202 | epot = -15.2320927621874 | etot = -14.6175140347535 -560000 ekin = 0.335528980566697 | erot = 0.295904778795752 | epot = -15.248947794161 | etot = -14.6175140347986 -561000 ekin = 0.326243446080483 | erot = 0.323838714908449 | epot = -15.2675961958333 | etot = -14.6175140348444 -562000 ekin = 0.316878486812668 | erot = 0.352943857552838 | epot = -15.2873363792524 | etot = -14.6175140348869 -563000 ekin = 0.307590234581136 | erot = 0.382410843957192 | epot = -15.307515113461 | etot = -14.6175140349227 -564000 ekin = 0.298599911427049 | erot = 0.411468934029058 | epot = -15.3275828804048 | etot = -14.6175140349487 -565000 ekin = 0.29019852150112 | erot = 0.439422606477175 | epot = -15.3471351629423 | etot = -14.617514034964 -566000 ekin = 0.282736992095597 | erot = 0.465680158919343 | epot = -15.365931185984 | etot = -14.617514034969 -567000 ekin = 0.276599956454081 | erot = 0.489770841522359 | epot = -15.3838848329429 | etot = -14.6175140349664 -568000 ekin = 0.27216505279084 | erot = 0.511348887820148 | epot = -15.4010279755711 | etot = -14.6175140349601 -569000 ekin = 0.269753809413471 | erot = 0.530185258476735 | epot = -15.4174531028449 | etot = -14.6175140349547 -570000 ekin = 0.269583567607588 | erot = 0.546150320474201 | epot = -15.4332479230357 | etot = -14.6175140349539 -571000 ekin = 0.271731068578172 | erot = 0.559192265325177 | epot = -15.4484373688639 | etot = -14.6175140349605 -572000 ekin = 0.276116495687432 | erot = 0.569316321633614 | epot = -15.4629468522957 | etot = -14.6175140349746 -573000 ekin = 0.282512256444886 | erot = 0.576569321997795 | epot = -15.4765956134373 | etot = -14.6175140349946 -574000 ekin = 0.290574483947776 | erot = 0.581030490761164 | epot = -15.4891190097261 | etot = -14.6175140350172 -575000 ekin = 0.29989011332688 | erot = 0.582808418137279 | epot = -15.5002125665027 | etot = -14.6175140350386 -576000 ekin = 0.310029076131083 | erot = 0.58204167895457 | epot = -15.5095847901411 | etot = -14.6175140350554 -577000 ekin = 0.32059114413582 | erot = 0.578899817193175 | epot = -15.5170049963945 | etot = -14.6175140350655 -578000 ekin = 0.331239680817797 | erot = 0.57358190432124 | epot = -15.5223356202071 | etot = -14.617514035068 -579000 ekin = 0.341718767395696 | erot = 0.56631121381473 | epot = -15.525544016274 | etot = -14.6175140350636 -580000 ekin = 0.351854361646102 | erot = 0.557326170820742 | epot = -15.5266945675208 | etot = -14.6175140350539 -581000 ekin = 0.361543170719809 | erot = 0.546869043111593 | epot = -15.5259262488726 | etot = -14.6175140350412 -582000 ekin = 0.370734291431534 | erot = 0.535174473618308 | epot = -15.5234228000773 | etot = -14.6175140350275 -583000 ekin = 0.379408545146128 | erot = 0.522459863754616 | epot = -15.5193824439152 | etot = -14.6175140350144 -584000 ekin = 0.387559338331809 | erot = 0.508918999940124 | epot = -15.5139923732754 | etot = -14.6175140350035 -585000 ekin = 0.395177418309166 | erot = 0.494719483695415 | epot = -15.5074109369997 | etot = -14.6175140349952 -586000 ekin = 0.40224053351631 | erot = 0.480003760425538 | epot = -15.4997583289313 | etot = -14.6175140349895 -587000 ekin = 0.408707997144967 | erot = 0.46489301429509 | epot = -15.4911150464262 | etot = -14.6175140349862 -588000 ekin = 0.41451954577264 | erot = 0.449492951761598 | epot = -15.4815265325189 | etot = -14.6175140349847 -589000 ekin = 0.419597612555005 | erot = 0.433900487906577 | epot = -15.4710121354457 | etot = -14.6175140349841 -590000 ekin = 0.423852083806215 | erot = 0.418210489544372 | epot = -15.4595766083342 | etot = -14.6175140349836 -591000 ekin = 0.427186671517101 | erot = 0.402521929659454 | epot = -15.4472226361592 | etot = -14.6175140349826 -592000 ekin = 0.429506137373277 | erot = 0.386943005730419 | epot = -15.4339631780839 | etot = -14.6175140349802 -593000 ekin = 0.430723706116176 | erot = 0.371594936610879 | epot = -15.4198326777029 | etot = -14.6175140349759 -594000 ekin = 0.430768094953374 | erot = 0.356614269838323 | epot = -15.4048963997609 | etot = -14.6175140349692 -595000 ekin = 0.429589664829875 | erot = 0.342153609171697 | epot = -15.3892573089615 | etot = -14.61751403496 -596000 ekin = 0.427165296133174 | erot = 0.328380718542556 | epot = -15.3730600496239 | etot = -14.6175140349482 -597000 ekin = 0.423501658499685 | erot = 0.315475989403645 | epot = -15.3564916828373 | etot = -14.617514034934 -598000 ekin = 0.418636501255329 | erot = 0.303628359581922 | epot = -15.339778895755 | etot = -14.6175140349178 -599000 ekin = 0.412638207582293 | erot = 0.293029673723861 | epot = -15.3231819162063 | etot = -14.6175140349001 -600000 ekin = 0.405603414753543 | erot = 0.283867637226416 | epot = -15.3069850868619 | etot = -14.6175140348819 -601000 ekin = 0.397652939448511 | erot = 0.276317573361135 | epot = -15.2914845476735 | etot = -14.6175140348639 -602000 ekin = 0.388926339151605 | erot = 0.270533300128888 | epot = -15.2769736741277 | etot = -14.6175140348472 -603000 ekin = 0.379575547710993 | erot = 0.266637582798826 | epot = -15.2637271653425 | etot = -14.6175140348327 -604000 ekin = 0.369758112224389 | erot = 0.264712769809609 | epot = -15.2519849168554 | etot = -14.6175140348214 -605000 ekin = 0.359630614964524 | erot = 0.264792359550254 | epot = -15.2419370093288 | etot = -14.617514034814 -606000 ekin = 0.349342882571262 | erot = 0.266854337886864 | epot = -15.2337112552692 | etot = -14.617514034811 -607000 ekin = 0.339033558751527 | erot = 0.270817131627439 | epot = -15.2273647251917 | etot = -14.6175140348127 -608000 ekin = 0.328827538259385 | erot = 0.276538908097079 | epot = -15.2228804811754 | etot = -14.6175140348189 -609000 ekin = 0.318835621087638 | erot = 0.283820700144191 | epot = -15.2201703560608 | etot = -14.6175140348289 -610000 ekin = 0.309156542568334 | erot = 0.292413461055663 | epot = -15.2190840384659 | etot = -14.6175140348419 -611000 ekin = 0.299881272108232 | erot = 0.302028697869809 | epot = -15.2194240048346 | etot = -14.6175140348565 -612000 ekin = 0.291099167856286 | erot = 0.312351863789578 | epot = -15.2209650665173 | etot = -14.6175140348714 -613000 ekin = 0.282905257831661 | erot = 0.323057294042041 | epot = -15.2234765867588 | etot = -14.6175140348851 -614000 ekin = 0.275407632339961 | erot = 0.333823223652894 | epot = -15.2267448908891 | etot = -14.6175140348962 -615000 ekin = 0.26873372556729 | erot = 0.344345386320852 | epot = -15.2305931467921 | etot = -14.617514034904 -616000 ekin = 0.263034181136622 | erot = 0.354347879927032 | epot = -15.2348960959715 | etot = -14.6175140349079 -617000 ekin = 0.258483071857947 | erot = 0.363590372787281 | epot = -15.2395874795531 | etot = -14.6175140349079 -618000 ekin = 0.255273496413766 | erot = 0.371871254538862 | epot = -15.2446587858573 | etot = -14.6175140349047 -619000 ekin = 0.253608004174891 | erot = 0.37902692128738 | epot = -15.2501489603617 | etot = -14.6175140348994 -620000 ekin = 0.253683881422316 | erot = 0.384927934514025 | epot = -15.2561258508301 | etot = -14.6175140348938 -621000 ekin = 0.255674023710186 | erot = 0.38947322607256 | epot = -15.2626612846723 | etot = -14.6175140348895 -622000 ekin = 0.259704853368001 | erot = 0.392583779640456 | epot = -15.2698026678969 | etot = -14.6175140348885 -623000 ekin = 0.265833429999869 | erot = 0.394197274406528 | epot = -15.2775447392986 | etot = -14.6175140348922 -624000 ekin = 0.274026439188712 | erot = 0.39426503162541 | epot = -15.2858055057159 | etot = -14.6175140349018 -625000 ekin = 0.28414401573886 | erot = 0.392752285177006 | epot = -15.2944103358335 | etot = -14.6175140349177 -626000 ekin = 0.295931256226584 | erot = 0.389642344381237 | epot = -15.3030876355469 | etot = -14.6175140349391 -627000 ekin = 0.309019727830048 | erot = 0.38494467650503 | epot = -15.3114784392999 | etot = -14.6175140349648 -628000 ekin = 0.322940275279362 | erot = 0.378706350960167 | epot = -15.3191606612317 | etot = -14.6175140349922 -629000 ekin = 0.33714704369846 | erot = 0.371025698974889 | epot = -15.3256867776917 | etot = -14.6175140350184 -630000 ekin = 0.351051052995026 | erot = 0.362066500827023 | epot = -15.3306315888619 | etot = -14.6175140350398 -631000 ekin = 0.364060148818982 | erot = 0.352070586246042 | epot = -15.3336447701184 | etot = -14.6175140350534 -632000 ekin = 0.375621025661451 | erot = 0.341366514681197 | epot = -15.3345015753989 | etot = -14.6175140350562 -633000 ekin = 0.385258541224348 | erot = 0.330372092305628 | epot = -15.3331446685766 | etot = -14.6175140350467 -634000 ekin = 0.392607865616114 | erot = 0.319588956493675 | epot = -15.3297108571339 | etot = -14.6175140350242 -635000 ekin = 0.397436097277863 | erot = 0.309588318033291 | epot = -15.3245384503008 | etot = -14.6175140349896 -636000 ekin = 0.399651602684384 | erot = 0.300988094378239 | epot = -15.3181537320078 | etot = -14.6175140349452 -637000 ekin = 0.399301141332031 | erot = 0.294422893568743 | epot = -15.3112380697947 | etot = -14.6175140348939 -638000 ekin = 0.396556439146212 | erot = 0.290509369489303 | epot = -15.3045798434751 | etot = -14.6175140348396 -639000 ekin = 0.391692975512742 | erot = 0.289810143796987 | epot = -15.2990171540957 | etot = -14.617514034786 -640000 ekin = 0.385064212932884 | erot = 0.292799653113167 | epot = -15.2953779007829 | etot = -14.6175140347368 -641000 ekin = 0.377074355550043 | erot = 0.299834934662484 | epot = -15.2944233249075 | etot = -14.617514034695 -642000 ekin = 0.36815213396031 | erot = 0.311133625025692 | epot = -15.296799793649 | etot = -14.617514034663 -643000 ekin = 0.358727298273998 | erot = 0.326760494743229 | epot = -15.3030018276596 | etot = -14.6175140346424 -644000 ekin = 0.34921067024251 | erot = 0.346622862553685 | epot = -15.31334756743 | etot = -14.6175140346338 -645000 ekin = 0.339977915474048 | erot = 0.37047437627955 | epot = -15.3279663263911 | etot = -14.6175140346375 -646000 ekin = 0.331356734048622 | erot = 0.397926004728971 | epot = -15.3467967734305 | etot = -14.6175140346529 -647000 ekin = 0.323616951061544 | erot = 0.428462692621732 | epot = -15.3695936783625 | etot = -14.6175140346793 -648000 ekin = 0.316962984679468 | erot = 0.461463981263932 | epot = -15.395941000659 | etot = -14.6175140347156 -649000 ekin = 0.311528303721688 | erot = 0.496226945506027 | epot = -15.4252692839881 | etot = -14.6175140347604 -650000 ekin = 0.307371814502165 | erot = 0.531990113311448 | epot = -15.4568759626262 | etot = -14.6175140348126 -651000 ekin = 0.304476169211829 | erot = 0.567957247023059 | epot = -15.4899474511054 | etot = -14.6175140348705 -652000 ekin = 0.302748327843535 | erot = 0.60332035253876 | epot = -15.5235827153148 | etot = -14.6175140349325 -653000 ekin = 0.302022769690184 | erot = 0.637281675063402 | epot = -15.5568184797505 | etot = -14.6175140349969 -654000 ekin = 0.302067723594906 | erot = 0.669074745115681 | epot = -15.5886565037724 | etot = -14.6175140350619 -655000 ekin = 0.302594671775626 | erot = 0.697984728109799 | epot = -15.6180934350106 | etot = -14.6175140351251 -656000 ekin = 0.303271161274583 | erot = 0.723368330431512 | epot = -15.6441535268905 | etot = -14.6175140351844 -657000 ekin = 0.303736663271753 | erot = 0.744673311811916 | epot = -15.665924010321 | etot = -14.6175140352373 -658000 ekin = 0.303620889263351 | erot = 0.761457272709908 | epot = -15.6825921972546 | etot = -14.6175140352814 -659000 ekin = 0.302563666908925 | erot = 0.773404945480632 | epot = -15.6934826477037 | etot = -14.6175140353142 -660000 ekin = 0.300235395695972 | erot = 0.780343280385513 | epot = -15.6980927114155 | etot = -14.617514035334 -661000 ekin = 0.296355710532695 | erot = 0.782250083092907 | epot = -15.6961198289653 | etot = -14.6175140353397 -662000 ekin = 0.290710478297866 | erot = 0.779257959177568 | epot = -15.6874824728056 | etot = -14.6175140353302 -663000 ekin = 0.283165147464187 | erot = 0.771650651991695 | epot = -15.6723298347619 | etot = -14.6175140353061 -664000 ekin = 0.27367342717685 | erot = 0.759850562456021 | epot = -15.6510380249011 | etot = -14.6175140352683 -665000 ekin = 0.262280913452634 | erot = 0.744397727319339 | epot = -15.6241926759908 | etot = -14.6175140352189 -666000 ekin = 0.249123647022579 | erot = 0.725921231745118 | epot = -15.5925589139283 | etot = -14.6175140351606 -667000 ekin = 0.234422061210101 | erot = 0.705104954965606 | epot = -15.5570410512721 | etot = -14.6175140350964 -668000 ekin = 0.21847115836915 | erot = 0.682650243125486 | epot = -15.5186354365242 | etot = -14.6175140350295 -669000 ekin = 0.201627981911564 | erot = 0.659238455807376 | epot = -15.4783804726821 | etot = -14.6175140349631 -670000 ekin = 0.184297501938707 | erot = 0.635496303881828 | epot = -15.4373078407206 | etot = -14.6175140349 -671000 ekin = 0.166917915804601 | erot = 0.611966525749056 | epot = -15.3963984763962 | etot = -14.6175140348426 -672000 ekin = 0.14994612067378 | erot = 0.589085832362602 | epot = -15.3565459878289 | etot = -14.6175140347925 -673000 ekin = 0.133843801904186 | erot = 0.567171306813788 | epot = -15.3185291434687 | etot = -14.6175140347508 -674000 ekin = 0.11906426267423 | erot = 0.546415679822096 | epot = -15.2829939772144 | etot = -14.6175140347181 -675000 ekin = 0.106039855016816 | erot = 0.526891195483755 | epot = -15.250445085195 | etot = -14.6175140346944 -676000 ekin = 0.0951697078772152 | erot = 0.50856117567973 | epot = -15.2212449182362 | etot = -14.6175140346792 -677000 ekin = 0.0868074519861288 | erot = 0.491297978911212 | epot = -15.1956194655695 | etot = -14.6175140346721 -678000 ekin = 0.0812485969713333 | erot = 0.474905301100386 | epot = -15.1736679327439 | etot = -14.6175140346722 -679000 ekin = 0.0787177619801802 | erot = 0.459143233465912 | epot = -15.1553750301247 | etot = -14.6175140346786 -680000 ekin = 0.0793562024651087 | erot = 0.443753980650389 | epot = -15.1406242178062 | etot = -14.6175140346907 -681000 ekin = 0.0832104900793269 | erot = 0.428486254342735 | epot = -15.1292107791297 | etot = -14.6175140347077 -682000 ekin = 0.0902236865228919 | erot = 0.413116880934118 | epot = -15.1208546021858 | etot = -14.6175140347288 -683000 ekin = 0.100230543462796 | erot = 0.397468585265044 | epot = -15.115213163481 | etot = -14.6175140347532 -684000 ekin = 0.112958164259237 | erot = 0.381423459019101 | epot = -15.1118956580582 | etot = -14.6175140347798 -685000 ekin = 0.128033094046463 | erot = 0.364932120277628 | epot = -15.1104792491316 | etot = -14.6175140348076 -686000 ekin = 0.144995008361833 | erot = 0.348018922992772 | epot = -15.1105279661896 | etot = -14.617514034835 -687000 ekin = 0.163316207854889 | erot = 0.330783730220943 | epot = -15.1116139729365 | etot = -14.6175140348607 -688000 ekin = 0.182425234215544 | erot = 0.313400732953569 | epot = -15.1133400020522 | etot = -14.617514034883 -689000 ekin = 0.201732335852432 | erot = 0.296114640200949 | epot = -15.1153610109544 | etot = -14.617514034901 -690000 ekin = 0.220654383890869 | erot = 0.279234374239734 | epot = -15.1174027930442 | etot = -14.6175140349136 -691000 ekin = 0.238637189924115 | erot = 0.263124260135964 | epot = -15.1192754849805 | etot = -14.6175140349204 -692000 ekin = 0.255173895595901 | erot = 0.248192653896393 | epot = -15.1208805844139 | etot = -14.6175140349216 -693000 ekin = 0.269818995117429 | erot = 0.234878024007872 | epot = -15.1222110540427 | etot = -14.6175140349174 -694000 ekin = 0.282198402188447 | erot = 0.223632668705063 | epot = -15.1233451058023 | etot = -14.6175140349088 -695000 ekin = 0.292016609392549 | erot = 0.214904477347542 | epot = -15.1244351216368 | etot = -14.6175140348967 -696000 ekin = 0.299062308190453 | erot = 0.20911738294645 | epot = -15.1256937260189 | etot = -14.617514034882 -697000 ekin = 0.303213809971544 | erot = 0.206651361566997 | epot = -15.1273792064042 | etot = -14.6175140348657 -698000 ekin = 0.304445256191692 | erot = 0.207822979228434 | epot = -15.1297822702684 | etot = -14.6175140348483 -699000 ekin = 0.302833983904582 | erot = 0.212867544423939 | epot = -15.1332155631589 | etot = -14.6175140348303 -700000 ekin = 0.298568596343111 | erot = 0.221923881122147 | epot = -15.1380065122769 | etot = -14.6175140348117 -701000 ekin = 0.291956369738205 | erot = 0.235022588975841 | epot = -15.1444929935063 | etot = -14.6175140347923 -702000 ekin = 0.283427734153978 | erot = 0.252078414120717 | epot = -15.1530201830472 | etot = -14.6175140347725 -703000 ekin = 0.273534855577064 | erot = 0.272887068860867 | epot = -15.1639359591906 | etot = -14.6175140347527 -704000 ekin = 0.262941046164713 | erot = 0.297126498876207 | epot = -15.1775815797745 | etot = -14.6175140347336 -705000 ekin = 0.252398060444981 | erot = 0.324362359960446 | epot = -15.1942744551226 | etot = -14.6175140347171 -706000 ekin = 0.242709489752792 | erot = 0.354057349893809 | epot = -15.2142808743523 | etot = -14.6175140347057 -707000 ekin = 0.23468046525942 | erot = 0.385584073394808 | epot = -15.2377785733565 | etot = -14.6175140347022 -708000 ekin = 0.229056562326963 | erot = 0.418241319395649 | epot = -15.2648119164325 | etot = -14.6175140347099 -709000 ekin = 0.226457657534039 | erot = 0.451273895784603 | epot = -15.2952455880501 | etot = -14.6175140347315 -710000 ekin = 0.227314828596025 | erot = 0.483896330832019 | epot = -15.3287251941967 | etot = -14.6175140347686 -711000 ekin = 0.231819479497738 | erot = 0.515320742172354 | epot = -15.3646542564915 | etot = -14.6175140348214 -712000 ekin = 0.239893150549438 | erot = 0.544788749313879 | epot = -15.4021959347513 | etot = -14.617514034888 -713000 ekin = 0.251183758823603 | erot = 0.571606341189959 | epot = -15.4403041349781 | etot = -14.6175140349645 -714000 ekin = 0.265090036185668 | erot = 0.595179886373849 | epot = -15.4777839576047 | etot = -14.6175140350452 -715000 ekin = 0.28081130696852 | erot = 0.615050345045233 | epot = -15.5133756871375 | etot = -14.6175140351237 -716000 ekin = 0.297415784950189 | erot = 0.630922165704455 | epot = -15.5458519858483 | etot = -14.6175140351937 -717000 ekin = 0.313918116237523 | erot = 0.642683345317396 | epot = -15.5741154968043 | etot = -14.6175140352494 -718000 ekin = 0.329356373326552 | erot = 0.650413757300739 | epot = -15.5972841659139 | etot = -14.6175140352866 -719000 ekin = 0.342860093483745 | erot = 0.654380316354885 | epot = -15.6147544451418 | etot = -14.6175140353032 -720000 ekin = 0.353703497402202 | erot = 0.655019233384843 | epot = -15.6262367660857 | etot = -14.6175140352986 -721000 ekin = 0.361340844904886 | erot = 0.65290643149649 | epot = -15.6317613116759 | etot = -14.6175140352745 -722000 ekin = 0.365423978940517 | erot = 0.648719378781022 | epot = -15.6316573929551 | etot = -14.6175140352336 -723000 ekin = 0.365803989071178 | erot = 0.643193727890515 | epot = -15.6265117521415 | etot = -14.6175140351798 -724000 ekin = 0.362520178744139 | erot = 0.637078359573047 | epot = -15.6171125734343 | etot = -14.6175140351171 -725000 ekin = 0.355779938479173 | erot = 0.631092082280536 | epot = -15.6043860558098 | etot = -14.6175140350501 -726000 ekin = 0.345932952940639 | erot = 0.625884613514309 | epot = -15.5893316014374 | etot = -14.6175140349825 -727000 ekin = 0.333442641404524 | erot = 0.622003743386552 | epot = -15.5729604197091 | etot = -14.617514034918 -728000 ekin = 0.318857050496168 | erot = 0.619869891938089 | epot = -15.5562409772939 | etot = -14.6175140348596 -729000 ekin = 0.302780724956394 | erot = 0.619758691690499 | epot = -15.5400534514564 | etot = -14.6175140348095 -730000 ekin = 0.285848455040455 | erot = 0.621791770571174 | epot = -15.5251542603809 | etot = -14.6175140347692 -731000 ekin = 0.26870127220445 | erot = 0.625935552812111 | epot = -15.5121508597563 | etot = -14.6175140347397 -732000 ekin = 0.251964649663605 | erot = 0.632007594592718 | epot = -15.5014862789777 | etot = -14.6175140347214 -733000 ekin = 0.23622856949642 | erot = 0.639689689353724 | epot = -15.4934322935641 | etot = -14.617514034714 -734000 ekin = 0.22202896074664 | erot = 0.648546698715862 | epot = -15.4880896941799 | etot = -14.6175140347174 -735000 ekin = 0.209830023527923 | erot = 0.658049804518407 | epot = -15.4853938627768 | etot = -14.6175140347305 -736000 ekin = 0.200007166761325 | erot = 0.667602683400252 | epot = -15.4851238849144 | etot = -14.6175140347528 -737000 ekin = 0.192830719625369 | erot = 0.676569044421863 | epot = -15.4869137988308 | etot = -14.6175140347836 -738000 ekin = 0.188451200585979 | erot = 0.684300102138454 | epot = -15.4902653375465 | etot = -14.617514034822 -739000 ekin = 0.186887639937102 | erot = 0.690160900652221 | epot = -15.4945625754563 | etot = -14.617514034867 -740000 ekin = 0.188021068410999 | erot = 0.693554915035455 | epot = -15.4990900183636 | etot = -14.6175140349171 -741000 ekin = 0.191595568995565 | erot = 0.69394692273094 | epot = -15.5030565266968 | etot = -14.6175140349703 -742000 ekin = 0.197228843628675 | erot = 0.690884208638915 | epot = -15.5056270872918 | etot = -14.6175140350242 -743000 ekin = 0.204433503637947 | erot = 0.684016821527801 | epot = -15.5059643602412 | etot = -14.6175140350754 -744000 ekin = 0.212648433381768 | erot = 0.673116668202712 | epot = -15.503279136705 | etot = -14.6175140351205 -745000 ekin = 0.221277722248209 | erot = 0.658094727365056 | epot = -15.4968864847687 | etot = -14.6175140351555 -746000 ekin = 0.229733012317386 | erot = 0.639014583780922 | epot = -15.4862616312757 | etot = -14.6175140351773 -747000 ekin = 0.237474044144066 | erot = 0.616100096672262 | epot = -15.4710881760001 | etot = -14.6175140351838 -748000 ekin = 0.24404226676242 | erot = 0.589734872786629 | epot = -15.451291174723 | etot = -14.617514035174 -749000 ekin = 0.249083597952536 | erot = 0.56045151840253 | epot = -15.4270491515038 | etot = -14.6175140351487 -750000 ekin = 0.252358330146342 | erot = 0.528910066810434 | epot = -15.3987824320668 | etot = -14.61751403511 -751000 ekin = 0.253738423480739 | erot = 0.495866496253741 | epot = -15.3671189547961 | etot = -14.6175140350616 -752000 ekin = 0.253194394014706 | erot = 0.462133785332398 | epot = -15.3328422143544 | etot = -14.6175140350073 -753000 ekin = 0.250775308154742 | erot = 0.428539072349833 | epot = -15.2968284154563 | etot = -14.6175140349517 -754000 ekin = 0.246585878545906 | erot = 0.39588096457829 | epot = -15.2599808780228 | etot = -14.6175140348986 -755000 ekin = 0.240764398112206 | erot = 0.364890850085353 | epot = -15.2231692830488 | etot = -14.6175140348513 -756000 ekin = 0.233464471042429 | erot = 0.336201330030534 | epot = -15.1871798358847 | etot = -14.6175140348117 -757000 ekin = 0.224842467157488 | erot = 0.310323830730611 | epot = -15.1526803326693 | etot = -14.6175140347812 -758000 ekin = 0.215051562420665 | erot = 0.28763629395336 | epot = -15.1202018911339 | etot = -14.6175140347598 -759000 ekin = 0.204242275875669 | erot = 0.268380753510823 | epot = -15.0901370641329 | etot = -14.6175140347464 -760000 ekin = 0.192568636065047 | erot = 0.252669695564096 | epot = -15.0627523663687 | etot = -14.6175140347396 -761000 ekin = 0.180198520175642 | erot = 0.240499428913165 | epot = -15.0382119838259 | etot = -14.6175140347371 -762000 ekin = 0.167326299029133 | erot = 0.231768292969525 | epot = -15.0166086267356 | etot = -14.6175140347369 -763000 ekin = 0.154185685902082 | erot = 0.226297425418103 | epot = -14.9979971460569 | etot = -14.6175140347367 -764000 ekin = 0.141060632749181 | erot = 0.223852003350681 | epot = -14.9824266708346 | etot = -14.6175140347347 -765000 ekin = 0.12829225229713 | erot = 0.224161332820225 | epot = -14.9699676198472 | etot = -14.6175140347299 -766000 ekin = 0.116280064488657 | erot = 0.226936813025332 | epot = -14.9607309122353 | etot = -14.6175140347213 -767000 ekin = 0.105476340627603 | erot = 0.231887507272391 | epot = -14.9548778826093 | etot = -14.6175140347093 -768000 ekin = 0.0963728909465996 | erot = 0.238733641346968 | epot = -14.9526205669878 | etot = -14.6175140346942 -769000 ekin = 0.0894802427438036 | erot = 0.2472186554107 | epot = -14.9542129328318 | etot = -14.6175140346773 -770000 ekin = 0.08529973610986 | erot = 0.2571203536096 | epot = -14.9599341243793 | etot = -14.6175140346598 -771000 ekin = 0.0842896183574619 | erot = 0.268261228609979 | epot = -14.9700648816111 | etot = -14.6175140346437 -772000 ekin = 0.0868267987479274 | erot = 0.280517313420821 | epot = -14.9848581468 | etot = -14.6175140346312 -773000 ekin = 0.0931666172479489 | erot = 0.293824162660612 | epot = -15.0045048145333 | etot = -14.6175140346247 -774000 ekin = 0.10340384382629 | erot = 0.308178073397322 | epot = -15.0290959518504 | etot = -14.6175140346268 -775000 ekin = 0.117439110045037 | erot = 0.323630675217712 | epot = -15.0585838199026 | etot = -14.6175140346399 -776000 ekin = 0.134955835364906 | erot = 0.340275613675123 | epot = -15.092745483706 | etot = -14.617514034666 -777000 ekin = 0.155413263634573 | erot = 0.35822784274539 | epot = -15.1311551410861 | etot = -14.6175140347062 -778000 ekin = 0.178060391220184 | erot = 0.377596905888857 | epot = -15.173171331869 | etot = -14.6175140347599 -779000 ekin = 0.201973803863688 | erot = 0.398457850157365 | epot = -15.2179456888462 | etot = -14.6175140348252 -780000 ekin = 0.226119091212137 | erot = 0.420824480237588 | epot = -15.2644576063475 | etot = -14.6175140348978 -781000 ekin = 0.249431156624394 | erot = 0.44462958531423 | epot = -15.311574776911 | etot = -14.6175140349724 -782000 ekin = 0.270904470267411 | erot = 0.469715692367093 | epot = -15.3581341976773 | etot = -14.6175140350428 -783000 ekin = 0.28968127378142 | erot = 0.495837747640981 | epot = -15.4030330565254 | etot = -14.617514035103 -784000 ekin = 0.305125009984979 | erot = 0.522676532161812 | epot = -15.4453155772949 | etot = -14.6175140351481 -785000 ekin = 0.316868262921746 | erot = 0.549859353707455 | epot = -15.4842416518048 | etot = -14.6175140351756 -786000 ekin = 0.324828845887884 | erot = 0.576983310023367 | epot = -15.5193261910961 | etot = -14.6175140351849 -787000 ekin = 0.329193233878375 | erot = 0.603636505802115 | epot = -15.5503437748585 | etot = -14.617514035178 -788000 ekin = 0.330371864851512 | erot = 0.62941387556452 | epot = -15.5772997755748 | etot = -14.6175140351588 -789000 ekin = 0.328934711355232 | erot = 0.653926193133343 | epot = -15.6003749396208 | etot = -14.6175140351322 -790000 ekin = 0.325537319473875 | erot = 0.676802790007464 | epot = -15.6198541445849 | etot = -14.6175140351035 -791000 ekin = 0.32084726793388 | erot = 0.697689943212792 | epot = -15.6360512462243 | etot = -14.6175140350777 -792000 ekin = 0.315479253540088 | erot = 0.716247584425374 | epot = -15.6492408730235 | etot = -14.6175140350581 -793000 ekin = 0.309944490983019 | erot = 0.732146955923502 | epot = -15.6596054819539 | etot = -14.6175140350473 -794000 ekin = 0.304617480926299 | erot = 0.745071299200878 | epot = -15.6672028151732 | etot = -14.617514035046 -795000 ekin = 0.299720880977559 | erot = 0.754720862086029 | epot = -15.6719557781173 | etot = -14.6175140350537 -796000 ekin = 0.295327396181303 | erot = 0.76082265878866 | epot = -15.6736640900384 | etot = -14.6175140350684 -797000 ekin = 0.29137629685275 | erot = 0.763144639346192 | epot = -15.6720349712861 | etot = -14.6175140350872 -798000 ekin = 0.287701294704656 | erot = 0.761513269132569 | epot = -15.6667285989435 | etot = -14.6175140351063 -799000 ekin = 0.284065979572991 | erot = 0.755832991337627 | epot = -15.6574130060325 | etot = -14.6175140351218 -800000 ekin = 0.2802027906322 | erot = 0.746105645864821 | epot = -15.6438224716273 | etot = -14.6175140351303 -801000 ekin = 0.275851560112955 | erot = 0.732447665813925 | epot = -15.6258132610552 | etot = -14.6175140351283 -802000 ekin = 0.270794034433638 | erot = 0.715102809073011 | epot = -15.6034108786203 | etot = -14.6175140351136 -803000 ekin = 0.264881442636258 | erot = 0.694448356026044 | epot = -15.5768438337475 | etot = -14.6175140350852 -804000 ekin = 0.258053167890663 | erot = 0.670993199746617 | epot = -15.5465604026803 | etot = -14.617514035043 -805000 ekin = 0.250345604727835 | erot = 0.645366941436453 | epot = -15.5132265811527 | etot = -14.6175140349884 -806000 ekin = 0.241890533711289 | erot = 0.618299214643985 | epot = -15.477703783279 | etot = -14.6175140349237 -807000 ekin = 0.232905655206452 | erot = 0.590591287735814 | epot = -15.4410109777946 | etot = -14.6175140348523 -808000 ekin = 0.223678061732375 | erot = 0.563080896687659 | epot = -15.404272993198 | etot = -14.617514034778 -809000 ekin = 0.21454303522996 | erot = 0.536602758841135 | epot = -15.3686598287762 | etot = -14.6175140347051 -810000 ekin = 0.205860488312556 | erot = 0.511947500022913 | epot = -15.3353220229731 | etot = -14.6175140346377 -811000 ekin = 0.197991117805052 | erot = 0.489821758277054 | epot = -15.3053269106615 | etot = -14.6175140345794 -812000 ekin = 0.191273941670663 | erot = 0.470812030933229 | epot = -15.2796000071375 | etot = -14.6175140345336 -813000 ekin = 0.18600640436924 | erot = 0.45535445106164 | epot = -15.2588748899336 | etot = -14.6175140345027 -814000 ekin = 0.182427753711751 | erot = 0.443712201373144 | epot = -15.2436539895734 | etot = -14.6175140344885 -815000 ekin = 0.180705986334949 | erot = 0.435961774090769 | epot = -15.2341817949177 | etot = -14.6175140344919 -816000 ekin = 0.180928373605182 | erot = 0.431988814112557 | epot = -15.2304312222307 | etot = -14.6175140345129 -817000 ekin = 0.183095431234026 | erot = 0.431493858262996 | epot = -15.2321033240478 | etot = -14.6175140345508 -818000 ekin = 0.187118173911453 | erot = 0.434007895069015 | epot = -15.2386401035843 | etot = -14.6175140346039 -819000 ekin = 0.192818568053509 | erot = 0.438917286806428 | epot = -15.2492498895297 | etot = -14.6175140346697 -820000 ekin = 0.199933211815025 | erot = 0.445497181488113 | epot = -15.2629444280486 | etot = -14.6175140347454 -821000 ekin = 0.20812037408232 | erot = 0.452952069483673 | epot = -15.2785864783934 | etot = -14.6175140348274 -822000 ekin = 0.216970558498732 | erot = 0.460461605795622 | epot = -15.2949461992058 | etot = -14.6175140349114 -823000 ekin = 0.226020685629658 | erot = 0.467229260922841 | epot = -15.3107639815457 | etot = -14.6175140349932 -824000 ekin = 0.234771793852156 | erot = 0.472530858216735 | epot = -15.3248166871376 | etot = -14.6175140350687 -825000 ekin = 0.242709867662636 | erot = 0.475759712130497 | epot = -15.3359836149267 | etot = -14.6175140351335 -826000 ekin = 0.249329060858576 | erot = 0.476465014357267 | epot = -15.3433081104001 | etot = -14.6175140351843 -827000 ekin = 0.254156259486422 | erot = 0.474380409602728 | epot = -15.3460507043074 | etot = -14.6175140352182 -828000 ekin = 0.256775693171427 | erot = 0.469440383344433 | epot = -15.3437301117495 | etot = -14.6175140352336 -829000 ekin = 0.25685220121729 | erot = 0.46178309210189 | epot = -15.336149328549 | etot = -14.6175140352298 -830000 ekin = 0.254151805817293 | erot = 0.45173946704091 | epot = -15.3234053080654 | etot = -14.6175140352072 -831000 ekin = 0.248558416434232 | erot = 0.439809632306185 | epot = -15.3058820839078 | etot = -14.6175140351674 -832000 ekin = 0.240085737091458 | erot = 0.426628719075598 | epot = -15.2842284912796 | etot = -14.6175140351126 -833000 ekin = 0.228883712687993 | erot = 0.41292489062373 | epot = -15.2593226383575 | etot = -14.6175140350458 -834000 ekin = 0.21523908268204 | erot = 0.399472764055511 | epot = -15.232225881708 | etot = -14.6175140349705 -835000 ekin = 0.19956978729475 | erot = 0.38704544051902 | epot = -15.2041292627042 | etot = -14.6175140348904 -836000 ekin = 0.182413100763752 | erot = 0.376368114580287 | epot = -15.1762952501534 | etot = -14.6175140348094 -837000 ekin = 0.164407483062593 | erot = 0.368075825930974 | epot = -15.149997343725 | etot = -14.6175140347314 -838000 ekin = 0.146268295773265 | erot = 0.362677435797434 | epot = -15.1264597662307 | etot = -14.61751403466 -839000 ekin = 0.128757768426159 | erot = 0.360527421580297 | epot = -15.1067992246053 | etot = -14.6175140345988 -840000 ekin = 0.112649960717713 | erot = 0.361806618656372 | epot = -15.0919706139248 | etot = -14.6175140345507 -841000 ekin = 0.0986919456674347 | erot = 0.366512603929372 | epot = -15.0827185841153 | etot = -14.6175140345185 -842000 ekin = 0.0875630029231966 | erot = 0.374460003556287 | epot = -15.0795370409836 | etot = -14.6175140345041 -843000 ekin = 0.0798341847684494 | erot = 0.385290606533481 | epot = -15.0826388258105 | etot = -14.6175140345086 -844000 ekin = 0.0759310929906315 | erot = 0.3984927697305 | epot = -15.0919378972533 | etot = -14.6175140345322 -845000 ekin = 0.0761029610203411 | erot = 0.413429207169668 | epot = -15.1070462027641 | etot = -14.6175140345741 -846000 ekin = 0.0804010613291213 | erot = 0.429371869323703 | epot = -15.1272869652854 | etot = -14.6175140346325 -847000 ekin = 0.0886689809242991 | erot = 0.44554224199926 | epot = -15.151725257628 | etot = -14.6175140347044 -848000 ekin = 0.100546421460098 | erot = 0.461155038712865 | epot = -15.1792154949586 | etot = -14.6175140347856 -849000 ekin = 0.11548696001125 | erot = 0.4754629453529 | epot = -15.2084639402357 | etot = -14.6175140348715 -850000 ekin = 0.132788806696176 | erot = 0.487799837753922 | epot = -15.2381026794072 | etot = -14.6175140349571 -851000 ekin = 0.151636227786878 | erot = 0.497619785577613 | epot = -15.2667700484016 | etot = -14.6175140350371 -852000 ekin = 0.171148194576695 | erot = 0.50452924262839 | epot = -15.2931914723117 | etot = -14.6175140351066 -853000 ekin = 0.190430159396249 | erot = 0.50831015746194 | epot = -15.3162543520199 | etot = -14.6175140351617 -854000 ekin = 0.208624756900102 | erot = 0.508932337651427 | epot = -15.3350711297508 | etot = -14.6175140351993 -855000 ekin = 0.224957674812677 | erot = 0.506554231539623 | epot = -15.3490259415701 | etot = -14.6175140352178 -856000 ekin = 0.238775816539417 | erot = 0.501512259960098 | epot = -15.3578021117162 | etot = -14.6175140352166 -857000 ekin = 0.249575992234296 | erot = 0.494299801981519 | epot = -15.3613898294125 | etot = -14.6175140351967 -858000 ekin = 0.25702350207401 | erot = 0.485537766821524 | epot = -15.3600753040553 | etot = -14.6175140351598 -859000 ekin = 0.260960921285819 | erot = 0.475939247615288 | epot = -15.3544142040096 | etot = -14.6175140351085 -860000 ekin = 0.261408037072455 | erot = 0.466270984603919 | epot = -15.3451930567221 | etot = -14.6175140350458 -861000 ekin = 0.258554187538387 | erot = 0.457314264402285 | epot = -15.3333824869156 | etot = -14.6175140349749 -862000 ekin = 0.252744258033177 | erot = 0.449827506885211 | epot = -15.3200857998177 | etot = -14.6175140348993 -863000 ekin = 0.24445941779672 | erot = 0.444512141833 | epot = -15.3064855944522 | etot = -14.6175140348224 -864000 ekin = 0.234293368840396 | erot = 0.441983030938497 | epot = -15.2937904345264 | etot = -14.6175140347475 -865000 ekin = 0.222924696624307 | erot = 0.442744308393614 | epot = -15.2831830396955 | etot = -14.6175140346775 -866000 ekin = 0.211086026109529 | erot = 0.447169652379615 | epot = -15.2757697131049 | etot = -14.6175140346158 -867000 ekin = 0.199530465893234 | erot = 0.455487658922665 | epot = -15.2725321593806 | etot = -14.6175140345647 -868000 ekin = 0.188996288427726 | erot = 0.467771811642194 | epot = -15.274282134597 | etot = -14.6175140345271 -869000 ekin = 0.180171161859857 | erot = 0.483934855625369 | epot = -15.2816200519904 | etot = -14.6175140345052 -870000 ekin = 0.173657413869096 | erot = 0.503727420428206 | epot = -15.2948988687979 | etot = -14.6175140345006 -871000 ekin = 0.169940429082833 | erot = 0.526741193130623 | epot = -15.3141956567281 | etot = -14.6175140345146 -872000 ekin = 0.169362274179232 | erot = 0.552417088944611 | epot = -15.3392933976713 | etot = -14.6175140345475 -873000 ekin = 0.172102391202427 | erot = 0.580058846013093 | epot = -15.3696752718142 | etot = -14.6175140345987 -874000 ekin = 0.178167002902688 | erot = 0.608852557306719 | epot = -15.404533594876 | etot = -14.6175140346666 -875000 ekin = 0.187388233891592 | erot = 0.637892396629009 | epot = -15.4427946652693 | etot = -14.6175140347487 -876000 ekin = 0.199433181368184 | erot = 0.666212376944545 | epot = -15.4831595931543 | etot = -14.6175140348416 -877000 ekin = 0.213822249051427 | erot = 0.692823325237341 | epot = -15.5241596092295 | etot = -14.6175140349408 -878000 ekin = 0.229955728386756 | erot = 0.716754212644264 | epot = -15.5642239760726 | etot = -14.6175140350416 -879000 ekin = 0.24714610464567 | erot = 0.737095186134359 | epot = -15.601755325919 | etot = -14.617514035139 -880000 ekin = 0.26465379700288 | erot = 0.753040153405439 | epot = -15.6352079856366 | etot = -14.6175140352283 -881000 ekin = 0.281723784261826 | erot = 0.763926241590759 | epot = -15.6631640611576 | etot = -14.617514035305 -882000 ekin = 0.297620641607206 | erot = 0.769267373447322 | epot = -15.6844020504202 | etot = -14.6175140353657 -883000 ekin = 0.311659967166528 | erot = 0.768779581882121 | epot = -15.6979535844563 | etot = -14.6175140354077 -884000 ekin = 0.323234773768187 | erot = 0.762396270683934 | epot = -15.7031450798816 | etot = -14.6175140354295 -885000 ekin = 0.331836099625414 | erot = 0.750272396067172 | epot = -15.6996225311231 | etot = -14.6175140354306 -886000 ekin = 0.33706775156411 | erot = 0.732777385265372 | epot = -15.6873591722412 | etot = -14.6175140354117 -887000 ekin = 0.338655649766352 | erot = 0.710477420749861 | epot = -15.6666471058904 | etot = -14.6175140353742 -888000 ekin = 0.336452632420901 | erot = 0.6841084171557 | epot = -15.6380750848969 | etot = -14.6175140353203 -889000 ekin = 0.330439768515659 | erot = 0.654541548239618 | epot = -15.6024953520081 | etot = -14.6175140352528 -890000 ekin = 0.320725208484789 | erot = 0.622743520026649 | epot = -15.5609827636858 | etot = -14.6175140351743 -891000 ekin = 0.307541386208951 | erot = 0.589733936087058 | epot = -15.5147893573841 | etot = -14.6175140350881 -892000 ekin = 0.291240998129697 | erot = 0.556542080397536 | epot = -15.4652971135242 | etot = -14.6175140349969 -893000 ekin = 0.272291667891157 | erot = 0.524165278720401 | epot = -15.4139709815154 | etot = -14.6175140349038 -894000 ekin = 0.251268620703245 | erot = 0.493530718297354 | epot = -15.3623133738117 | etot = -14.6175140348111 -895000 ekin = 0.228844131843401 | erot = 0.465462234286291 | epot = -15.3118204008511 | etot = -14.6175140347214 -896000 ekin = 0.205772103521686 | erot = 0.440653137307012 | epot = -15.2639392754662 | etot = -14.6175140346375 -897000 ekin = 0.182866017802818 | erot = 0.41964569375824 | epot = -15.2200257461228 | etot = -14.6175140345617 -898000 ekin = 0.160968870008375 | erot = 0.402817425242945 | epot = -15.1813003297484 | etot = -14.6175140344971 -899000 ekin = 0.140914625128323 | erot = 0.390374024163074 | epot = -15.1488026837378 | etot = -14.6175140344464 -900000 ekin = 0.123482269337613 | erot = 0.382348451689397 | epot = -15.1233447554396 | etot = -14.6175140344126 -901000 ekin = 0.109345484385286 | erot = 0.378605737554656 | epot = -15.1054652563382 | etot = -14.6175140343982 -902000 ekin = 0.0990229789071331 | erot = 0.378853140166514 | epot = -15.0953901534789 | etot = -14.6175140344052 -903000 ekin = 0.0928360184568331 | erot = 0.382655585826067 | epot = -15.0930056387171 | etot = -14.6175140344342 -904000 ekin = 0.090880112388556 | erot = 0.389456554773916 | epot = -15.0978507016463 | etot = -14.6175140344839 -905000 ekin = 0.0930167096532645 | erot = 0.398604648850404 | epot = -15.1091353930552 | etot = -14.6175140345515 -906000 ekin = 0.0988880708470082 | erot = 0.409385812369539 | epot = -15.125787917849 | etot = -14.6175140346324 -907000 ekin = 0.107954659148151 | erot = 0.421060528764331 | epot = -15.1465292226329 | etot = -14.6175140347204 -908000 ekin = 0.119550305155103 | erot = 0.432904367174592 | epot = -15.1699687071382 | etot = -14.6175140348085 -909000 ekin = 0.132947118364974 | erot = 0.444249232158161 | epot = -15.1947103854133 | etot = -14.6175140348901 -910000 ekin = 0.147420543333974 | erot = 0.454521879656246 | epot = -15.2194564579498 | etot = -14.6175140349596 -911000 ekin = 0.1623055063097 | erot = 0.463275978358893 | epot = -15.2430955196813 | etot = -14.6175140350127 -912000 ekin = 0.177037050913212 | erot = 0.470214361754332 | epot = -15.2647654477151 | etot = -14.6175140350476 -913000 ekin = 0.191172462463397 | erot = 0.475199092565833 | epot = -15.2838855900934 | etot = -14.6175140350642 -914000 ekin = 0.204395616840769 | erot = 0.478248345047336 | epot = -15.3001579969523 | etot = -14.6175140350642 -915000 ekin = 0.216507238695221 | erot = 0.479520616571487 | epot = -15.3135418903175 | etot = -14.6175140350508 -916000 ekin = 0.22740635239901 | erot = 0.479288139235317 | epot = -15.3242085266619 | etot = -14.6175140350275 -917000 ekin = 0.237068358847904 | erot = 0.47790239272228 | epot = -15.3324847865685 | etot = -14.6175140349984 -918000 ekin = 0.245524170398601 | erot = 0.475755244751353 | epot = -15.3387934501169 | etot = -14.6175140349669 -919000 ekin = 0.252843202023208 | erot = 0.473239468154888 | epot = -15.3435967051145 | etot = -14.6175140349364 -920000 ekin = 0.259121284814425 | erot = 0.470712244289296 | epot = -15.3473475640128 | etot = -14.6175140349091 -921000 ekin = 0.264473144075726 | erot = 0.468464808091583 | epot = -15.350451987054 | etot = -14.6175140348867 -922000 ekin = 0.269028180853159 | erot = 0.466700668341345 | epot = -15.3532428840647 | etot = -14.6175140348702 -923000 ekin = 0.272927944744977 | erot = 0.465523908451933 | epot = -15.3559658880565 | etot = -14.6175140348596 -924000 ekin = 0.27632379382835 | erot = 0.464938026324847 | epot = -15.3587758550076 | etot = -14.6175140348544 -925000 ekin = 0.279373649322731 | erot = 0.464854721381053 | epot = -15.3617424055578 | etot = -14.617514034854 -926000 ekin = 0.282237300897359 | erot = 0.465111106681621 | epot = -15.364862442436 | etot = -14.6175140348571 -927000 ekin = 0.285070250341276 | erot = 0.465493135294172 | epot = -15.3680774204977 | etot = -14.6175140348622 -928000 ekin = 0.288016501944431 | erot = 0.465762600719218 | epot = -15.3712931375322 | etot = -14.6175140348686 -929000 ekin = 0.291201026098216 | erot = 0.465684740680258 | epot = -15.3743998016531 | etot = -14.6175140348746 -930000 ekin = 0.294722459179011 | erot = 0.46505426199062 | epot = -15.3772907560491 | etot = -14.6175140348795 -931000 ekin = 0.298646764015314 | erot = 0.46371724845426 | epot = -15.379878047352 | etot = -14.6175140348824 -932000 ekin = 0.30300230463981 | erot = 0.461587311534084 | epot = -15.3821036510569 | etot = -14.617514034883 -933000 ekin = 0.307776651095006 | erot = 0.458654945592231 | epot = -15.3839456315686 | etot = -14.6175140348814 -934000 ekin = 0.312915338272225 | erot = 0.454989722656003 | epot = -15.3854190958059 | etot = -14.6175140348777 -935000 ekin = 0.318322768321516 | erot = 0.450735625551274 | epot = -15.3865724287453 | etot = -14.6175140348725 -936000 ekin = 0.323865441581208 | erot = 0.446100385695376 | epot = -15.387479862143 | etot = -14.6175140348664 -937000 ekin = 0.329377658420725 | erot = 0.441340069470882 | epot = -15.3882317627517 | etot = -14.6175140348601 -938000 ekin = 0.334669609401316 | erot = 0.436740154638295 | epot = -15.3889237988937 | etot = -14.6175140348541 -939000 ekin = 0.339538182698404 | erot = 0.432595723627046 | epot = -15.3896479411745 | etot = -14.617514034849 -940000 ekin = 0.343779460434926 | erot = 0.429190561372464 | epot = -15.3904840566525 | etot = -14.6175140348451 -941000 ekin = 0.347202304173565 | erot = 0.426777065358581 | epot = -15.3914934043749 | etot = -14.6175140348428 -942000 ekin = 0.349642062607354 | erot = 0.425558062625005 | epot = -15.3927141600744 | etot = -14.617514034842 -943000 ekin = 0.350973206935252 | erot = 0.425671371650571 | epot = -15.3941586134289 | etot = -14.617514034843 -944000 ekin = 0.351119786154226 | erot = 0.427178062458784 | epot = -15.3958118834587 | etot = -14.6175140348457 -945000 ekin = 0.350062816508175 | erot = 0.430055404932934 | epot = -15.397632256291 | etot = -14.6175140348498 -946000 ekin = 0.347844068536132 | erot = 0.434195447788954 | epot = -15.3995535511804 | etot = -14.6175140348553 -947000 ekin = 0.344566017440973 | erot = 0.439410327983287 | epot = -15.4014903802857 | etot = -14.6175140348614 -948000 ekin = 0.340388212506886 | erot = 0.445444378275965 | epot = -15.4033466256503 | etot = -14.6175140348675 -949000 ekin = 0.335520427168089 | erot = 0.451992965713356 | epot = -15.405027427754 | etot = -14.6175140348726 -950000 ekin = 0.330213181195942 | erot = 0.458727107974317 | epot = -15.4064543240458 | etot = -14.6175140348755 -951000 ekin = 0.324745816556292 | erot = 0.465321341195928 | epot = -15.4075811926278 | etot = -14.6175140348756 -952000 ekin = 0.319412679962154 | erot = 0.471482169175981 | epot = -15.40840888401 | etot = -14.6175140348719 -953000 ekin = 0.314508037100295 | erot = 0.476974139325829 | epot = -15.4089962112904 | etot = -14.6175140348643 -954000 ekin = 0.310309685024622 | erot = 0.481639431416537 | epot = -15.4094631512943 | etot = -14.6175140348532 -955000 ekin = 0.307061947765635 | erot = 0.485408201612612 | epot = -15.4099841842179 | etot = -14.6175140348396 -956000 ekin = 0.304958921289484 | erot = 0.488297803840366 | epot = -15.4107707599553 | etot = -14.6175140348255 -957000 ekin = 0.304129209169354 | erot = 0.490400499131608 | epot = -15.4120437431141 | etot = -14.6175140348131 -958000 ekin = 0.304623714620758 | erot = 0.491860923620771 | epot = -15.4139986730463 | etot = -14.6175140348048 -959000 ekin = 0.306408207892448 | erot = 0.492846142548464 | epot = -15.4167683852437 | etot = -14.6175140348028 -960000 ekin = 0.309362278814217 | erot = 0.493512316197957 | epot = -15.4203886298212 | etot = -14.617514034809 -961000 ekin = 0.313285873785905 | erot = 0.493972653387197 | epot = -15.4247725619971 | etot = -14.617514034824 -962000 ekin = 0.317913924785389 | erot = 0.494271324762711 | epot = -15.4296992843955 | etot = -14.6175140348474 -963000 ekin = 0.322938673954078 | erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776 -964000 ekin = 0.328038281532033 | erot = 0.494131108238473 | epot = -15.4396834246822 | etot = -14.6175140349117 -965000 ekin = 0.332909295684048 | erot = 0.493354750676282 | epot = -15.4437780813066 | etot = -14.6175140349462 -966000 ekin = 0.337299689763782 | erot = 0.491775167781756 | epot = -15.4465888925225 | etot = -14.6175140349769 -967000 ekin = 0.341038574327672 | erot = 0.489107134739068 | epot = -15.4476597440666 | etot = -14.6175140349999 -968000 ekin = 0.344058508087241 | erot = 0.485082040987962 | epot = -15.4466545840869 | etot = -14.6175140350117 -969000 ekin = 0.346406687227172 | erot = 0.479487053291733 | epot = -15.4434077755292 | etot = -14.6175140350103 -970000 ekin = 0.348242259951303 | erot = 0.472199376074833 | epot = -15.4379556710214 | etot = -14.6175140349953 -971000 ekin = 0.349818577908824 | erot = 0.46321104020724 | epot = -15.4305436530838 | etot = -14.6175140349678 -972000 ekin = 0.351451221504542 | erot = 0.452641107453832 | epot = -15.4216063638892 | etot = -14.6175140349308 -973000 ekin = 0.353474851841814 | erot = 0.440734047140308 | epot = -15.4117229338706 | etot = -14.6175140348885 -974000 ekin = 0.356193968986615 | erot = 0.427844962323066 | epot = -15.4015529661555 | etot = -14.6175140348458 -975000 ekin = 0.359834072252972 | erot = 0.41441397102154 | epot = -15.391762078082 | etot = -14.6175140348075 -976000 ekin = 0.364500158164539 | erot = 0.400933139115516 | epot = -15.3829473320579 | etot = -14.6175140347778 -977000 ekin = 0.370148756531585 | erot = 0.387909813696897 | epot = -15.3755726049882 | etot = -14.6175140347597 -978000 ekin = 0.376577842832097 | erot = 0.375830059083101 | epot = -15.3699219366698 | etot = -14.6175140347546 -979000 ekin = 0.383436289098875 | erot = 0.365125297247076 | epot = -15.3660756211083 | etot = -14.6175140347623 -980000 ekin = 0.39025154222181 | erot = 0.356144397460029 | epot = -15.3639099744636 | etot = -14.6175140347817 -981000 ekin = 0.396471539315466 | erot = 0.34913254719872 | epot = -15.3631181213242 | etot = -14.61751403481 -982000 ekin = 0.401514997591316 | erot = 0.344217435800717 | epot = -15.3632464682363 | etot = -14.6175140348443 -983000 ekin = 0.404823458769572 | erot = 0.341402706417443 | epot = -15.3637402000685 | etot = -14.6175140348815 -984000 ekin = 0.405908866684762 | erot = 0.340568324599231 | epot = -15.3639912262028 | etot = -14.6175140349188 -985000 ekin = 0.404391803059563 | erot = 0.341477444722043 | epot = -15.3633832827353 | etot = -14.6175140349537 -986000 ekin = 0.400027422799949 | erot = 0.343789434463128 | epot = -15.3613308922474 | etot = -14.6175140349843 -987000 ekin = 0.392718180743682 | erot = 0.347078806740175 | epot = -15.357311022493 | etot = -14.6175140350092 -988000 ekin = 0.38251423921323 | erot = 0.350859769148633 | epot = -15.3508880433891 | etot = -14.6175140350273 -989000 ekin = 0.36960372665301 | erot = 0.354615837190772 | epot = -15.3417335988814 | etot = -14.6175140350376 -990000 ekin = 0.354295674460579 | erot = 0.357833454089954 | epot = -15.3296431635899 | etot = -14.6175140350393 -991000 ekin = 0.336998529350858 | erot = 0.360037895319985 | epot = -15.3145504597026 | etot = -14.6175140350317 -992000 ekin = 0.318196763890059 | erot = 0.360829065192577 | epot = -15.2965398640969 | etot = -14.6175140350143 -993000 ekin = 0.298427479538372 | erot = 0.359914303090989 | epot = -15.2758558176161 | etot = -14.6175140349867 -994000 ekin = 0.278258203579959 | erot = 0.35713517096667 | epot = -15.2529074094957 | etot = -14.6175140349491 -995000 ekin = 0.25826647189504 | erot = 0.352485480213687 | epot = -15.2282659870109 | etot = -14.6175140349021 -996000 ekin = 0.239021351636035 | erot = 0.346118523028601 | epot = -15.2026539095118 | etot = -14.6175140348471 -997000 ekin = 0.221066818081189 | erot = 0.33834249244324 | epot = -15.1769233453105 | etot = -14.6175140347861 -998000 ekin = 0.204906835818305 | erot = 0.32960423350908 | epot = -15.1520251040489 | etot = -14.6175140347215 -999000 ekin = 0.190992053959206 | erot = 0.320462575794709 | epot = -15.1289686644102 | etot = -14.6175140346563 -1000000 ekin = 0.179708146665582 | erot = 0.311553394428723 | epot = -15.1087755756881 | etot = -14.6175140345938 - 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -0.00013590491 -Loop time of 20.562 on 4 procs for 1000000 steps with 10 atoms - -Performance: 42019.279 tau/day, 48633.425 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 | 0.64919 | 7.8156 | 14.197 | 201.2 | 38.01 -Bond | 0.087187 | 0.29612 | 0.4961 | 30.3 | 1.44 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.7094 | 2.016 | 2.3707 | 16.8 | 9.80 -Output | 1.6928e-05 | 2.0683e-05 | 2.2888e-05 | 0.0 | 0.00 -Modify | 0.23071 | 0.97353 | 1.6748 | 60.0 | 4.73 -Other | | 9.461 | | | 46.01 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 74 -Ave neighs/atom = 7.4 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 new file mode 100644 index 0000000000..2c09a4f99d --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 @@ -0,0 +1,178 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 + +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.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +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) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 +1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.00995035259649284 | erot = 0.0381961780846485 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564843 | erot = 0.19256586251551 | epot = -14.8583999612756 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605998 | erot = 0.24441787013151 | epot = -14.9223631366883 | etot = -14.6175140347962 +9000 ekin = 0.0727907119671751 | erot = 0.299521949931843 | epot = -14.989826696789 | etot = -14.6175140348899 +10000 ekin = 0.0850022498875221 | erot = 0.356777997217908 | epot = -15.0592942820869 | etot = -14.6175140349815 + 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 +Loop time of 0.149406 on 1 procs for 10000 steps with 10 atoms + +Performance: 57828.835 tau/day, 66931.522 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 | 0.11971 | 0.11971 | 0.11971 | 0.0 | 80.12 +Bond | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 3.43 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.91 +Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 +Modify | 0.018941 | 0.018941 | 0.018941 | 0.0 | 12.68 +Other | | 0.004268 | | | 2.86 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 new file mode 100644 index 0000000000..a326248cdb --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 @@ -0,0 +1,178 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 + +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.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +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) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 +1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.0099503525964896 | erot = 0.0381961780846438 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024861991 | erot = 0.0669935184860479 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356285965 | erot = 0.102878288094482 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591268 | erot = 0.145045420569809 | epot = -14.7994127665446 | etot = -14.6175140346156 +7000 ekin = 0.0483200640564584 | erot = 0.192565862515413 | epot = -14.8583999612755 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605635 | erot = 0.24441787013137 | epot = -14.9223631366881 | etot = -14.6175140347962 +9000 ekin = 0.072790711967127 | erot = 0.299521949931654 | epot = -14.9898266967887 | etot = -14.6175140348899 +10000 ekin = 0.0850022498874609 | erot = 0.356777997217666 | epot = -15.0592942820866 | etot = -14.6175140349815 + 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 +Loop time of 0.14583 on 4 procs for 10000 steps with 10 atoms + +Performance: 59247.054 tau/day, 68572.979 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0034175 | 0.055587 | 0.10059 | 17.9 | 38.12 +Bond | 0.00064635 | 0.002131 | 0.0035357 | 2.5 | 1.46 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.014538 | 0.014932 | 0.015271 | 0.2 | 10.24 +Output | 5.7459e-05 | 5.7697e-05 | 5.7936e-05 | 0.0 | 0.04 +Modify | 0.0012829 | 0.0063873 | 0.011321 | 5.2 | 4.38 +Other | | 0.06674 | | | 45.76 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 similarity index 99% rename from examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 rename to examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 index 451fe62e3c..3d4393e09b 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 1000000 +run 10000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 deleted file mode 100644 index 386fbd7579..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 +++ /dev/null @@ -1,1167 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -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 - -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 oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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) = 3.025 | 3.025 | 3.025 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-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 -0.0001320501 -Loop time of 47.7342 on 1 procs for 1000000 steps with 16 atoms - -Performance: 18100.242 tau/day, 20949.354 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 | 35.978 | 35.978 | 35.978 | 0.0 | 75.37 -Bond | 1.0053 | 1.0053 | 1.0053 | 0.0 | 2.11 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.28221 | 0.28221 | 0.28221 | 0.0 | 0.59 -Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 -Modify | 10.039 | 10.039 | 10.039 | 0.0 | 21.03 -Other | | 0.4294 | | | 0.90 - -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: 0:00:47 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 deleted file mode 100644 index 320d186f80..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 +++ /dev/null @@ -1,1167 +0,0 @@ -LAMMPS (24 Mar 2017) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -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 - -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 oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#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 - -#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) = 7.777 | 7.959 | 8.141 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-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 = 1.55115426482474 | 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 = -22.4384263756783 | etot = -17.2920302039039 -111000 ekin = 2.32472851347632 | erot = 2.09554567134106 | epot = -22.3756448055424 | etot = -17.955370620725 -112000 ekin = 2.91126509700492 | erot = 1.82787812400381 | 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 = 1.72370226125567 | epot = -22.3530732875163 | etot = -17.575121465875 -116000 ekin = 3.19934505541307 | erot = 3.20304074939431 | epot = -22.4112422200445 | etot = -16.0088564152371 -117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 -118000 ekin = 3.21704225120818 | erot = 1.46425401673932 | 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 = 3.08987281123524 | 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 = 1.93313584543738 | epot = -22.378088078826 | etot = -17.7102628886353 -125000 ekin = 2.77507735763211 | erot = 1.95244582221335 | 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 = -18.878256436931 -129000 ekin = 2.51522192674941 | erot = 2.38822614049101 | epot = -22.396225517968 | etot = -17.4927774507275 -130000 ekin = 1.61191166117177 | erot = 2.81688343133434 | epot = -22.341565060394 | etot = -17.9127699678879 -131000 ekin = 2.29569747740708 | erot = 2.28868769760912 | epot = -22.2184139794107 | etot = -17.6340288043945 -132000 ekin = 2.97393694467802 | erot = 2.36135254406015 | epot = -22.1410658382525 | etot = -16.8057763495143 -133000 ekin = 2.01357676743256 | 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 = -17.8864777033531 -136000 ekin = 1.63631696233012 | erot = 2.13166656554855 | epot = -22.0879615470249 | etot = -18.3199780191462 -137000 ekin = 2.36040439516093 | erot = 1.937854866329 | epot = -22.1234845924018 | etot = -17.8252253309118 -138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 -139000 ekin = 3.17560544591524 | erot = 2.24933296614108 | epot = -22.2966418842012 | etot = -16.8717034721449 -140000 ekin = 2.24781162873235 | erot = 3.05934139328613 | epot = -22.4681108223249 | etot = -17.1609578003064 -141000 ekin = 1.89078628042285 | erot = 3.13246933186327 | epot = -22.730922227649 | etot = -17.7076666153629 -142000 ekin = 2.51033894675651 | erot = 2.49428943091232 | epot = -22.8404165502847 | etot = -17.8357881726159 -143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890737 | etot = -17.7017158360679 -144000 ekin = 1.93074254879639 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 -145000 ekin = 1.82681171280412 | erot = 1.73674169257735 | epot = -22.6628534675149 | etot = -19.0993000621335 -146000 ekin = 2.42423538163981 | erot = 2.09087762946581 | epot = -22.6072904345337 | etot = -18.0921774234281 -147000 ekin = 1.44607209743073 | erot = 1.88012639062509 | epot = -22.5001275476876 | etot = -19.1739290596318 -148000 ekin = 1.9349809420382 | erot = 2.57774390934156 | epot = -22.4721664357448 | etot = -17.959441584365 -149000 ekin = 2.023702656427 | erot = 3.31795764580129 | epot = -22.3745153112138 | etot = -17.0328550089855 -150000 ekin = 2.48124469844233 | erot = 2.68185291250581 | epot = -22.1950329772129 | etot = -17.0319353662648 -151000 ekin = 2.76319440452883 | 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 = -21.6910123469877 | etot = -16.7929760256496 -154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490633 | etot = -17.1401142540543 -155000 ekin = 1.95766873014157 | erot = 2.67064554154833 | epot = -21.7315745360126 | etot = -17.1032602643227 -156000 ekin = 2.69830438989808 | erot = 2.24987636164773 | epot = -21.7962907570244 | etot = -16.8481100054785 -157000 ekin = 3.89340900899948 | erot = 2.7373331532516 | epot = -21.8437967078712 | etot = -15.2130545456202 -158000 ekin = 2.84737207100032 | erot = 2.70157958556584 | epot = -21.878244439129 | etot = -16.3292927825628 -159000 ekin = 3.1312088996125 | erot = 2.65375527842549 | epot = -21.8350703791794 | etot = -16.0501062011414 -160000 ekin = 2.54316260055465 | erot = 3.27950281054044 | epot = -21.8888467298127 | etot = -16.0661813187176 -161000 ekin = 2.49549109190182 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 -162000 ekin = 3.05200272259996 | erot = 2.59164651185652 | epot = -21.8439750046483 | etot = -16.2003257701918 -163000 ekin = 3.30374280597554 | erot = 2.2419396021266 | epot = -21.8717863279577 | etot = -16.3261039198555 -164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 -165000 ekin = 2.48919804649028 | erot = 2.59105984700638 | epot = -21.7395563276218 | etot = -16.6592984341251 -166000 ekin = 2.14880495285182 | erot = 3.05770380831397 | epot = -21.6850566092694 | etot = -16.4785478481036 -167000 ekin = 2.78181890034675 | erot = 2.90402826001926 | epot = -21.5971987360122 | etot = -15.9113515756462 -168000 ekin = 1.74726050172142 | erot = 2.76898886506122 | epot = -21.490566893224 | etot = -16.9743175264413 -169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 -170000 ekin = 1.69364478039988 | erot = 2.87928997590298 | epot = -21.4668806356843 | etot = -16.8939458793814 -171000 ekin = 2.14879448642638 | erot = 1.61442218455816 | epot = -21.3172106430715 | etot = -17.5539939720869 -172000 ekin = 1.68431962963431 | erot = 2.36087816720613 | epot = -21.1539793618528 | etot = -17.1087815650124 -173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 -174000 ekin = 2.49611606122761 | erot = 3.09665692560808 | epot = -20.9460348670979 | etot = -15.3532618802622 -175000 ekin = 2.61673440848865 | erot = 2.88720331620429 | epot = -20.8525764091519 | etot = -15.348638684459 -176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 -177000 ekin = 2.83236394902012 | erot = 2.81489135382761 | epot = -20.925759607446 | etot = -15.2785043045983 -178000 ekin = 3.17804494293424 | erot = 1.88346790512582 | epot = -21.0677853312893 | etot = -16.0062724832292 -179000 ekin = 2.33267448424064 | erot = 2.85731052069526 | epot = -21.1181390109479 | etot = -15.9281540060119 -180000 ekin = 2.39061531304011 | erot = 2.93791308775999 | epot = -21.1146449531392 | etot = -15.7861165523391 -181000 ekin = 2.79990361156737 | erot = 3.2889152028739 | epot = -21.0834365456108 | etot = -14.9946177311695 -182000 ekin = 3.02616507870526 | erot = 2.33414327030088 | epot = -21.0600545808658 | etot = -15.6997462318597 -183000 ekin = 2.45290144562467 | erot = 2.21141617846261 | 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 = 3.15122816264526 | epot = -20.4965070011281 | etot = -15.2722483894597 -187000 ekin = 2.44319481307615 | erot = 1.92784212082445 | epot = -20.5124982035642 | etot = -16.1414612696636 -188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 -189000 ekin = 1.6804728023783 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 -190000 ekin = 1.97184665786398 | erot = 2.95271452778011 | epot = -20.6376534135265 | etot = -15.7130922278824 -191000 ekin = 2.30626539196432 | erot = 2.64854814117513 | epot = -20.6037323569657 | etot = -15.6489188238262 -192000 ekin = 3.54976671698923 | erot = 2.91090725702116 | epot = -20.552550883251 | etot = -14.0918769092406 -193000 ekin = 2.63938438600417 | erot = 3.14409581682355 | epot = -20.5892132844066 | etot = -14.8057330815789 -194000 ekin = 2.67903757365036 | erot = 2.30768318132376 | epot = -20.4753987179502 | etot = -15.488677962976 -195000 ekin = 1.89257615363316 | erot = 2.64508051866103 | epot = -20.4197880125066 | etot = -15.8821313402124 -196000 ekin = 2.29151017050608 | erot = 2.32636787964873 | epot = -20.4440761857987 | etot = -15.8261981356439 -197000 ekin = 2.48344018982904 | erot = 2.56544009419632 | epot = -20.516126938087 | etot = -15.4672466540617 -198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 -199000 ekin = 1.50729232131931 | erot = 2.19878124720505 | epot = -20.5584754599869 | etot = -16.8524018914625 -200000 ekin = 1.64236235330806 | erot = 2.46736341802313 | epot = -20.5387924113649 | etot = -16.4290666400337 -201000 ekin = 2.627066472214 | erot = 2.61321940355395 | epot = -20.6089911163939 | etot = -15.368705240626 -202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733446 -203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999768 | etot = -16.9522376018069 -204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 -205000 ekin = 3.0460386009419 | erot = 3.24233043438683 | epot = -20.9297600758299 | etot = -14.6413910405012 -206000 ekin = 2.56775422508359 | erot = 2.20992928465511 | epot = -21.0192669133083 | etot = -16.2415834035696 -207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.1513990264881 | etot = -15.2011488990916 -208000 ekin = 2.51159742060494 | erot = 2.22948191756654 | epot = -21.2942477400986 | etot = -16.5531684019271 -209000 ekin = 3.78908644724162 | erot = 2.17660742759512 | epot = -21.4499700336111 | etot = -15.4842761587744 -210000 ekin = 3.03133642129733 | erot = 2.21595982730354 | epot = -21.5648709610245 | etot = -16.3175747124237 -211000 ekin = 1.63075564056512 | erot = 2.12650387194817 | epot = -21.6099552204253 | etot = -17.852695707912 -212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303426 -213000 ekin = 2.70688282449408 | erot = 1.96666534072977 | epot = -22.1170796448084 | etot = -17.4435314795845 -214000 ekin = 2.88993887341391 | erot = 3.16392577542177 | epot = -22.1689844550676 | etot = -16.1151198062319 -215000 ekin = 2.59587305508912 | erot = 1.84775314628516 | epot = -22.0799472955548 | etot = -17.6363210941805 -216000 ekin = 2.59710486720184 | erot = 2.7917023259487 | epot = -22.123050002636 | etot = -16.7342428094855 -217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 -218000 ekin = 2.42608117861514 | erot = 2.42380011003406 | epot = -22.2442965405807 | etot = -17.3944152519315 -219000 ekin = 2.31038806457502 | erot = 2.64910389607573 | epot = -22.2862511100887 | etot = -17.326759149438 -220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.293625326138 | etot = -18.2465560861304 -221000 ekin = 2.0597604328414 | erot = 2.46172578709591 | epot = -22.2693428350923 | etot = -17.747856615155 -222000 ekin = 1.56778478035701 | erot = 2.12765432596981 | epot = -22.1639011265164 | etot = -18.4684620201895 -223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941084 | etot = -18.3655899469387 -224000 ekin = 2.59436846043989 | erot = 2.94714248251078 | epot = -22.1101977210218 | etot = -16.5686867780712 -225000 ekin = 3.30446830369106 | erot = 2.86069163428056 | epot = -22.113033571733 | etot = -15.9478736337614 -226000 ekin = 3.03148439961004 | erot = 2.08577158411852 | epot = -22.1515480756286 | etot = -17.0342920919 -227000 ekin = 2.52473737037051 | erot = 3.15152330374791 | epot = -22.2272979755787 | etot = -16.5510373014602 -228000 ekin = 2.32773029487821 | erot = 2.67887550863526 | epot = -22.328984615758 | etot = -17.3223788122445 -229000 ekin = 2.908632187774 | erot = 2.89972099244785 | epot = -22.4590990625922 | etot = -16.6507458823704 -230000 ekin = 2.30901008738396 | erot = 3.48892218468537 | epot = -22.5811133380348 | etot = -16.7831810659655 -231000 ekin = 2.09445974553367 | erot = 3.10137653837904 | epot = -22.6273628788263 | etot = -17.4315265949136 -232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.509235006662 -233000 ekin = 2.31469131808301 | erot = 2.82702779723523 | epot = -22.5734680782721 | etot = -17.4317489629539 -234000 ekin = 2.08691986790862 | erot = 2.09006771152618 | epot = -22.5768924885421 | etot = -18.3999049091073 -235000 ekin = 2.43602788311011 | erot = 2.79756094595937 | epot = -22.5841308018507 | etot = -17.3505419727812 -236000 ekin = 2.93232983655882 | erot = 3.05945149934942 | epot = -22.501128172066 | etot = -16.5093468361577 -237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414795 | etot = -15.8951986439542 -238000 ekin = 2.46749959233529 | erot = 2.31630563795609 | epot = -22.3210409459326 | etot = -17.5372357156412 -239000 ekin = 2.10887317283391 | erot = 2.47562990634414 | epot = -22.3008221039948 | etot = -17.7163190248167 -240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436817 | etot = -17.8686892985803 -241000 ekin = 1.93966929781469 | erot = 1.41063904300122 | epot = -22.2367099354245 | etot = -18.8864015946086 -242000 ekin = 3.03220831764684 | erot = 2.02809667614525 | epot = -22.2529237351146 | etot = -17.1926187413225 -243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.276868026587 | etot = -17.6418954019859 -244000 ekin = 1.94630661585722 | erot = 2.3722540427007 | epot = -22.2272698315536 | etot = -17.9087091729957 -245000 ekin = 2.21268964174709 | erot = 2.75899365563148 | epot = -22.1926413343767 | etot = -17.2209580369981 -246000 ekin = 2.07547606015104 | erot = 2.22089229769684 | epot = -22.1194718227511 | etot = -17.8231034649033 -247000 ekin = 1.58341517009487 | erot = 3.06778333448389 | epot = -22.0033087190278 | etot = -17.352110214449 -248000 ekin = 2.13651389755269 | erot = 3.53502738921422 | epot = -21.8495423719647 | etot = -16.1780010851978 -249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.8139336708841 | etot = -16.3492775329114 -250000 ekin = 2.39365756609178 | erot = 2.39580124119371 | epot = -21.7677335444041 | etot = -16.9782747371186 -251000 ekin = 1.2828204065042 | erot = 2.24293125468608 | epot = -21.720961335271 | etot = -18.1952096740807 -252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.7157436468391 | etot = -17.8100706616851 -253000 ekin = 2.15844787240193 | erot = 2.599108391401 | epot = -21.6939194867274 | etot = -16.9363632229245 -254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 -255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217888 | etot = -17.3472605674349 -256000 ekin = 2.90570988017011 | erot = 2.61779108741194 | epot = -21.6304219101589 | etot = -16.1069209425768 -257000 ekin = 2.87227426842453 | erot = 2.08598550349755 | epot = -21.5998306482427 | etot = -16.6415708763207 -258000 ekin = 2.06365418401471 | erot = 2.33103720962374 | epot = -21.5019981919812 | etot = -17.1073067983428 -259000 ekin = 2.23106413601667 | erot = 2.88992031738565 | epot = -21.4929751490586 | etot = -16.3719906956563 -260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710748 | etot = -16.5945235013184 -261000 ekin = 2.09140199827798 | erot = 2.40209752473159 | epot = -21.4076397934529 | etot = -16.9141402704434 -262000 ekin = 2.36091906713391 | erot = 2.66652490187928 | epot = -21.3599371255921 | etot = -16.3324931565789 -263000 ekin = 2.21121697961579 | erot = 2.73059503173093 | epot = -21.4187723839514 | etot = -16.4769603726047 -264000 ekin = 2.28961718487932 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213784 -265000 ekin = 1.71596203334806 | erot = 1.76104932073226 | epot = -21.2034176623528 | etot = -17.7264063082725 -266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.081865694267 | etot = -16.4727345233107 -267000 ekin = 2.813938959256 | erot = 2.1423270532825 | epot = -21.1259701200623 | etot = -16.1697041075238 -268000 ekin = 3.10191854871685 | erot = 2.80451383793942 | epot = -21.0933882633303 | etot = -15.186955876674 -269000 ekin = 3.52550118014124 | erot = 2.35973600910592 | epot = -21.0585255577117 | etot = -15.1732883684646 -270000 ekin = 3.50731584216641 | erot = 1.86855463358786 | epot = -21.0937109465411 | etot = -15.7178404707868 -271000 ekin = 3.56753314536821 | erot = 2.08234599715571 | epot = -21.171785030296 | etot = -15.5219058877721 -272000 ekin = 2.43382567191708 | erot = 3.09591378837426 | epot = -21.2584464912719 | etot = -15.7287070309805 -273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267284 | etot = -15.819810125289 -274000 ekin = 2.46408091312733 | erot = 2.01407385193325 | epot = -21.3513679347442 | etot = -16.8732131696836 -275000 ekin = 2.45653813926169 | erot = 3.0678001028164 | epot = -21.3769507768007 | etot = -15.8526125347226 -276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634474 | etot = -15.671656654278 -277000 ekin = 2.21394865880381 | erot = 2.19504097967887 | epot = -21.2606836087454 | etot = -16.8516939702627 -278000 ekin = 2.75723780567064 | erot = 3.25107227641374 | epot = -21.1755556732392 | etot = -15.1672455911548 -279000 ekin = 2.50738352588257 | erot = 1.80312795092015 | epot = -21.119949297869 | etot = -16.8094378210663 -280000 ekin = 2.35419479075042 | erot = 1.75661043515291 | epot = -21.0612865360218 | etot = -16.9504813101184 -281000 ekin = 2.54091624756361 | erot = 2.29354970120308 | epot = -21.0950091005498 | etot = -16.2605431517831 -282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565005 | etot = -15.8039359123608 -283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.4031615768381 | etot = -16.7355123400928 -284000 ekin = 2.50149529685552 | erot = 3.1289485057255 | epot = -21.5256946024496 | etot = -15.8952507998685 -285000 ekin = 2.42104861452631 | erot = 1.77738842506871 | epot = -21.6343236201922 | etot = -17.4358865805972 -286000 ekin = 1.95703367775988 | erot = 2.02947038358404 | epot = -21.6777606373855 | etot = -17.6912565760416 -287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.709678841217 | etot = -16.5683804048391 -288000 ekin = 2.18408141161779 | erot = 1.69724000161795 | epot = -21.6059228036046 | etot = -17.7246013903688 -289000 ekin = 2.32975723406078 | erot = 1.67288237726622 | epot = -21.4690249265466 | etot = -17.4663853152196 -290000 ekin = 2.22773933829103 | erot = 2.00568808096403 | epot = -21.3936416309444 | etot = -17.1602142116893 -291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.3203096611521 | etot = -17.1770356877351 -292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.222571015269 | etot = -16.7246163579075 -293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.150311210566 | etot = -17.1319968622798 -294000 ekin = 2.15249843510191 | erot = 2.17548638187735 | epot = -21.1209057143322 | etot = -16.7929208973529 -295000 ekin = 2.1341724680407 | erot = 2.31578295657372 | epot = -21.023273761855 | etot = -16.5733183372406 -296000 ekin = 1.52381700282725 | erot = 2.92433462308731 | epot = -21.0839283123443 | etot = -16.6357766864297 -297000 ekin = 2.45165869902148 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011253 -298000 ekin = 1.77920935759372 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140466 -299000 ekin = 1.87538650376615 | erot = 1.65135039658662 | epot = -21.119277949862 | etot = -17.5925410495092 -300000 ekin = 2.31670567519938 | erot = 1.51090264865399 | epot = -21.1789130994511 | etot = -17.3513047755977 -301000 ekin = 2.00567209290794 | erot = 2.01270349508403 | epot = -21.2857234594099 | etot = -17.2673478714179 -302000 ekin = 1.78598592595272 | erot = 2.23540554928791 | epot = -21.3905601140029 | etot = -17.3691686387623 -303000 ekin = 2.73278841880506 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 -304000 ekin = 2.5809493598196 | erot = 2.00558555026354 | epot = -21.400198286629 | etot = -16.8136633765459 -305000 ekin = 2.43647384348742 | erot = 2.28275438290433 | epot = -21.3863075230184 | etot = -16.6670792966266 -306000 ekin = 2.14332823539982 | erot = 2.43384616344108 | epot = -21.3233075109442 | etot = -16.7461331121033 -307000 ekin = 3.21424191196813 | erot = 3.27591538479567 | epot = -21.289790084126 | etot = -14.7996327873622 -308000 ekin = 3.45838026839177 | erot = 2.68116130354005 | epot = -21.3419403426811 | etot = -15.2023987707493 -309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 -310000 ekin = 2.50977269558789 | erot = 2.34824464102404 | epot = -21.4648074532888 | etot = -16.6067901166769 -311000 ekin = 2.5748862881926 | erot = 2.29375467353798 | epot = -21.5151382155269 | etot = -16.6464972537963 -312000 ekin = 2.09623150906876 | erot = 2.93795890592973 | epot = -21.6260240426366 | etot = -16.5918336276381 -313000 ekin = 1.81844997291941 | erot = 2.28463898505894 | epot = -21.6999003790643 | etot = -17.596811421086 -314000 ekin = 2.32283241742321 | erot = 2.19580475273395 | epot = -21.6870491287185 | etot = -17.1684119585614 -315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193874 -316000 ekin = 2.1657114199577 | erot = 3.03124199276296 | epot = -21.7430929234306 | etot = -16.54613951071 -317000 ekin = 2.42793755919909 | erot = 3.57187833839243 | epot = -21.8303487369249 | etot = -15.8305328393334 -318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 -319000 ekin = 2.35032973997068 | erot = 3.16078759112676 | epot = -22.0387665246751 | etot = -16.5276491935776 -320000 ekin = 1.78202525445684 | erot = 2.83297321443626 | epot = -22.1187616541783 | etot = -17.5037631852852 -321000 ekin = 2.87441941784728 | erot = 2.26223197636946 | epot = -22.1065455913123 | etot = -16.9698941970956 -322000 ekin = 2.79013397204362 | erot = 2.68769432639937 | epot = -22.1121405540936 | etot = -16.6343122556507 -323000 ekin = 2.070121980457 | erot = 2.31830584817614 | epot = -22.1539458855415 | etot = -17.7655180569083 -324000 ekin = 2.58383941134684 | erot = 2.58296807603305 | epot = -22.1539753505052 | etot = -16.9871678631253 -325000 ekin = 3.43451304817783 | erot = 2.45405386180799 | epot = -21.938960387404 | etot = -16.0503934774182 -326000 ekin = 3.49680929786584 | erot = 2.85196633398114 | epot = -21.8204400999953 | etot = -15.4716644681484 -327000 ekin = 2.68799300805475 | erot = 2.21805195956658 | epot = -21.7892073548558 | etot = -16.8831623872344 -328000 ekin = 1.81477491971657 | erot = 2.35891534842887 | epot = -21.7275637950057 | etot = -17.5538735268603 -329000 ekin = 2.19319322627005 | erot = 2.40717958919079 | epot = -21.6826095784948 | etot = -17.0822367630339 -330000 ekin = 1.87131927244382 | erot = 2.03694340108432 | epot = -21.5934239674848 | etot = -17.6851612939566 -331000 ekin = 2.37197683084607 | erot = 1.80087022346347 | epot = -21.5641185835514 | etot = -17.3912715292419 -332000 ekin = 1.69601394569049 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 -333000 ekin = 1.59867443991714 | erot = 2.14911483871163 | epot = -21.7162173059518 | etot = -17.968428027323 -334000 ekin = 2.25811733625553 | erot = 2.62323988136569 | epot = -21.7749416190679 | etot = -16.8935844014467 -335000 ekin = 2.93433632601273 | erot = 3.10350297573265 | epot = -21.7966831809595 | etot = -15.7588438792141 -336000 ekin = 2.76337640462581 | erot = 2.54930710489016 | epot = -21.7180312833467 | etot = -16.4053477738307 -337000 ekin = 3.19235531401951 | erot = 3.871461468741 | epot = -21.8022396262892 | etot = -14.7384228435286 -338000 ekin = 2.33305125173567 | erot = 2.13094194678888 | epot = -21.8068682042896 | etot = -17.3428750057651 -339000 ekin = 1.71673308889604 | erot = 2.30964121170971 | epot = -21.7941224580796 | etot = -17.7677481574738 -340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880974 -341000 ekin = 1.69465464335694 | erot = 3.18694861883741 | epot = -21.7067352043109 | etot = -16.8251319421166 -342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 -343000 ekin = 3.08243814047349 | erot = 2.92174663333229 | epot = -21.5855979229594 | etot = -15.5814131491537 -344000 ekin = 2.94964594107349 | erot = 3.10231272046814 | epot = -21.5506154266351 | etot = -15.4986567650935 -345000 ekin = 2.34525111670595 | erot = 2.88045261854214 | epot = -21.530734043011 | etot = -16.3050303077629 -346000 ekin = 2.03136740406842 | erot = 3.44352096435561 | epot = -21.4703041890966 | etot = -15.9954158206726 -347000 ekin = 2.34515762081498 | erot = 1.91414074840887 | 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 = 2.85568682453816 | epot = -21.3165609660186 | etot = -16.182139935993 -352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 -353000 ekin = 1.74748047732916 | erot = 2.14191122851258 | epot = -21.3195625770357 | etot = -17.430170871194 -354000 ekin = 2.30492780756569 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567613 -355000 ekin = 2.32493886573113 | erot = 2.38411746089986 | epot = -21.339340741587 | etot = -16.630284414956 -356000 ekin = 2.97496495432681 | erot = 2.99166555175531 | epot = -21.2468948072712 | etot = -15.2802643011891 -357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 -358000 ekin = 2.06637919290965 | erot = 1.90765307155781 | epot = -21.2447441674953 | etot = -17.2707119030279 -359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 -360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095034 -361000 ekin = 2.41850555983883 | erot = 2.39054736245268 | epot = -21.2133787743639 | etot = -16.4043258520724 -362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 -363000 ekin = 3.21904252076973 | erot = 1.79717950163014 | epot = -21.2620537293498 | etot = -16.24583170695 -364000 ekin = 2.98456974484978 | erot = 2.18316673460244 | epot = -21.2883338312843 | etot = -16.120597351832 -365000 ekin = 2.49427392981408 | erot = 2.31205455481899 | epot = -21.4001153296815 | etot = -16.5937868450484 -366000 ekin = 2.61706523565787 | erot = 2.20229130507576 | epot = -21.4506718008963 | etot = -16.6313152601626 -367000 ekin = 2.24650816549397 | erot = 1.87906237362997 | epot = -21.5207044850599 | etot = -17.395133945936 -368000 ekin = 2.46672276241561 | erot = 2.37638546053105 | epot = -21.5628581383217 | etot = -16.719749915375 -369000 ekin = 2.0361463514985 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 -370000 ekin = 2.13410724028003 | erot = 2.17304603842011 | epot = -21.7343761700059 | etot = -17.4272228913057 -371000 ekin = 2.21722409826113 | erot = 2.11058746733931 | epot = -21.6422617131999 | etot = -17.3144501475994 -372000 ekin = 1.88083333566672 | erot = 1.90617172826128 | epot = -21.6005499693119 | etot = -17.8135449053839 -373000 ekin = 1.98298204516521 | erot = 1.7826768212841 | epot = -21.5708808628646 | etot = -17.8052219964153 -374000 ekin = 2.88981201933267 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 -375000 ekin = 2.31951869092548 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 -376000 ekin = 2.60113015271721 | erot = 2.31181306588443 | epot = -21.34681055463 | etot = -16.4338673360284 -377000 ekin = 2.23867315344603 | erot = 1.65923992926405 | epot = -21.2611852709132 | etot = -17.3632721882031 -378000 ekin = 2.38125181613767 | erot = 2.54002618279123 | epot = -21.2390275318703 | etot = -16.3177495329414 -379000 ekin = 2.06952281308678 | erot = 2.11888196225294 | epot = -21.1940256065771 | etot = -17.0056208312374 -380000 ekin = 2.59961269461524 | erot = 2.37512007885032 | epot = -21.1885781090515 | etot = -16.213845335586 -381000 ekin = 2.42019573552876 | erot = 2.20667402504615 | epot = -21.1989968748535 | etot = -16.5721271142786 -382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441546 | etot = -15.898496973445 -383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644323 -384000 ekin = 2.43156675693925 | erot = 2.00097327452754 | epot = -21.3434156392383 | etot = -16.9108756077715 -385000 ekin = 1.95152101616516 | erot = 3.28345377140316 | epot = -21.4173973675699 | etot = -16.1824225800016 -386000 ekin = 2.10919215730741 | erot = 2.90700736383438 | epot = -21.3963452767616 | etot = -16.3801457556198 -387000 ekin = 2.34448447096483 | erot = 2.50155013212482 | epot = -21.3487258248085 | etot = -16.5026912217188 -388000 ekin = 2.71771591111728 | erot = 2.76803950274557 | epot = -21.3515918112167 | etot = -15.8658363973538 -389000 ekin = 3.06825183100774 | erot = 3.06148533146043 | epot = -21.4826430036712 | etot = -15.352905841203 -390000 ekin = 2.56997560639923 | erot = 2.05646161654306 | epot = -21.5623801506969 | etot = -16.9359429277546 -391000 ekin = 2.1110114400687 | erot = 2.44612603817532 | epot = -21.6052888202632 | etot = -17.0481513420192 -392000 ekin = 2.58328475785099 | erot = 2.75249392862467 | epot = -21.7336094646939 | etot = -16.3978307782182 -393000 ekin = 2.03977041996533 | erot = 1.67448219405537 | epot = -21.8740604202475 | etot = -18.1598078062268 -394000 ekin = 2.1229408356241 | erot = 2.43410977254956 | epot = -21.9094739378951 | etot = -17.3524233297215 -395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 -396000 ekin = 3.18909661029635 | erot = 1.62675064803774 | epot = -21.852000027704 | etot = -17.0361527693699 -397000 ekin = 2.39161566907255 | erot = 2.17052346752456 | epot = -21.7939512244376 | etot = -17.2318120878405 -398000 ekin = 2.29946433742665 | erot = 2.18115834594541 | epot = -21.7285069861956 | etot = -17.2478843028235 -399000 ekin = 2.65449075133045 | erot = 2.80318185995815 | epot = -21.6503181327212 | etot = -16.1926455214326 -400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276796 -401000 ekin = 2.35073130822393 | erot = 3.12299222057742 | epot = -21.6675586342212 | etot = -16.1938351054199 -402000 ekin = 3.95550191914708 | erot = 3.58855023837879 | epot = -21.5840051268209 | etot = -14.039952969295 -403000 ekin = 3.59615502379622 | erot = 3.44558176696766 | epot = -21.5781150073618 | etot = -14.5363782165979 -404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641304 | etot = -16.1093505628483 -405000 ekin = 2.77241560720114 | erot = 3.10596549510785 | epot = -21.7046789178921 | etot = -15.8262978155831 -406000 ekin = 2.33934923007339 | erot = 2.04671975867732 | epot = -21.8191042863881 | etot = -17.4330352976373 -407000 ekin = 2.34277955096233 | erot = 1.89301717692528 | epot = -21.8450916691373 | etot = -17.6092949412497 -408000 ekin = 1.91561948833426 | erot = 2.1955160435361 | epot = -21.874404183535 | etot = -17.7632686516646 -409000 ekin = 1.98819074442449 | erot = 1.93870533007335 | epot = -21.9219030266971 | etot = -17.9950069521992 -410000 ekin = 1.59047218684375 | erot = 1.93259851333215 | epot = -21.9698907875581 | etot = -18.4468200873822 -411000 ekin = 1.88305362601542 | erot = 2.47249081001964 | epot = -22.0985208042932 | etot = -17.7429763682581 -412000 ekin = 2.51301623282815 | erot = 2.67550740966368 | epot = -22.2078537029906 | etot = -17.0193300604988 -413000 ekin = 2.81407439938451 | erot = 3.21402559358061 | epot = -22.1310120840188 | etot = -16.1029120910537 -414000 ekin = 2.79247479268938 | erot = 2.73425265524032 | epot = -22.0977113063587 | etot = -16.570983858429 -415000 ekin = 2.47916660937973 | erot = 2.25382914436718 | epot = -22.1646477745645 | etot = -17.4316520208176 -416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 -417000 ekin = 3.95877285814837 | erot = 2.43917045295872 | epot = -22.0789469190763 | etot = -15.6810036079692 -418000 ekin = 2.77978041892218 | erot = 2.67961998913592 | epot = -21.9429456651674 | etot = -16.4835452571093 -419000 ekin = 2.38024484823695 | erot = 2.99229133054454 | epot = -21.8677152868897 | etot = -16.4951791081082 -420000 ekin = 1.8087119495316 | erot = 1.84151089264677 | epot = -21.8596865313186 | etot = -18.2094636891402 -421000 ekin = 1.25971024821534 | erot = 1.84154088985395 | epot = -21.8144945739243 | etot = -18.713243435855 -422000 ekin = 1.38801644153196 | erot = 2.76287955544761 | epot = -21.9448046693443 | etot = -17.7939086723647 -423000 ekin = 1.61378102360037 | erot = 3.08643589903682 | epot = -21.9876910184368 | etot = -17.2874740957996 -424000 ekin = 2.38187559636675 | erot = 2.03497345340564 | epot = -22.0529622043823 | etot = -17.6361131546099 -425000 ekin = 2.30172600419956 | erot = 2.56124787306542 | epot = -22.0909144547264 | etot = -17.2279405774614 -426000 ekin = 2.08135734353847 | erot = 3.11029155110105 | epot = -22.0318884881516 | etot = -16.840239593512 -427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408585 | etot = -17.3325024961936 -428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967215 -429000 ekin = 1.6463484323549 | erot = 2.54977814749913 | epot = -21.8505053104909 | etot = -17.6543787306369 -430000 ekin = 2.66566369380164 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 -431000 ekin = 2.77262842672212 | erot = 1.57008239418361 | epot = -21.8682859290024 | etot = -17.5255751080967 -432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032473 -433000 ekin = 1.99645419170626 | erot = 2.46386731011039 | epot = -21.9426115259013 | etot = -17.4822900240846 -434000 ekin = 3.03855037499723 | erot = 2.70114732868001 | epot = -22.0521183162707 | etot = -16.3124206125934 -435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 -436000 ekin = 2.9919519436941 | erot = 2.00780906096745 | epot = -22.1944569501236 | 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 = 2.6972566722099 | epot = -22.15552566419 | etot = -17.0227878927553 -440000 ekin = 2.2623759777343 | erot = 3.00532913929839 | epot = -22.1911581748161 | etot = -16.9234530577835 -441000 ekin = 2.91169601545459 | erot = 2.87109172357539 | epot = -22.3349024428918 | etot = -16.5521147038619 -442000 ekin = 2.09099397022228 | erot = 1.73520313922451 | epot = -22.4051258365299 | etot = -18.5789287270832 -443000 ekin = 1.89190436364779 | erot = 2.0033880577304 | epot = -22.4571595679749 | etot = -18.5618671465967 -444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 -445000 ekin = 2.10794043544075 | erot = 2.27849500108989 | epot = -22.528911365565 | etot = -18.1424759290343 -446000 ekin = 2.43249129570082 | erot = 2.857987858417 | epot = -22.5578450371516 | etot = -17.2673658830337 -447000 ekin = 2.18427449291498 | erot = 2.9948705870288 | epot = -22.6332096652429 | etot = -17.4540645852991 -448000 ekin = 2.33125251154889 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 -449000 ekin = 2.34830834177128 | erot = 2.93433423081579 | epot = -22.6524261630772 | etot = -17.3697835904901 -450000 ekin = 1.83059864091627 | erot = 1.69583085832557 | epot = -22.5959718193006 | etot = -19.0695423200588 -451000 ekin = 1.97008420530445 | erot = 1.93005789483907 | epot = -22.6042016377466 | etot = -18.7040595376031 -452000 ekin = 1.36031716300771 | erot = 1.88416646481666 | epot = -22.5654500281941 | etot = -19.3209664003697 -453000 ekin = 2.08394677326601 | erot = 2.55637003071466 | epot = -22.3996731437446 | etot = -17.759356339764 -454000 ekin = 1.46122132979163 | erot = 2.19325045587991 | epot = -22.2559783518549 | etot = -18.6015065661833 -455000 ekin = 1.66159562683808 | erot = 2.72214658377913 | epot = -22.1100881227337 | etot = -17.7263459121165 -456000 ekin = 2.35139002285136 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 -457000 ekin = 2.02337666353787 | erot = 2.36288174917836 | epot = -21.987041986587 | etot = -17.6007835738707 -458000 ekin = 1.74388716034854 | erot = 2.25704341258626 | epot = -22.0124765184275 | etot = -18.0115459454927 -459000 ekin = 2.51302694941203 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 -460000 ekin = 2.20235980851235 | erot = 2.00073208070751 | epot = -22.0624281815267 | etot = -17.8593362923069 -461000 ekin = 2.27697813860511 | erot = 2.92153186175594 | epot = -22.0043780203814 | etot = -16.8058680200203 -462000 ekin = 2.61751250591993 | erot = 1.79446367088041 | epot = -22.034566251344 | etot = -17.6225900745436 -463000 ekin = 2.59076396942114 | erot = 3.29959067151567 | epot = -21.9680597931617 | etot = -16.0777051522249 -464000 ekin = 2.18897688760923 | erot = 2.37342380725931 | epot = -21.9014176363545 | etot = -17.3390169414859 -465000 ekin = 2.55336811292171 | erot = 3.60208553232435 | epot = -21.8218243406516 | etot = -15.6663706954055 -466000 ekin = 1.98087073364118 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 -467000 ekin = 1.63963444033068 | erot = 2.61720118783827 | epot = -21.9072568806945 | etot = -17.6504212525255 -468000 ekin = 1.11353612829142 | erot = 3.36362638075103 | epot = -21.9675488944805 | etot = -17.490386385438 -469000 ekin = 1.72228182007046 | erot = 2.77659856111655 | epot = -21.9967286251287 | etot = -17.4978482439417 -470000 ekin = 1.86957223270987 | erot = 2.88200736733018 | epot = -22.0532435258198 | etot = -17.3016639257798 -471000 ekin = 2.73889257490363 | erot = 2.33805868565126 | epot = -22.1018048913227 | etot = -17.0248536307678 -472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 -473000 ekin = 2.2834012228809 | erot = 2.08779065134066 | epot = -22.2062566289287 | etot = -17.8350647547071 -474000 ekin = 2.2375339334342 | erot = 2.18021358366906 | epot = -22.2186470965394 | etot = -17.8008995794361 -475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 -476000 ekin = 2.21750839437398 | erot = 1.76993465858265 | epot = -22.122840778158 | etot = -18.1353977252014 -477000 ekin = 2.49639604606981 | erot = 2.38997154938616 | epot = -22.0914213950017 | etot = -17.2050537995458 -478000 ekin = 1.92476411077776 | erot = 2.05068061613982 | epot = -22.1165013146126 | etot = -18.141056587695 -479000 ekin = 2.27814065534965 | erot = 3.09902158675162 | epot = -22.1039609371193 | etot = -16.726798695018 -480000 ekin = 1.67684718675217 | erot = 2.75298455656159 | epot = -22.107572084908 | etot = -17.6777403415942 -481000 ekin = 1.82004035403442 | erot = 2.94243611851483 | epot = -22.0570042571709 | etot = -17.2945277846216 -482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 -483000 ekin = 1.49597937205779 | erot = 1.99748154603234 | epot = -21.9846691787552 | etot = -18.4912082606651 -484000 ekin = 1.84801031899853 | erot = 2.33839306142132 | epot = -22.057622803598 | etot = -17.8712194231781 -485000 ekin = 1.63994449952444 | erot = 2.49474020960605 | epot = -22.0873319631203 | etot = -17.9526472539898 -486000 ekin = 1.86878710017944 | erot = 2.15121977781066 | epot = -22.0738722433192 | etot = -18.0538653653291 -487000 ekin = 2.36575535267026 | erot = 3.1012540127672 | epot = -22.144928398152 | etot = -16.6779190327145 -488000 ekin = 2.28442246943195 | erot = 3.25683393002514 | epot = -22.0988506325681 | etot = -16.557594233111 -489000 ekin = 2.42271484675 | erot = 2.545421459121 | epot = -22.0089541135478 | etot = -17.0408178076768 -490000 ekin = 2.15700463004959 | erot = 3.54046810332718 | epot = -21.9046622319151 | etot = -16.2071894985384 -491000 ekin = 2.21877065503535 | erot = 2.48745097433186 | epot = -21.7908019627883 | etot = -17.0845803334211 -492000 ekin = 2.42517437413503 | erot = 2.76311171529556 | epot = -21.7601749752715 | etot = -16.5718888858409 -493000 ekin = 1.78704503482098 | erot = 2.27560531894263 | epot = -21.8193757259442 | etot = -17.7567253721806 -494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129359 -495000 ekin = 2.13526814465422 | erot = 2.49327519100041 | epot = -21.9512664264056 | etot = -17.322723090751 -496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066747 | etot = -17.3324905422362 -497000 ekin = 2.51384009922531 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 -498000 ekin = 2.15599563393455 | erot = 1.79545847566161 | epot = -21.8684844569259 | etot = -17.9170303473297 -499000 ekin = 3.01748439271979 | erot = 1.75754764004203 | epot = -21.8933218662966 | etot = -17.1182898335348 -500000 ekin = 2.75260982901106 | erot = 2.51842805388797 | 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 = 1.79321931974652 | erot = 2.94204976962203 | epot = -21.4684952360274 | etot = -16.7332261466588 -504000 ekin = 1.67757593959819 | erot = 3.03667519772549 | epot = -21.3740498051044 | etot = -16.6597986677807 -505000 ekin = 2.71879314198246 | erot = 2.13553052885652 | epot = -21.3748517524097 | etot = -16.5205280815708 -506000 ekin = 2.26416011641767 | erot = 2.03983903573872 | epot = -21.3744734731022 | etot = -17.0704743209458 -507000 ekin = 3.1361217829786 | erot = 2.43598082432094 | epot = -21.4637546760327 | etot = -15.8916520687332 -508000 ekin = 2.50986106907072 | erot = 2.54739392181408 | epot = -21.6231060681634 | etot = -16.5658510772786 -509000 ekin = 2.11468804004737 | erot = 2.82565642150502 | epot = -21.7737120459513 | etot = -16.833367584399 -510000 ekin = 2.15001055304937 | erot = 1.42727017491936 | epot = -21.8417870574446 | etot = -18.2645063294759 -511000 ekin = 2.52545394756595 | erot = 2.75161712587396 | epot = -21.9086876613652 | etot = -16.6316165879253 -512000 ekin = 2.30866784309731 | erot = 2.74554976662382 | epot = -21.9096028664776 | etot = -16.8553852567565 -513000 ekin = 2.48902345599679 | erot = 2.14823762928073 | epot = -21.8729373600799 | etot = -17.2356762748023 -514000 ekin = 2.80071109914889 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 -515000 ekin = 2.54951114466541 | erot = 1.81830545608794 | epot = -22.1182236024142 | etot = -17.7504070016608 -516000 ekin = 2.82429114749714 | erot = 2.22223190254032 | epot = -22.2027443448739 | etot = -17.1562212948364 -517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163812 -518000 ekin = 2.19098614618396 | erot = 2.75233490105158 | epot = -22.2209877154937 | etot = -17.2776666682582 -519000 ekin = 2.24036502705843 | erot = 2.22532553600965 | epot = -22.3180679614818 | etot = -17.8523773984137 -520000 ekin = 1.89058003919379 | erot = 2.20041260684314 | epot = -22.4024099853452 | etot = -18.3114173393083 -521000 ekin = 2.59235690452871 | erot = 1.87867658572833 | epot = -22.562076955749 | etot = -18.091043465492 -522000 ekin = 3.47612340255834 | erot = 1.77091315262669 | epot = -22.6560013672146 | etot = -17.4089648120296 -523000 ekin = 2.86973311568959 | erot = 2.45931135481362 | epot = -22.7015468187878 | etot = -17.3725023482846 -524000 ekin = 2.43256318748705 | erot = 2.35726786724123 | epot = -22.6382055947879 | etot = -17.8483745400596 -525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927227 | etot = -18.3382606348432 -526000 ekin = 1.68941966580457 | erot = 1.56387338489763 | epot = -22.5489288531346 | etot = -19.2956358024324 -527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463172 -528000 ekin = 2.66412422381676 | erot = 2.81704928468167 | epot = -22.424921723381 | etot = -16.9437482148826 -529000 ekin = 2.68379060052796 | erot = 3.01205280488719 | epot = -22.4295574265689 | etot = -16.7337140211538 -530000 ekin = 2.58073227215728 | erot = 2.12870295195895 | epot = -22.2883086480465 | etot = -17.5788734239303 -531000 ekin = 2.96770457160388 | erot = 2.3539174245284 | epot = -22.185671173874 | etot = -16.8640491777417 -532000 ekin = 2.56038964370912 | erot = 2.30878740571671 | epot = -22.1997799918586 | etot = -17.3306029424328 -533000 ekin = 2.47143825522097 | erot = 2.96338918263316 | epot = -22.2065233272062 | etot = -16.771695889352 -534000 ekin = 2.10112886915673 | erot = 2.0617073534125 | epot = -22.2366529232831 | etot = -18.0738167007138 -535000 ekin = 3.76894732289842 | erot = 2.64646203076615 | epot = -22.2276744548844 | etot = -15.8122651012198 -536000 ekin = 2.7696162230836 | erot = 1.9580523477121 | epot = -22.165452917338 | etot = -17.4377843465423 -537000 ekin = 2.84154244437418 | erot = 2.62704512023092 | epot = -22.0849688339384 | etot = -16.6163812693333 -538000 ekin = 2.6844256357838 | erot = 2.11441739965432 | epot = -22.0125688846838 | etot = -17.2137258492457 -539000 ekin = 2.71421145807768 | erot = 2.40915133591279 | epot = -22.1313332530724 | etot = -17.0079704590819 -540000 ekin = 2.43518407250594 | erot = 2.49363815768249 | epot = -22.2749632551309 | etot = -17.3461410249425 -541000 ekin = 3.40444579850307 | erot = 2.79359613706623 | epot = -22.3466180642399 | etot = -16.1485761286706 -542000 ekin = 2.43275262454038 | erot = 2.89267129498909 | epot = -22.3556133688797 | etot = -17.0301894493503 -543000 ekin = 2.33375802900843 | erot = 2.8782226670354 | epot = -22.3545030310921 | etot = -17.1425223350483 -544000 ekin = 2.20372430185483 | erot = 1.45976141003991 | epot = -22.3227611685587 | etot = -18.659275456664 -545000 ekin = 2.44172510086273 | erot = 2.14426798374486 | epot = -22.3064237448697 | etot = -17.7204306602621 -546000 ekin = 1.97339115566055 | erot = 2.22847557914697 | epot = -22.2636677476265 | etot = -18.061801012819 -547000 ekin = 2.54002001617726 | erot = 1.88945501268907 | epot = -22.2158143598029 | etot = -17.7863393309366 -548000 ekin = 1.68526456618957 | erot = 1.65049155866195 | epot = -22.1214578510427 | etot = -18.7857017261912 -549000 ekin = 1.87014690614357 | erot = 2.68376307045223 | epot = -22.3040985050479 | etot = -17.7501885284521 -550000 ekin = 1.8122987774087 | erot = 1.59166644509218 | epot = -22.4560870327804 | etot = -19.0521218102795 -551000 ekin = 2.18773128797503 | erot = 2.27087388044657 | epot = -22.5158361799814 | etot = -18.0572310115598 -552000 ekin = 2.05249497087455 | erot = 2.50761265901317 | epot = -22.5719393540104 | etot = -18.0118317241227 -553000 ekin = 2.95454924363312 | erot = 2.14558063826842 | epot = -22.6616695566089 | etot = -17.5615396747074 -554000 ekin = 2.82907288726942 | erot = 1.93583607418193 | epot = -22.8114472173087 | etot = -18.0465382558574 -555000 ekin = 2.39144194814064 | erot = 2.26903467149231 | epot = -22.8607776699893 | etot = -18.2003010503564 -556000 ekin = 2.29377130416531 | erot = 2.58082229477441 | epot = -22.912355957237 | etot = -18.0377623582973 -557000 ekin = 2.83942594504113 | erot = 1.46630323732686 | epot = -22.995524783667 | etot = -18.689795601299 -558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374554 | etot = -18.2652786241169 -559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783112 | etot = -17.4216013379493 -560000 ekin = 3.06575014862304 | erot = 2.32407723614369 | epot = -23.0584521203812 | etot = -17.6686247356144 -561000 ekin = 2.86678914129225 | erot = 2.08494050984237 | epot = -22.9757329649368 | etot = -18.0240033138022 -562000 ekin = 3.27279507804288 | erot = 2.51484206553919 | epot = -22.876340054703 | etot = -17.0887029111209 -563000 ekin = 2.66038070150058 | erot = 1.6411653076616 | epot = -22.8496252506976 | etot = -18.5480792415354 -564000 ekin = 2.80463843262515 | erot = 2.52666063138349 | epot = -22.8040898690868 | etot = -17.4727908050782 -565000 ekin = 2.64623234011006 | erot = 2.04560086917497 | epot = -22.7528472206812 | etot = -18.0610140113961 -566000 ekin = 2.31861442156789 | erot = 2.17941765713977 | epot = -22.7559143900142 | etot = -18.2578823113065 -567000 ekin = 1.93226018038665 | erot = 2.82020539323093 | epot = -22.7113049006744 | etot = -17.9588393270568 -568000 ekin = 2.20139908423164 | erot = 2.21734716414422 | epot = -22.7309883250973 | etot = -18.3122420767214 -569000 ekin = 2.47190977966691 | erot = 2.65968832242272 | epot = -22.6724326928843 | etot = -17.5408345907946 -570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 -571000 ekin = 2.89014026085716 | erot = 2.95617526869998 | epot = -22.6585089246085 | etot = -16.8121933950514 -572000 ekin = 1.93596118948627 | erot = 3.77290573984752 | epot = -22.6179860492832 | etot = -16.9091191199494 -573000 ekin = 2.40454634711712 | erot = 2.31316721466244 | epot = -22.5941857447927 | etot = -17.8764721830132 -574000 ekin = 1.69171540489496 | erot = 2.32939319863946 | epot = -22.6485181547003 | etot = -18.6274095511659 -575000 ekin = 1.84147438222145 | erot = 1.86451086977538 | epot = -22.7257563443533 | etot = -19.0197710923564 -576000 ekin = 3.22125710715105 | erot = 2.95826776175098 | epot = -22.6735851458117 | etot = -16.4940602769097 -577000 ekin = 2.86653117003728 | erot = 2.88010628292142 | epot = -22.6061554079342 | etot = -16.8595179549755 -578000 ekin = 2.38032268318988 | erot = 2.7671019602175 | epot = -22.4015577816724 | etot = -17.254133138265 -579000 ekin = 2.40088404436445 | erot = 1.99411758494037 | epot = -22.2441807849415 | etot = -17.8491791556366 -580000 ekin = 2.62022193893446 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804603 -581000 ekin = 2.04609920382364 | erot = 3.02021971917519 | epot = -21.9713515823038 | etot = -16.9050326593049 -582000 ekin = 2.17556767215607 | erot = 3.10885810822425 | epot = -21.8451828402322 | etot = -16.5607570598519 -583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540348 | etot = -16.9669107312919 -584000 ekin = 2.99197492146327 | erot = 2.6185428756741 | epot = -21.801471166218 | etot = -16.1909533690806 -585000 ekin = 2.41600413666428 | erot = 2.49968403996097 | epot = -21.758207975142 | etot = -16.8425197985167 -586000 ekin = 3.57880609498066 | erot = 1.99026777936242 | epot = -21.7793800190222 | etot = -16.2103061446791 -587000 ekin = 3.5356931879588 | erot = 1.96660845702857 | epot = -21.7574182658134 | etot = -16.255116620826 -588000 ekin = 2.80385841316336 | erot = 1.58927534150912 | epot = -21.7290695763864 | etot = -17.3359358217139 -589000 ekin = 2.31178332958481 | erot = 2.19605556561578 | epot = -21.7771889269559 | etot = -17.2693500317554 -590000 ekin = 2.57159955455666 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082719 -591000 ekin = 1.90027597697965 | erot = 3.807942925131 | epot = -21.8693595444135 | etot = -16.1611406423029 -592000 ekin = 2.10287592275467 | erot = 2.85572724854608 | epot = -21.9132458203291 | etot = -16.9546426490283 -593000 ekin = 1.6630679389305 | erot = 2.4593797067513 | epot = -21.9499391362603 | etot = -17.8274914905785 -594000 ekin = 1.85147249869391 | erot = 2.37596539021725 | epot = -22.0748010854883 | etot = -17.8473631965771 -595000 ekin = 1.62801913987931 | erot = 2.13760745860406 | epot = -22.2650343535208 | etot = -18.4994077550374 -596000 ekin = 1.8507787756783 | erot = 1.55277904845735 | epot = -22.3618759263936 | etot = -18.958318102258 -597000 ekin = 2.21873580046472 | erot = 2.31247364510899 | epot = -22.4218283315558 | etot = -17.8906188859821 -598000 ekin = 1.87152940931079 | erot = 3.02770945247866 | epot = -22.4928956008977 | etot = -17.5936567391083 -599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 -600000 ekin = 2.63824255094171 | erot = 2.13280883838529 | epot = -22.4361553764614 | etot = -17.6651039871344 -601000 ekin = 2.95991744971104 | erot = 3.20891387142302 | epot = -22.3089419175364 | etot = -16.1401105964023 -602000 ekin = 2.94287171911394 | erot = 2.68015446943143 | epot = -22.2205146380183 | etot = -16.5974884494729 -603000 ekin = 2.59651768027527 | erot = 2.70994674634415 | epot = -22.1626040385702 | etot = -16.8561396119508 -604000 ekin = 1.79237423166218 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 -605000 ekin = 1.83068473031178 | erot = 2.27957438186889 | epot = -22.2254684973409 | etot = -18.1152093851602 -606000 ekin = 2.3318585405123 | erot = 2.19626289047849 | epot = -22.1692552740622 | etot = -17.6411338430714 -607000 ekin = 2.71184010988539 | erot = 2.97108975720826 | epot = -22.1536579122904 | etot = -16.4707280451968 -608000 ekin = 2.42009843612053 | erot = 2.4160965003039 | epot = -22.110570505977 | etot = -17.2743755695526 -609000 ekin = 1.88829617874732 | erot = 2.63290748875971 | epot = -21.9999822454274 | etot = -17.4787785779204 -610000 ekin = 3.00361337450474 | erot = 2.1770990927646 | epot = -21.9226199750059 | etot = -16.7419075077366 -611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 -612000 ekin = 2.52217588638914 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 -613000 ekin = 3.03676008822022 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 -614000 ekin = 2.28555718180927 | erot = 3.00540928021108 | epot = -22.076196502849 | etot = -16.7852300408287 -615000 ekin = 1.68510287809686 | erot = 2.62386193001631 | epot = -22.0327006368424 | etot = -17.7237358287293 -616000 ekin = 1.93880828018172 | erot = 2.84237691352499 | epot = -22.0612297066235 | etot = -17.2800445129167 -617000 ekin = 2.16704933019324 | erot = 2.51662857724104 | epot = -22.0595683849495 | etot = -17.3758904775152 -618000 ekin = 3.09933970351516 | erot = 2.74545743402537 | epot = -22.0170483082271 | etot = -16.1722511706866 -619000 ekin = 3.43176670397203 | erot = 2.12195823326367 | epot = -21.9875785418916 | etot = -16.4338536046559 -620000 ekin = 4.28780554984769 | erot = 2.22709196760531 | epot = -21.9605251543895 | etot = -15.4456276369365 -621000 ekin = 3.0817124482252 | erot = 2.57159564010566 | epot = -21.9025163812385 | etot = -16.2492082929077 -622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 -623000 ekin = 2.85452079274903 | erot = 2.89943500147418 | epot = -21.6852443941174 | etot = -15.9312885998942 -624000 ekin = 2.03273271064348 | erot = 3.41737453659277 | epot = -21.5180611078538 | etot = -16.0679538606176 -625000 ekin = 2.93860287466087 | erot = 2.67773023023639 | epot = -21.3855450802948 | etot = -15.7692119753975 -626000 ekin = 2.62772208534214 | erot = 2.18165419852426 | epot = -21.3747765229082 | etot = -16.5654002390418 -627000 ekin = 2.31977818310487 | erot = 2.39484209061114 | epot = -21.4372090577008 | etot = -16.7225887839848 -628000 ekin = 2.22183190227213 | erot = 2.76412054255637 | epot = -21.5969078027882 | etot = -16.6109553579597 -629000 ekin = 2.21761787409423 | erot = 1.98066149405243 | epot = -21.7578561859452 | etot = -17.5595768177986 -630000 ekin = 2.47350494176362 | erot = 2.13931642231379 | epot = -21.7773766650218 | etot = -17.1645553009444 -631000 ekin = 2.05047278007875 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 -632000 ekin = 1.64845667747476 | erot = 3.28396465847895 | epot = -21.8333012025328 | etot = -16.9008798665791 -633000 ekin = 2.3500132343185 | erot = 2.33909753328782 | epot = -21.9539301797825 | etot = -17.2648194121761 -634000 ekin = 2.35704893279045 | erot = 2.4648325451317 | epot = -22.0204072629832 | etot = -17.1985257850611 -635000 ekin = 1.98907577162677 | erot = 3.37071781675286 | epot = -22.0690924871448 | etot = -16.7092988987652 -636000 ekin = 2.50984196335063 | erot = 2.4868899453394 | epot = -22.0714906026257 | etot = -17.0747586939356 -637000 ekin = 2.77501317112848 | erot = 2.80709332215511 | epot = -21.9923972278243 | etot = -16.4102907345407 -638000 ekin = 2.43799129572064 | erot = 2.79007198504632 | epot = -22.0591413868447 | etot = -16.8310781060777 -639000 ekin = 1.88073995546173 | erot = 2.09679843998315 | epot = -22.0499554202514 | etot = -18.0724170248065 -640000 ekin = 2.08188045172847 | erot = 3.35894090591921 | epot = -21.9976614802368 | etot = -16.5568401225891 -641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.764227281409 -642000 ekin = 2.29630816296813 | erot = 2.69496533496292 | epot = -22.1529742829376 | etot = -17.1617007850066 -643000 ekin = 2.73580847855275 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 -644000 ekin = 2.87754738253099 | erot = 3.41752705378108 | epot = -22.1314614085222 | etot = -15.8363869722101 -645000 ekin = 2.42917363330758 | erot = 2.10617126422417 | epot = -22.0684179655268 | etot = -17.5330730679951 -646000 ekin = 2.69471397724187 | erot = 1.80009045225373 | epot = -21.899080412774 | etot = -17.4042759832784 -647000 ekin = 2.47700110999563 | erot = 1.99221351689818 | epot = -21.6986646197609 | etot = -17.2294499928671 -648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454865 | etot = -17.8512014503928 -649000 ekin = 2.56285740395647 | erot = 1.7492398457574 | epot = -22.193749898698 | etot = -17.8816526489841 -650000 ekin = 2.76035969172864 | erot = 2.20984080080436 | epot = -22.3536470081185 | etot = -17.3834465155855 -651000 ekin = 2.26255154523698 | erot = 3.27496991661066 | epot = -22.4274148303115 | etot = -16.8898933684638 -652000 ekin = 2.37279828196649 | erot = 2.29630046443082 | epot = -22.4456643066012 | etot = -17.7765655602039 -653000 ekin = 2.07651844100825 | erot = 2.14699861111495 | epot = -22.4487464586909 | etot = -18.2252294065677 -654000 ekin = 2.31499263290336 | erot = 1.84798657187727 | epot = -22.4715481148371 | etot = -18.3085689100565 -655000 ekin = 2.12344600536595 | erot = 1.79742316518917 | epot = -22.4407504825062 | etot = -18.5198813119511 -656000 ekin = 2.44238672537433 | erot = 2.33314467296102 | epot = -22.4050518721078 | etot = -17.6295204737724 -657000 ekin = 2.44684720738066 | erot = 2.8701090435522 | epot = -22.3954429054341 | etot = -17.0784866545012 -658000 ekin = 2.49369435044193 | erot = 2.86933833355584 | epot = -22.3577847118899 | etot = -16.9947520278921 -659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.223368870827 | etot = -16.0451184232443 -660000 ekin = 2.69464750718904 | erot = 1.98877163007961 | epot = -22.0868371976708 | etot = -17.4034180604021 -661000 ekin = 2.21484386108131 | erot = 2.52686187560577 | epot = -21.9324475602906 | etot = -17.1907418236035 -662000 ekin = 2.04483468145689 | erot = 2.52786214958085 | epot = -21.8656118118387 | etot = -17.2929149808009 -663000 ekin = 2.25554994547888 | erot = 2.29981193022508 | epot = -21.8121151333291 | etot = -17.2567532576251 -664000 ekin = 2.38378154392877 | erot = 1.87242521142839 | epot = -21.7163692740767 | etot = -17.4601625187196 -665000 ekin = 2.64936843119576 | erot = 2.29899861147532 | epot = -21.6597356727188 | etot = -16.7113686300477 -666000 ekin = 1.64494457505825 | erot = 2.30638161556459 | epot = -21.5641898301394 | etot = -17.6128636395165 -667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 -668000 ekin = 2.4984482511387 | erot = 3.27950898400316 | epot = -21.3387145475146 | etot = -15.5607573123728 -669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255719 | etot = -16.9773969777871 -670000 ekin = 2.23077474650819 | erot = 2.61363425835143 | epot = -21.200889249368 | etot = -16.3564802445084 -671000 ekin = 2.26765830930916 | erot = 2.16388121545908 | epot = -21.1515274648836 | etot = -16.7199879401153 -672000 ekin = 1.94916146819699 | erot = 1.65479713709718 | epot = -21.0650678898705 | etot = -17.4611092845763 -673000 ekin = 1.92556066199439 | erot = 2.07900172108798 | epot = -21.0394363569889 | etot = -17.0348739739065 -674000 ekin = 2.12432357869026 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 -675000 ekin = 2.06851819258985 | erot = 2.48317287761026 | epot = -21.1036073609478 | etot = -16.5519162907477 -676000 ekin = 2.45484997181755 | erot = 2.79183078710856 | epot = -21.1301283632783 | etot = -15.8834476043522 -677000 ekin = 2.20334154136532 | erot = 2.62444584525115 | epot = -21.1495626618895 | etot = -16.321775275273 -678000 ekin = 2.1472401432145 | erot = 2.79545747432264 | epot = -21.0405241444795 | etot = -16.0978265269423 -679000 ekin = 2.17033413623503 | erot = 2.18513653140294 | epot = -20.9421185444834 | etot = -16.5866478768454 -680000 ekin = 2.0995303513191 | erot = 2.68744418062156 | epot = -20.96987060062 | etot = -16.1828960686794 -681000 ekin = 2.18304447310098 | erot = 1.84812119436562 | epot = -21.0743862151371 | etot = -17.0432205476705 -682000 ekin = 3.04278123794938 | erot = 2.40409586716962 | epot = -21.0797568548334 | etot = -15.6328797497144 -683000 ekin = 2.86269023881705 | erot = 2.09728443896194 | epot = -21.0991655055584 | etot = -16.1391908277794 -684000 ekin = 1.98767037715953 | erot = 2.9959196882898 | epot = -21.1362036730577 | etot = -16.1526136076084 -685000 ekin = 1.57295457528713 | erot = 2.03034771002016 | epot = -21.146987158564 | etot = -17.5436848732567 -686000 ekin = 2.37743960028747 | erot = 2.54064910359147 | epot = -21.1479154694211 | etot = -16.2298267655422 -687000 ekin = 1.90905424981707 | erot = 2.87649471802562 | epot = -21.1390488337729 | etot = -16.3534998659303 -688000 ekin = 2.62740557427769 | erot = 2.25087525520175 | epot = -21.1259808926564 | etot = -16.247700063177 -689000 ekin = 2.68026630351849 | erot = 2.6526429118304 | epot = -21.2405393346747 | etot = -15.9076301193258 -690000 ekin = 2.56393304559924 | erot = 2.48495065222977 | epot = -21.4016015121778 | etot = -16.3527178143488 -691000 ekin = 2.19270435018289 | erot = 2.52704457861404 | epot = -21.5068265566119 | etot = -16.787077627815 -692000 ekin = 2.34077396593207 | erot = 3.24867065054241 | epot = -21.5176021816803 | etot = -15.9281575652058 -693000 ekin = 2.29029075483227 | erot = 3.0057489559252 | epot = -21.5358866889498 | etot = -16.2398469781924 -694000 ekin = 2.65674046511194 | erot = 2.58629868712488 | epot = -21.7490636357026 | etot = -16.5060244834658 -695000 ekin = 2.43126197328693 | erot = 1.19706323700545 | epot = -21.9401398969725 | etot = -18.3118146866802 -696000 ekin = 1.81474808623755 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 -697000 ekin = 2.39476771383887 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 -698000 ekin = 2.35926337724267 | erot = 1.92783320549515 | epot = -22.0277191263436 | etot = -17.7406225436057 -699000 ekin = 2.48176872675363 | erot = 2.56000644090341 | epot = -22.0212596021869 | etot = -16.9794844345299 -700000 ekin = 2.14129959772679 | erot = 2.29861037684921 | epot = -21.9318234409146 | etot = -17.4919134663386 -701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 -702000 ekin = 1.56275271552921 | erot = 2.01171151000642 | epot = -21.7865003044462 | etot = -18.2120360789105 -703000 ekin = 2.06065227779357 | erot = 2.17329473717682 | epot = -21.8026608939335 | etot = -17.5687138789631 -704000 ekin = 2.81952809577903 | erot = 1.94266087393332 | epot = -21.8212186788769 | etot = -17.0590297091646 -705000 ekin = 2.82050127519938 | erot = 2.18154028834386 | epot = -21.7752102636878 | etot = -16.7731687001446 -706000 ekin = 1.98267828238497 | erot = 2.32706466032388 | epot = -21.7893242385512 | etot = -17.4795812958423 -707000 ekin = 1.9119199256382 | erot = 2.05897787647104 | epot = -21.8430722730707 | etot = -17.8721744709615 -708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432184 | etot = -17.1689995697297 -709000 ekin = 2.87304116461984 | erot = 2.56843564623619 | epot = -21.904442472254 | etot = -16.462965661398 -710000 ekin = 2.19867234802447 | erot = 2.26714812026437 | epot = -21.8819798989583 | etot = -17.4161594306695 -711000 ekin = 2.3389229861775 | erot = 1.44633862250318 | epot = -21.9197827259336 | etot = -18.1345211172529 -712000 ekin = 2.57005480809075 | erot = 2.2870655996051 | epot = -22.0346026838636 | etot = -17.1774822761678 -713000 ekin = 1.98393390580316 | erot = 2.33525788511066 | epot = -22.1280127822608 | etot = -17.808820991347 -714000 ekin = 2.59844561627729 | erot = 2.10769412707777 | epot = -22.1916311346269 | etot = -17.4854913912719 -715000 ekin = 2.41851974197057 | erot = 3.74888525577189 | epot = -22.1607861798611 | etot = -15.9933811821186 -716000 ekin = 2.84180231325819 | erot = 2.85971600497619 | epot = -22.0686589684412 | etot = -16.3671406502068 -717000 ekin = 3.44841444935858 | erot = 3.22605040091162 | epot = -21.9727882885698 | etot = -15.2983234382996 -718000 ekin = 3.10436184228426 | erot = 3.94950630255786 | epot = -21.8709253031511 | etot = -14.817057158309 -719000 ekin = 2.37806574336788 | erot = 2.95502686702169 | epot = -21.8563367317645 | etot = -16.523244121375 -720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.8329644507669 | etot = -16.4858069484555 -721000 ekin = 1.6946894391771 | erot = 2.2319374275637 | epot = -21.7424084526643 | etot = -17.8157815859235 -722000 ekin = 1.90287140868432 | erot = 2.80483524098529 | epot = -21.7497487144859 | etot = -17.0420420648163 -723000 ekin = 2.36731223380046 | erot = 2.56327951769446 | epot = -21.6831418267135 | etot = -16.7525500752186 -724000 ekin = 1.73555921199202 | erot = 2.45238016332292 | epot = -21.6581802464112 | etot = -17.4702408710963 -725000 ekin = 2.29059437023039 | erot = 2.94575894857245 | epot = -21.7174261464808 | etot = -16.481072827678 -726000 ekin = 1.6348314779852 | erot = 2.30383185500796 | epot = -21.7564933587679 | etot = -17.8178300257747 -727000 ekin = 2.48240653489463 | erot = 3.20354227059191 | epot = -21.7912108634862 | etot = -16.1052620579997 -728000 ekin = 2.22769215153325 | erot = 2.16489072994622 | epot = -21.7890771091799 | etot = -17.3964942277004 -729000 ekin = 1.89768095869013 | erot = 1.6572167258809 | epot = -21.828690265207 | etot = -18.273792580636 -730000 ekin = 1.81050835100381 | erot = 2.15777747975244 | epot = -21.8264469741817 | etot = -17.8581611434255 -731000 ekin = 2.19898236908282 | erot = 2.98408098832206 | epot = -21.78613179764 | etot = -16.6030684402351 -732000 ekin = 2.43355047343304 | erot = 2.27170844305627 | epot = -21.6883863408735 | etot = -16.9831274243842 -733000 ekin = 3.07212273972684 | erot = 2.56783751855607 | epot = -21.7364921079321 | etot = -16.0965318496492 -734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 -735000 ekin = 2.14195880954703 | erot = 1.5562480724188 | epot = -21.8426856981853 | etot = -18.1444788162194 -736000 ekin = 2.14667447582535 | erot = 3.43698049451813 | epot = -21.9502105525335 | etot = -16.36655558219 -737000 ekin = 1.74866123585724 | erot = 3.58266975404538 | epot = -21.9688156583779 | etot = -16.6374846684753 -738000 ekin = 2.03996249374858 | erot = 2.50844136963081 | epot = -22.0013918784185 | etot = -17.4529880150391 -739000 ekin = 1.85238190118676 | erot = 2.20010970404148 | epot = -22.0186271684577 | etot = -17.9661355632294 -740000 ekin = 2.83862945300649 | erot = 2.79090377324796 | epot = -22.0338814904878 | etot = -16.4043482642334 -741000 ekin = 2.46678702773207 | erot = 2.91050038280045 | epot = -22.0853235069126 | etot = -16.7080360963801 -742000 ekin = 2.71529029375188 | erot = 3.27395653072503 | epot = -22.2140748190892 | etot = -16.2248279946123 -743000 ekin = 2.22536600879676 | erot = 3.21179247126421 | epot = -22.3431375024118 | etot = -16.9059790223508 -744000 ekin = 2.01371736615449 | erot = 3.77601393842181 | epot = -22.4261509869247 | etot = -16.6364196823484 -745000 ekin = 3.15730296333415 | erot = 2.31558796250714 | epot = -22.4108926873302 | etot = -16.9380017614889 -746000 ekin = 2.9774013013854 | erot = 2.63107362961468 | epot = -22.3694265664285 | etot = -16.7609516354285 -747000 ekin = 2.34209064832564 | erot = 2.04683419375201 | epot = -22.362862794452 | etot = -17.9739379523744 -748000 ekin = 2.37156256463876 | erot = 2.40538773919507 | epot = -22.3979208424336 | etot = -17.6209705385998 -749000 ekin = 2.06136855553992 | erot = 2.76585915349198 | epot = -22.3831536512816 | etot = -17.5559259422497 -750000 ekin = 1.6465677500269 | erot = 2.38368935068673 | epot = -22.444703911786 | etot = -18.4144468110724 -751000 ekin = 1.78122844885827 | erot = 2.81833836133589 | epot = -22.533438976529 | etot = -17.9338721663348 -752000 ekin = 1.34730592473949 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 -753000 ekin = 1.87571626319839 | erot = 2.45354665197219 | epot = -22.5588053116254 | etot = -18.2295423964549 -754000 ekin = 1.7497031355263 | erot = 2.74314075044426 | epot = -22.4698920344377 | etot = -17.9770481484671 -755000 ekin = 2.42081076696332 | erot = 2.41217357398057 | epot = -22.3964223120254 | etot = -17.5634379710815 -756000 ekin = 1.85475003398 | erot = 2.78259891044769 | epot = -22.320596272712 | etot = -17.6832473282843 -757000 ekin = 1.97578050121355 | erot = 2.51781218539579 | epot = -22.1263927786385 | etot = -17.6328000920292 -758000 ekin = 1.22826853890878 | erot = 2.60763168332871 | epot = -21.9863700054333 | etot = -18.1504697831958 -759000 ekin = 2.21637457917738 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.4956007116349 -760000 ekin = 2.68033406797328 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036723 -761000 ekin = 2.17537440635552 | erot = 2.27171718649739 | epot = -22.3344047362676 | etot = -17.8873131434147 -762000 ekin = 2.18577068124738 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 -763000 ekin = 2.45478818575914 | erot = 3.35299551820635 | epot = -22.4281249366375 | etot = -16.620341232672 -764000 ekin = 2.82872579097198 | erot = 2.78775814269904 | epot = -22.4216595904293 | etot = -16.8051756567583 -765000 ekin = 1.82575545759012 | erot = 2.76238969739238 | epot = -22.3222506299712 | etot = -17.7341054749887 -766000 ekin = 2.64667028577446 | erot = 2.30816231818548 | epot = -22.178450499249 | etot = -17.2236178952891 -767000 ekin = 2.57518863120179 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 -768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 -769000 ekin = 2.3968210365344 | erot = 2.30725355924691 | epot = -22.1808553751715 | etot = -17.4767807793902 -770000 ekin = 2.47007838986713 | erot = 3.2324442599133 | epot = -22.2845706013469 | etot = -16.5820479515665 -771000 ekin = 2.32978280625416 | erot = 2.29082247939233 | epot = -22.3223780040389 | etot = -17.7017727183924 -772000 ekin = 2.26109456847871 | erot = 3.00930315380543 | epot = -22.420252339108 | etot = -17.1498546168239 -773000 ekin = 2.23291379974971 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 -774000 ekin = 2.82112723374611 | erot = 2.20399964233336 | epot = -22.478004597296 | etot = -17.4528777212165 -775000 ekin = 1.80765894464448 | erot = 1.85918506821 | epot = -22.4072882679054 | etot = -18.7404442550509 -776000 ekin = 1.4002136736383 | erot = 3.15411215412015 | epot = -22.3650958887673 | etot = -17.8107700610088 -777000 ekin = 1.64184304615234 | erot = 2.80565056199557 | epot = -22.2758630382017 | etot = -17.8283694300538 -778000 ekin = 1.48552010960747 | erot = 2.23385655322066 | epot = -22.280627961357 | etot = -18.5612512985289 -779000 ekin = 1.8612416844269 | erot = 1.89467011122748 | epot = -22.3098169150752 | etot = -18.5539051194208 -780000 ekin = 1.69992943470698 | erot = 2.31253245346999 | epot = -22.3678364729485 | etot = -18.3553745847716 -781000 ekin = 2.09952906112346 | erot = 2.56012058482574 | epot = -22.4462778123775 | etot = -17.7866281664283 -782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 -783000 ekin = 2.16529384416182 | erot = 2.88344914114143 | epot = -22.2446053910143 | etot = -17.1958624057111 -784000 ekin = 2.82003342353257 | erot = 2.22795791523757 | epot = -22.2211041777196 | etot = -17.1731128389495 -785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307929 -786000 ekin = 2.80016717549673 | erot = 3.42867564957488 | epot = -22.249645155972 | etot = -16.0208023309004 -787000 ekin = 2.38498105317564 | erot = 3.01080705704522 | epot = -22.1644901078413 | etot = -16.7687019976204 -788000 ekin = 1.98689482841944 | erot = 2.00265266168407 | epot = -22.1102205855985 | etot = -18.120673095495 -789000 ekin = 2.4429381578802 | erot = 2.28303571912851 | epot = -22.0438356575627 | etot = -17.317861780554 -790000 ekin = 3.54942607073523 | erot = 2.80791853998026 | epot = -21.9672470303852 | etot = -15.6099024196697 -791000 ekin = 3.07978044254695 | erot = 2.41844793702322 | epot = -21.9558944305006 | etot = -16.4576660509305 -792000 ekin = 3.91878473045569 | erot = 1.97318255021653 | epot = -21.8851857762129 | etot = -15.9932184955406 -793000 ekin = 2.24379464034279 | erot = 2.58359475602036 | epot = -21.774610681239 | etot = -16.9472212848758 -794000 ekin = 2.14799943871595 | erot = 2.45378042225318 | epot = -21.6055963838422 | etot = -17.0038165228731 -795000 ekin = 1.62858645550717 | erot = 2.41208539626205 | epot = -21.4428264365968 | etot = -17.4021545848276 -796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 -797000 ekin = 1.82996184067328 | erot = 1.99906119944912 | epot = -21.3393574083459 | etot = -17.5103343682235 -798000 ekin = 2.25667499558209 | erot = 2.51245793530998 | epot = -21.3768565865698 | etot = -16.6077236556778 -799000 ekin = 1.90911035219009 | erot = 2.87369878279889 | epot = -21.3617435253193 | etot = -16.5789343903304 -800000 ekin = 2.1677625897713 | erot = 2.3474017295601 | epot = -21.2761013083254 | etot = -16.760936988994 -801000 ekin = 1.87638787205728 | erot = 1.64434088909027 | epot = -21.119685062831 | etot = -17.5989563016835 -802000 ekin = 2.22686790237102 | erot = 2.21112245128269 | epot = -21.0065136937552 | etot = -16.5685233401015 -803000 ekin = 2.68797844582698 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 -804000 ekin = 2.34860603481644 | erot = 2.89571698053519 | epot = -20.9203141084123 | etot = -15.6759910930607 -805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 -806000 ekin = 1.74735080203811 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 -807000 ekin = 1.56935370454675 | erot = 1.70438269927345 | epot = -20.7922156879383 | etot = -17.5184792841181 -808000 ekin = 2.10918656723178 | erot = 2.39856508826458 | epot = -20.8730295437323 | etot = -16.3652778882359 -809000 ekin = 2.6421817829379 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 -810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 -811000 ekin = 3.044772851549 | erot = 3.63336291459448 | epot = -20.8540215443024 | etot = -14.1758857781589 -812000 ekin = 2.15160716251187 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930156 -813000 ekin = 2.18680935122609 | erot = 3.17362835755789 | epot = -21.1408022790473 | etot = -15.7803645702634 -814000 ekin = 1.72092572696808 | erot = 2.99575126024499 | epot = -21.2437075371712 | etot = -16.5270305499581 -815000 ekin = 2.15299829462666 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 -816000 ekin = 2.70812245065399 | erot = 1.52125307187337 | epot = -21.2616781989935 | etot = -17.0323026764661 -817000 ekin = 2.58901717437677 | erot = 2.58536627670114 | epot = -21.3956545078513 | etot = -16.2212710567734 -818000 ekin = 2.27875756856436 | erot = 2.24624264725762 | epot = -21.4318935062254 | etot = -16.9068932904034 -819000 ekin = 2.10656184615864 | erot = 3.01130039050671 | epot = -21.4327594058407 | etot = -16.3148971691754 -820000 ekin = 2.45661353119087 | erot = 2.70775294944127 | epot = -21.3798106611916 | etot = -16.2154441805595 -821000 ekin = 2.56789243532195 | erot = 2.54922758508946 | epot = -21.3170915318809 | etot = -16.1999715114695 -822000 ekin = 3.57333066089329 | erot = 2.21054956102183 | epot = -21.2861057645662 | etot = -15.5022255426511 -823000 ekin = 3.55383413213107 | erot = 2.72435850620162 | epot = -21.2727846567926 | etot = -14.9945920184599 -824000 ekin = 4.1160622349429 | erot = 3.29139599112172 | epot = -21.2039659493682 | etot = -13.7965077233036 -825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 -826000 ekin = 1.71667097443836 | erot = 1.97830555981832 | epot = -20.877676668146 | etot = -17.1827001338893 -827000 ekin = 1.87676981471837 | erot = 2.56467088925009 | epot = -20.7862250182708 | etot = -16.3447843143024 -828000 ekin = 2.38071607948713 | erot = 2.54624446499465 | epot = -20.7057379171107 | etot = -15.778777372629 -829000 ekin = 2.23087866970086 | erot = 1.78456567522681 | epot = -20.6078136299298 | etot = -16.5923692850021 -830000 ekin = 2.54758016482261 | erot = 2.32440405635603 | epot = -20.4881081818274 | etot = -15.6161239606487 -831000 ekin = 2.68445862644274 | erot = 2.08263260479753 | epot = -20.3542193485844 | etot = -15.5871281173442 -832000 ekin = 2.63412360308727 | erot = 2.01244922883236 | epot = -20.215817212176 | etot = -15.5692443802563 -833000 ekin = 2.52816532834198 | erot = 2.59604450500369 | epot = -20.1546011863618 | etot = -15.0303913530161 -834000 ekin = 2.89178882882708 | erot = 2.32656568068784 | epot = -20.1544579940429 | etot = -14.936103484528 -835000 ekin = 2.77377023733644 | erot = 2.76167763911259 | epot = -20.2925945781537 | etot = -14.7571467017047 -836000 ekin = 2.5461758373878 | erot = 2.86272526489881 | epot = -20.4572179712234 | etot = -15.0483168689368 -837000 ekin = 1.73852270651189 | erot = 1.97943492340463 | epot = -20.5100877279362 | etot = -16.7921300980197 -838000 ekin = 1.97190789156808 | erot = 2.79058337256638 | epot = -20.5305299708183 | etot = -15.7680387066838 -839000 ekin = 1.97773711155226 | erot = 2.72413991034569 | epot = -20.5265807034223 | etot = -15.8247036815244 -840000 ekin = 1.72329638748709 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 -841000 ekin = 2.83071457484448 | erot = 2.84941397463212 | epot = -20.7926258530585 | etot = -15.1124973035819 -842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579288 | etot = -15.3921996067813 -843000 ekin = 2.04928376150595 | erot = 2.61288435498261 | epot = -20.8099267672998 | etot = -16.1477586508113 -844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352917 | etot = -17.3765391242144 -845000 ekin = 2.31382540600799 | erot = 2.32466241883301 | epot = -20.9823282893205 | etot = -16.3438404644795 -846000 ekin = 2.08903634512997 | erot = 2.31578856009953 | epot = -21.0646153757684 | etot = -16.6597904705389 -847000 ekin = 2.48001373621179 | erot = 2.63006614696695 | epot = -21.0262265568771 | etot = -15.9161466736983 -848000 ekin = 2.15184282735255 | erot = 1.47311006297177 | epot = -21.0583979355085 | etot = -17.4334450451842 -849000 ekin = 2.01842760273387 | erot = 2.48110730715335 | epot = -21.0805165806606 | etot = -16.5809816707734 -850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723644 -851000 ekin = 2.18005669935449 | erot = 2.93569398882538 | epot = -21.0924777064981 | etot = -15.9767270183182 -852000 ekin = 2.4696261459638 | erot = 2.47026576605629 | epot = -21.121182921383 | etot = -16.1812910093629 -853000 ekin = 2.39950550338299 | erot = 2.98750142132014 | epot = -21.0612995182631 | etot = -15.67429259356 -854000 ekin = 2.33465924490094 | erot = 2.85274307519462 | epot = -20.968723969517 | etot = -15.7813216494214 -855000 ekin = 2.3422738818298 | erot = 2.06894784165372 | epot = -20.9841257021182 | etot = -16.5729039786347 -856000 ekin = 2.50117711580693 | erot = 2.74791206324423 | epot = -20.8738269143243 | etot = -15.6247377352732 -857000 ekin = 2.54090672086302 | erot = 3.01990349760069 | epot = -20.7453092144205 | etot = -15.1844989959568 -858000 ekin = 3.06946696795817 | erot = 2.15496603972172 | epot = -20.6851307548641 | etot = -15.4606977471842 -859000 ekin = 2.85023303418271 | erot = 2.24419946408454 | epot = -20.6787263175177 | etot = -15.5842938192505 -860000 ekin = 2.81341243833326 | erot = 1.51974619370821 | epot = -20.6783502445099 | etot = -16.3451916124685 -861000 ekin = 2.27419936469319 | erot = 2.84736568193219 | epot = -20.6476685348769 | etot = -15.5261034882515 -862000 ekin = 2.99814535919907 | erot = 1.87200304458179 | epot = -20.6714218686896 | etot = -15.8012734649087 -863000 ekin = 2.82320132781551 | erot = 1.77959785908835 | epot = -20.7642045825074 | etot = -16.1614053956035 -864000 ekin = 2.91892607599649 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 -865000 ekin = 3.32989545880504 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 -866000 ekin = 2.85710406140164 | erot = 3.16185395635699 | epot = -21.1425088224093 | etot = -15.1235508046507 -867000 ekin = 2.74742982523498 | erot = 3.06773761977148 | epot = -21.134531707449 | etot = -15.3193642624426 -868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630059 | etot = -16.6502590010787 -869000 ekin = 2.92239964068214 | erot = 2.50065925324413 | epot = -21.0149378764857 | etot = -15.5918789825595 -870000 ekin = 2.48931117933877 | erot = 2.13038554226927 | epot = -20.9976655364142 | etot = -16.3779688148061 -871000 ekin = 2.19107246828585 | erot = 2.37839051284132 | epot = -20.8765191273408 | etot = -16.3070561462136 -872000 ekin = 1.55081886521515 | erot = 2.09762459684261 | epot = -20.8521940121747 | etot = -17.203750550117 -873000 ekin = 1.3896067615701 | erot = 2.27757856660906 | epot = -20.9255865429236 | etot = -17.2584012147445 -874000 ekin = 1.41282979514325 | erot = 2.76881886831622 | epot = -21.0901483490344 | etot = -16.9084996855749 -875000 ekin = 1.18979270807644 | erot = 2.71872907877546 | epot = -21.2270266717577 | etot = -17.3185048849058 -876000 ekin = 1.81100671707876 | erot = 2.98963277694411 | epot = -21.2472610575188 | etot = -16.446621563496 -877000 ekin = 2.36243541111364 | erot = 2.03609143795482 | epot = -21.3277863705839 | etot = -16.9292595215155 -878000 ekin = 2.12451961824681 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 -879000 ekin = 2.2716997631568 | erot = 2.70191568133045 | epot = -21.3119311913779 | etot = -16.3383157468906 -880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910293 -881000 ekin = 2.87483307600209 | erot = 2.33652901733378 | epot = -21.3292700652532 | etot = -16.1179079719173 -882000 ekin = 2.32758906799515 | erot = 2.16795489269515 | epot = -21.2584233833351 | etot = -16.7628794226448 -883000 ekin = 2.35908631800799 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 -884000 ekin = 2.52269362644082 | erot = 2.25025361307444 | epot = -20.9641879640376 | etot = -16.1912407245223 -885000 ekin = 2.84711898438829 | erot = 2.26506458535076 | epot = -20.9641383727442 | etot = -15.8519548030051 -886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 -887000 ekin = 2.68813414464724 | erot = 2.50204216522369 | epot = -21.067976555709 | etot = -15.8778002458381 -888000 ekin = 2.15187544250472 | erot = 2.83221089603917 | epot = -21.1763900792301 | etot = -16.1923037406862 -889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530619 | etot = -16.7302007347022 -890000 ekin = 1.78556825977743 | erot = 2.98410700070924 | epot = -21.186208638226 | etot = -16.4165333777394 -891000 ekin = 1.64917016933854 | erot = 2.2775040392346 | epot = -21.3189640243097 | etot = -17.3922898157365 -892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928634 -893000 ekin = 1.79314340564254 | erot = 1.84111074899918 | epot = -21.5470179462123 | etot = -17.9127637915706 -894000 ekin = 2.81442382935654 | erot = 2.80759818283315 | epot = -21.6538835081476 | etot = -16.031861495958 -895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164962 -896000 ekin = 1.6507008342202 | erot = 2.56296228195541 | epot = -21.8927812332096 | etot = -17.679118117034 -897000 ekin = 1.78139405234358 | erot = 2.35356223356247 | epot = -22.0286409132692 | etot = -17.8936846273632 -898000 ekin = 1.85207490030025 | erot = 2.39285557286479 | epot = -22.0495390022753 | etot = -17.8046085291103 -899000 ekin = 1.66216066819287 | erot = 3.04222938639383 | epot = -21.9579747350568 | etot = -17.2535846804701 -900000 ekin = 2.15165827067079 | erot = 2.62356927804176 | epot = -21.9156104880733 | etot = -17.1403829393607 -901000 ekin = 2.41248642142908 | erot = 2.69714418093218 | epot = -21.9837417963999 | etot = -16.8741111940386 -902000 ekin = 2.57545214239909 | erot = 2.40635843208184 | epot = -21.996436412966 | etot = -17.0146258384851 -903000 ekin = 2.40335601179058 | erot = 2.40575417529011 | epot = -22.0230111828253 | etot = -17.2139009957446 -904000 ekin = 1.99365997109403 | erot = 3.12264199705155 | epot = -22.0954468558153 | etot = -16.9791448876697 -905000 ekin = 2.45160047861299 | erot = 2.11889478277437 | epot = -22.0620083174753 | etot = -17.491513056088 -906000 ekin = 2.69446662881179 | erot = 1.66991631401457 | epot = -22.0555442490735 | etot = -17.6911613062472 -907000 ekin = 2.57344988637111 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 -908000 ekin = 2.96467760769891 | erot = 2.40252252045293 | epot = -22.0191047803794 | etot = -16.6519046522276 -909000 ekin = 3.12793409264581 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.813035209552 -910000 ekin = 2.92206025021313 | erot = 3.50302372345589 | epot = -22.1277774480558 | etot = -15.7026934743868 -911000 ekin = 1.85381948048669 | erot = 2.73401011795405 | epot = -22.1683975531304 | etot = -17.5805679546896 -912000 ekin = 2.64405242900444 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.6929561993211 -913000 ekin = 2.46824283660222 | erot = 2.03086335466052 | epot = -22.3203806242275 | etot = -17.8212744329648 -914000 ekin = 2.01871966356281 | erot = 2.94283156821208 | epot = -22.3513452914152 | etot = -17.3897940596404 -915000 ekin = 2.82676643872102 | erot = 2.11643553756711 | epot = -22.3640471312087 | etot = -17.4208451549205 -916000 ekin = 2.54227707175729 | erot = 3.23335822897872 | epot = -22.4652663102875 | etot = -16.6896310095515 -917000 ekin = 2.31676859881433 | erot = 2.24272005825761 | epot = -22.4635852813361 | etot = -17.9040966242641 -918000 ekin = 2.08681780124232 | erot = 2.05685815910104 | epot = -22.3748058531194 | etot = -18.231129892776 -919000 ekin = 2.60282015977208 | erot = 2.38968293687317 | epot = -22.3822670579485 | etot = -17.3897639613033 -920000 ekin = 3.21847224306531 | erot = 2.75010700480467 | epot = -22.4646189595793 | etot = -16.4960397117093 -921000 ekin = 2.67829101318105 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 -922000 ekin = 1.43283799739774 | 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 = 1.52248843908133 | epot = -22.6402388027506 | etot = -18.9743501535219 -925000 ekin = 2.26091939109784 | erot = 1.33050454776919 | epot = -22.5227280014395 | etot = -18.9313040625724 -926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 -927000 ekin = 2.5328908262125 | erot = 1.99783542507571 | epot = -22.5727269691716 | etot = -18.0420007178834 -928000 ekin = 2.57275295957812 | erot = 2.50503787417692 | epot = -22.7397714760282 | etot = -17.6619806422732 -929000 ekin = 2.66131598383108 | erot = 1.82871097568714 | epot = -22.7889092091996 | etot = -18.2988822496813 -930000 ekin = 2.41369096322635 | erot = 2.00598415451169 | epot = -22.802343205586 | etot = -18.3826680878479 -931000 ekin = 3.02636364754007 | erot = 2.11596225016102 | epot = -22.7562575819635 | etot = -17.6139316842624 -932000 ekin = 2.34573343934799 | erot = 1.88269819474442 | epot = -22.8028018252265 | etot = -18.5743701911341 -933000 ekin = 2.16951834533283 | erot = 2.85677231086966 | epot = -22.8240172791918 | etot = -17.7977266229894 -934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 -935000 ekin = 2.34485090948927 | erot = 2.23417606918542 | epot = -22.85888707632 | etot = -18.2798600976453 -936000 ekin = 2.28188124919414 | erot = 2.53015822921571 | epot = -22.9782518612072 | etot = -18.1662123827973 -937000 ekin = 2.30619254942948 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 -938000 ekin = 2.44229226509269 | erot = 2.00737414808354 | epot = -23.1363676072135 | etot = -18.6867011940373 -939000 ekin = 2.97744015155648 | erot = 2.10212870842129 | epot = -23.1206613400026 | etot = -18.0410924800248 -940000 ekin = 3.7421966126526 | erot = 2.68184060115532 | epot = -23.0494489680041 | etot = -16.6254117541962 -941000 ekin = 3.11307007541058 | erot = 2.28700344636989 | epot = -22.9451834918749 | etot = -17.5451099700944 -942000 ekin = 3.46654816859627 | erot = 1.87509182259239 | epot = -22.9048558084883 | etot = -17.5632158172997 -943000 ekin = 3.79224818385642 | erot = 2.70927084823341 | epot = -22.8698482349085 | etot = -16.3683292028187 -944000 ekin = 2.65995525590795 | erot = 2.74912726816421 | epot = -22.8317889960132 | etot = -17.422706471941 -945000 ekin = 2.54659137616624 | erot = 2.02239421261016 | epot = -22.725938832337 | etot = -18.1569532435606 -946000 ekin = 2.46388617435412 | erot = 1.67037983156325 | epot = -22.5545307163886 | etot = -18.4202647104712 -947000 ekin = 2.40803821488281 | erot = 1.99424876436282 | epot = -22.4581247656852 | etot = -18.0558377864396 -948000 ekin = 3.53604042034896 | erot = 2.5799787743484 | epot = -22.3226574127032 | etot = -16.2066382180059 -949000 ekin = 2.9885427180707 | erot = 2.43476486608199 | epot = -22.1081978358245 | etot = -16.6848902516719 -950000 ekin = 1.85098760333696 | erot = 3.01138499180169 | epot = -21.9481390655564 | etot = -17.0857664704178 -951000 ekin = 2.24140231384639 | erot = 2.36101456496683 | epot = -21.9054305662226 | etot = -17.3030136874094 -952000 ekin = 2.17674596142229 | erot = 1.66164476273624 | epot = -21.8857446244282 | etot = -18.0473539002697 -953000 ekin = 2.32434436644842 | erot = 1.96780923551529 | epot = -21.8640893071839 | etot = -17.5719357052202 -954000 ekin = 1.49071594272053 | erot = 3.34931219540536 | epot = -21.7966718941877 | etot = -16.9566437560618 -955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712774 | etot = -17.1475109766969 -956000 ekin = 1.69307087749047 | erot = 2.16469646035311 | epot = -21.6721199805375 | etot = -17.8143526426939 -957000 ekin = 1.73487330688787 | erot = 1.64307450157791 | epot = -21.6559256952542 | etot = -18.2779778867884 -958000 ekin = 1.60385894866933 | erot = 2.19168737006629 | epot = -21.6476897105174 | etot = -17.8521433917818 -959000 ekin = 2.59262245343361 | erot = 2.48219361032085 | epot = -21.6596277279705 | etot = -16.584811664216 -960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672137 | etot = -17.0510348905092 -961000 ekin = 2.27765806186204 | erot = 2.17958354193564 | epot = -21.6544957188757 | etot = -17.1972541150781 -962000 ekin = 1.66004639932187 | erot = 3.51004740828815 | epot = -21.6650529510448 | etot = -16.4949591434348 -963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497268 | etot = -18.1146022882282 -964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428097 | etot = -17.0884783216737 -965000 ekin = 2.10787439045543 | erot = 2.32210778851089 | epot = -21.5497920382512 | etot = -17.1198098592848 -966000 ekin = 3.1408040905672 | erot = 3.41823133718859 | epot = -21.5836404263087 | etot = -15.0246049985529 -967000 ekin = 3.0568623124503 | erot = 2.17332066321312 | epot = -21.5260931467357 | etot = -16.2959101710723 -968000 ekin = 2.05064192877793 | erot = 2.14124924922395 | epot = -21.4479972163208 | etot = -17.2561060383189 -969000 ekin = 2.21517858837653 | erot = 2.21735686304379 | epot = -21.3822587820383 | etot = -16.9497233306179 -970000 ekin = 2.44665062708038 | erot = 2.63919176763313 | epot = -21.3192840477867 | etot = -16.2334416530732 -971000 ekin = 2.47241679333996 | erot = 2.68621090896416 | epot = -21.3036698600043 | etot = -16.1450421577002 -972000 ekin = 3.18976408247807 | erot = 2.45901954667695 | epot = -21.2523934460447 | etot = -15.6036098168897 -973000 ekin = 3.35475115149159 | erot = 2.61012752320777 | epot = -21.183068859057 | etot = -15.2181901843576 -974000 ekin = 2.71127807449815 | erot = 2.1297435585203 | epot = -21.0816906098712 | etot = -16.2406689768527 -975000 ekin = 1.81295894463494 | erot = 2.07595649769211 | epot = -20.9964165264668 | etot = -17.1075010841398 -976000 ekin = 2.3761992679076 | erot = 1.37981441384236 | epot = -20.8930101654835 | etot = -17.1369964837335 -977000 ekin = 2.85555210767403 | erot = 3.03619369635209 | epot = -21.0095574945916 | etot = -15.1178116905655 -978000 ekin = 3.13849116757389 | erot = 3.01118356119965 | epot = -21.0732326779662 | etot = -14.9235579491927 -979000 ekin = 3.64170438280054 | erot = 2.46121267957824 | epot = -20.9593695826043 | etot = -14.8564525202255 -980000 ekin = 3.43680535726821 | erot = 3.27333588575054 | epot = -20.9004670674902 | etot = -14.1903258244714 -981000 ekin = 2.95806185202903 | erot = 2.46811293942084 | epot = -20.98680384597 | etot = -15.5606290545201 -982000 ekin = 2.05823037945997 | erot = 2.23573651589998 | epot = -21.0420814071853 | etot = -16.7481145118254 -983000 ekin = 2.5553610304344 | erot = 1.97272050888113 | epot = -21.0434200461187 | etot = -16.5153385068031 -984000 ekin = 2.32140326985734 | erot = 2.58284655378619 | epot = -21.0826601835728 | etot = -16.1784103599293 -985000 ekin = 2.30327577152247 | erot = 3.01569210622986 | epot = -21.1731422974946 | etot = -15.8541744197423 -986000 ekin = 2.0247579133688 | erot = 2.17885674714072 | epot = -21.2745593334951 | etot = -17.0709446729856 -987000 ekin = 2.38610984160001 | erot = 1.60437579739601 | epot = -21.2569575649581 | etot = -17.2664719259621 -988000 ekin = 2.73926231299059 | erot = 2.71146350841209 | epot = -21.1552791211024 | etot = -15.7045532996998 -989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068057 | etot = -15.9493013432003 -990000 ekin = 2.20943106152859 | erot = 2.59684886899362 | epot = -21.0203331776817 | etot = -16.2140532471594 -991000 ekin = 2.18249266283081 | erot = 2.5464965741117 | epot = -20.9130337682104 | etot = -16.1840445312678 -992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.9758495875099 | etot = -16.7819329863959 -993000 ekin = 1.37413745875443 | erot = 1.97736806672933 | epot = -21.0653195519546 | etot = -17.7138140264709 -994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.1261867461739 | etot = -16.7034581129628 -995000 ekin = 2.313206084368 | erot = 1.68064795849454 | epot = -21.1907262676308 | etot = -17.1968722247682 -996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841881 | etot = -15.3904438716183 -997000 ekin = 3.14117227050211 | erot = 2.13892951607982 | epot = -21.1714996184257 | etot = -15.8913978318438 -998000 ekin = 2.24297046385175 | erot = 3.02327291553882 | epot = -21.1032039558863 | etot = -15.8369605764957 -999000 ekin = 2.61553981530106 | erot = 1.73872891845711 | epot = -21.0217257279765 | etot = -16.6674569942184 -1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.020156604404 | etot = -15.8156669394675 - 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 -8.3808461e-05 -Loop time of 39.3636 on 4 procs for 1000000 steps with 16 atoms - -Performance: 21949.237 tau/day, 25404.210 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.71602 | 15.145 | 28.607 | 317.4 | 38.47 -Bond | 0.090624 | 0.44555 | 0.74546 | 44.3 | 1.13 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.0699 | 2.2587 | 2.5059 | 10.9 | 5.74 -Output | 3.0994e-05 | 4.0352e-05 | 4.5061e-05 | 0.0 | 0.00 -Modify | 0.21689 | 2.7926 | 5.2575 | 132.2 | 7.09 -Other | | 18.72 | | | 47.56 - -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: 0:00:39 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 new file mode 100644 index 0000000000..ba36d696fb --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 @@ -0,0 +1,178 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 + +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 + +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 oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +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) = 3.025 | 3.025 | 3.025 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-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 = 2.534186505221 | epot = -24.1246365663843 | etot = -19.8139098231361 +6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.886310828178 +7000 ekin = 3.22418765752177 | erot = 2.72037570174023 | epot = -23.9458569915548 | etot = -18.0012936322928 +8000 ekin = 2.83204202112963 | erot = 2.67060276413777 | 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 = -19.0930037884566 + 10000 0.11824805 -1.4953627 0.013284973 -1.3157914 -0.00012999454 +Loop time of 0.32781 on 1 procs for 10000 steps with 16 atoms + +Performance: 26356.746 tau/day, 30505.493 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 | 0.24211 | 0.24211 | 0.24211 | 0.0 | 73.86 +Bond | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 2.29 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.44 +Output | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.00 +Modify | 0.073331 | 0.073331 | 0.073331 | 0.0 | 22.37 +Other | | 0.003398 | | | 1.04 + +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: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 new file mode 100644 index 0000000000..3237d4849e --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 @@ -0,0 +1,178 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 + +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 + +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 oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA 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 0.1 6.0 0.4 0.9 0.32 0.6 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 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#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 + +#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 10000 +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) = 7.777 | 7.959 | 8.142 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-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 = 2.76107866472085 | epot = -24.2947953202752 | etot = -18.269381150125 +4000 ekin = 1.9203212531997 | erot = 2.13339438425299 | epot = -24.234098584123 | etot = -20.1803829466703 +5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 +6000 ekin = 2.18974627635306 | erot = 1.73271671162435 | epot = -24.1096616118305 | etot = -20.1871986238531 +7000 ekin = 2.65472853187395 | erot = 1.73258720631296 | 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 + 10000 0.10498994 -1.5020657 0.015857071 -1.3385665 -8.8930899e-05 +Loop time of 0.291642 on 4 procs for 10000 steps with 16 atoms + +Performance: 29625.313 tau/day, 34288.557 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0035026 | 0.1107 | 0.20674 | 28.3 | 37.96 +Bond | 0.00062203 | 0.0029532 | 0.0049176 | 3.6 | 1.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.016712 | 0.018041 | 0.01914 | 0.7 | 6.19 +Output | 5.0306e-05 | 5.424e-05 | 5.579e-05 | 0.0 | 0.02 +Modify | 0.0013862 | 0.020914 | 0.039594 | 11.7 | 7.17 +Other | | 0.139 | | | 47.65 + +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: 0:00:00 From a5f75bbabd3c2071770313e5ed074a58f10d0075 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 04:33:33 -0500 Subject: [PATCH 10/18] plug memory leaks in USER-CGDNA package pair styles --- src/USER-CGDNA/pair_oxdna2_coaxstk.cpp | 1 + src/USER-CGDNA/pair_oxdna_coaxstk.cpp | 1 + src/USER-CGDNA/pair_oxdna_hbond.cpp | 1 + src/USER-CGDNA/pair_oxdna_xstk.cpp | 1 + 4 files changed, 4 insertions(+) diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index 569f911eb9..0b220a3275 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -64,6 +64,7 @@ PairOxdna2Coaxstk::~PairOxdna2Coaxstk() memory->destroy(cut_cxst_hc); memory->destroy(b_cxst_lo); memory->destroy(b_cxst_hi); + memory->destroy(cutsq_cxst_hc); memory->destroy(a_cxst1); memory->destroy(theta_cxst1_0); diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index ca03bcb35c..ef0ff16150 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -64,6 +64,7 @@ PairOxdnaCoaxstk::~PairOxdnaCoaxstk() memory->destroy(cut_cxst_hc); memory->destroy(b_cxst_lo); memory->destroy(b_cxst_hi); + memory->destroy(cutsq_cxst_hc); memory->destroy(a_cxst1); memory->destroy(theta_cxst1_0); diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index cb9f61bd7e..d8305e30de 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -74,6 +74,7 @@ PairOxdnaHbond::~PairOxdnaHbond() memory->destroy(b_hb_lo); memory->destroy(b_hb_hi); memory->destroy(shift_hb); + memory->destroy(cutsq_hb_hc); memory->destroy(a_hb1); memory->destroy(theta_hb1_0); diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index c4c23bf2c9..a354a604fd 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -64,6 +64,7 @@ PairOxdnaXstk::~PairOxdnaXstk() memory->destroy(cut_xst_hc); memory->destroy(b_xst_lo); memory->destroy(b_xst_hi); + memory->destroy(cutsq_xst_hc); memory->destroy(a_xst1); memory->destroy(theta_xst1_0); From c44620f00e564874dd09d884999d108a0692eca3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 04:34:00 -0500 Subject: [PATCH 11/18] make sure all class pointers in the LAMMPS class are initialized to NULL some early use of the LAMMPS class may produce segmentation faults, if member classes are not yet initialized and their pointers are pointing to random locations. For NULL we can easily test. --- src/lammps.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/lammps.cpp b/src/lammps.cpp index 699efe37a3..894239924d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -65,13 +65,15 @@ static void print_style(FILE *fp, const char *str, int &pos); input is allocated at end after MPI info is setup ------------------------------------------------------------------------- */ -LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) +LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : + memory(NULL), error(NULL), universe(NULL), input(NULL), atom(NULL), + update(NULL), neighbor(NULL), comm(NULL), domain(NULL), force(NULL), + modify(NULL), group(NULL), output(NULL), timer(NULL), kokkos(NULL), + atomKK(NULL), memoryKK(NULL), python(NULL), citeme(NULL) { memory = new Memory(this); error = new Error(this); universe = new Universe(this,communicator); - output = NULL; - python = NULL; clientserver = 0; cslib = NULL; From 8ce60d8761c33f4b53c18a7bc07b91a97a3285cb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 05:03:26 -0500 Subject: [PATCH 12/18] update USER-CGSDK and USER-COLVARS log files --- ...angle => log.27Nov18.pegc12e8-angle.g++.1} | 64 +- .../log.27Nov18.pegc12e8-angle.g++.4 | 127 ++++ ...og.pegc12e8 => log.27Nov18.pegc12e8.g++.1} | 64 +- .../peg-verlet/log.27Nov18.pegc12e8.g++.4 | 127 ++++ .../log.27Nov18.sds-hybrid.g++.1 | 145 ++++ ...ds-hybrid => log.27Nov18.sds-hybrid.g++.4} | 50 +- .../log.27Nov18.sds-regular.g++.1 | 129 ++++ ...-regular => log.27Nov18.sds-regular.g++.4} | 43 +- ...vars => log.27Nov18.peptide-colvars.g++.1} | 518 +++++++++------ .../colvars/log.27Nov18.peptide-colvars.g++.4 | 629 ++++++++++++++++++ ...rs2 => log.27Nov18.peptide-colvars2.g++.1} | 171 +++-- .../log.27Nov18.peptide-colvars2.g++.4 | 260 ++++++++ .../colvars/log.27Nov18.peptide-spring.g++.1 | 163 +++++ .../colvars/log.27Nov18.peptide-spring.g++.4 | 163 +++++ .../colvars/log.27Nov18.peptide-spring2.g++.1 | 158 +++++ .../colvars/log.27Nov18.peptide-spring2.g++.4 | 158 +++++ examples/USER/colvars/log.peptide-colvars-1 | 516 -------------- examples/USER/colvars/log.peptide-colvars-4 | 516 -------------- examples/USER/colvars/log.peptide-colvars2-1 | 182 ----- examples/USER/colvars/log.peptide-colvars2-4 | 182 ----- examples/USER/colvars/log.peptide-spring | 150 ----- examples/USER/colvars/log.peptide-spring2 | 145 ---- examples/USER/colvars/out.colvars.state | 9 +- examples/USER/colvars/out.colvars.state.old | 23 + examples/USER/colvars/out.colvars.traj | 305 ++++++--- examples/USER/colvars/out2.colvars.state | 9 +- examples/USER/colvars/out2.colvars.traj | 204 +++--- examples/USER/colvars/peptide2.colvars.state | 7 +- examples/USER/colvars/peptide2.colvars.traj | 204 +++--- 29 files changed, 3044 insertions(+), 2377 deletions(-) rename examples/USER/cgsdk/peg-verlet/{log.pegc12e8-angle => log.27Nov18.pegc12e8-angle.g++.1} (66%) create mode 100644 examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 rename examples/USER/cgsdk/peg-verlet/{log.pegc12e8 => log.27Nov18.pegc12e8.g++.1} (66%) create mode 100644 examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 create mode 100644 examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 rename examples/USER/cgsdk/sds-monolayer/{log.sds-hybrid => log.27Nov18.sds-hybrid.g++.4} (72%) create mode 100644 examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 rename examples/USER/cgsdk/sds-monolayer/{log.sds-regular => log.27Nov18.sds-regular.g++.4} (72%) rename examples/USER/colvars/{log.peptide-colvars => log.27Nov18.peptide-colvars.g++.1} (52%) create mode 100644 examples/USER/colvars/log.27Nov18.peptide-colvars.g++.4 rename examples/USER/colvars/{log.peptide-colvars2 => log.27Nov18.peptide-colvars2.g++.1} (56%) create mode 100644 examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.4 create mode 100644 examples/USER/colvars/log.27Nov18.peptide-spring.g++.1 create mode 100644 examples/USER/colvars/log.27Nov18.peptide-spring.g++.4 create mode 100644 examples/USER/colvars/log.27Nov18.peptide-spring2.g++.1 create mode 100644 examples/USER/colvars/log.27Nov18.peptide-spring2.g++.4 delete mode 100644 examples/USER/colvars/log.peptide-colvars-1 delete mode 100644 examples/USER/colvars/log.peptide-colvars-4 delete mode 100644 examples/USER/colvars/log.peptide-colvars2-1 delete mode 100644 examples/USER/colvars/log.peptide-colvars2-4 delete mode 100644 examples/USER/colvars/log.peptide-spring delete mode 100644 examples/USER/colvars/log.peptide-spring2 create mode 100644 examples/USER/colvars/out.colvars.state.old diff --git a/examples/USER/cgsdk/peg-verlet/log.pegc12e8-angle b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 similarity index 66% rename from examples/USER/cgsdk/peg-verlet/log.pegc12e8-angle rename to examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 index c57ca24963..0650210418 100644 --- a/examples/USER/cgsdk/peg-verlet/log.pegc12e8-angle +++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide @@ -19,7 +18,7 @@ special_bonds lj/coul 0.0 0.0 1.0 read_data data.pegc12e8.gz orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200) - 2 by 1 by 1 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 40140 atoms reading velocities ... @@ -52,59 +51,71 @@ fix 1 all nvt temp 303.0 303.0 100.0 thermo_style multi thermo 200 run 1000 -Memory usage per processor = 12.4188 Mbytes +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 15 15 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/sdk, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 47.18 | 47.18 | 47.18 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = -217835.8659 KinEng = 36252.9606 Temp = 303.0000 PotEng = -254088.8265 E_bond = 4468.5931 E_angle = 3565.0955 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151 E_coul = 0.0000 E_long = 0.0000 Press = 114.4952 ----------------- Step 200 ----- CPU = 8.7547 (sec) ---------------- +---------------- Step 200 ----- CPU = 11.2079 (sec) ---------------- TotEng = -217870.2208 KinEng = 36451.9852 Temp = 304.6634 PotEng = -254322.2060 E_bond = 4534.3652 E_angle = 3349.2174 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262205.7887 E_coul = 0.0000 E_long = 0.0000 Press = 39.4030 ----------------- Step 400 ----- CPU = 17.7479 (sec) ---------------- +---------------- Step 400 ----- CPU = 22.6137 (sec) ---------------- TotEng = -218169.7022 KinEng = 36263.1022 Temp = 303.0848 PotEng = -254432.8045 E_bond = 4598.1819 E_angle = 3416.3763 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262447.3627 E_coul = 0.0000 E_long = 0.0000 Press = 9.8923 ----------------- Step 600 ----- CPU = 26.7299 (sec) ---------------- +---------------- Step 600 ----- CPU = 33.9441 (sec) ---------------- TotEng = -217912.9317 KinEng = 36465.5757 Temp = 304.7770 PotEng = -254378.5074 E_bond = 4648.1881 E_angle = 3412.8346 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262439.5301 E_coul = 0.0000 E_long = 0.0000 Press = 25.6392 ----------------- Step 800 ----- CPU = 35.8941 (sec) ---------------- +---------------- Step 800 ----- CPU = 45.4291 (sec) ---------------- TotEng = -218439.8078 KinEng = 36035.8518 Temp = 301.1854 PotEng = -254475.6596 E_bond = 4557.5842 E_angle = 3438.5605 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262471.8043 E_coul = 0.0000 E_long = 0.0000 Press = -1.6281 ----------------- Step 1000 ----- CPU = 45.1542 (sec) ---------------- +---------------- Step 1000 ----- CPU = 56.9328 (sec) ---------------- TotEng = -217925.0543 KinEng = 36271.3928 Temp = 303.1541 PotEng = -254196.4471 E_bond = 4624.7673 E_angle = 3487.7805 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262308.9949 E_coul = 0.0000 E_long = 0.0000 Press = -7.3081 +Loop time of 56.9329 on 1 procs for 1000 steps with 40140 atoms -Loop time of 45.1542 on 2 procs for 1000 steps with 40140 atoms -99.5% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 9.567 ns/day 2.509 hours/ns 22.146 timesteps/s +Performance: 7.588 ns/day, 3.163 hours/ns, 17.565 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 38.906 | 38.953 | 39.001 | 0.8 | 86.27 -Bond | 0.90927 | 0.96844 | 1.0276 | 6.0 | 2.14 -Neigh | 3.7623 | 3.7641 | 3.766 | 0.1 | 8.34 -Comm | 0.56974 | 0.67309 | 0.77643 | 12.6 | 1.49 -Output | 0.00067949 | 0.00072169 | 0.00076389 | 0.2 | 0.00 -Modify | 0.52627 | 0.53756 | 0.54885 | 1.5 | 1.19 -Other | | 0.2571 | | | 0.57 +Pair | 50.734 | 50.734 | 50.734 | 0.0 | 89.11 +Bond | 0.94032 | 0.94032 | 0.94032 | 0.0 | 1.65 +Neigh | 4.5195 | 4.5195 | 4.5195 | 0.0 | 7.94 +Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.26 +Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.00 +Modify | 0.47228 | 0.47228 | 0.47228 | 0.0 | 0.83 +Other | | 0.1154 | | | 0.20 -Nlocal: 20070 ave 20100 max 20040 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 20230.5 ave 20241 max 20220 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 2.84338e+06 ave 2.85198e+06 max 2.83477e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 40140 ave 40140 max 40140 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 25966 ave 25966 max 25966 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5.68676e+06 ave 5.68676e+06 max 5.68676e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5686756 Ave neighs/atom = 141.673 @@ -113,3 +124,4 @@ Neighbor list builds = 38 Dangerous builds = 0 #write_restart pegc12e8-1.restart +Total wall time: 0:00:57 diff --git a/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 new file mode 100644 index 0000000000..bebab0e390 --- /dev/null +++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +dimension 3 +atom_style angle + +# enforce that in z-direction there is only one +# processor (could be two) for optimal performance +processors * * 1 + +# read topology and force field +pair_style lj/sdk 15.0 +bond_style harmonic +angle_style sdk +special_bonds lj/coul 0.0 0.0 1.0 + +read_data data.pegc12e8.gz + orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 40140 atoms + reading velocities ... + 40140 velocities + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 13284 bonds + reading angles ... + 12177 angles + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of special neighbors + +neighbor 3.0 bin +neigh_modify delay 5 + +timestep 5.0 +#dump 1 all xtc 200 pegc12e8-1.xtc +#dump_modify 1 unwrap yes +#dump 2 all dcd 200 pegc12e8-1.dcd unwrap +#dump_modify 2 unwrap yes + +velocity all create 303.0 46659 mom yes rot yes dist gaussian + +fix 1 all nvt temp 303.0 303.0 100.0 + +thermo_style multi +thermo 200 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 15 15 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/sdk, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.87 | 15.87 | 15.87 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -217835.8659 KinEng = 36252.9606 Temp = 303.0000 +PotEng = -254088.8265 E_bond = 4468.5931 E_angle = 3565.0955 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151 +E_coul = 0.0000 E_long = 0.0000 Press = 114.4952 +---------------- Step 200 ----- CPU = 3.0597 (sec) ---------------- +TotEng = -217870.2208 KinEng = 36451.9852 Temp = 304.6634 +PotEng = -254322.2060 E_bond = 4534.3652 E_angle = 3349.2174 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262205.7887 +E_coul = 0.0000 E_long = 0.0000 Press = 39.4030 +---------------- Step 400 ----- CPU = 6.2514 (sec) ---------------- +TotEng = -218169.7022 KinEng = 36263.1022 Temp = 303.0848 +PotEng = -254432.8045 E_bond = 4598.1819 E_angle = 3416.3763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262447.3627 +E_coul = 0.0000 E_long = 0.0000 Press = 9.8923 +---------------- Step 600 ----- CPU = 9.4073 (sec) ---------------- +TotEng = -217912.9317 KinEng = 36465.5757 Temp = 304.7770 +PotEng = -254378.5074 E_bond = 4648.1881 E_angle = 3412.8346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262439.5301 +E_coul = 0.0000 E_long = 0.0000 Press = 25.6392 +---------------- Step 800 ----- CPU = 12.6096 (sec) ---------------- +TotEng = -218439.8078 KinEng = 36035.8518 Temp = 301.1854 +PotEng = -254475.6596 E_bond = 4557.5842 E_angle = 3438.5605 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262471.8043 +E_coul = 0.0000 E_long = 0.0000 Press = -1.6281 +---------------- Step 1000 ----- CPU = 15.9134 (sec) ---------------- +TotEng = -217925.0543 KinEng = 36271.3928 Temp = 303.1541 +PotEng = -254196.4471 E_bond = 4624.7673 E_angle = 3487.7805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262308.9949 +E_coul = 0.0000 E_long = 0.0000 Press = -7.3081 +Loop time of 15.9135 on 4 procs for 1000 steps with 40140 atoms + +Performance: 27.147 ns/day, 0.884 hours/ns, 62.840 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.325 | 13.6 | 13.755 | 4.7 | 85.46 +Bond | 0.2432 | 0.25007 | 0.25671 | 1.0 | 1.57 +Neigh | 1.2394 | 1.2399 | 1.2402 | 0.0 | 7.79 +Comm | 0.41026 | 0.5737 | 0.85471 | 23.4 | 3.61 +Output | 0.00025368 | 0.0004195 | 0.00091338 | 0.0 | 0.00 +Modify | 0.17159 | 0.17316 | 0.17459 | 0.3 | 1.09 +Other | | 0.0768 | | | 0.48 + +Nlocal: 10035 ave 10084 max 9971 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 14548.8 ave 14610 max 14509 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 1.42169e+06 ave 1.42961e+06 max 1.40922e+06 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 5686756 +Ave neighs/atom = 141.673 +Ave special neighs/atom = 1.26861 +Neighbor list builds = 38 +Dangerous builds = 0 +#write_restart pegc12e8-1.restart + +Total wall time: 0:00:16 diff --git a/examples/USER/cgsdk/peg-verlet/log.pegc12e8 b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 similarity index 66% rename from examples/USER/cgsdk/peg-verlet/log.pegc12e8 rename to examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 index 13f7a0cf18..3c85fcfb54 100644 --- a/examples/USER/cgsdk/peg-verlet/log.pegc12e8 +++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide @@ -19,7 +18,7 @@ special_bonds lj/coul 0.0 0.0 1.0 read_data data.pegc12e8.gz orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200) - 2 by 1 by 1 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 40140 atoms reading velocities ... @@ -52,59 +51,71 @@ fix 1 all nvt temp 303.0 303.0 100.0 thermo_style multi thermo 200 run 1000 -Memory usage per processor = 12.4188 Mbytes +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 15 15 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/sdk, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 47.18 | 47.18 | 47.18 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = -217990.7972 KinEng = 36252.9606 Temp = 303.0000 PotEng = -254243.7577 E_bond = 4468.5931 E_angle = 3410.1642 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151 E_coul = 0.0000 E_long = 0.0000 Press = 105.8245 ----------------- Step 200 ----- CPU = 8.6552 (sec) ---------------- +---------------- Step 200 ----- CPU = 11.2074 (sec) ---------------- TotEng = -218203.1886 KinEng = 36162.5201 Temp = 302.2441 PotEng = -254365.7087 E_bond = 4568.6683 E_angle = 3409.8838 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262344.2608 E_coul = 0.0000 E_long = 0.0000 Press = 29.3660 ----------------- Step 400 ----- CPU = 17.5807 (sec) ---------------- +---------------- Step 400 ----- CPU = 22.6113 (sec) ---------------- TotEng = -217955.7366 KinEng = 36340.4946 Temp = 303.7316 PotEng = -254296.2312 E_bond = 4621.0208 E_angle = 3512.1547 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262429.4067 E_coul = 0.0000 E_long = 0.0000 Press = 16.4419 ----------------- Step 600 ----- CPU = 28.1043 (sec) ---------------- +---------------- Step 600 ----- CPU = 34.0551 (sec) ---------------- TotEng = -218291.9151 KinEng = 36079.2122 Temp = 301.5478 PotEng = -254371.1273 E_bond = 4626.3494 E_angle = 3476.1668 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262473.6435 E_coul = 0.0000 E_long = 0.0000 Press = 14.0304 ----------------- Step 800 ----- CPU = 40.5132 (sec) ---------------- +---------------- Step 800 ----- CPU = 45.5316 (sec) ---------------- TotEng = -218539.5667 KinEng = 36042.0419 Temp = 301.2372 PotEng = -254581.6086 E_bond = 4563.0010 E_angle = 3616.1814 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262760.7910 E_coul = 0.0000 E_long = 0.0000 Press = -6.8312 ----------------- Step 1000 ----- CPU = 52.8166 (sec) ---------------- +---------------- Step 1000 ----- CPU = 56.9111 (sec) ---------------- TotEng = -217783.9370 KinEng = 36453.9620 Temp = 304.6800 PotEng = -254237.8990 E_bond = 4693.8725 E_angle = 3528.1925 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262459.9639 E_coul = 0.0000 E_long = 0.0000 Press = 0.0980 +Loop time of 56.9112 on 1 procs for 1000 steps with 40140 atoms -Loop time of 52.8166 on 2 procs for 1000 steps with 40140 atoms -99.6% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 8.179 ns/day 2.934 hours/ns 18.933 timesteps/s +Performance: 7.591 ns/day, 3.162 hours/ns, 17.571 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 45.657 | 45.84 | 46.022 | 2.7 | 86.79 -Bond | 0.98427 | 0.99283 | 1.0014 | 0.9 | 1.88 -Neigh | 4.4454 | 4.4458 | 4.4462 | 0.0 | 8.42 -Comm | 0.49872 | 0.6719 | 0.84508 | 21.1 | 1.27 -Output | 0.00076818 | 0.00083113 | 0.00089407 | 0.2 | 0.00 -Modify | 0.59218 | 0.59264 | 0.5931 | 0.1 | 1.12 -Other | | 0.2731 | | | 0.52 +Pair | 50.775 | 50.775 | 50.775 | 0.0 | 89.22 +Bond | 0.88358 | 0.88358 | 0.88358 | 0.0 | 1.55 +Neigh | 4.5176 | 4.5176 | 4.5176 | 0.0 | 7.94 +Comm | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.26 +Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 +Modify | 0.4728 | 0.4728 | 0.4728 | 0.0 | 0.83 +Other | | 0.1127 | | | 0.20 -Nlocal: 20070 ave 20109 max 20031 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 20234 ave 20281 max 20187 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 2.84584e+06 ave 2.85375e+06 max 2.83793e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 40140 ave 40140 max 40140 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 25968 ave 25968 max 25968 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5.69168e+06 ave 5.69168e+06 max 5.69168e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5691680 Ave neighs/atom = 141.796 @@ -113,3 +124,4 @@ Neighbor list builds = 38 Dangerous builds = 0 #write_restart pegc12e8-1.restart +Total wall time: 0:00:57 diff --git a/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 new file mode 100644 index 0000000000..b214e0d6bc --- /dev/null +++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +dimension 3 +atom_style angle + +# enforce that in z-direction there is only one +# processor (could be two) for optimal performance +processors * * 1 + +# read topology and force field +pair_style lj/sdk 15.0 +bond_style harmonic +angle_style harmonic +special_bonds lj/coul 0.0 0.0 1.0 + +read_data data.pegc12e8.gz + orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 40140 atoms + reading velocities ... + 40140 velocities + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 13284 bonds + reading angles ... + 12177 angles + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of special neighbors + +neighbor 3.0 bin +neigh_modify delay 5 + +timestep 5.0 +#dump 1 all xtc 200 pegc12e8-1.xtc +#dump_modify 1 unwrap yes +#dump 2 all dcd 200 pegc12e8-1.dcd unwrap +#dump_modify 2 unwrap yes + +velocity all create 303.0 46659 mom yes rot yes dist gaussian + +fix 1 all nvt temp 303.0 303.0 100.0 + +thermo_style multi +thermo 200 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 15 15 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/sdk, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.87 | 15.87 | 15.87 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -217990.7972 KinEng = 36252.9606 Temp = 303.0000 +PotEng = -254243.7577 E_bond = 4468.5931 E_angle = 3410.1642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151 +E_coul = 0.0000 E_long = 0.0000 Press = 105.8245 +---------------- Step 200 ----- CPU = 3.0107 (sec) ---------------- +TotEng = -218203.1886 KinEng = 36162.5201 Temp = 302.2441 +PotEng = -254365.7087 E_bond = 4568.6683 E_angle = 3409.8838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262344.2608 +E_coul = 0.0000 E_long = 0.0000 Press = 29.3660 +---------------- Step 400 ----- CPU = 6.1324 (sec) ---------------- +TotEng = -217955.7366 KinEng = 36340.4946 Temp = 303.7316 +PotEng = -254296.2312 E_bond = 4621.0208 E_angle = 3512.1547 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262429.4067 +E_coul = 0.0000 E_long = 0.0000 Press = 16.4419 +---------------- Step 600 ----- CPU = 9.3443 (sec) ---------------- +TotEng = -218291.9151 KinEng = 36079.2122 Temp = 301.5478 +PotEng = -254371.1273 E_bond = 4626.3494 E_angle = 3476.1668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262473.6435 +E_coul = 0.0000 E_long = 0.0000 Press = 14.0304 +---------------- Step 800 ----- CPU = 12.5388 (sec) ---------------- +TotEng = -218539.5667 KinEng = 36042.0419 Temp = 301.2372 +PotEng = -254581.6086 E_bond = 4563.0010 E_angle = 3616.1814 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262760.7910 +E_coul = 0.0000 E_long = 0.0000 Press = -6.8312 +---------------- Step 1000 ----- CPU = 15.7416 (sec) ---------------- +TotEng = -217783.9370 KinEng = 36453.9620 Temp = 304.6800 +PotEng = -254237.8990 E_bond = 4693.8725 E_angle = 3528.1925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262459.9639 +E_coul = 0.0000 E_long = 0.0000 Press = 0.0980 +Loop time of 15.7417 on 4 procs for 1000 steps with 40140 atoms + +Performance: 27.443 ns/day, 0.875 hours/ns, 63.525 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.591 | 13.612 | 13.626 | 0.4 | 86.47 +Bond | 0.22508 | 0.23213 | 0.23791 | 1.0 | 1.47 +Neigh | 1.2257 | 1.2261 | 1.2266 | 0.0 | 7.79 +Comm | 0.39628 | 0.41769 | 0.44666 | 2.9 | 2.65 +Output | 0.000247 | 0.00041109 | 0.00090098 | 0.0 | 0.00 +Modify | 0.17674 | 0.17803 | 0.17952 | 0.2 | 1.13 +Other | | 0.07576 | | | 0.48 + +Nlocal: 10035 ave 10098 max 10004 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 14546.5 ave 14564 max 14503 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 1.42292e+06 ave 1.43408e+06 max 1.41615e+06 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 5691680 +Ave neighs/atom = 141.796 +Ave special neighs/atom = 1.26861 +Neighbor list builds = 38 +Dangerous builds = 0 +#write_restart pegc12e8-1.restart + +Total wall time: 0:00:15 diff --git a/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 new file mode 100644 index 0000000000..65ad480bdd --- /dev/null +++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 @@ -0,0 +1,145 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# coarse grained SDS surfactant monolayer + +units real +dimension 3 +atom_style full +processors * * 1 + +pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5 +bond_style harmonic +angle_style sdk +special_bonds lj/coul 0.0 0.0 1.0 + +read_data data.sds.gz + orthogonal box = (-27.713 -27.713 -200) to (193.991 83.139 200) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 31280 atoms + reading velocities ... + 31280 velocities + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4096 bonds + reading angles ... + 3072 angles + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of special neighbors + +pair_coeff 1 4 coul/long # SO4 SOD +pair_coeff 4 4 coul/long # SOD SOD +pair_coeff 1 1 lj/sdk lj9_6 0.7000 4.3210 # SO4 SO4 +pair_coeff 1 2 lj/sdk lj9_6 0.3830 4.4135 # SO4 CM +pair_coeff 1 3 lj/sdk lj9_6 0.4050 4.4530 # SO4 CT +pair_coeff 1 4 lj/sdk lj12_4 1.1000 4.1000 # SO4 SOD +pair_coeff 1 5 lj/sdk lj12_4 1.1000 4.1000 # SO4 W +pair_coeff 2 2 lj/sdk lj9_6 0.4200 4.5060 # CM CM +pair_coeff 2 3 lj/sdk lj9_6 0.4440 4.5455 # CT CM +pair_coeff 2 4 lj/sdk lj12_4 0.3400 4.4385 # SOD CM +pair_coeff 2 5 lj/sdk lj12_4 0.3400 4.4385 # W CM +pair_coeff 3 3 lj/sdk lj9_6 0.4690 4.5850 # CT CT +pair_coeff 3 4 lj/sdk lj12_4 0.3600 4.4780 # SOD CT +pair_coeff 3 5 lj/sdk lj12_4 0.3600 4.4780 # W CT +pair_coeff 4 4 lj/sdk lj12_4 0.3500 4.3710 # SOD SOD +pair_coeff 4 5 lj/sdk lj12_4 0.8950 4.3710 # SOD W +pair_coeff 5 5 lj/sdk lj12_4 0.8950 4.3710 # W W + + +group charged type 1 4 +2048 atoms in group charged +atom_modify first charged + +kspace_style pppm/cg 0.00001 +kspace_modify order 3 + +comm_modify mode multi +neighbor 2.0 multi +neigh_modify delay 4 every 2 check yes + +timestep 10.0 + +fix 1 all nvt temp 310.0 310.0 100.0 + +thermo 10 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.0416781 + grid = 8 4 12 + stencil order = 3 + estimated absolute RMS force accuracy = 0.00248777 + estimated relative force accuracy = 7.49185e-06 + using double precision FFTs + 3d grid and FFT values/proc = 1155 384 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 28.5 + ghost atom cutoff = 28.5 + binsize = 8.5, bins = 27 14 48 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/sdk, perpetual + attributes: half, newton on + pair build: half/multi/newton + stencil: half/multi/3d/newton + bin: standard + (2) pair coul/long, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + PPPM/cg optimization cutoff: 1e-05 + Total charged atoms: 6.5% + Min/max charged atoms/proc: 6.5% 6.5% +Per MPI rank memory allocation (min/avg/max) = 35.49 | 35.49 | 35.49 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 310.0934 -249339.72 2566.2036 -217861.41 -25.664516 + 10 310.88051 -249369.1 2549.1166 -217834.49 -29.095262 + 20 310.33025 -249325.09 2543.0138 -217847.89 -30.069751 + 30 308.24273 -249331.54 2604.3227 -217987.66 -28.033129 + 40 309.41339 -249363.5 2560.6727 -217954.13 -25.802838 + 50 309.16857 -249071.94 2571.9117 -217674.15 -17.946457 + 60 312.67237 -249288.77 2621.0185 -217515.19 -25.723545 + 70 310.13623 -249262.32 2595.874 -217750.35 -26.276067 + 80 310.60448 -249415.99 2596.6752 -217859.56 -27.942924 + 90 309.63209 -249403.14 2606.3186 -217927.73 -24.456575 + 100 309.40793 -249341.62 2599.6402 -217893.79 -22.554823 +Loop time of 9.61984 on 1 procs for 100 steps with 31280 atoms + +Performance: 8.981 ns/day, 2.672 hours/ns, 10.395 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 | 7.2928 | 7.2928 | 7.2928 | 0.0 | 75.81 +Bond | 0.036198 | 0.036198 | 0.036198 | 0.0 | 0.38 +Kspace | 0.053125 | 0.053125 | 0.053125 | 0.0 | 0.55 +Neigh | 2.117 | 2.117 | 2.117 | 0.0 | 22.01 +Comm | 0.029731 | 0.029731 | 0.029731 | 0.0 | 0.31 +Output | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01 +Modify | 0.079014 | 0.079014 | 0.079014 | 0.0 | 0.82 +Other | | 0.01051 | | | 0.11 + +Nlocal: 31280 ave 31280 max 31280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 16629 ave 16629 max 16629 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3.40168e+06 ave 3.40168e+06 max 3.40168e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3401676 +Ave neighs/atom = 108.749 +Ave special neighs/atom = 0.458312 +Neighbor list builds = 10 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:10 diff --git a/examples/USER/cgsdk/sds-monolayer/log.sds-hybrid b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 similarity index 72% rename from examples/USER/cgsdk/sds-monolayer/log.sds-hybrid rename to examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 index 1a8e3b65f3..247f553ecc 100644 --- a/examples/USER/cgsdk/sds-monolayer/log.sds-hybrid +++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # coarse grained SDS surfactant monolayer @@ -58,7 +57,7 @@ atom_modify first charged kspace_style pppm/cg 0.00001 kspace_modify order 3 -communicate multi +comm_modify mode multi neighbor 2.0 multi neigh_modify delay 4 every 2 check yes @@ -70,6 +69,7 @@ thermo 10 run 100 PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.0416781 grid = 8 4 12 stencil order = 3 @@ -77,10 +77,27 @@ PPPM initialization ... estimated relative force accuracy = 7.49185e-06 using double precision FFTs 3d grid and FFT values/proc = 525 96 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 28.5 + ghost atom cutoff = 28.5 + binsize = 8.5, bins = 27 14 48 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/sdk, perpetual + attributes: half, newton on + pair build: half/multi/newton + stencil: half/multi/3d/newton + bin: standard + (2) pair coul/long, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none PPPM/cg optimization cutoff: 1e-05 Total charged atoms: 6.5% Min/max charged atoms/proc: 6.4% 6.7% -Memory usage per processor = 7.66668 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.48 | 17.48 | 17.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 310.0934 -249339.72 2566.2036 -217861.41 -25.664516 10 310.88051 -249369.1 2549.1166 -217834.49 -29.095262 @@ -93,22 +110,22 @@ Step Temp E_pair E_mol TotEng Press 80 310.60448 -249415.99 2596.6752 -217859.56 -27.942924 90 309.63209 -249403.14 2606.3186 -217927.73 -24.456575 100 309.40793 -249341.62 2599.6402 -217893.79 -22.554823 +Loop time of 2.54454 on 4 procs for 100 steps with 31280 atoms -Loop time of 4.07239 on 4 procs for 100 steps with 31280 atoms -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads -Performance: 21.216 ns/day 1.131 hours/ns 24.556 timesteps/s +Performance: 33.955 ns/day, 0.707 hours/ns, 39.300 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.082 | 3.0928 | 3.1091 | 0.6 | 75.95 -Bond | 0.021077 | 0.021421 | 0.021823 | 0.2 | 0.53 -Kspace | 0.042646 | 0.058859 | 0.069797 | 4.1 | 1.45 -Neigh | 0.79689 | 0.79696 | 0.79711 | 0.0 | 19.57 -Comm | 0.048668 | 0.049552 | 0.050446 | 0.3 | 1.22 -Output | 0.00072145 | 0.00095147 | 0.0016341 | 1.3 | 0.02 -Modify | 0.034767 | 0.035175 | 0.035714 | 0.2 | 0.86 -Other | | 0.01665 | | | 0.41 +Pair | 1.8639 | 1.8913 | 1.9283 | 1.8 | 74.33 +Bond | 0.0092797 | 0.0094567 | 0.0095828 | 0.1 | 0.37 +Kspace | 0.018389 | 0.056616 | 0.084424 | 10.7 | 2.23 +Neigh | 0.53553 | 0.53569 | 0.53605 | 0.0 | 21.05 +Comm | 0.023819 | 0.02433 | 0.02506 | 0.3 | 0.96 +Output | 0.00058866 | 0.00084978 | 0.0016243 | 0.0 | 0.03 +Modify | 0.021841 | 0.022059 | 0.022308 | 0.1 | 0.87 +Other | | 0.004233 | | | 0.17 Nlocal: 7820 ave 7866 max 7774 min Histogram: 1 1 0 0 0 0 0 0 1 1 @@ -125,3 +142,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation +Total wall time: 0:00:02 diff --git a/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 new file mode 100644 index 0000000000..ab0a9a33e9 --- /dev/null +++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 @@ -0,0 +1,129 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# coarse grained SDS surfactant monolayer + +units real +dimension 3 +atom_style full +processors * * 1 + +pair_style lj/sdk/coul/long 15.0 +bond_style harmonic +angle_style sdk +special_bonds lj/coul 0.0 0.0 1.0 + +read_data data.sds.gz + orthogonal box = (-27.713 -27.713 -200) to (193.991 83.139 200) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 31280 atoms + reading velocities ... + 31280 velocities + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4096 bonds + reading angles ... + 3072 angles + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of special neighbors + +pair_coeff 1 1 lj9_6 0.7000 4.3210 # SO4 SO4 +pair_coeff 1 2 lj9_6 0.3830 4.4135 # SO4 CM +pair_coeff 1 3 lj9_6 0.4050 4.4530 # SO4 CT +pair_coeff 1 4 lj12_4 1.1000 4.1000 # SO4 SOD +pair_coeff 1 5 lj12_4 1.1000 4.1000 # SO4 W +pair_coeff 2 2 lj9_6 0.4200 4.5060 # CM CM +pair_coeff 2 3 lj9_6 0.4440 4.5455 # CT CM +pair_coeff 2 4 lj12_4 0.3400 4.4385 # SOD CM +pair_coeff 2 5 lj12_4 0.3400 4.4385 # W CM +pair_coeff 3 3 lj9_6 0.4690 4.5850 # CT CT +pair_coeff 3 4 lj12_4 0.3600 4.4780 # SOD CT +pair_coeff 3 5 lj12_4 0.3600 4.4780 # W CT +pair_coeff 4 4 lj12_4 0.3500 4.3710 # SOD SOD +pair_coeff 4 5 lj12_4 0.8950 4.3710 # SOD W +pair_coeff 5 5 lj12_4 0.8950 4.3710 # W W + +kspace_style pppm/cg 0.00001 +kspace_modify order 3 + +neighbor 2.0 bin +neigh_modify delay 4 every 2 check yes + +timestep 10.0 + +fix 1 all nvt temp 310.0 310.0 100.0 + +thermo 10 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.0789325 + grid = 15 8 25 + stencil order = 3 + estimated absolute RMS force accuracy = 0.00275556 + estimated relative force accuracy = 8.29828e-06 + using double precision FFTs + 3d grid and FFT values/proc = 5544 3000 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 27 14 48 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/sdk/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + PPPM/cg optimization cutoff: 1e-05 + Total charged atoms: 6.5% + Min/max charged atoms/proc: 6.5% 6.5% +Per MPI rank memory allocation (min/avg/max) = 35.36 | 35.36 | 35.36 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 310.0934 -247030.21 2566.2036 -215551.9 -14.547393 + 10 310.89138 -247061.61 2549.4854 -215525.62 -18.043512 + 20 310.29287 -247017.8 2542.4491 -215544.65 -19.148631 + 30 308.13371 -247024.82 2602.1061 -215693.32 -17.390902 + 40 309.40426 -247058.41 2558.7402 -215651.82 -15.445066 + 50 309.11317 -246753.92 2570.8603 -215362.36 -7.4232007 + 60 312.52974 -246964.73 2618.8108 -215206.66 -15.23965 + 70 310.11675 -246941.68 2591.8668 -215435.53 -16.153691 + 80 310.48262 -247090.02 2595.0493 -215546.58 -18.080368 + 90 309.60017 -247067.1 2604.6545 -215596.33 -14.583764 + 100 309.7356 -247004.05 2604.8729 -215520.43 -12.78624 +Loop time of 9.23618 on 1 procs for 100 steps with 31280 atoms + +Performance: 9.355 ns/day, 2.566 hours/ns, 10.827 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.7363 | 7.7363 | 7.7363 | 0.0 | 83.76 +Bond | 0.032901 | 0.032901 | 0.032901 | 0.0 | 0.36 +Kspace | 0.078907 | 0.078907 | 0.078907 | 0.0 | 0.85 +Neigh | 1.2706 | 1.2706 | 1.2706 | 0.0 | 13.76 +Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.28 +Output | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.02 +Modify | 0.079446 | 0.079446 | 0.079446 | 0.0 | 0.86 +Other | | 0.01055 | | | 0.11 + +Nlocal: 31280 ave 31280 max 31280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 15812 ave 15812 max 15812 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3.3521e+06 ave 3.3521e+06 max 3.3521e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3352103 +Ave neighs/atom = 107.164 +Ave special neighs/atom = 0.458312 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/USER/cgsdk/sds-monolayer/log.sds-regular b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 similarity index 72% rename from examples/USER/cgsdk/sds-monolayer/log.sds-regular rename to examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 index 7ab9d1a760..934b0ae0f2 100644 --- a/examples/USER/cgsdk/sds-monolayer/log.sds-regular +++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # coarse grained SDS surfactant monolayer @@ -62,6 +61,7 @@ thermo 10 run 100 PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.0789325 grid = 15 8 25 stencil order = 3 @@ -69,10 +69,22 @@ PPPM initialization ... estimated relative force accuracy = 8.29828e-06 using double precision FFTs 3d grid and FFT values/proc = 2156 840 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 27 14 48 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/sdk/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard PPPM/cg optimization cutoff: 1e-05 Total charged atoms: 6.5% Min/max charged atoms/proc: 6.4% 6.7% -Memory usage per processor = 8.05923 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.32 | 17.32 | 17.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 310.0934 -247030.21 2566.2036 -215551.9 -14.547393 10 310.89138 -247061.61 2549.4854 -215525.62 -18.043512 @@ -85,22 +97,22 @@ Step Temp E_pair E_mol TotEng Press 80 310.48262 -247090.02 2595.0493 -215546.58 -18.080368 90 309.60017 -247067.1 2604.6545 -215596.33 -14.583764 100 309.7356 -247004.05 2604.8729 -215520.43 -12.78624 +Loop time of 2.45408 on 4 procs for 100 steps with 31280 atoms -Loop time of 3.44972 on 4 procs for 100 steps with 31280 atoms -98.1% CPU use with 4 MPI tasks x 1 OpenMP threads -Performance: 25.046 ns/day 0.958 hours/ns 28.988 timesteps/s +Performance: 35.207 ns/day, 0.682 hours/ns, 40.748 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7883 | 2.817 | 2.8415 | 1.1 | 81.66 -Bond | 0.017868 | 0.018973 | 0.020636 | 0.7 | 0.55 -Kspace | 0.063881 | 0.088012 | 0.11571 | 6.2 | 2.55 -Neigh | 0.42765 | 0.42828 | 0.42882 | 0.1 | 12.41 -Comm | 0.043887 | 0.044575 | 0.045079 | 0.2 | 1.29 -Output | 0.00072694 | 0.00096422 | 0.0016718 | 1.3 | 0.03 -Modify | 0.035513 | 0.035955 | 0.036887 | 0.3 | 1.04 -Other | | 0.01597 | | | 0.46 +Pair | 2.0065 | 2.0143 | 2.0326 | 0.8 | 82.08 +Bond | 0.0084255 | 0.0086145 | 0.0088007 | 0.1 | 0.35 +Kspace | 0.033373 | 0.052041 | 0.060933 | 4.8 | 2.12 +Neigh | 0.32741 | 0.32748 | 0.32754 | 0.0 | 13.34 +Comm | 0.022403 | 0.023025 | 0.023735 | 0.4 | 0.94 +Output | 0.00060058 | 0.00086623 | 0.0016549 | 0.0 | 0.04 +Modify | 0.022533 | 0.022723 | 0.022876 | 0.1 | 0.93 +Other | | 0.005038 | | | 0.21 Nlocal: 7820 ave 7866 max 7775 min Histogram: 1 1 0 0 0 0 0 1 0 1 @@ -114,3 +126,4 @@ Ave neighs/atom = 107.164 Ave special neighs/atom = 0.458312 Neighbor list builds = 10 Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/USER/colvars/log.peptide-colvars b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.1 similarity index 52% rename from examples/USER/colvars/log.peptide-colvars rename to examples/USER/colvars/log.27Nov18.peptide-colvars.g++.1 index 6fb85fddc0..3b5203ba6f 100644 --- a/examples/USER/colvars/log.peptide-colvars +++ b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide @@ -15,7 +14,7 @@ kspace_style pppm 0.0001 read_data data.peptide orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 2004 atoms reading velocities ... @@ -78,134 +77,179 @@ thermo 10 run 100 PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs - 3d grid and FFT values/proc = 6776 1800 + 3d grid and FFT values/proc = 10648 3375 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard colvars: Creating proxy instance colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2013-10-22. -colvars: # indexFile = "" [default] -colvars: # analysis = off [default] +colvars: Initializing the collective variables module, version 2018-11-16. +colvars: Please cite Fiorin et al, Mol Phys 2013: +colvars: http://dx.doi.org/10.1080/00268976.2013.813594 +colvars: in any publication based on this calculation. +colvars: SMP parallelism is available. +colvars: Using LAMMPS interface, version 2018-08-29. +colvars: ---------------------------------------------------------------------- +colvars: Reading new configuration from file "peptide.colvars": +colvars: # smp = on [default] colvars: # colvarsTrajFrequency = 1 colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: Writing to colvar trajectory file "out.colvars.traj". +colvars: # scriptedColvarForces = off [default] +colvars: # scriptingAfterBiases = off [default] colvars: ---------------------------------------------------------------------- colvars: Initializing a new collective variable. -colvars: # name = one +colvars: # name = "one" colvars: Initializing a new "distance" component. +colvars: # name = "" [default] colvars: # componentCoeff = 1 [default] colvars: # componentExp = 1 [default] colvars: # period = 0 [default] colvars: # wrapAround = 0 [default] colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] +colvars: # scalable = on [default] colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] colvars: # width = 1 [default] colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] colvars: # expandBoundaries = off [default] colvars: # extendedLagrangian = off [default] colvars: # outputValue = on [default] colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] +colvars: # outputTotalForce = off [default] colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] colvars: ---------------------------------------------------------------------- colvars: Initializing a new collective variable. -colvars: # name = two +colvars: # name = "two" colvars: Initializing a new "distance" component. +colvars: # name = "" [default] colvars: # componentCoeff = 1 [default] colvars: # componentExp = 1 [default] colvars: # period = 0 [default] colvars: # wrapAround = 0 [default] colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] +colvars: # scalable = on [default] colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] colvars: # width = 1 [default] colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] colvars: # expandBoundaries = off [default] colvars: # extendedLagrangian = off [default] colvars: # outputValue = on [default] colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] +colvars: # outputTotalForce = off [default] colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables initialized, 2 in total. colvars: ---------------------------------------------------------------------- colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot +colvars: # name = "h_pot" colvars: # colvars = { one, two } colvars: # outputEnergy = off [default] -colvars: # forceConstant = 100 +colvars: # timeStepFactor = 1 [default] +colvars: # writeTISamples = off [default] +colvars: # writeTIPMF = off [default] colvars: # centers = { 10, 10 } colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] colvars: # outputCenters = off [default] -colvars: # outputAccumulatedWork = off [default] +colvars: # forceConstant = 100 +colvars: # targetForceConstant = -1 [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables biases initialized, 1 in total. colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. +colvars: Collective variables module (re)initialized. colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "out.colvars.state". +colvars: Writing to colvar trajectory file "out.colvars.traj". colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +colvars: Performing analysis. SHAKE stats (type/ave/delta) on step 0 4 1.111 1.44264e-05 6 0.996998 7.26967e-06 @@ -215,51 +259,52 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Memory usage per processor = 10.4104 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06198 -5058.89 -6286.1848 1227.2948 -6413.0968 58.849896 103.38344 - 20 311.00591 -4999.0544 -6250.2623 1251.2079 -6417.0983 47.695275 36.699706 - 30 314.22398 -4993.6951 -6257.8496 1264.1545 -6421.9641 35.344161 10.563914 - 40 297.87525 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.7232 3.8354396 - 50 304.02085 -5056.2539 -6279.3602 1223.1063 -6456.818 55.459511 0.20679816 - 60 285.92595 -5104.0436 -6254.3523 1150.3087 -6435.5793 32.767289 0.69356527 - 70 277.83498 -5163.9751 -6281.733 1117.7579 -6447.7013 39.62715 11.433633 - 80 267.51476 -5206.4041 -6282.6428 1076.2386 -6456.6352 31.611841 6.3553235 - 90 278.15512 -5245.383 -6364.4288 1119.0458 -6499.8036 28.849902 0.36938817 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97185e-05 - 6 0.996996 1.00569e-05 - 8 1.08 6.02346e-06 - 10 1.111 1.84257e-05 - 12 1.08 7.27136e-06 + 4 1.11098 8.97155e-05 + 6 0.996996 1.00568e-05 + 8 1.08 6.02345e-06 + 10 1.111 1.84253e-05 + 12 1.08 7.2713e-06 14 0.959996 0 - 18 0.957198 3.36078e-05 - 31 104.52 0.00306008 - 100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866 + 18 0.957198 3.36079e-05 + 31 104.52 0.0030599 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +colvars: Saving collective variables state to "out.colvars.state". +Loop time of 2.17304 on 1 procs for 100 steps with 2004 atoms -Loop time of 1.04673 on 2 procs for 100 steps with 2004 atoms -99.3% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 16.509 ns/day 1.454 hours/ns 95.536 timesteps/s +Performance: 7.952 ns/day, 3.018 hours/ns, 46.018 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.76537 | 0.76832 | 0.77127 | 0.3 | 73.40 -Bond | 0.0024452 | 0.0025067 | 0.0025682 | 0.1 | 0.24 -Kspace | 0.088877 | 0.092861 | 0.096845 | 1.3 | 8.87 -Neigh | 0.13657 | 0.13657 | 0.13658 | 0.0 | 13.05 -Comm | 0.0172 | 0.018169 | 0.019137 | 0.7 | 1.74 -Output | 0.0002296 | 0.00031686 | 0.00040412 | 0.5 | 0.03 -Modify | 0.025518 | 0.025554 | 0.025591 | 0.0 | 2.44 -Other | | 0.002431 | | | 0.23 +Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 72.79 +Bond | 0.0031469 | 0.0031469 | 0.0031469 | 0.0 | 0.14 +Kspace | 0.17366 | 0.17366 | 0.17366 | 0.0 | 7.99 +Neigh | 0.37354 | 0.37354 | 0.37354 | 0.0 | 17.19 +Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 0.63 +Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 +Modify | 0.025484 | 0.025484 | 0.025484 | 0.0 | 1.17 +Other | | 0.001615 | | | 0.07 -Nlocal: 1002 ave 1013 max 991 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 8629.5 ave 8641 max 8618 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 354118 ave 356534 max 351703 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11124 ave 11124 max 11124 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708237 ave 708237 max 708237 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708237 Ave neighs/atom = 353.412 @@ -269,279 +314,316 @@ Dangerous builds = 2 run 100 PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs - 3d grid and FFT values/proc = 6776 1800 + 3d grid and FFT values/proc = 10648 3375 colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97185e-05 - 6 0.996996 1.00569e-05 - 8 1.08 6.02346e-06 - 10 1.111 1.84257e-05 - 12 1.08 7.27136e-06 + 4 1.11098 8.97155e-05 + 6 0.996996 1.00568e-05 + 8 1.08 6.02345e-06 + 10 1.111 1.84253e-05 + 12 1.08 7.2713e-06 14 0.959996 0 - 18 0.957198 3.36078e-05 - 31 104.52 0.00306008 -Memory usage per processor = 10.4104 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866 - 110 266.26279 -5341.2085 -6412.4103 1071.2018 -6552.7566 33.572973 1.9229795 - 120 262.66439 -5386.2495 -6442.9746 1056.7251 -6587.5499 29.859549 2.712489 - 130 252.83437 -5422.5446 -6439.7226 1017.1779 -6580.4751 25.979056 1.2031649 - 140 253.85101 -5452.1904 -6473.4584 1021.268 -6609.4883 26.071526 0.30586448 - 150 261.31821 -5490.4808 -6541.7901 1051.3093 -6646.615 16.258546 6.904992 - 160 255.73714 -5521.6048 -6550.4609 1028.8561 -6658.1531 19.717543 12.339834 - 170 253.42881 -5540.0985 -6559.668 1019.5695 -6656.6862 23.293616 10.289885 - 180 248.51049 -5550.3254 -6550.1079 999.78252 -6661.4178 26.200082 3.4339077 - 190 250.80375 -5555.2616 -6564.2702 1009.0086 -6666.1496 25.536628 3.3495235 + 18 0.957198 3.36079e-05 + 31 104.52 0.0030599 +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 + 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 + 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 + 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592 + 140 253.85111 -5452.1838 -6473.4522 1021.2684 -6609.4826 26.071651 0.30585517 + 150 261.31816 -5490.4727 -6541.7817 1051.3091 -6646.6076 16.258823 6.9051008 + 160 255.7352 -5521.5941 -6550.4424 1028.8483 -6658.1373 19.717399 12.339679 + 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217 + 180 248.51161 -5550.3253 -6550.1124 999.78705 -6661.4235 26.200127 3.4336038 + 190 250.80862 -5555.2554 -6564.2836 1009.0282 -6666.164 25.53634 3.3494288 SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81287e-06 - 6 0.997 7.79626e-07 - 8 1.08 1.08933e-06 - 10 1.111 2.96498e-07 - 12 1.08 4.69169e-07 + 4 1.111 1.81266e-06 + 6 0.997 7.79424e-07 + 8 1.08 1.08903e-06 + 10 1.111 2.96503e-07 + 12 1.08 4.69038e-07 14 0.960001 0 - 18 0.957201 3.76617e-06 - 31 104.52 0.000411076 - 200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891 + 18 0.957201 3.76471e-06 + 31 104.52 0.000411055 + 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574 +colvars: Saving collective variables state to "out.colvars.state". +Loop time of 2.03298 on 1 procs for 100 steps with 2004 atoms -Loop time of 1.00434 on 2 procs for 100 steps with 2004 atoms -99.1% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 17.205 ns/day 1.395 hours/ns 99.568 timesteps/s +Performance: 8.500 ns/day, 2.824 hours/ns, 49.189 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.78001 | 0.78091 | 0.78181 | 0.1 | 77.75 -Bond | 0.0025158 | 0.0025688 | 0.0026219 | 0.1 | 0.26 -Kspace | 0.093375 | 0.094821 | 0.096266 | 0.5 | 9.44 -Neigh | 0.080238 | 0.08025 | 0.080261 | 0.0 | 7.99 -Comm | 0.01671 | 0.017204 | 0.017699 | 0.4 | 1.71 -Output | 0.0002296 | 0.00031531 | 0.00040102 | 0.5 | 0.03 -Modify | 0.025788 | 0.025804 | 0.02582 | 0.0 | 2.57 -Other | | 0.002469 | | | 0.25 +Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 78.58 +Bond | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 0.16 +Kspace | 0.17349 | 0.17349 | 0.17349 | 0.0 | 8.53 +Neigh | 0.21971 | 0.21971 | 0.21971 | 0.0 | 10.81 +Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 0.59 +Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 +Modify | 0.025034 | 0.025034 | 0.025034 | 0.0 | 1.23 +Other | | 0.001596 | | | 0.08 -Nlocal: 1002 ave 1014 max 990 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 8654 ave 8667 max 8641 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 354044 ave 355332 max 352756 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11159 ave 11159 max 11159 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708083 ave 708083 max 708083 min +Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 708088 -Ave neighs/atom = 353.337 +Total # of neighbors = 708083 +Ave neighs/atom = 353.335 Ave special neighs/atom = 2.34032 Neighbor list builds = 7 Dangerous builds = 0 fix 2 all colvars peptide.colvars input out.colvars.state output out2 -colvars: Saving collective variables state to "out.colvars.state". +colvars: Resetting the Collective Variables module. run 100 PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs - 3d grid and FFT values/proc = 6776 1800 + 3d grid and FFT values/proc = 10648 3375 colvars: Creating proxy instance colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2013-10-22. -colvars: # indexFile = "" [default] -colvars: # analysis = off [default] +colvars: Initializing the collective variables module, version 2018-11-16. +colvars: Please cite Fiorin et al, Mol Phys 2013: +colvars: http://dx.doi.org/10.1080/00268976.2013.813594 +colvars: in any publication based on this calculation. +colvars: SMP parallelism is available. +colvars: Using LAMMPS interface, version 2018-08-29. +colvars: ---------------------------------------------------------------------- +colvars: Reading new configuration from file "peptide.colvars": +colvars: # smp = on [default] colvars: # colvarsTrajFrequency = 1 colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out2.colvars.state". -colvars: Writing to colvar trajectory file "out2.colvars.traj". +colvars: # scriptedColvarForces = off [default] +colvars: # scriptingAfterBiases = off [default] colvars: ---------------------------------------------------------------------- colvars: Initializing a new collective variable. -colvars: # name = one +colvars: # name = "one" colvars: Initializing a new "distance" component. +colvars: # name = "" [default] colvars: # componentCoeff = 1 [default] colvars: # componentExp = 1 [default] colvars: # period = 0 [default] colvars: # wrapAround = 0 [default] colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] +colvars: # scalable = on [default] colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] colvars: # width = 1 [default] colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] colvars: # expandBoundaries = off [default] colvars: # extendedLagrangian = off [default] colvars: # outputValue = on [default] colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] +colvars: # outputTotalForce = off [default] colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] colvars: ---------------------------------------------------------------------- colvars: Initializing a new collective variable. -colvars: # name = two +colvars: # name = "two" colvars: Initializing a new "distance" component. +colvars: # name = "" [default] colvars: # componentCoeff = 1 [default] colvars: # componentExp = 1 [default] colvars: # period = 0 [default] colvars: # wrapAround = 0 [default] colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] +colvars: # scalable = on [default] colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] colvars: # width = 1 [default] colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] colvars: # expandBoundaries = off [default] colvars: # extendedLagrangian = off [default] colvars: # outputValue = on [default] colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] +colvars: # outputTotalForce = off [default] colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables initialized, 2 in total. colvars: ---------------------------------------------------------------------- colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot +colvars: # name = "h_pot" colvars: # colvars = { one, two } colvars: # outputEnergy = off [default] -colvars: # forceConstant = 100 +colvars: # timeStepFactor = 1 [default] +colvars: # writeTISamples = off [default] +colvars: # writeTIPMF = off [default] colvars: # centers = { 10, 10 } colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] colvars: # outputCenters = off [default] -colvars: # outputAccumulatedWork = off [default] +colvars: # forceConstant = 100 +colvars: # targetForceConstant = -1 [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables biases initialized, 1 in total. colvars: ---------------------------------------------------------------------- +colvars: Collective variables module (re)initialized. +colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. +colvars: ---------------------------------------------------------------------- colvars: Restarting from file "out.colvars.state". colvars: Restarting collective variable "one" from value: 10.0128 colvars: Restarting collective variable "two" from value: 9.62236 -colvars: Restarting harmonic bias "h_pot". colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -colvars: Initializing step number as firstTimestep. +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "out2.colvars.state". +colvars: Writing to colvar trajectory file "out2.colvars.traj". +colvars: Setting initial step number from LAMMPS: 200 colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +colvars: Performing analysis. SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81287e-06 - 6 0.997 7.79626e-07 - 8 1.08 1.08933e-06 - 10 1.111 2.96498e-07 - 12 1.08 4.69169e-07 + 4 1.111 1.81266e-06 + 6 0.997 7.79424e-07 + 8 1.08 1.08903e-06 + 10 1.111 2.96503e-07 + 12 1.08 4.69038e-07 14 0.960001 0 - 18 0.957201 3.76617e-06 - 31 104.52 0.000411076 -Memory usage per processor = 10.4104 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891 - 210 253.15173 -5538.5647 -6557.0194 1018.4547 -6672.044 37.671405 0.61299805 - 220 245.19832 -5522.5253 -6508.9826 986.45735 -6628.2043 36.656213 0.04862311 - 230 258.65093 -5495.7204 -6536.2989 1040.5785 -6658.0891 34.855426 0.22044707 - 240 260.80348 -5469.8527 -6519.0912 1049.2385 -6624.1806 31.576284 3.7570152 - 250 269.06517 -5438.3941 -6520.8701 1082.4761 -6616.3835 25.443998 8.6642401 - 260 266.10873 -5397.3229 -6467.905 1070.582 -6580.6583 26.873845 8.3331291 - 270 272.81399 -5350.8435 -6448.4015 1097.5579 -6563.7941 23.11303 10.972811 - 280 279.52614 -5307.9857 -6432.5473 1124.5616 -6557.7474 33.640052 8.5474491 - 290 286.8015 -5260.87 -6414.7011 1153.8311 -6515.4961 28.571844 5.9093384 + 18 0.957201 3.76471e-06 + 31 104.52 0.000411055 +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574 + 210 253.15303 -5538.5615 -6557.0215 1018.46 -6672.0498 37.67662 0.61219496 + 220 245.19621 -5522.519 -6508.9679 986.44888 -6628.1899 36.657688 0.04864338 + 230 258.69884 -5495.7275 -6536.4988 1040.7713 -6658.2885 34.857911 0.22092547 + 240 260.79635 -5469.8678 -6519.0776 1049.2098 -6624.1801 31.576951 3.7574816 + 250 269.07527 -5438.3946 -6520.9114 1082.5167 -6616.4383 25.447674 8.6600014 + 260 266.01049 -5397.3485 -6467.5353 1070.1868 -6580.2897 26.871917 8.3323097 + 270 272.81313 -5350.882 -6448.4365 1097.5545 -6563.8231 23.114195 10.973131 + 280 279.42263 -5307.9798 -6432.125 1124.1452 -6557.3367 33.644027 8.5490492 + 290 286.85172 -5260.841 -6414.8741 1154.0331 -6515.6798 28.574838 5.9100133 SHAKE stats (type/ave/delta) on step 300 - 4 1.111 1.79747e-05 - 6 0.997005 1.02624e-05 - 8 1.08 1.84986e-05 - 10 1.111 9.9852e-06 - 12 1.08 8.8315e-06 + 4 1.111 1.79792e-05 + 6 0.997005 1.02512e-05 + 8 1.08 1.85102e-05 + 10 1.111 9.98839e-06 + 12 1.08 8.84111e-06 14 0.960008 0 - 18 0.957203 1.84856e-05 - 31 104.52 0.00169095 - 300 291.51723 -5216.3366 -6389.1396 1172.803 -6503.1168 27.877108 2.2481775 + 18 0.957203 1.8445e-05 + 31 104.52 0.00168383 + 300 291.52798 -5216.288 -6389.1341 1172.8462 -6503.1276 27.889154 2.2482459 +colvars: Saving collective variables state to "out2.colvars.state". +Loop time of 2.07171 on 1 procs for 100 steps with 2004 atoms -Loop time of 1.0092 on 2 procs for 100 steps with 2004 atoms -99.1% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 17.123 ns/day 1.402 hours/ns 99.089 timesteps/s +Performance: 8.341 ns/day, 2.877 hours/ns, 48.269 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.77015 | 0.77511 | 0.78007 | 0.6 | 76.80 -Bond | 0.0022984 | 0.0024998 | 0.0027013 | 0.4 | 0.25 -Kspace | 0.088884 | 0.093076 | 0.097267 | 1.4 | 9.22 -Neigh | 0.092871 | 0.092888 | 0.092905 | 0.0 | 9.20 -Comm | 0.016476 | 0.017 | 0.017524 | 0.4 | 1.68 -Output | 0.00022602 | 0.00031459 | 0.00040317 | 0.5 | 0.03 -Modify | 0.025814 | 0.025818 | 0.025823 | 0.0 | 2.56 -Other | | 0.002488 | | | 0.25 +Pair | 1.6047 | 1.6047 | 1.6047 | 0.0 | 77.46 +Bond | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.15 +Kspace | 0.17325 | 0.17325 | 0.17325 | 0.0 | 8.36 +Neigh | 0.25117 | 0.25117 | 0.25117 | 0.0 | 12.12 +Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.59 +Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 +Modify | 0.025317 | 0.025317 | 0.025317 | 0.0 | 1.22 +Other | | 0.001731 | | | 0.08 -Nlocal: 1002 ave 1024 max 980 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 8717.5 ave 8755 max 8680 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 354073 ave 358151 max 349995 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11296 ave 11296 max 11296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708152 ave 708152 max 708152 min +Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 708146 -Ave neighs/atom = 353.366 +Total # of neighbors = 708152 +Ave neighs/atom = 353.369 Ave special neighs/atom = 2.34032 Neighbor list builds = 8 Dangerous builds = 0 -colvars: Saving collective variables state to "out2.colvars.state". +colvars: Resetting the Collective Variables module. Please see the log.cite file for references relevant to this simulation +Total wall time: 0:00:06 diff --git a/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.4 new file mode 100644 index 0000000000..586ebbc5c5 --- /dev/null +++ b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.4 @@ -0,0 +1,629 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f out*.colvars.*" +fix 2 all colvars peptide.colvars +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 4312 960 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +colvars: Creating proxy instance +colvars: ---------------------------------------------------------------------- +colvars: Initializing the collective variables module, version 2018-11-16. +colvars: Please cite Fiorin et al, Mol Phys 2013: +colvars: http://dx.doi.org/10.1080/00268976.2013.813594 +colvars: in any publication based on this calculation. +colvars: SMP parallelism is available. +colvars: Using LAMMPS interface, version 2018-08-29. +colvars: ---------------------------------------------------------------------- +colvars: Reading new configuration from file "peptide.colvars": +colvars: # smp = on [default] +colvars: # colvarsTrajFrequency = 1 +colvars: # colvarsRestartFrequency = 1000 +colvars: # scriptedColvarForces = off [default] +colvars: # scriptingAfterBiases = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = "one" +colvars: Initializing a new "distance" component. +colvars: # name = "" [default] +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # scalable = on [default] +colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. +colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] +colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputTotalForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = "two" +colvars: Initializing a new "distance" component. +colvars: # name = "" [default] +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # scalable = on [default] +colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. +colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] +colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputTotalForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables initialized, 2 in total. +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new "harmonic" instance. +colvars: # name = "h_pot" +colvars: # colvars = { one, two } +colvars: # outputEnergy = off [default] +colvars: # timeStepFactor = 1 [default] +colvars: # writeTISamples = off [default] +colvars: # writeTIPMF = off [default] +colvars: # centers = { 10, 10 } +colvars: # targetCenters = { 10, 10 } [default] +colvars: # outputCenters = off [default] +colvars: # forceConstant = 100 +colvars: # targetForceConstant = -1 [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables biases initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Collective variables module (re)initialized. +colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "out.colvars.state". +colvars: Writing to colvar trajectory file "out.colvars.traj". +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +colvars: Performing analysis. +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11098 8.97155e-05 + 6 0.996996 1.00568e-05 + 8 1.08 6.02345e-06 + 10 1.111 1.84253e-05 + 12 1.08 7.2713e-06 + 14 0.959996 0 + 18 0.957198 3.36079e-05 + 31 104.52 0.0030599 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +colvars: Saving collective variables state to "out.colvars.state". +Loop time of 0.614168 on 4 procs for 100 steps with 2004 atoms + +Performance: 28.136 ns/day, 0.853 hours/ns, 162.822 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.40413 | 0.41468 | 0.42573 | 1.4 | 67.52 +Bond | 0.00056815 | 0.0011595 | 0.0017791 | 1.6 | 0.19 +Kspace | 0.056367 | 0.066512 | 0.076213 | 3.3 | 10.83 +Neigh | 0.095025 | 0.09507 | 0.095124 | 0.0 | 15.48 +Comm | 0.015385 | 0.015831 | 0.01623 | 0.2 | 2.58 +Output | 0.00026512 | 0.00034493 | 0.00057554 | 0.0 | 0.06 +Modify | 0.01938 | 0.019431 | 0.019474 | 0.0 | 3.16 +Other | | 0.001141 | | | 0.19 + +Nlocal: 501 ave 513 max 489 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 6563.25 ave 6596 max 6519 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177059 ave 181742 max 172942 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.412 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 12 +Dangerous builds = 2 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 4312 960 +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +SHAKE stats (type/ave/delta) on step 100 + 4 1.11098 8.97155e-05 + 6 0.996996 1.00568e-05 + 8 1.08 6.02345e-06 + 10 1.111 1.84253e-05 + 12 1.08 7.2713e-06 + 14 0.959996 0 + 18 0.957198 3.36079e-05 + 31 104.52 0.0030599 +Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 + 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 + 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 + 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592 + 140 253.85111 -5452.1838 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517 + 150 261.31816 -5490.4726 -6541.7817 1051.3091 -6646.6075 16.258823 6.9051008 + 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1373 19.717399 12.339679 + 170 253.42527 -5540.0941 -6559.6493 1019.5552 -6656.6677 23.293812 10.290217 + 180 248.51161 -5550.3253 -6550.1124 999.78704 -6661.4235 26.200127 3.4336037 + 190 250.80862 -5555.2553 -6564.2834 1009.0282 -6666.1638 25.53634 3.3494287 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 1.81266e-06 + 6 0.997 7.79424e-07 + 8 1.08 1.08903e-06 + 10 1.111 2.96503e-07 + 12 1.08 4.69038e-07 + 14 0.960001 0 + 18 0.957201 3.76471e-06 + 31 104.52 0.000411055 + 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572 +colvars: Saving collective variables state to "out.colvars.state". +Loop time of 0.569733 on 4 procs for 100 steps with 2004 atoms + +Performance: 30.330 ns/day, 0.791 hours/ns, 175.521 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.40512 | 0.41306 | 0.42363 | 1.3 | 72.50 +Bond | 0.00061107 | 0.001151 | 0.0017512 | 1.4 | 0.20 +Kspace | 0.054393 | 0.063988 | 0.07198 | 3.0 | 11.23 +Neigh | 0.056063 | 0.056079 | 0.05609 | 0.0 | 9.84 +Comm | 0.013584 | 0.014145 | 0.014649 | 0.3 | 2.48 +Output | 0.00026965 | 0.00042897 | 0.00090265 | 0.0 | 0.08 +Modify | 0.019253 | 0.019257 | 0.01926 | 0.0 | 3.38 +Other | | 0.001623 | | | 0.28 + +Nlocal: 501 ave 513 max 481 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 6556.5 ave 6608 max 6514 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 177021 ave 182259 max 172089 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 708083 +Ave neighs/atom = 353.335 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 7 +Dangerous builds = 0 + +fix 2 all colvars peptide.colvars input out.colvars.state output out2 +colvars: Resetting the Collective Variables module. + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 4312 960 +colvars: Creating proxy instance +colvars: ---------------------------------------------------------------------- +colvars: Initializing the collective variables module, version 2018-11-16. +colvars: Please cite Fiorin et al, Mol Phys 2013: +colvars: http://dx.doi.org/10.1080/00268976.2013.813594 +colvars: in any publication based on this calculation. +colvars: SMP parallelism is available. +colvars: Using LAMMPS interface, version 2018-08-29. +colvars: ---------------------------------------------------------------------- +colvars: Reading new configuration from file "peptide.colvars": +colvars: # smp = on [default] +colvars: # colvarsTrajFrequency = 1 +colvars: # colvarsRestartFrequency = 1000 +colvars: # scriptedColvarForces = off [default] +colvars: # scriptingAfterBiases = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = "one" +colvars: Initializing a new "distance" component. +colvars: # name = "" [default] +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # scalable = on [default] +colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. +colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] +colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputTotalForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = "two" +colvars: Initializing a new "distance" component. +colvars: # name = "" [default] +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # scalable = on [default] +colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. +colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] +colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputTotalForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables initialized, 2 in total. +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new "harmonic" instance. +colvars: # name = "h_pot" +colvars: # colvars = { one, two } +colvars: # outputEnergy = off [default] +colvars: # timeStepFactor = 1 [default] +colvars: # writeTISamples = off [default] +colvars: # writeTIPMF = off [default] +colvars: # centers = { 10, 10 } +colvars: # targetCenters = { 10, 10 } [default] +colvars: # outputCenters = off [default] +colvars: # forceConstant = 100 +colvars: # targetForceConstant = -1 [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables biases initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Collective variables module (re)initialized. +colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. +colvars: ---------------------------------------------------------------------- +colvars: Restarting from file "out.colvars.state". +colvars: Restarting collective variable "one" from value: 10.0128 +colvars: Restarting collective variable "two" from value: 9.62236 +colvars: ---------------------------------------------------------------------- +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "out2.colvars.state". +colvars: Writing to colvar trajectory file "out2.colvars.traj". +colvars: Setting initial step number from LAMMPS: 200 +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. +colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. +colvars: Performing analysis. +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 1.81266e-06 + 6 0.997 7.79424e-07 + 8 1.08 1.08903e-06 + 10 1.111 2.96503e-07 + 12 1.08 4.69038e-07 + 14 0.960001 0 + 18 0.957201 3.76471e-06 + 31 104.52 0.000411055 +Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572 + 210 253.15304 -5538.5615 -6557.0215 1018.46 -6672.0498 37.676621 0.61219486 + 220 245.19621 -5522.5189 -6508.9678 986.44888 -6628.1898 36.657688 0.048643368 + 230 258.69885 -5495.7276 -6536.4989 1040.7713 -6658.2887 34.857911 0.22092541 + 240 260.79635 -5469.8677 -6519.0775 1049.2098 -6624.18 31.576952 3.7574818 + 250 269.07527 -5438.3947 -6520.9115 1082.5167 -6616.4384 25.447674 8.6600013 + 260 266.0105 -5397.3486 -6467.5354 1070.1868 -6580.2898 26.871917 8.3323096 + 270 272.81314 -5350.8819 -6448.4364 1097.5545 -6563.823 23.114195 10.973131 + 280 279.42263 -5307.9799 -6432.125 1124.1452 -6557.3367 33.644027 8.5490488 + 290 286.8517 -5260.8409 -6414.874 1154.0331 -6515.6797 28.574839 5.9100135 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 1.79792e-05 + 6 0.997005 1.02512e-05 + 8 1.08 1.85102e-05 + 10 1.111 9.98838e-06 + 12 1.08 8.84113e-06 + 14 0.960008 0 + 18 0.957203 1.8445e-05 + 31 104.52 0.00168382 + 300 291.52794 -5216.2881 -6389.1342 1172.846 -6503.1276 27.889153 2.248246 +colvars: Saving collective variables state to "out2.colvars.state". +Loop time of 0.584942 on 4 procs for 100 steps with 2004 atoms + +Performance: 29.541 ns/day, 0.812 hours/ns, 170.957 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.41044 | 0.41882 | 0.42773 | 1.1 | 71.60 +Bond | 0.00056911 | 0.0011486 | 0.0018017 | 1.4 | 0.20 +Kspace | 0.056211 | 0.064277 | 0.072168 | 2.7 | 10.99 +Neigh | 0.064606 | 0.064613 | 0.064617 | 0.0 | 11.05 +Comm | 0.013311 | 0.013966 | 0.015175 | 0.6 | 2.39 +Output | 0.00027871 | 0.00051689 | 0.0012221 | 0.0 | 0.09 +Modify | 0.019776 | 0.0199 | 0.020015 | 0.1 | 3.40 +Other | | 0.001705 | | | 0.29 + +Nlocal: 501 ave 513 max 472 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 6612.75 ave 6681 max 6561 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 177038 ave 180136 max 170218 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 708152 +Ave neighs/atom = 353.369 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 8 +Dangerous builds = 0 + +colvars: Resetting the Collective Variables module. + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/USER/colvars/log.peptide-colvars2 b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.1 similarity index 56% rename from examples/USER/colvars/log.peptide-colvars2 rename to examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.1 index 9966f34a3a..8e5c990f40 100644 --- a/examples/USER/colvars/log.peptide-colvars2 +++ b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide @@ -15,7 +14,7 @@ kspace_style pppm 0.0001 read_data data.peptide orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 2004 atoms reading velocities ... @@ -77,88 +76,122 @@ thermo 10 run 100 PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs - 3d grid and FFT values/proc = 6776 1800 + 3d grid and FFT values/proc = 10648 3375 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard colvars: Creating proxy instance colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2013-10-22. -colvars: # indexFile = "" [default] -colvars: # analysis = off [default] +colvars: Initializing the collective variables module, version 2018-11-16. +colvars: Please cite Fiorin et al, Mol Phys 2013: +colvars: http://dx.doi.org/10.1080/00268976.2013.813594 +colvars: in any publication based on this calculation. +colvars: SMP parallelism is available. +colvars: Using LAMMPS interface, version 2018-08-29. +colvars: ---------------------------------------------------------------------- +colvars: Reading new configuration from file "peptide.colvars2": +colvars: # smp = on [default] colvars: # colvarsTrajFrequency = 1 colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "peptide2.colvars.state". -colvars: Writing to colvar trajectory file "peptide2.colvars.traj". +colvars: # scriptedColvarForces = off [default] +colvars: # scriptingAfterBiases = off [default] colvars: ---------------------------------------------------------------------- colvars: Initializing a new collective variable. -colvars: # name = one +colvars: # name = "one" colvars: Initializing a new "distance" component. +colvars: # name = "" [default] colvars: # componentCoeff = 1 [default] colvars: # componentExp = 1 [default] colvars: # period = 0 [default] colvars: # wrapAround = 0 [default] colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] +colvars: # scalable = on [default] colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] colvars: # indexGroup = "" [default] colvars: # psfSegID = [default] colvars: # atomsFile = "" [default] colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] colvars: # enableForces = on [default] -colvars: # disableForces = off [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] colvars: # enableFitGradients = on [default] -colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 0. +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] colvars: # width = 1 [default] colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] colvars: # expandBoundaries = off [default] colvars: # extendedLagrangian = off [default] colvars: # outputValue = on [default] colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] +colvars: # outputTotalForce = off [default] colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables initialized, 1 in total. colvars: ---------------------------------------------------------------------- colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot +colvars: # name = "h_pot" colvars: # colvars = { one } colvars: # outputEnergy = off [default] -colvars: # forceConstant = 100 +colvars: # timeStepFactor = 1 [default] +colvars: # writeTISamples = off [default] +colvars: # writeTIPMF = off [default] colvars: # centers = { 10 } colvars: # targetCenters = { 10 } [default] -colvars: # targetForceConstant = 0 [default] colvars: # outputCenters = off [default] -colvars: # outputAccumulatedWork = off [default] +colvars: # forceConstant = 100 +colvars: # targetForceConstant = -1 [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables biases initialized, 1 in total. colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. +colvars: Collective variables module (re)initialized. colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4. +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "peptide2.colvars.state". +colvars: Writing to colvar trajectory file "peptide2.colvars.traj". colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035. +colvars: Performing analysis. SHAKE stats (type/ave/delta) on step 0 4 1.111 1.44264e-05 6 0.996998 7.26967e-06 @@ -168,58 +201,60 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Memory usage per processor = 10.4103 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269 - 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.6969 43.595447 13.004393 - 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862 - 40 297.55811 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676871 25.625154 - 50 296.80002 -5117.2927 -6311.3488 1194.0561 -6451.8274 30.631277 5.3320302 - 60 281.72798 -5188.494 -6321.9138 1133.4198 -6427.8833 26.28765 20.573958 - 70 277.26045 -5224.8416 -6340.2881 1115.4465 -6447.8495 27.742889 0.69414895 - 80 268.01458 -5281.8501 -6360.0996 1078.2495 -6496.6062 20.300729 5.260642 - 90 270.43384 -5334.0847 -6422.0671 1087.9824 -6563.2486 39.845992 1.183249 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191466 - 6 0.996989 3.5552e-05 - 8 1.08 9.10001e-06 - 10 1.111 1.58547e-05 - 12 1.08 5.80613e-06 + 4 1.11096 0.000191462 + 6 0.996989 3.55508e-05 + 8 1.08 9.0997e-06 + 10 1.111 1.58544e-05 + 12 1.08 5.80604e-06 14 0.959997 0 - 18 0.957198 2.92454e-05 - 31 104.52 0.00239929 - 100 260.35617 -5387.2298 -6434.6687 1047.4389 -6534.1957 20.246734 0.075048991 + 18 0.957198 2.92445e-05 + 31 104.52 0.00239923 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +colvars: Saving collective variables state to "peptide2.colvars.state". +Loop time of 2.25958 on 1 procs for 100 steps with 2004 atoms -Loop time of 1.07439 on 2 procs for 100 steps with 2004 atoms -98.2% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 16.084 ns/day 1.492 hours/ns 93.076 timesteps/s +Performance: 7.647 ns/day, 3.138 hours/ns, 44.256 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads -MPI task timings breakdown: +MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.77154 | 0.77308 | 0.77462 | 0.2 | 71.96 -Bond | 0.0023637 | 0.0025266 | 0.0026896 | 0.3 | 0.24 -Kspace | 0.095779 | 0.097411 | 0.099043 | 0.5 | 9.07 -Neigh | 0.15521 | 0.15521 | 0.15522 | 0.0 | 14.45 -Comm | 0.018134 | 0.018364 | 0.018594 | 0.2 | 1.71 -Output | 0.00024295 | 0.00032854 | 0.00041413 | 0.5 | 0.03 -Modify | 0.024936 | 0.024973 | 0.02501 | 0.0 | 2.32 -Other | | 0.002498 | | | 0.23 +Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 72.46 +Bond | 0.0031531 | 0.0031531 | 0.0031531 | 0.0 | 0.14 +Kspace | 0.17439 | 0.17439 | 0.17439 | 0.0 | 7.72 +Neigh | 0.40442 | 0.40442 | 0.40442 | 0.0 | 17.90 +Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 0.62 +Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 +Modify | 0.024481 | 0.024481 | 0.024481 | 0.0 | 1.08 +Other | | 0.001465 | | | 0.06 -Nlocal: 1002 ave 1010 max 994 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 8645 ave 8652 max 8638 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 354116 ave 356373 max 351860 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11143 ave 11143 max 11143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708234 ave 708234 max 708234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 708233 +Total # of neighbors = 708234 Ave neighs/atom = 353.41 Ave special neighs/atom = 2.34032 Neighbor list builds = 13 Dangerous builds = 1 -colvars: Saving collective variables state to "peptide2.colvars.state". +colvars: Resetting the Collective Variables module. Please see the log.cite file for references relevant to this simulation +Total wall time: 0:00:02 diff --git a/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.4 new file mode 100644 index 0000000000..47f1b672df --- /dev/null +++ b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.4 @@ -0,0 +1,260 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f peptide2.colvars.*" +fix 2 all colvars peptide.colvars2 output peptide2 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 4312 960 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +colvars: Creating proxy instance +colvars: ---------------------------------------------------------------------- +colvars: Initializing the collective variables module, version 2018-11-16. +colvars: Please cite Fiorin et al, Mol Phys 2013: +colvars: http://dx.doi.org/10.1080/00268976.2013.813594 +colvars: in any publication based on this calculation. +colvars: SMP parallelism is available. +colvars: Using LAMMPS interface, version 2018-08-29. +colvars: ---------------------------------------------------------------------- +colvars: Reading new configuration from file "peptide.colvars2": +colvars: # smp = on [default] +colvars: # colvarsTrajFrequency = 1 +colvars: # colvarsRestartFrequency = 1000 +colvars: # scriptedColvarForces = off [default] +colvars: # scriptingAfterBiases = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new collective variable. +colvars: # name = "one" +colvars: Initializing a new "distance" component. +colvars: # name = "" [default] +colvars: # componentCoeff = 1 [default] +colvars: # componentExp = 1 [default] +colvars: # period = 0 [default] +colvars: # wrapAround = 0 [default] +colvars: # forceNoPBC = off [default] +colvars: # scalable = on [default] +colvars: Initializing atom group "group1". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. +colvars: Initializing atom group "group2". +colvars: # name = "" [default] +colvars: # centerReference = off [default] +colvars: # rotateReference = off [default] +colvars: # atomsOfGroup = "" [default] +colvars: # indexGroup = "" [default] +colvars: # psfSegID = [default] +colvars: # atomsFile = "" [default] +colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] +colvars: # enableForces = on [default] +colvars: # enableFitGradients = on [default] +colvars: # printAtomIDs = off [default] +colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0. +colvars: # oneSiteSystemForce = off [default] +colvars: # oneSiteTotalForce = off [default] +colvars: All components initialized. +colvars: # timeStepFactor = 1 [default] +colvars: # width = 1 [default] +colvars: # lowerBoundary = 0 [default] +colvars: # upperBoundary = 0 [default] +colvars: # expandBoundaries = off [default] +colvars: # extendedLagrangian = off [default] +colvars: # outputValue = on [default] +colvars: # outputVelocity = off [default] +colvars: # outputTotalForce = off [default] +colvars: # outputAppliedForce = off [default] +colvars: # subtractAppliedForce = off [default] +colvars: # runAve = off [default] +colvars: # corrFunc = off [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Initializing a new "harmonic" instance. +colvars: # name = "h_pot" +colvars: # colvars = { one } +colvars: # outputEnergy = off [default] +colvars: # timeStepFactor = 1 [default] +colvars: # writeTISamples = off [default] +colvars: # writeTIPMF = off [default] +colvars: # centers = { 10 } +colvars: # targetCenters = { 10 } [default] +colvars: # outputCenters = off [default] +colvars: # forceConstant = 100 +colvars: # targetForceConstant = -1 [default] +colvars: ---------------------------------------------------------------------- +colvars: Collective variables biases initialized, 1 in total. +colvars: ---------------------------------------------------------------------- +colvars: Collective variables module (re)initialized. +colvars: ---------------------------------------------------------------------- +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. +colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4. +colvars: The restart output state file will be "rest.colvars.state". +colvars: The final output state file will be "peptide2.colvars.state". +colvars: Writing to colvar trajectory file "peptide2.colvars.traj". +colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. +colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035. +colvars: Performing analysis. +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11096 0.000191462 + 6 0.996989 3.55508e-05 + 8 1.08 9.0997e-06 + 10 1.111 1.58544e-05 + 12 1.08 5.80604e-06 + 14 0.959997 0 + 18 0.957198 2.92445e-05 + 31 104.52 0.00239923 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +colvars: Saving collective variables state to "peptide2.colvars.state". +Loop time of 0.629325 on 4 procs for 100 steps with 2004 atoms + +Performance: 27.458 ns/day, 0.874 hours/ns, 158.900 timesteps/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.4012 | 0.41532 | 0.42829 | 1.9 | 65.99 +Bond | 0.0005219 | 0.0011545 | 0.0018291 | 1.8 | 0.18 +Kspace | 0.059271 | 0.071301 | 0.084393 | 4.4 | 11.33 +Neigh | 0.10416 | 0.10419 | 0.10424 | 0.0 | 16.56 +Comm | 0.015643 | 0.016628 | 0.017256 | 0.5 | 2.64 +Output | 0.00025177 | 0.00033599 | 0.00058722 | 0.0 | 0.05 +Modify | 0.01912 | 0.019129 | 0.019141 | 0.0 | 3.04 +Other | | 0.001264 | | | 0.20 + +Nlocal: 501 ave 513 max 494 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 6572.5 ave 6593 max 6548 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177058 ave 181778 max 174301 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 13 +Dangerous builds = 1 +colvars: Resetting the Collective Variables module. + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring.g++.1 b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.1 new file mode 100644 index 0000000000..a6801fe306 --- /dev/null +++ b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.1 @@ -0,0 +1,163 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 10648 3375 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond v_sp + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11098 8.97155e-05 + 6 0.996996 1.00568e-05 + 8 1.08 6.02345e-06 + 10 1.111 1.84253e-05 + 12 1.08 7.2713e-06 + 14 0.959996 0 + 18 0.957198 3.36079e-05 + 31 104.52 0.0030599 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Loop time of 2.21146 on 1 procs for 100 steps with 2004 atoms + +Performance: 7.814 ns/day, 3.071 hours/ns, 45.219 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 | 1.6195 | 1.6195 | 1.6195 | 0.0 | 73.23 +Bond | 0.0033534 | 0.0033534 | 0.0033534 | 0.0 | 0.15 +Kspace | 0.17464 | 0.17464 | 0.17464 | 0.0 | 7.90 +Neigh | 0.37337 | 0.37337 | 0.37337 | 0.0 | 16.88 +Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 0.63 +Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 +Modify | 0.024753 | 0.024753 | 0.024753 | 0.0 | 1.12 +Other | | 0.001613 | | | 0.07 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11124 ave 11124 max 11124 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708237 ave 708237 max 708237 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.412 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 12 +Dangerous builds = 2 +Total wall time: 0:00:02 diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.4 new file mode 100644 index 0000000000..025c371640 --- /dev/null +++ b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.4 @@ -0,0 +1,163 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 4312 960 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond v_sp + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11098 8.97155e-05 + 6 0.996996 1.00568e-05 + 8 1.08 6.02345e-06 + 10 1.111 1.84253e-05 + 12 1.08 7.2713e-06 + 14 0.959996 0 + 18 0.957198 3.36079e-05 + 31 104.52 0.0030599 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Loop time of 0.620672 on 4 procs for 100 steps with 2004 atoms + +Performance: 27.841 ns/day, 0.862 hours/ns, 161.116 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.4029 | 0.41752 | 0.4307 | 1.7 | 67.27 +Bond | 0.00054789 | 0.0011698 | 0.0018225 | 1.8 | 0.19 +Kspace | 0.055853 | 0.069798 | 0.083975 | 4.3 | 11.25 +Neigh | 0.096553 | 0.096622 | 0.096707 | 0.0 | 15.57 +Comm | 0.015383 | 0.016022 | 0.01632 | 0.3 | 2.58 +Output | 0.00033116 | 0.00057495 | 0.0012989 | 0.0 | 0.09 +Modify | 0.017549 | 0.017693 | 0.017826 | 0.1 | 2.85 +Other | | 0.001274 | | | 0.21 + +Nlocal: 501 ave 513 max 489 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 6563.25 ave 6596 max 6519 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177059 ave 181742 max 172942 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.412 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 12 +Dangerous builds = 2 +Total wall time: 0:00:00 diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.1 b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.1 new file mode 100644 index 0000000000..7397c5475d --- /dev/null +++ b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.1 @@ -0,0 +1,158 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 10648 3375 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_3 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11096 0.000191462 + 6 0.996989 3.55508e-05 + 8 1.08 9.0997e-06 + 10 1.111 1.58544e-05 + 12 1.08 5.80604e-06 + 14 0.959997 0 + 18 0.957198 2.92445e-05 + 31 104.52 0.00239923 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Loop time of 2.2037 on 1 procs for 100 steps with 2004 atoms + +Performance: 7.841 ns/day, 3.061 hours/ns, 45.378 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 | 1.5852 | 1.5852 | 1.5852 | 0.0 | 71.93 +Bond | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.15 +Kspace | 0.17308 | 0.17308 | 0.17308 | 0.0 | 7.85 +Neigh | 0.4027 | 0.4027 | 0.4027 | 0.0 | 18.27 +Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 0.64 +Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 +Modify | 0.023546 | 0.023546 | 0.023546 | 0.0 | 1.07 +Other | | 0.001546 | | | 0.07 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11143 ave 11143 max 11143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708234 ave 708234 max 708234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 13 +Dangerous builds = 1 +Total wall time: 0:00:02 diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.4 new file mode 100644 index 0000000000..0e3f0d3b6b --- /dev/null +++ b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.4 @@ -0,0 +1,158 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 4312 960 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes +Step Temp TotEng PotEng KinEng E_pair E_bond f_3 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta) on step 100 + 4 1.11096 0.000191462 + 6 0.996989 3.55508e-05 + 8 1.08 9.0997e-06 + 10 1.111 1.58544e-05 + 12 1.08 5.80604e-06 + 14 0.959997 0 + 18 0.957198 2.92445e-05 + 31 104.52 0.00239923 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Loop time of 0.616036 on 4 procs for 100 steps with 2004 atoms + +Performance: 28.050 ns/day, 0.856 hours/ns, 162.328 timesteps/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.40372 | 0.41244 | 0.41714 | 0.8 | 66.95 +Bond | 0.00053573 | 0.0011384 | 0.0017946 | 1.8 | 0.18 +Kspace | 0.060087 | 0.063993 | 0.07306 | 2.1 | 10.39 +Neigh | 0.1033 | 0.10349 | 0.1036 | 0.0 | 16.80 +Comm | 0.01568 | 0.016453 | 0.017178 | 0.5 | 2.67 +Output | 0.00028253 | 0.00032026 | 0.00043178 | 0.0 | 0.05 +Modify | 0.016238 | 0.016955 | 0.017704 | 0.5 | 2.75 +Other | | 0.001239 | | | 0.20 + +Nlocal: 501 ave 513 max 494 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 6572.5 ave 6593 max 6548 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177058 ave 181778 max 174301 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 13 +Dangerous builds = 1 +Total wall time: 0:00:00 diff --git a/examples/USER/colvars/log.peptide-colvars-1 b/examples/USER/colvars/log.peptide-colvars-1 deleted file mode 100644 index 515480efe5..0000000000 --- a/examples/USER/colvars/log.peptide-colvars-1 +++ /dev/null @@ -1,516 +0,0 @@ -LAMMPS (21 May 2012-ICMS) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 10648 3375 5808 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: The trajectory file will be "out.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = two -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one, two } -colvars: # forceConstant = 100 -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 22.5866 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604 - 10 305.06198 -5058.8899 -6286.1847 1227.2948 -6413.0967 58.849896 103.38344 - 20 311.00592 -4999.0544 -6250.2623 1251.2079 -6417.0984 47.695274 36.699706 - 30 314.22398 -4993.6953 -6257.8498 1264.1545 -6421.9643 35.344163 10.563914 - 40 297.87524 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.723201 3.8354392 - 50 304.02086 -5056.2539 -6279.3602 1223.1063 -6456.8181 55.459508 0.20679801 - 60 285.92594 -5104.0436 -6254.3523 1150.3086 -6435.5793 32.76729 0.69356508 - 70 277.835 -5163.9752 -6281.7332 1117.758 -6447.7015 39.627148 11.433632 - 80 267.51473 -5206.4042 -6282.6427 1076.2385 -6456.6352 31.611843 6.3553235 - 90 278.15513 -5245.383 -6364.4289 1119.0459 -6499.8037 28.849899 0.36938867 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97184e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84257e-05 - 12 1.08 7.27136e-06 - 14 0.959996 0 - 18 0.957198 3.36077e-05 - 31 104.52 0.00306008 - 100 260.10505 -5292.6892 -6339.1178 1046.4286 -6471.6694 25.361885 0.2198687 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 2.39102 on 1 procs for 100 steps with 2004 atoms - - Pair time (%) = 1.86583 (78.0347) - Bond time (%) = 0.00628591 (0.262896) -Kspace time (%) = 0.165128 (6.90614) -Neigh time (%) = 0.314792 (13.1656) - Comm time (%) = 0.0111108 (0.464687) -Output time (%) = 0.000252724 (0.0105697) -Modify time (%) = 0.0253747 (1.06125) -Other time (%) = 0.0022521 (0.0941899) - -FFT time (% of Kspce) = 0.0274372 (16.6158) -FFT Gflps 3d (1d only) = 1.99867 2.86506 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11124 ave 11124 max 11124 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708237 ave 708237 max 708237 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 10648 3375 5808 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: The trajectory file will be "out.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = two -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one, two } -colvars: # forceConstant = 100 -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0137 -colvars: Restarting collective variable "two" from value: 10.0649 -colvars: Restarting harmonic bias "h_pot". -colvars: Reading current stage from the restart. -colvars: # stage = 3900175693153042431 -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -colvars: Initializing step number as firstTimestep. -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97184e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84257e-05 - 12 1.08 7.27136e-06 - 14 0.959996 0 - 18 0.957198 3.36077e-05 - 31 104.52 0.00306008 -Memory usage per processor = 22.5866 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 100 260.10505 -5292.6892 -6339.1178 1046.4286 -6471.6694 25.361885 0.2198687 - 110 266.26278 -5341.2103 -6412.412 1071.2018 -6552.7583 33.572968 1.9229782 - 120 262.66442 -5386.2494 -6442.9746 1056.7252 -6587.5499 29.859553 2.7124877 - 130 252.8344 -5422.5446 -6439.7226 1017.1781 -6580.4752 25.979049 1.2031628 - 140 253.85115 -5452.1905 -6473.4591 1021.2686 -6609.489 26.071514 0.30586247 - 150 261.31825 -5490.48 -6541.7895 1051.3095 -6646.6144 16.258548 6.9049974 - 160 255.7368 -5521.6048 -6550.4596 1028.8547 -6658.1517 19.717533 12.339821 - 170 253.42877 -5540.1003 -6559.6695 1019.5693 -6656.6878 23.293662 10.289878 - 180 248.51086 -5550.3244 -6550.1084 999.78404 -6661.4182 26.200056 3.4339065 - 190 250.8039 -5555.2614 -6564.2706 1009.0092 -6666.15 25.536594 3.3495152 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.8129e-06 - 6 0.997 7.7964e-07 - 8 1.08 1.08934e-06 - 10 1.111 2.96501e-07 - 12 1.08 4.69174e-07 - 14 0.960001 0 - 18 0.957201 3.76571e-06 - 31 104.52 0.000411068 - 200 251.50581 -5557.4209 -6569.2539 1011.833 -6674.0867 24.805164 7.1388858 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 2.23495 on 1 procs for 100 steps with 2004 atoms - - Pair time (%) = 1.84544 (82.572) - Bond time (%) = 0.00609159 (0.27256) -Kspace time (%) = 0.163201 (7.30223) -Neigh time (%) = 0.183405 (8.20622) - Comm time (%) = 0.00959301 (0.429227) -Output time (%) = 0.000245094 (0.0109664) -Modify time (%) = 0.0247326 (1.10663) -Other time (%) = 0.00223875 (0.10017) - -FFT time (% of Kspce) = 0.0272989 (16.7271) -FFT Gflps 3d (1d only) = 2.0088 2.93901 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11159 ave 11159 max 11159 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708088 ave 708088 max 708088 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708088 -Ave neighs/atom = 353.337 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 7 -Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 10648 3375 5808 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out2.colvars.state". -colvars: The trajectory file will be "out2.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = two -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one, two } -colvars: # forceConstant = 100 -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0128 -colvars: Restarting collective variable "two" from value: 9.62236 -colvars: Restarting harmonic bias "h_pot". -colvars: Reading current stage from the restart. -colvars: # stage = 3900175693153042431 -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -colvars: Initializing step number as firstTimestep. -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.8129e-06 - 6 0.997 7.7964e-07 - 8 1.08 1.08934e-06 - 10 1.111 2.96501e-07 - 12 1.08 4.69174e-07 - 14 0.960001 0 - 18 0.957201 3.76571e-06 - 31 104.52 0.000411068 -Memory usage per processor = 22.5866 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 200 251.50581 -5557.4209 -6569.2539 1011.833 -6674.0867 24.805164 7.1388858 - 210 253.15043 -5538.5668 -6557.0163 1018.4495 -6672.041 37.67158 0.61296982 - 220 245.19746 -5522.5242 -6508.9781 986.4539 -6628.1999 36.656356 0.048624555 - 230 258.65299 -5495.7177 -6536.3046 1040.5868 -6658.0952 34.855726 0.22046598 - 240 260.80143 -5469.8517 -6519.0819 1049.2302 -6624.1723 31.576409 3.7570726 - 250 269.06507 -5438.3971 -6520.8727 1082.4757 -6616.3871 25.444125 8.6640978 - 260 266.10282 -5397.3162 -6467.8744 1070.5583 -6580.628 26.873936 8.3330854 - 270 272.81993 -5350.8393 -6448.4211 1097.5819 -6563.8139 23.113421 10.972906 - 280 279.52079 -5307.9855 -6432.5256 1124.5401 -6557.7274 33.641095 8.5474821 - 290 286.81184 -5260.8728 -6414.7455 1153.8727 -6515.5418 28.572468 5.9092648 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 1.79733e-05 - 6 0.997005 1.02622e-05 - 8 1.08 1.84996e-05 - 10 1.111 9.98595e-06 - 12 1.08 8.83195e-06 - 14 0.960008 0 - 18 0.957203 1.84801e-05 - 31 104.52 0.00169221 - 300 291.51842 -5216.3285 -6389.1362 1172.8077 -6503.1141 27.877464 2.2482411 -colvars: Saving collective variables state to "out2.colvars.state". -Loop time of 2.25031 on 1 procs for 100 steps with 2004 atoms - - Pair time (%) = 1.83745 (81.6533) - Bond time (%) = 0.00609803 (0.270987) -Kspace time (%) = 0.162178 (7.20694) -Neigh time (%) = 0.207886 (9.23812) - Comm time (%) = 0.00977254 (0.434276) -Output time (%) = 0.000240803 (0.0107009) -Modify time (%) = 0.024461 (1.08701) -Other time (%) = 0.00221944 (0.0986283) - -FFT time (% of Kspce) = 0.0273609 (16.8709) -FFT Gflps 3d (1d only) = 2.00425 2.94806 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11292 ave 11292 max 11292 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708145 ave 708145 max 708145 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708145 -Ave neighs/atom = 353.366 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 8 -Dangerous builds = 0 - diff --git a/examples/USER/colvars/log.peptide-colvars-4 b/examples/USER/colvars/log.peptide-colvars-4 deleted file mode 100644 index 4b7c045c4c..0000000000 --- a/examples/USER/colvars/log.peptide-colvars-4 +++ /dev/null @@ -1,516 +0,0 @@ -LAMMPS (21 May 2012-ICMS) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 4312 960 3696 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: The trajectory file will be "out.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = two -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one, two } -colvars: # forceConstant = 100 -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 10.1924 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604 - 10 305.06198 -5058.8898 -6286.1847 1227.2948 -6413.0967 58.849896 103.38344 - 20 311.00592 -4999.0545 -6250.2624 1251.2079 -6417.0984 47.695274 36.699706 - 30 314.22398 -4993.6953 -6257.8498 1264.1545 -6421.9643 35.344162 10.563914 - 40 297.87524 -5020.8339 -6219.2157 1198.3819 -6389.85 27.723201 3.8354392 - 50 304.02086 -5056.254 -6279.3603 1223.1063 -6456.8182 55.459508 0.206798 - 60 285.92594 -5104.0436 -6254.3523 1150.3086 -6435.5793 32.767289 0.69356507 - 70 277.835 -5163.9751 -6281.7331 1117.758 -6447.7014 39.627147 11.433632 - 80 267.51474 -5206.4042 -6282.6428 1076.2385 -6456.6352 31.611843 6.3553237 - 90 278.15513 -5245.383 -6364.4289 1119.0459 -6499.8036 28.849898 0.36938879 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97184e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84257e-05 - 12 1.08 7.27136e-06 - 14 0.959996 0 - 18 0.957198 3.36077e-05 - 31 104.52 0.00306008 - 100 260.10504 -5292.6891 -6339.1176 1046.4286 -6471.6693 25.361886 0.21986866 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 0.686681 on 4 procs for 100 steps with 2004 atoms - - Pair time (%) = 0.47104 (68.5966) - Bond time (%) = 0.00184608 (0.26884) -Kspace time (%) = 0.0808357 (11.7719) -Neigh time (%) = 0.0772016 (11.2427) - Comm time (%) = 0.0293136 (4.26888) -Output time (%) = 0.000323951 (0.0471764) -Modify time (%) = 0.0247293 (3.60128) -Other time (%) = 0.00139064 (0.202516) - -FFT time (% of Kspce) = 0.0117171 (14.4949) -FFT Gflps 3d (1d only) = 4.68018 10.009 - -Nlocal: 501 ave 513 max 489 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 6563.25 ave 6596 max 6519 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177059 ave 181741 max 172943 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 4312 960 3696 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: The trajectory file will be "out.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = two -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one, two } -colvars: # forceConstant = 100 -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0137 -colvars: Restarting collective variable "two" from value: 10.0649 -colvars: Restarting harmonic bias "h_pot". -colvars: Reading current stage from the restart. -colvars: # stage = 8103505641670189088 -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -colvars: Initializing step number as firstTimestep. -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97184e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84257e-05 - 12 1.08 7.27136e-06 - 14 0.959996 0 - 18 0.957198 3.36077e-05 - 31 104.52 0.00306008 -Memory usage per processor = 10.1967 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 100 260.10504 -5292.6891 -6339.1176 1046.4286 -6471.6693 25.361886 0.21986866 - 110 266.26278 -5341.2101 -6412.4119 1071.2018 -6552.7582 33.572969 1.9229778 - 120 262.66442 -5386.2494 -6442.9746 1056.7252 -6587.5499 29.859555 2.7124877 - 130 252.83442 -5422.5444 -6439.7226 1017.1781 -6580.4752 25.979048 1.2031628 - 140 253.85116 -5452.1905 -6473.4591 1021.2686 -6609.489 26.071518 0.30586252 - 150 261.31828 -5490.48 -6541.7895 1051.3096 -6646.6145 16.25855 6.9049978 - 160 255.73681 -5521.6048 -6550.4596 1028.8548 -6658.1518 19.717536 12.339819 - 170 253.42879 -5540.1004 -6559.6697 1019.5694 -6656.688 23.293657 10.289879 - 180 248.51083 -5550.3244 -6550.1084 999.78393 -6661.4181 26.200057 3.433906 - 190 250.80387 -5555.2613 -6564.2703 1009.009 -6666.1497 25.536596 3.3495164 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.8129e-06 - 6 0.997 7.79639e-07 - 8 1.08 1.08934e-06 - 10 1.111 2.96501e-07 - 12 1.08 4.69175e-07 - 14 0.960001 0 - 18 0.957201 3.76571e-06 - 31 104.52 0.000411069 - 200 251.50575 -5557.4209 -6569.2537 1011.8328 -6674.0864 24.805164 7.1388874 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 0.653275 on 4 procs for 100 steps with 2004 atoms - - Pair time (%) = 0.47279 (72.3723) - Bond time (%) = 0.00182116 (0.278774) -Kspace time (%) = 0.079544 (12.1762) -Neigh time (%) = 0.0451868 (6.91696) - Comm time (%) = 0.027427 (4.19838) -Output time (%) = 0.000316501 (0.0484483) -Modify time (%) = 0.0247022 (3.78129) -Other time (%) = 0.00148731 (0.227671) - -FFT time (% of Kspce) = 0.0109947 (13.8221) -FFT Gflps 3d (1d only) = 4.98769 10.1728 - -Nlocal: 501 ave 513 max 481 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 6556.5 ave 6608 max 6514 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 177022 ave 182261 max 172093 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 708086 -Ave neighs/atom = 353.336 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 7 -Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 4312 960 3696 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out2.colvars.state". -colvars: The trajectory file will be "out2.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = two -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one, two } -colvars: # forceConstant = 100 -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0128 -colvars: Restarting collective variable "two" from value: 9.62236 -colvars: Restarting harmonic bias "h_pot". -colvars: Reading current stage from the restart. -colvars: # stage = 8103505641670189088 -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -colvars: Initializing step number as firstTimestep. -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.8129e-06 - 6 0.997 7.79639e-07 - 8 1.08 1.08934e-06 - 10 1.111 2.96501e-07 - 12 1.08 4.69175e-07 - 14 0.960001 0 - 18 0.957201 3.76571e-06 - 31 104.52 0.000411069 -Memory usage per processor = 10.201 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 200 251.50575 -5557.4209 -6569.2537 1011.8328 -6674.0864 24.805164 7.1388874 - 210 253.15047 -5538.5669 -6557.0165 1018.4497 -6672.0412 37.671574 0.61297094 - 220 245.19752 -5522.5242 -6508.9784 986.45412 -6628.2001 36.656348 0.048624447 - 230 258.65297 -5495.7177 -6536.3044 1040.5868 -6658.0951 34.855726 0.22046446 - 240 260.8016 -5469.8518 -6519.0827 1049.2309 -6624.173 31.576408 3.757081 - 250 269.06524 -5438.3971 -6520.8735 1082.4764 -6616.3878 25.444134 8.6641098 - 260 266.10241 -5397.317 -6467.8736 1070.5566 -6580.6272 26.87393 8.333095 - 270 272.82004 -5350.8402 -6448.4225 1097.5823 -6563.8152 23.113398 10.972914 - 280 279.52006 -5307.9867 -6432.5238 1124.5371 -6557.7256 33.641067 8.5474809 - 290 286.81221 -5260.8707 -6414.7449 1153.8742 -6515.5413 28.572449 5.9092582 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 1.79733e-05 - 6 0.997005 1.02621e-05 - 8 1.08 1.84996e-05 - 10 1.111 9.98591e-06 - 12 1.08 8.83192e-06 - 14 0.960008 0 - 18 0.957203 1.84805e-05 - 31 104.52 0.00169223 - 300 291.51901 -5216.3298 -6389.1399 1172.8101 -6503.1178 27.877408 2.2482392 -colvars: Saving collective variables state to "out2.colvars.state". -Loop time of 0.662081 on 4 procs for 100 steps with 2004 atoms - - Pair time (%) = 0.47307 (71.452) - Bond time (%) = 0.00178617 (0.269781) -Kspace time (%) = 0.0802494 (12.1208) -Neigh time (%) = 0.0528576 (7.98355) - Comm time (%) = 0.0277618 (4.19311) -Output time (%) = 0.000293612 (0.0443469) -Modify time (%) = 0.0245907 (3.71416) -Other time (%) = 0.00147164 (0.222275) - -FFT time (% of Kspce) = 0.011487 (14.3141) -FFT Gflps 3d (1d only) = 4.77392 9.91625 - -Nlocal: 501 ave 514 max 471 min -Histogram: 1 0 0 0 0 0 0 0 1 2 -Nghost: 6609.75 ave 6681 max 6555 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 177036 ave 180240 max 169752 min -Histogram: 1 0 0 0 0 0 0 0 1 2 - -Total # of neighbors = 708146 -Ave neighs/atom = 353.366 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 8 -Dangerous builds = 0 - diff --git a/examples/USER/colvars/log.peptide-colvars2-1 b/examples/USER/colvars/log.peptide-colvars2-1 deleted file mode 100644 index 21b4ce5f27..0000000000 --- a/examples/USER/colvars/log.peptide-colvars2-1 +++ /dev/null @@ -1,182 +0,0 @@ -LAMMPS (21 May 2012-ICMS) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f peptide2.colvars.*" -fix 2 all colvars peptide.colvars2 output peptide2 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 10648 3375 5808 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "peptide2.colvars.state". -colvars: The trajectory file will be "peptide2.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 4 initialized: total mass = 15.035. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one } -colvars: # forceConstant = 100 -colvars: # centers = { 10 } -colvars: # targetCenters = { 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 22.5865 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 273.74323 - 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.4169 21.367753 12.393269 - 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.697 43.595449 13.004392 - 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862 - 40 297.5581 -5088.2156 -6285.3215 1197.106 -6395.3714 13.676872 25.625156 - 50 296.80003 -5117.2926 -6311.3488 1194.0562 -6451.8274 30.631279 5.3320296 - 60 281.72797 -5188.4941 -6321.9139 1133.4198 -6427.8834 26.287652 20.573958 - 70 277.26045 -5224.8417 -6340.2882 1115.4465 -6447.8496 27.742888 0.69414894 - 80 268.01458 -5281.8503 -6360.0997 1078.2494 -6496.6064 20.300731 5.2606438 - 90 270.43386 -5334.0846 -6422.067 1087.9824 -6563.2486 39.845993 1.1832496 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191466 - 6 0.996989 3.5552e-05 - 8 1.08 9.1e-06 - 10 1.111 1.58547e-05 - 12 1.08 5.80613e-06 - 14 0.959997 0 - 18 0.957198 2.92453e-05 - 31 104.52 0.00239929 - 100 260.3562 -5387.2263 -6434.6653 1047.439 -6534.1923 20.24674 0.075048834 -colvars: Saving collective variables state to "peptide2.colvars.state". -Loop time of 2.37975 on 1 procs for 100 steps with 2004 atoms - - Pair time (%) = 1.83713 (77.1984) - Bond time (%) = 0.00636029 (0.267267) -Kspace time (%) = 0.162295 (6.81981) -Neigh time (%) = 0.336338 (14.1333) - Comm time (%) = 0.0106671 (0.448243) -Output time (%) = 0.000264168 (0.0111006) -Modify time (%) = 0.024472 (1.02834) -Other time (%) = 0.00222516 (0.0935038) - -FFT time (% of Kspce) = 0.028162 (17.3524) -FFT Gflps 3d (1d only) = 1.94723 2.85015 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11143 ave 11143 max 11143 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708233 ave 708233 max 708233 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708233 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 diff --git a/examples/USER/colvars/log.peptide-colvars2-4 b/examples/USER/colvars/log.peptide-colvars2-4 deleted file mode 100644 index 38e6cc9384..0000000000 --- a/examples/USER/colvars/log.peptide-colvars2-4 +++ /dev/null @@ -1,182 +0,0 @@ -LAMMPS (21 May 2012-ICMS) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f peptide2.colvars.*" -fix 2 all colvars peptide.colvars2 output peptide2 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268721 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.01614 - estimated relative force accuracy = 4.86052e-05 - using single precision FFTs - brick FFT buffer size/proc = 4312 960 3696 -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2012-03-23. -colvars: # analysis = off [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # colvarsTrajAppend = off [default] -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "peptide2.colvars.state". -colvars: The trajectory file will be "peptide2.colvars.traj". -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = one -colvars: Initializing a new "distance" component. -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # oneSiteSystemForce = off [default] -colvars: Initializing atom group "group1". -colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035. -colvars: Initializing atom group "group2". -colvars: Atom group "group2" defined, 4 initialized: total mass = 15.035. -colvars: All components initialized. -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # lowerWallConstant = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # upperWallConstant = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputSystemForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = h_pot -colvars: # colvars = { one } -colvars: # forceConstant = 100 -colvars: # centers = { 10 } -colvars: # targetCenters = { 10 } [default] -colvars: # targetForceConstant = 0 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module initialized. -colvars: ---------------------------------------------------------------------- -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 10.1924 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 2 - 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 273.74323 - 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269 - 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.697 43.595449 13.004392 - 30 316.97689 -5025.5598 -6300.7896 1275.2297 -6422.5336 27.323113 6.7588863 - 40 297.5581 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676872 25.625156 - 50 296.80003 -5117.2927 -6311.3488 1194.0562 -6451.8275 30.631279 5.3320297 - 60 281.72797 -5188.494 -6321.9138 1133.4198 -6427.8833 26.287652 20.573959 - 70 277.26045 -5224.8417 -6340.2882 1115.4465 -6447.8496 27.742889 0.69414888 - 80 268.01458 -5281.8503 -6360.0997 1078.2494 -6496.6064 20.300731 5.2606437 - 90 270.43386 -5334.0846 -6422.067 1087.9825 -6563.2486 39.845992 1.1832495 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191466 - 6 0.996989 3.5552e-05 - 8 1.08 9.10001e-06 - 10 1.111 1.58547e-05 - 12 1.08 5.80613e-06 - 14 0.959997 0 - 18 0.957198 2.92453e-05 - 31 104.52 0.00239929 - 100 260.35619 -5387.2298 -6434.6688 1047.439 -6534.1958 20.24674 0.07504876 -colvars: Saving collective variables state to "peptide2.colvars.state". -Loop time of 0.650999 on 4 procs for 100 steps with 2004 atoms - - Pair time (%) = 0.466917 (71.7232) - Bond time (%) = 0.00176847 (0.271655) -Kspace time (%) = 0.0588512 (9.04015) -Neigh time (%) = 0.0832494 (12.788) - Comm time (%) = 0.0190871 (2.93197) -Output time (%) = 0.000295341 (0.0453674) -Modify time (%) = 0.0194815 (2.99255) -Other time (%) = 0.00134867 (0.20717) - -FFT time (% of Kspce) = 0.010457 (17.7686) -FFT Gflps 3d (1d only) = 5.24412 9.93123 - -Nlocal: 501 ave 513 max 494 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 6572.5 ave 6593 max 6548 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177058 ave 181777 max 174301 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 708233 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 diff --git a/examples/USER/colvars/log.peptide-spring b/examples/USER/colvars/log.peptide-spring deleted file mode 100644 index f88eb4a6ba..0000000000 --- a/examples/USER/colvars/log.peptide-spring +++ /dev/null @@ -1,150 +0,0 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 -fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 - -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz -dump_modify 1 sort id - -variable sp equal f_3a+f_3b - -thermo_style custom step temp etotal pe ke epair ebond v_sp -thermo 10 - - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 6776 1800 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 11.5952 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond sp - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06198 -5058.89 -6286.1848 1227.2948 -6413.0968 58.849896 103.38344 - 20 311.00591 -4999.0544 -6250.2623 1251.2079 -6417.0983 47.695275 36.699706 - 30 314.22398 -4993.6951 -6257.8496 1264.1545 -6421.9641 35.344161 10.563914 - 40 297.87525 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.7232 3.8354396 - 50 304.02085 -5056.2539 -6279.3602 1223.1063 -6456.8181 55.459511 0.20679816 - 60 285.92595 -5104.0436 -6254.3523 1150.3087 -6435.5793 32.767289 0.69356527 - 70 277.83498 -5163.9751 -6281.733 1117.7579 -6447.7013 39.627151 11.433633 - 80 267.51476 -5206.4042 -6282.6428 1076.2386 -6456.6353 31.611841 6.3553235 - 90 278.15512 -5245.383 -6364.4289 1119.0458 -6499.8037 28.849902 0.36938816 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97185e-05 - 6 0.996996 1.00569e-05 - 8 1.08 6.02346e-06 - 10 1.111 1.84257e-05 - 12 1.08 7.27136e-06 - 14 0.959996 0 - 18 0.957198 3.36078e-05 - 31 104.52 0.00306008 - 100 260.10505 -5292.689 -6339.1176 1046.4286 -6471.6693 25.361881 0.21986866 - -Loop time of 1.07153 on 2 procs for 100 steps with 2004 atoms -98.1% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 16.126 ns/day 1.488 hours/ns 93.325 timesteps/s - -MPI task timings breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.76688 | 0.77633 | 0.78579 | 1.1 | 72.45 -Bond | 0.0024021 | 0.0025222 | 0.0026424 | 0.2 | 0.24 -Kspace | 0.095468 | 0.10394 | 0.1124 | 2.6 | 9.70 -Neigh | 0.13518 | 0.13518 | 0.13519 | 0.0 | 12.62 -Comm | 0.018154 | 0.018954 | 0.019754 | 0.6 | 1.77 -Output | 0.005975 | 0.0066451 | 0.0073152 | 0.8 | 0.62 -Modify | 0.025297 | 0.025306 | 0.025314 | 0.0 | 2.36 -Other | | 0.002651 | | | 0.25 - -Nlocal: 1002 ave 1013 max 991 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 8629.5 ave 8641 max 8618 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 354118 ave 356534 max 351703 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 diff --git a/examples/USER/colvars/log.peptide-spring2 b/examples/USER/colvars/log.peptide-spring2 deleted file mode 100644 index e32506b6cd..0000000000 --- a/examples/USER/colvars/log.peptide-spring2 +++ /dev/null @@ -1,145 +0,0 @@ -LAMMPS (20 Mar 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz -dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_3 -thermo 10 - - -run 100 -PPPM initialization ... - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 6776 1800 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 11.5952 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond 3 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269 - 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.6969 43.595447 13.004393 - 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862 - 40 297.55811 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676871 25.625154 - 50 296.80002 -5117.2927 -6311.3488 1194.0561 -6451.8274 30.631277 5.3320302 - 60 281.72798 -5188.494 -6321.9138 1133.4198 -6427.8834 26.28765 20.573958 - 70 277.26045 -5224.8415 -6340.288 1115.4465 -6447.8494 27.742889 0.69414895 - 80 268.01458 -5281.8501 -6360.0995 1078.2495 -6496.6062 20.300729 5.260642 - 90 270.43384 -5334.0847 -6422.0671 1087.9824 -6563.2486 39.845992 1.183249 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191466 - 6 0.996989 3.5552e-05 - 8 1.08 9.10001e-06 - 10 1.111 1.58547e-05 - 12 1.08 5.80613e-06 - 14 0.959997 0 - 18 0.957198 2.92454e-05 - 31 104.52 0.00239929 - 100 260.35617 -5387.2297 -6434.6686 1047.4389 -6534.1956 20.246734 0.075048996 - -Loop time of 1.07264 on 2 procs for 100 steps with 2004 atoms -98.6% CPU use with 2 MPI tasks x 1 OpenMP threads -Performance: 16.110 ns/day 1.490 hours/ns 93.228 timesteps/s - -MPI task timings breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.76647 | 0.77219 | 0.77792 | 0.7 | 71.99 -Bond | 0.0024974 | 0.0025403 | 0.0025833 | 0.1 | 0.24 -Kspace | 0.091998 | 0.096921 | 0.10184 | 1.6 | 9.04 -Neigh | 0.14764 | 0.14765 | 0.14767 | 0.0 | 13.77 -Comm | 0.018904 | 0.01937 | 0.019835 | 0.3 | 1.81 -Output | 0.005985 | 0.0067209 | 0.0074568 | 0.9 | 0.63 -Modify | 0.024529 | 0.024536 | 0.024542 | 0.0 | 2.29 -Other | | 0.002705 | | | 0.25 - -Nlocal: 1002 ave 1010 max 994 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 8645 ave 8652 max 8638 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 354116 ave 356373 max 351860 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 708233 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 diff --git a/examples/USER/colvars/out.colvars.state b/examples/USER/colvars/out.colvars.state index 3c0b4752e8..e5c6e98ef5 100644 --- a/examples/USER/colvars/out.colvars.state +++ b/examples/USER/colvars/out.colvars.state @@ -1,22 +1,23 @@ configuration { step 200 dt 2.000000e+00 + version 2018-11-16 } colvar { name one - x 1.00127641579482e+01 + x 1.00127732034965e+01 } colvar { name two - x 9.62235621950587e+00 + x 9.62235997490241e+00 } -harmonic { +restraint { configuration { + step 200 name h_pot - stage 8103505641670189088 } } diff --git a/examples/USER/colvars/out.colvars.state.old b/examples/USER/colvars/out.colvars.state.old new file mode 100644 index 0000000000..ea33a8b1b1 --- /dev/null +++ b/examples/USER/colvars/out.colvars.state.old @@ -0,0 +1,23 @@ +configuration { + step 100 + dt 2.000000e+00 + version 2018-11-16 +} + +colvar { + name one + x 1.00136989326255e+01 +} + +colvar { + name two + x 1.00648830006091e+01 +} + +restraint { + configuration { + step 100 + name h_pot + } +} + diff --git a/examples/USER/colvars/out.colvars.traj b/examples/USER/colvars/out.colvars.traj index 4d835cadcd..15aa912846 100644 --- a/examples/USER/colvars/out.colvars.traj +++ b/examples/USER/colvars/out.colvars.traj @@ -1,102 +1,203 @@ -# step one two - 100 1.00136999784453e+01 1.00648820764882e+01 - 101 1.00137686830422e+01 1.00611307186442e+01 - 102 1.00135851804620e+01 1.00551774768670e+01 - 103 1.00127019172615e+01 1.00448609599088e+01 - 104 1.00107148677220e+01 1.00279880647254e+01 - 105 1.00073753998706e+01 1.00031566249892e+01 - 106 1.00026887490897e+01 9.97035299845099e+00 - 107 9.99696380204809e+00 9.93114513453873e+00 - 108 9.99079173947846e+00 9.88834426761621e+00 - 109 9.98495634348822e+00 9.84525182069547e+00 - 110 9.98029608653331e+00 9.80488128973958e+00 - 111 9.97755063903513e+00 9.76956423088248e+00 - 112 9.97722827031026e+00 9.74089978578719e+00 - 113 9.97952719395978e+00 9.71964890219001e+00 - 114 9.98433213818614e+00 9.70572160189541e+00 - 115 9.99128820986690e+00 9.69882648932897e+00 - 116 9.99993078708906e+00 9.69906675982844e+00 - 117 1.00098268026590e+01 9.70676032193502e+00 - 118 1.00206800068605e+01 9.72193925284532e+00 - 119 1.00323638324515e+01 9.74392975114862e+00 - 120 1.00448758513666e+01 9.77144823009299e+00 - 121 1.00582368252610e+01 9.80293582393448e+00 - 122 1.00723784561855e+01 9.83653845611926e+00 - 123 1.00870571871815e+01 9.86996653086528e+00 - 124 1.01018149909563e+01 9.90067054070927e+00 - 125 1.01159957146856e+01 9.92637090832991e+00 - 126 1.01288197202732e+01 9.94568593115900e+00 - 127 1.01395051017779e+01 9.95858909349258e+00 - 128 1.01474031546764e+01 9.96651060978132e+00 - 129 1.01521102583250e+01 9.97197886676780e+00 - 130 1.01535305336566e+01 9.97782726175993e+00 - 131 1.01518703644018e+01 9.98617108245763e+00 - 132 1.01475651582407e+01 9.99754271679455e+00 - 133 1.01411660808109e+01 1.00106700599276e+01 - 134 1.01332313643590e+01 1.00230219318765e+01 - 135 1.01242577071328e+01 1.00317168123542e+01 - 136 1.01146539200964e+01 1.00343611311947e+01 - 137 1.01047327535065e+01 1.00296410219261e+01 - 138 1.00947009258946e+01 1.00175740354601e+01 - 139 1.00846525340704e+01 9.99930113951843e+00 - 140 1.00745850435896e+01 9.97645596333061e+00 - 141 1.00644392647413e+01 9.95041162930873e+00 - 142 1.00541491709691e+01 9.92180111647481e+00 - 143 1.00436823424749e+01 9.89050169056719e+00 - 144 1.00330636529660e+01 9.85603208426972e+00 - 145 1.00223839228086e+01 9.81818334237853e+00 - 146 1.00118047065649e+01 9.77758921505729e+00 - 147 1.00015612314349e+01 9.73590349870836e+00 - 148 9.99195527218088e+00 9.69551788236989e+00 - 149 9.98332631801527e+00 9.65911749675800e+00 - 150 9.97599491711484e+00 9.62915810268995e+00 - 151 9.97018870425343e+00 9.60717358806770e+00 - 152 9.96597676149386e+00 9.59319263515552e+00 - 153 9.96323912038658e+00 9.58560496094010e+00 - 154 9.96168472712778e+00 9.58154384221214e+00 - 155 9.96091708239459e+00 9.57764409185937e+00 - 156 9.96053284836430e+00 9.57094226701891e+00 - 157 9.96022340231744e+00 9.55966218699141e+00 - 158 9.95984104841431e+00 9.54367921177888e+00 - 159 9.95941115970323e+00 9.52452532866834e+00 - 160 9.95909775592352e+00 9.50490062318069e+00 - 161 9.95913472197875e+00 9.48781177595095e+00 - 162 9.95973716567135e+00 9.47562216260840e+00 - 163 9.96102283681378e+00 9.46939618474568e+00 - 164 9.96297512061468e+00 9.46883909503368e+00 - 165 9.96545450087319e+00 9.47284744786104e+00 - 166 9.96824446676367e+00 9.48032505757766e+00 - 167 9.97111490093449e+00 9.49080999053287e+00 - 168 9.97388723087919e+00 9.50468382474366e+00 - 169 9.97648454853684e+00 9.52297944488190e+00 - 170 9.97895120221314e+00 9.54683939172159e+00 - 171 9.98143439573287e+00 9.57673744631037e+00 - 172 9.98412851702981e+00 9.61177677879831e+00 - 173 9.98719912546727e+00 9.64941646139346e+00 - 174 9.99071466036109e+00 9.68581516318204e+00 - 175 9.99461255041478e+00 9.71674194992540e+00 - 176 9.99871362276481e+00 9.73875618365856e+00 - 177 1.00027752607551e+01 9.75023319932384e+00 - 178 1.00065593228689e+01 9.75187374895997e+00 - 179 1.00098932819698e+01 9.74651102922357e+00 - 180 1.00127089751067e+01 9.73824323715410e+00 - 181 1.00150539578018e+01 9.73118937807432e+00 - 182 1.00170703552922e+01 9.72834303011533e+00 - 183 1.00189424568686e+01 9.73087964994846e+00 - 184 1.00208211796404e+01 9.73798531353725e+00 - 185 1.00227525196798e+01 9.74722518450810e+00 - 186 1.00246411639883e+01 9.75544038568881e+00 - 187 1.00262714680409e+01 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1.00213474465750e+01 9.70762043885231e+00 + 194 1.00187805230869e+01 9.69773175124558e+00 + 195 1.00164016154513e+01 9.68784935173366e+00 + 196 1.00144402674219e+01 9.67667427007303e+00 + 197 1.00130444574495e+01 9.66343938720852e+00 + 198 1.00122912607270e+01 9.64854739476250e+00 + 199 1.00122066750836e+01 9.63383866331536e+00 + 200 1.00127732034965e+01 9.62235997490241e+00 diff --git a/examples/USER/colvars/out2.colvars.state b/examples/USER/colvars/out2.colvars.state index 8917077caf..e923862831 100644 --- a/examples/USER/colvars/out2.colvars.state +++ b/examples/USER/colvars/out2.colvars.state @@ -1,22 +1,23 @@ configuration { step 300 dt 2.000000e+00 + version 2018-11-16 } colvar { name one - x 9.95354148699614e+00 + x 9.95315918568411e+00 } colvar { name two - x 9.79310294857288e+00 + x 9.79318883680258e+00 } -harmonic { +restraint { configuration { + step 300 name h_pot - stage 8103505641670189088 } } diff --git a/examples/USER/colvars/out2.colvars.traj b/examples/USER/colvars/out2.colvars.traj index 5130ca99f1..365f9b8306 100644 --- a/examples/USER/colvars/out2.colvars.traj +++ b/examples/USER/colvars/out2.colvars.traj @@ -1,102 +1,102 @@ -# step one two - 200 1.00127641579482e+01 9.62235621950587e+00 - 201 1.00139098397954e+01 9.61766067322651e+00 - 202 1.00154895322849e+01 9.62284260846102e+00 - 203 1.00172625720562e+01 9.63964717046032e+00 - 204 1.00188930177704e+01 9.66786064733448e+00 - 205 1.00199761813056e+01 9.70519780219794e+00 - 206 1.00200944106384e+01 9.74779969655747e+00 - 207 1.00188963572281e+01 9.79111374012340e+00 - 208 1.00161883604793e+01 9.83086787098858e+00 - 209 1.00120201470551e+01 9.86403984083060e+00 - 210 1.00067290723642e+01 9.88948240692241e+00 - 211 1.00009114042457e+01 9.90790280320401e+00 - 212 9.99530858712775e+00 9.92119319076851e+00 - 213 9.99063126799011e+00 9.93149262690681e+00 - 214 9.98737350983788e+00 9.94043951053174e+00 - 215 9.98567811211086e+00 9.94878566374960e+00 - 216 9.98529977833156e+00 9.95640488686023e+00 - 217 9.98567740511041e+00 9.96270367197379e+00 - 218 9.98609281741416e+00 9.96726160094494e+00 - 219 9.98586784093273e+00 9.97033437532426e+00 - 220 9.98454831898211e+00 9.97291246609646e+00 - 221 9.98202887687821e+00 9.97627400695988e+00 - 222 9.97858776161328e+00 9.98128372296812e+00 - 223 9.97481791063232e+00 9.98787692577356e+00 - 224 9.97146915301902e+00 9.99495319867179e+00 - 225 9.96924741695340e+00 1.00005781312739e+01 - 226 9.96863280571612e+00 1.00023562928510e+01 - 227 9.96977462939505e+00 9.99793468396390e+00 - 228 9.97249206995624e+00 9.98558877312050e+00 - 229 9.97637419760570e+00 9.96476526430303e+00 - 230 9.98093600414111e+00 9.93639297716863e+00 - 231 9.98577334632368e+00 9.90279138444459e+00 - 232 9.99066901099700e+00 9.86714667869485e+00 - 233 9.99562704815141e+00 9.83274230148512e+00 - 234 1.00008356809073e+01 9.80226834521352e+00 - 235 1.00065772362800e+01 9.77744581513232e+00 - 236 1.00131097048912e+01 9.75894408214992e+00 - 237 1.00205553485494e+01 9.74639403983496e+00 - 238 1.00288314258010e+01 9.73851464709533e+00 - 239 1.00376482262668e+01 9.73355843502651e+00 - 240 1.00465718867162e+01 9.72986544373201e+00 - 241 1.00551241447104e+01 9.72616365347388e+00 - 242 1.00628799016098e+01 9.72156081057173e+00 - 243 1.00695359569141e+01 9.71533506969961e+00 - 244 1.00749394351078e+01 9.70669135454371e+00 - 245 1.00790729024702e+01 9.69470862769774e+00 - 246 1.00820010382698e+01 9.67869454326621e+00 - 247 1.00837917095021e+01 9.65894101136318e+00 - 248 1.00844414119874e+01 9.63696223650643e+00 - 249 1.00838441989246e+01 9.61423476365400e+00 - 250 1.00818306797879e+01 9.59185059543549e+00 - 251 1.00782686429397e+01 9.57154356576350e+00 - 252 1.00731806695096e+01 9.55550278600070e+00 - 253 1.00668200834919e+01 9.54554307033366e+00 - 254 1.00596730176507e+01 9.54248962932697e+00 - 255 1.00523895763009e+01 9.54590976255577e+00 - 256 1.00456784264533e+01 9.55421544253452e+00 - 257 1.00402005024002e+01 9.56513899116782e+00 - 258 1.00364831006552e+01 9.57640458000444e+00 - 259 1.00348576492106e+01 9.58619146455749e+00 - 260 1.00354210621162e+01 9.59329709957898e+00 - 261 1.00380245202744e+01 9.59728096353517e+00 - 262 1.00422960600822e+01 9.59832037848005e+00 - 263 1.00476990763950e+01 9.59672497993560e+00 - 264 1.00536104533027e+01 9.59261911381189e+00 - 265 1.00594002482137e+01 9.58602304006163e+00 - 266 1.00644981793165e+01 9.57714719542419e+00 - 267 1.00684482704210e+01 9.56662135439055e+00 - 268 1.00709580655557e+01 9.55551489305294e+00 - 269 1.00719418900228e+01 9.54518226195314e+00 - 270 1.00715463773733e+01 9.53703197862875e+00 - 271 1.00701345227997e+01 9.53228911010047e+00 - 272 1.00682184887617e+01 9.53176321322706e+00 - 273 1.00663378629920e+01 9.53558933249131e+00 - 274 1.00649132448630e+01 9.54304329234477e+00 - 275 1.00641243212406e+01 9.55266696753925e+00 - 276 1.00638595454980e+01 9.56275901409309e+00 - 277 1.00637587244679e+01 9.57196213233751e+00 - 278 1.00633313189549e+01 9.57961568108488e+00 - 279 1.00621123193119e+01 9.58575692732997e+00 - 280 1.00598117112007e+01 9.59088855190189e+00 - 281 1.00564177173993e+01 9.59570566223894e+00 - 282 1.00522270044392e+01 9.60088836897012e+00 - 283 1.00477888199161e+01 9.60693590561625e+00 - 284 1.00437690523107e+01 9.61400570555926e+00 - 285 1.00407622307256e+01 9.62182265962647e+00 - 286 1.00391028258991e+01 9.62979902243492e+00 - 287 1.00387366035163e+01 9.63738040674711e+00 - 288 1.00391979793082e+01 9.64439605217689e+00 - 289 1.00397008587343e+01 9.65118231683256e+00 - 290 1.00393154139857e+01 9.65847479887268e+00 - 291 1.00371856971467e+01 9.66716430247627e+00 - 292 1.00327325013742e+01 9.67799413246555e+00 - 293 1.00257889436952e+01 9.69130066948859e+00 - 294 1.00166284740574e+01 9.70687426338097e+00 - 295 1.00058767991341e+01 9.72395332252100e+00 - 296 9.99433972822595e+00 9.74134088397850e+00 - 297 9.98281255441855e+00 9.75768650006539e+00 - 298 9.97193339524040e+00 9.77194269576588e+00 - 299 9.96211387496966e+00 9.78370254738211e+00 - 300 9.95354148699614e+00 9.79310294857288e+00 +# step one two + 200 1.00127732034965e+01 9.62235997490241e+00 + 201 1.00139198864982e+01 9.61766167925624e+00 + 202 1.00155004339120e+01 9.62284272858813e+00 + 203 1.00172741972246e+01 9.63964899323068e+00 + 204 1.00189052021826e+01 9.66786718571673e+00 + 205 1.00199887119842e+01 9.70521202056400e+00 + 206 1.00201070660155e+01 9.74782380666112e+00 + 207 1.00189089093749e+01 9.79114913038349e+00 + 208 1.00162005540278e+01 9.83091553260188e+00 + 209 1.00120316562035e+01 9.86409994884863e+00 + 210 1.00067394529596e+01 9.88955328455197e+00 + 211 1.00009200584653e+01 9.90798080826055e+00 + 212 9.99531475905311e+00 9.92127385542524e+00 + 213 9.99063400342297e+00 9.93157198661852e+00 + 214 9.98737188807678e+00 9.94051482696048e+00 + 215 9.98567127567181e+00 9.94885527957784e+00 + 216 9.98528704043382e+00 9.95646746111755e+00 + 217 9.98565832937415e+00 9.96275739929720e+00 + 218 9.98606724184677e+00 9.96730423246689e+00 + 219 9.98583582550472e+00 9.97036378703713e+00 + 220 9.98451001643477e+00 9.97292736129215e+00 + 221 9.98198434901656e+00 9.97627439806637e+00 + 222 9.97853678731273e+00 9.98127100659218e+00 + 223 9.97475984191141e+00 9.98785371236258e+00 + 224 9.97140286510626e+00 9.99492286335624e+00 + 225 9.96917137580259e+00 1.00005443231922e+01 + 226 9.96854523900174e+00 1.00023222923235e+01 + 227 9.96967375964547e+00 9.99790273206806e+00 + 228 9.97237636771905e+00 9.98555960216881e+00 + 229 9.97624253505807e+00 9.96473792067690e+00 + 230 9.98078777310055e+00 9.93636511602182e+00 + 231 9.98560846780419e+00 9.90275990393703e+00 + 232 9.99048787217569e+00 9.86710855077386e+00 + 233 9.99543040822038e+00 9.83269539984149e+00 + 234 1.00006246021103e+01 9.80221208335553e+00 + 235 1.00063530848982e+01 9.77738136586701e+00 + 236 1.00128741709083e+01 9.75887400813685e+00 + 237 1.00203106975850e+01 9.74632163179798e+00 + 238 1.00285805371730e+01 9.73844350416337e+00 + 239 1.00373945897865e+01 9.73349215182819e+00 + 240 1.00463194539327e+01 9.72980720779576e+00 + 241 1.00548770491533e+01 9.72611599020063e+00 + 242 1.00626421174965e+01 9.72152572108181e+00 + 243 1.00693109823863e+01 9.71531423107737e+00 + 244 1.00747300690509e+01 9.70668632474813e+00 + 245 1.00788811512303e+01 9.69472082245661e+00 + 246 1.00818281591535e+01 9.67872530149764e+00 + 247 1.00836382918008e+01 9.65899116363609e+00 + 248 1.00843077585461e+01 9.63702967428387e+00 + 249 1.00837304601058e+01 9.61431312359133e+00 + 250 1.00817369874724e+01 9.59193249256670e+00 + 251 1.00781951382998e+01 9.57162234547176e+00 + 252 1.00731274409141e+01 9.55557274350384e+00 + 253 1.00667870632608e+01 9.54560001126946e+00 + 254 1.00596598859158e+01 9.54253147668434e+00 + 255 1.00523956909045e+01 9.54593692832520e+00 + 256 1.00457028282132e+01 9.55423082330650e+00 + 257 1.00402418669526e+01 9.56514761944992e+00 + 258 1.00365397691695e+01 9.57641296971103e+00 + 259 1.00349276270394e+01 9.58620624196598e+00 + 260 1.00355019919770e+01 9.59332346959128e+00 + 261 1.00381137097146e+01 9.59732188686984e+00 + 262 1.00423905760179e+01 9.59837618250971e+00 + 263 1.00477959188736e+01 9.59679324477687e+00 + 264 1.00537068007149e+01 9.59269523141530e+00 + 265 1.00594937260641e+01 9.58610120816249e+00 + 266 1.00645870781682e+01 9.57722117048002e+00 + 267 1.00685316571224e+01 9.56668493985151e+00 + 268 1.00710357823615e+01 9.55556251047062e+00 + 269 1.00720144042107e+01 9.54520978473172e+00 + 270 1.00716144493745e+01 9.53703781183182e+00 + 271 1.00701992199135e+01 9.53227489206590e+00 + 272 1.00682808706064e+01 9.53173333554826e+00 + 273 1.00663988075209e+01 9.53554943194497e+00 + 274 1.00649733063520e+01 9.54299862049767e+00 + 275 1.00641836485840e+01 9.55262143610080e+00 + 276 1.00639178664285e+01 9.56271517955029e+00 + 277 1.00638153921535e+01 9.57192148747872e+00 + 278 1.00633853985923e+01 9.57957875475062e+00 + 279 1.00621626720543e+01 9.58572327394556e+00 + 280 1.00598570838615e+01 9.59085686511578e+00 + 281 1.00564566071967e+01 9.59567423393283e+00 + 282 1.00522576614697e+01 9.60085550637412e+00 + 283 1.00478091897332e+01 9.60690040068280e+00 + 284 1.00437767664032e+01 9.61396708331890e+00 + 285 1.00407546813490e+01 9.62178118810825e+00 + 286 1.00390773261870e+01 9.62975547860500e+00 + 287 1.00386906040191e+01 9.63733595704590e+00 + 288 1.00391292740982e+01 9.64435229335154e+00 + 289 1.00396077171765e+01 9.65114124926381e+00 + 290 1.00391967746350e+01 9.65843904962787e+00 + 291 1.00370409303829e+01 9.66713735495098e+00 + 292 1.00325613495850e+01 9.67798035621834e+00 + 293 1.00255913568518e+01 9.69130440474672e+00 + 294 1.00164044158125e+01 9.70689841022156e+00 + 295 1.00056261321876e+01 9.72399810930261e+00 + 296 9.99406221883501e+00 9.74140402524052e+00 + 297 9.98250803362175e+00 9.75776438941627e+00 + 298 9.97160202027972e+00 9.77203069297329e+00 + 299 9.96175637151037e+00 9.78379375044905e+00 + 300 9.95315918568411e+00 9.79318883680258e+00 diff --git a/examples/USER/colvars/peptide2.colvars.state b/examples/USER/colvars/peptide2.colvars.state index cfb7c49930..5272bb7c4a 100644 --- a/examples/USER/colvars/peptide2.colvars.state +++ b/examples/USER/colvars/peptide2.colvars.state @@ -1,17 +1,18 @@ configuration { step 100 dt 2.000000e+00 + version 2018-11-16 } colvar { name one - x 1.00387424212228e+01 + x 1.00387423506482e+01 } -harmonic { +restraint { configuration { + step 100 name h_pot - stage 4044288781530052640 } } diff --git a/examples/USER/colvars/peptide2.colvars.traj b/examples/USER/colvars/peptide2.colvars.traj index 2c4bf7ad54..0d8931bda7 100644 --- a/examples/USER/colvars/peptide2.colvars.traj +++ b/examples/USER/colvars/peptide2.colvars.traj @@ -1,102 +1,102 @@ -# step one - 0 1.23398428397332e+01 - 1 1.23379000531837e+01 - 2 1.22833752132682e+01 - 3 1.21783464524822e+01 - 4 1.20268109152646e+01 - 5 1.18342676552027e+01 - 6 1.16071240696111e+01 - 7 1.13522568477758e+01 - 8 1.10769760454451e+01 - 9 1.07892333501017e+01 - 10 1.04978607983300e+01 - 11 1.02148368912480e+01 - 12 9.95820967758655e+00 - 13 9.74528082635713e+00 - 14 9.59065550809125e+00 - 15 9.49025917553263e+00 - 16 9.43254360388750e+00 - 17 9.41011962734900e+00 - 18 9.41602364253240e+00 - 19 9.44413444723206e+00 - 20 9.49001191595699e+00 - 21 9.55036186844267e+00 - 22 9.62258413071055e+00 - 23 9.70460340526413e+00 - 24 9.79475248209609e+00 - 25 9.89135077720185e+00 - 26 9.99213105078110e+00 - 27 1.00938499722663e+01 - 28 1.01925349210626e+01 - 29 1.02845107805173e+01 - 30 1.03676652352347e+01 - 31 1.04416367894860e+01 - 32 1.05071334937552e+01 - 33 1.05650452299048e+01 - 34 1.06158824214188e+01 - 35 1.06595186275218e+01 - 36 1.06948928511102e+01 - 37 1.07202580715959e+01 - 38 1.07337399401028e+01 - 39 1.07331885445159e+01 - 40 1.07158932314825e+01 - 41 1.06789136129953e+01 - 42 1.06198862520319e+01 - 43 1.05380120055201e+01 - 44 1.04346603936480e+01 - 45 1.03132931131809e+01 - 46 1.01792839195940e+01 - 47 1.00398967921774e+01 - 48 9.90373826474332e+00 - 49 9.77934819842326e+00 - 50 9.67344128626180e+00 - 51 9.58957431460176e+00 - 52 9.52771755964755e+00 - 53 9.48463676001684e+00 - 54 9.45495927636316e+00 - 55 9.43277262066999e+00 - 56 9.41329687195946e+00 - 57 9.39418023785890e+00 - 58 9.37608079167942e+00 - 59 9.36244026161597e+00 - 60 9.35853356967195e+00 - 61 9.36993825765332e+00 - 62 9.40084295384763e+00 - 63 9.45286334548428e+00 - 64 9.52464492798022e+00 - 65 9.61230778865749e+00 - 66 9.71074173620872e+00 - 67 9.81506921139973e+00 - 68 9.92117599348263e+00 - 69 1.00244217575122e+01 - 70 1.01178260477346e+01 - 71 1.01986938379172e+01 - 72 1.02670956368544e+01 - 73 1.03213051063305e+01 - 74 1.03597191337854e+01 - 75 1.03817745676591e+01 - 76 1.03880610583944e+01 - 77 1.03809103738027e+01 - 78 1.03645558156884e+01 - 79 1.03441497701913e+01 - 80 1.03243653409000e+01 - 81 1.03082112818858e+01 - 82 1.02961296917318e+01 - 83 1.02862106580352e+01 - 84 1.02756069146933e+01 - 85 1.02618115908758e+01 - 86 1.02435132305408e+01 - 87 1.02212121470422e+01 - 88 1.01972799936680e+01 - 89 1.01743931780361e+01 - 90 1.01538342930689e+01 - 91 1.01363020288600e+01 - 92 1.01223080393853e+01 - 93 1.01118050646187e+01 - 94 1.01038513159042e+01 - 95 1.00967020139234e+01 - 96 1.00885782989097e+01 - 97 1.00784257293241e+01 - 98 1.00661428832570e+01 - 99 1.00524912515310e+01 - 100 1.00387424212228e+01 +# step one + 0 1.23398428397332e+01 + 1 1.23379000532662e+01 + 2 1.22833752135957e+01 + 3 1.21783464514507e+01 + 4 1.20268109095184e+01 + 5 1.18342676394048e+01 + 6 1.16071240372003e+01 + 7 1.13522567926249e+01 + 8 1.10769759646337e+01 + 9 1.07892332454600e+01 + 10 1.04978606745989e+01 + 11 1.02148367517604e+01 + 12 9.95820954052204e+00 + 13 9.74528077043305e+00 + 14 9.59065564952749e+00 + 15 9.49025959957862e+00 + 16 9.43254431868731e+00 + 17 9.41012058917623e+00 + 18 9.41602481112176e+00 + 19 9.44413580740584e+00 + 20 9.49001346044027e+00 + 21 9.55036359015270e+00 + 22 9.62258602486444e+00 + 23 9.70460545744668e+00 + 24 9.79475465622561e+00 + 25 9.89135302429916e+00 + 26 9.99213332770717e+00 + 27 1.00938522423366e+01 + 28 1.01925371414626e+01 + 29 1.02845129002944e+01 + 30 1.03676671987640e+01 + 31 1.04416385355998e+01 + 32 1.05071349561950e+01 + 33 1.05650463398331e+01 + 34 1.06158831174766e+01 + 35 1.06595188661313e+01 + 36 1.06948926085038e+01 + 37 1.07202573517647e+01 + 38 1.07337387802787e+01 + 39 1.07331870068021e+01 + 40 1.07158913924701e+01 + 41 1.06789115566470e+01 + 42 1.06198840652253e+01 + 43 1.05380097743725e+01 + 44 1.04346581978275e+01 + 45 1.03132910149185e+01 + 46 1.01792819503691e+01 + 47 1.00398949454818e+01 + 48 9.90373650268307e+00 + 49 9.77934647164350e+00 + 50 9.67343955381284e+00 + 51 9.58957255517495e+00 + 52 9.52771577288560e+00 + 53 9.48463495848957e+00 + 54 9.45495747488851e+00 + 55 9.43277083061229e+00 + 56 9.41329510571902e+00 + 57 9.39417852043035e+00 + 58 9.37607916767444e+00 + 59 9.36243879601093e+00 + 60 9.35853234890725e+00 + 61 9.36993739187210e+00 + 62 9.40084256925489e+00 + 63 9.45286356660258e+00 + 64 9.52464585631223e+00 + 65 9.61230948096192e+00 + 66 9.71074418990813e+00 + 67 9.81507236552599e+00 + 68 9.92117974657176e+00 + 69 1.00244259961919e+01 + 70 1.01178306268727e+01 + 71 1.01986985644537e+01 + 72 1.02671003889995e+01 + 73 1.03213098011429e+01 + 74 1.03597236984298e+01 + 75 1.03817789163109e+01 + 76 1.03880650963390e+01 + 77 1.03809140245635e+01 + 78 1.03645590344102e+01 + 79 1.03441525373194e+01 + 80 1.03243676495902e+01 + 81 1.03082131278348e+01 + 82 1.02961310659179e+01 + 83 1.02862115513553e+01 + 84 1.02756073299153e+01 + 85 1.02618115461408e+01 + 86 1.02435127550163e+01 + 87 1.02212112849545e+01 + 88 1.01972788307491e+01 + 89 1.01743918261207e+01 + 90 1.01538328424605e+01 + 91 1.01363005552771e+01 + 92 1.01223066231827e+01 + 93 1.01118037967830e+01 + 94 1.01038502876980e+01 + 95 1.00967012947728e+01 + 96 1.00885779123137e+01 + 97 1.00784256309007e+01 + 98 1.00661429612272e+01 + 99 1.00524913461711e+01 + 100 1.00387423506482e+01 From 20eca799b17c213475b927c9ddcb44b3cb275fd1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 05:50:39 -0500 Subject: [PATCH 13/18] update log files for USER-DIFFRACTION package --- .../USER/diffraction/{BulkNi.in => in.BulkNi} | 3 +- .../USER/diffraction/log.27Nov18.BulkNi.g++.1 | 72 +++++++++++++++++++ .../USER/diffraction/log.27Nov18.BulkNi.g++.4 | 72 +++++++++++++++++++ 3 files changed, 145 insertions(+), 2 deletions(-) rename examples/USER/diffraction/{BulkNi.in => in.BulkNi} (92%) create mode 100644 examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 create mode 100644 examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 diff --git a/examples/USER/diffraction/BulkNi.in b/examples/USER/diffraction/in.BulkNi similarity index 92% rename from examples/USER/diffraction/BulkNi.in rename to examples/USER/diffraction/in.BulkNi index 8315e57750..ab82986f50 100644 --- a/examples/USER/diffraction/BulkNi.in +++ b/examples/USER/diffraction/in.BulkNi @@ -1,5 +1,4 @@ variable A string bulkNi -log $A.log boundary p p p @@ -26,7 +25,7 @@ fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] & fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed -dump 1 all custom 1 $A.dump id x y z +#dump 1 all custom 1 $A.dump id x y z run 0 unfix 1 diff --git a/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 new file mode 100644 index 0000000000..d716f827e0 --- /dev/null +++ b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 @@ -0,0 +1,72 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable A string bulkNi + +boundary p p p + +units metal +timestep 0.001 + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.0037179 secs + +pair_style none +mass * 58.71 +atom_modify sort 0 0 + +compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo + +compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 0 0 0 c 0.025 0.025 0.025 dR_Ewald 0.01 echo manual + +fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd +fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd + +fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed +fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed + +#dump 1 all custom 1 $A.dump id x y z +run 0 +Per MPI rank memory allocation (min/avg/max) = 21.91 | 21.91 | 21.91 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 32000 atoms + +314.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 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 | | 9.537e-07 | | |100.00 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2461 ave 2461 max 2461 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +unfix 2 +uncompute XRD +uncompute SAED + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:03:30 diff --git a/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 new file mode 100644 index 0000000000..04761a1e06 --- /dev/null +++ b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 @@ -0,0 +1,72 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +variable A string bulkNi + +boundary p p p + +units metal +timestep 0.001 + +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + Time spent = 0.0010488 secs + +pair_style none +mass * 58.71 +atom_modify sort 0 0 + +compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo + +compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 0 0 0 c 0.025 0.025 0.025 dR_Ewald 0.01 echo manual + +fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd +fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd + +fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed +fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed + +#dump 1 all custom 1 $A.dump id x y z +run 0 +Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.84774e-06 on 4 procs for 0 steps with 32000 atoms + +162.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.848e-06 | | |100.00 + +Nlocal: 8000 ave 8000 max 8000 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1041 ave 1041 max 1041 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +unfix 2 +uncompute XRD +uncompute SAED + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:54 From f8da830c073a2f95d4b8d51abd3d9a2d65e0a630 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 05:51:02 -0500 Subject: [PATCH 14/18] fix new[]/delete mismatches and a memory leak in USER-DIFFRACTION package --- src/USER-DIFFRACTION/compute_saed.cpp | 2 +- src/USER-DIFFRACTION/compute_xrd.cpp | 2 +- src/USER-DIFFRACTION/fix_saed_vtk.cpp | 2 ++ 3 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp index 3d09955275..dcafe57ba8 100644 --- a/src/USER-DIFFRACTION/compute_saed.cpp +++ b/src/USER-DIFFRACTION/compute_saed.cpp @@ -281,7 +281,7 @@ ComputeSAED::~ComputeSAED() { memory->destroy(vector); memory->destroy(store_tmp); - delete ztype; + delete[] ztype; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp index 4d5cccdc50..d6b7549272 100644 --- a/src/USER-DIFFRACTION/compute_xrd.cpp +++ b/src/USER-DIFFRACTION/compute_xrd.cpp @@ -247,7 +247,7 @@ ComputeXRD::~ComputeXRD() { memory->destroy(array); memory->destroy(store_tmp); - delete ztype; + delete[] ztype; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp index 882c13bc3e..4d9af66818 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp +++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp @@ -287,6 +287,8 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) : FixSAEDVTK::~FixSAEDVTK() { delete [] extlist; + delete [] filename; + delete [] ids; memory->destroy(vector); memory->destroy(vector_total); if (fp && me == 0) fclose(fp); From e61b553bb3e372071ddfe09b6cd07f66a882678a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 05:54:02 -0500 Subject: [PATCH 15/18] update USER-MOFF log files --- ...n18.hkust1.g++.1 => log.27Nov18.hkust1.g++.1} | 10 ++++++---- ...n18.hkust1.g++.4 => log.27Nov18.hkust1.g++.4} | 14 ++++++++------ ..._long.g++.1 => log.27Nov18.hkust1_long.g++.1} | 16 +++++++++------- ..._long.g++.4 => log.27Nov18.hkust1_long.g++.4} | 16 +++++++++------- 4 files changed, 32 insertions(+), 24 deletions(-) rename examples/USER/mofff/{log.17Jan18.hkust1.g++.1 => log.27Nov18.hkust1.g++.1} (97%) rename examples/USER/mofff/{log.17Jan18.hkust1.g++.4 => log.27Nov18.hkust1.g++.4} (96%) rename examples/USER/mofff/{log.17Jan18.hkust1_long.g++.1 => log.27Nov18.hkust1_long.g++.1} (96%) rename examples/USER/mofff/{log.17Jan18.hkust1_long.g++.4 => log.27Nov18.hkust1_long.g++.4} (96%) diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 b/examples/USER/mofff/log.27Nov18.hkust1.g++.1 similarity index 97% rename from examples/USER/mofff/log.17Jan18.hkust1.g++.1 rename to examples/USER/mofff/log.27Nov18.hkust1.g++.1 index 13074b5054..49fb746116 100644 --- a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 +++ b/examples/USER/mofff/log.27Nov18.hkust1.g++.1 @@ -1,5 +1,7 @@ -LAMMPS (17 Jan 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task clear + using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full @@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -132,13 +134,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard -WARNING: Inconsistent image flags (../domain.cpp:786) +WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11833.81 343.7619 -11490.048 -5.8508834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 b/examples/USER/mofff/log.27Nov18.hkust1.g++.4 similarity index 96% rename from examples/USER/mofff/log.17Jan18.hkust1.g++.4 rename to examples/USER/mofff/log.27Nov18.hkust1.g++.4 index bba6ff5c2e..832bdfea94 100644 --- a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 +++ b/examples/USER/mofff/log.27Nov18.hkust1.g++.4 @@ -1,5 +1,7 @@ -LAMMPS (17 Jan 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task clear + using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full @@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -132,13 +134,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard -WARNING: Inconsistent image flags (../domain.cpp:786) +WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11833.81 343.7619 -11490.048 -5.8508834 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms +Loop time of 2.01464e-05 on 4 procs for 0 steps with 624 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +86.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -149,7 +151,7 @@ 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 | | 2.205e-06 | | |100.00 +Other | | 2.015e-05 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.1 similarity index 96% rename from examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 rename to examples/USER/mofff/log.27Nov18.hkust1_long.g++.1 index 8f5d33c067..d67c0a11c5 100644 --- a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 +++ b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.1 @@ -1,5 +1,7 @@ -LAMMPS (17 Jan 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task clear + using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full @@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.267593 estimated absolute RMS force accuracy = 0.000333665 estimated relative force accuracy = 1.00482e-06 @@ -140,13 +142,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard -WARNING: Inconsistent image flags (../domain.cpp:786) +WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16541.109 343.7619 -16197.347 -629.64956 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms +Loop time of 1.19209e-06 on 1 procs for 0 steps with 624 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -158,7 +160,7 @@ 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 | | 1.192e-06 | | |100.00 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.4 similarity index 96% rename from examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 rename to examples/USER/mofff/log.27Nov18.hkust1_long.g++.4 index 8201f7da00..235db2fcda 100644 --- a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 +++ b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.4 @@ -1,5 +1,7 @@ -LAMMPS (17 Jan 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task clear + using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full @@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.267593 estimated absolute RMS force accuracy = 0.000333665 estimated relative force accuracy = 1.00482e-06 @@ -140,13 +142,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard -WARNING: Inconsistent image flags (../domain.cpp:786) +WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16541.109 343.7619 -16197.347 -629.64956 -Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms +Loop time of 2.71797e-05 on 4 procs for 0 steps with 624 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +84.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -158,7 +160,7 @@ 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 | | 6.139e-06 | | |100.00 +Other | | 2.718e-05 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 4 0 0 0 0 0 0 0 0 0 From 0244841b27be674e602f7db858d5a7c75a43a0d9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 06:15:03 -0500 Subject: [PATCH 16/18] auto-request a review from @sjplimp when the LAMMPS version is updated --- .github/CODEOWNERS | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 7aab6bef92..7d1f1a417b 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -126,3 +126,6 @@ python/* @rbberger doc/utils/*/* @rbberger doc/Makefile @rbberger doc/README @rbberger + +# for releases +src/version.h @sjplimp From 998a5121433727765f7a42f2ddaf0fd573e43d5e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 10:19:34 -0500 Subject: [PATCH 17/18] update log files for USER-UEF --- .../npt_biaxial/log.22Sep17.npt_biaxial.g++.1 | 284 ----------------- .../npt_biaxial/log.22Sep17.npt_biaxial.g++.4 | 284 ----------------- .../npt_biaxial/log.27Nov18.npt_biaxial.g++.1 | 285 ++++++++++++++++++ .../npt_biaxial/log.27Nov18.npt_biaxial.g++.4 | 285 ++++++++++++++++++ .../log.22Sep17.npt_uniaxial.g++.1 | 281 ----------------- .../log.22Sep17.npt_uniaxial.g++.4 | 281 ----------------- .../log.27Nov18.nvt_uniaxial.g++.1 | 282 +++++++++++++++++ .../log.27Nov18.nvt_uniaxial.g++.4 | 282 +++++++++++++++++ 8 files changed, 1134 insertions(+), 1130 deletions(-) delete mode 100644 examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 delete mode 100644 examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 create mode 100644 examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 create mode 100644 examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 delete mode 100644 examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 delete mode 100644 examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 create mode 100644 examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 create mode 100644 examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 deleted file mode 100644 index e6d3b30cdb..0000000000 --- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 +++ /dev/null @@ -1,284 +0,0 @@ -LAMMPS (22 Sep 2017) -# biaxial NPT deformation of WCA fluid - -units lj -atom_style atomic - - -pair_style lj/cut 1.122562 -read_data data.wca - orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 500 atoms - reading velocities ... - 500 velocities -pair_coeff 1 1 1.0 1.0 -pair_modify shift yes - -neighbor 0.5 bin -neigh_modify delay 0 - -change_box all triclinic - triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) - -# these commads show the different methods that may be used to impose -# a constant stress through isotropic or anisotropic coupling -fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z -#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz - -fix 2 all momentum 100 linear 1 1 1 - -#dump 1 all atom 25 dump.lammpstrj - -#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs - -thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] - -thermo 50 -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.62256 - ghost atom cutoff = 1.62256 - binsize = 0.811281, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/newton/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes -Step c_1_press[1] c_1_press[2] c_1_press[3] - 0 6.3937851 7.0436438 6.4461087 - 50 7.9020345 7.303289 14.733929 - 100 8.3214325 8.385843 13.166247 - 150 5.7168419 5.6083988 9.7224198 - 200 3.8875348 4.0840705 7.9912973 - 250 4.2933724 4.2410519 7.7200953 - 300 4.5452314 4.2434949 8.6709832 - 350 5.446489 5.6166962 11.300536 - 400 6.0682558 5.7787878 12.106852 - 450 5.3884296 5.5066688 9.9100012 - 500 4.8046418 4.7115986 9.9769201 - 550 4.9043933 4.6240966 9.319336 - 600 4.6843238 4.9571246 9.5325487 - 650 5.1952989 5.195648 9.6187047 - 700 5.4163364 5.2938289 10.136655 - 750 5.6723178 5.0670261 11.415221 - 800 5.9379901 5.6402916 10.815209 - 850 5.0695389 5.3021432 10.742859 - 900 4.6498962 4.7111912 9.8453523 - 950 4.4811641 5.170132 9.421765 - 1000 4.7501483 4.2420772 9.3510803 - 1050 4.5973379 5.2046799 9.8632975 - 1100 4.7879562 4.9051316 9.8658626 - 1150 5.0528771 5.5048545 10.110913 - 1200 4.9926563 5.2482081 9.9610863 - 1250 4.8476232 4.8498859 9.5752989 - 1300 5.2932038 5.0594534 10.869545 - 1350 5.4720421 5.0830442 10.69386 - 1400 4.8175566 4.9863651 10.041898 - 1450 4.6307145 4.5615459 9.231299 - 1500 5.0296259 4.5433558 8.7180513 - 1550 4.8708444 5.1601014 10.256791 - 1600 5.5098593 5.316773 10.224386 - 1650 5.5055907 5.0516814 10.272037 - 1700 4.6965552 5.2436628 9.8272905 - 1750 5.0212307 4.740601 8.9738802 - 1800 4.7756351 5.199734 9.9929449 - 1850 4.7107092 5.177203 10.580427 - 1900 5.0935608 4.5286844 9.3036832 - 1950 4.8035855 4.894359 9.4423987 - 2000 4.5643937 4.7480477 9.4384251 - 2050 4.9314701 4.990414 10.151815 - 2100 5.9828824 5.8188026 12.262691 - 2150 5.5337303 5.4598468 10.136112 - 2200 4.892172 4.8699674 9.1629905 - 2250 4.5680591 4.5740533 9.5633545 - 2300 5.0023535 4.3948659 8.9645774 - 2350 5.2533056 4.9803884 10.255653 - 2400 5.3330196 5.3888322 10.021617 - 2450 5.2095527 4.8765336 10.135381 - 2500 5.221153 5.2974568 10.2493 - 2550 5.385331 5.0801192 10.490479 - 2600 5.3274988 5.0253548 10.147587 - 2650 4.718677 5.2710337 9.7549521 - 2700 4.5811521 4.6083971 8.1923164 - 2750 4.4743752 4.3319737 8.8690805 - 2800 5.0215013 5.2262961 9.8627954 - 2850 6.1005107 5.5994942 11.170661 - 2900 5.9673524 5.362124 10.401699 - 2950 5.5400849 5.7523993 10.292536 - 3000 4.9202636 5.1210431 10.125839 - 3050 4.5286487 5.3586164 9.8634322 - 3100 4.5719961 5.1615414 9.8027972 - 3150 5.4091919 4.8581943 9.96938 - 3200 5.522125 5.3564838 9.7638407 - 3250 4.9019062 5.2514758 9.2993079 - 3300 5.2375918 5.1439012 9.4313575 - 3350 4.750235 4.8692016 10.54193 - 3400 5.5793211 5.4184157 11.021389 - 3450 4.9022614 5.3166498 9.4629659 - 3500 4.6348617 4.4650979 9.0665548 - 3550 4.7922405 4.8961269 10.255446 - 3600 4.8914457 5.1158894 9.4736084 - 3650 5.062771 4.6725475 10.263484 - 3700 5.4842823 5.7793971 10.342915 - 3750 5.3136012 5.063065 10.398307 - 3800 4.9372149 4.9270414 9.5304748 - 3850 5.2144752 5.1716455 9.7575725 - 3900 5.0892665 5.1697057 9.918052 - 3950 5.1124507 5.354702 9.791366 - 4000 5.1255084 5.1143653 10.913101 - 4050 5.1891698 4.9913681 9.6871728 - 4100 4.7663368 4.2435014 8.3815668 - 4150 4.8060033 4.3415868 9.6553386 - 4200 4.8548303 4.8006768 9.5995801 - 4250 5.0976366 5.2683175 10.386444 - 4300 5.8921937 5.5134696 10.788143 - 4350 5.8323871 5.5255869 11.199128 - 4400 5.2464655 5.0005905 10.311055 - 4450 4.9264849 5.2499854 10.26702 - 4500 4.4431895 4.536981 8.7489096 - 4550 4.5180914 4.2080277 8.6525529 - 4600 5.1782188 5.1224059 10.683341 - 4650 5.4156233 4.8714464 10.473939 - 4700 5.3107669 5.224614 10.569391 - 4750 4.9538022 5.2509475 10.288918 - 4800 4.6976945 4.8107142 9.8299772 - 4850 5.1227936 5.0737571 10.440452 - 4900 4.7580514 4.6375995 9.1971008 - 4950 5.0647601 4.6470735 9.583131 - 5000 5.196231 5.7531491 10.409807 - 5050 5.6691323 5.7163652 12.335701 - 5100 5.3603738 5.4887106 10.961712 - 5150 4.455028 4.6494465 9.8096968 - 5200 4.7596912 4.4804896 9.3762885 - 5250 5.3144927 5.0113772 9.553101 - 5300 5.3445266 4.8262035 9.1220802 - 5350 5.1540657 5.5982676 10.765178 - 5400 5.1773418 5.2684381 10.452351 - 5450 4.8946859 5.3283747 9.8015564 - 5500 5.2009608 4.7183522 9.4558009 - 5550 5.4158589 5.5005458 10.539505 - 5600 4.7196831 5.4181991 9.6439249 - 5650 4.8333571 4.8601728 8.9350189 - 5700 5.4395698 4.9730096 10.669681 - 5750 5.2947443 5.6973259 10.020539 - 5800 5.4391993 5.5255143 10.264969 - 5850 4.9921388 5.2643827 10.217028 - 5900 5.0048643 4.7952641 8.9718929 - 5950 5.1843818 4.5987295 9.6858944 - 6000 5.0343993 4.946933 9.7436708 - 6050 4.6202714 5.3502658 10.752915 - 6100 5.6914422 5.3621964 10.281827 - 6150 5.1928763 5.9652686 10.923881 - 6200 5.0030409 5.2013891 10.056308 - 6250 4.9699876 5.2363753 9.9964211 - 6300 4.9129606 4.4558458 9.0419952 - 6350 4.6623958 4.4078264 8.528649 - 6400 4.9811441 5.1183207 10.261751 - 6450 5.3644017 5.5153937 10.401295 - 6500 5.6674981 5.7427566 11.928777 - 6550 5.1622364 5.3212928 10.067198 - 6600 4.5954278 5.1645397 10.16724 - 6650 4.9192712 5.0413326 9.95656 - 6700 4.6179845 4.5656214 9.3798952 - 6750 4.7287495 4.5071148 8.7890116 - 6800 4.8600442 4.8083512 10.245595 - 6850 5.0515531 5.1609272 10.553855 - 6900 5.1159742 5.1359869 10.594699 - 6950 4.8908884 5.0592418 9.5698704 - 7000 4.7654136 4.7530776 8.9439321 - 7050 4.779293 4.7534957 9.7244349 - 7100 5.2265831 5.6869073 10.32717 - 7150 5.4019177 5.15174 10.457567 - 7200 4.9817102 5.0596098 10.337574 - 7250 5.1836654 5.6065238 10.723108 - 7300 4.2916569 4.457143 8.5419099 - 7350 4.3906104 4.5439294 9.0805415 - 7400 4.998572 5.3386063 10.491418 - 7450 5.1109022 5.0506801 10.636116 - 7500 5.0248381 5.019932 10.217023 - 7550 5.0109265 5.1438717 9.9032426 - 7600 4.6628614 4.6204146 8.9459669 - 7650 4.8930717 5.0650009 10.049331 - 7700 4.9373454 5.6265835 10.210644 - 7750 5.5001067 5.3133253 10.667995 - 7800 5.0816102 5.0125753 10.591986 - 7850 4.9638046 5.1969015 9.9728333 - 7900 4.8438207 4.9217213 8.9978809 - 7950 4.7318805 4.6248537 8.6806596 - 8000 5.2808543 5.2892613 10.932535 - 8050 5.9609722 5.87087 10.47602 - 8100 5.2190231 5.6693244 11.244536 - 8150 5.3481127 5.2849903 10.222845 - 8200 4.7833053 4.7404657 9.2034474 - 8250 4.5461994 4.510467 10.294452 - 8300 4.6025175 4.8332817 8.7967546 - 8350 5.0389897 5.6642908 10.243402 - 8400 4.8414338 4.8925143 9.3653631 - 8450 5.5087429 4.7830361 10.831666 - 8500 5.2678146 5.1697789 9.9105782 - 8550 5.1211843 4.9097801 9.4165956 - 8600 5.8239149 5.0821022 10.803261 - 8650 5.3620154 5.5831747 11.16202 - 8700 5.1625813 4.8791404 10.537681 - 8750 4.5622461 5.0157549 10.013227 - 8800 4.4051517 5.0224553 9.6364273 - 8850 4.1711629 4.635617 8.5470244 - 8900 4.7049907 5.2458435 10.100728 - 8950 4.8568883 5.2360772 9.2306469 - 9000 5.0091899 5.2203574 10.718541 - 9050 5.1037824 4.9022451 10.24271 - 9100 5.0789015 4.9331454 9.173614 - 9150 5.3865455 5.3427553 11.40199 - 9200 5.5089482 5.9423232 10.976063 - 9250 5.1353552 5.0650262 10.040607 - 9300 4.6761948 4.9155175 9.6413722 - 9350 4.4780834 4.3934708 8.7049819 - 9400 4.2561799 4.7906324 9.046134 - 9450 5.6162819 5.2881846 9.9040868 - 9500 5.7554547 5.6111262 10.23849 - 9550 5.4230462 5.5656045 10.908006 - 9600 5.5045685 4.9818892 9.8929535 - 9650 5.0541481 5.0183351 9.5226021 - 9700 4.9712829 5.2395398 9.9996693 - 9750 5.0960017 5.4419775 10.914719 - 9800 5.0790688 5.6378474 10.00789 - 9850 4.9661747 5.114502 9.4585052 - 9900 5.0133498 4.7456254 9.4572653 - 9950 5.3318846 4.6643122 10.096292 - 10000 5.2227687 4.8924305 9.5894615 -Loop time of 4.78247 on 1 procs for 10000 steps with 500 atoms - -Performance: 903298.340 tau/day, 2090.968 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 | 0.73894 | 0.73894 | 0.73894 | 0.0 | 15.45 -Neigh | 2.9092 | 2.9092 | 2.9092 | 0.0 | 60.83 -Comm | 0.32306 | 0.32306 | 0.32306 | 0.0 | 6.76 -Output | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.07 -Modify | 0.6959 | 0.6959 | 0.6959 | 0.0 | 14.55 -Other | | 0.112 | | | 2.34 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 905 ave 905 max 905 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3340 ave 3340 max 3340 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3340 -Ave neighs/atom = 6.68 -Neighbor list builds = 4580 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 deleted file mode 100644 index 9be4413a96..0000000000 --- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 +++ /dev/null @@ -1,284 +0,0 @@ -LAMMPS (22 Sep 2017) -# biaxial NPT deformation of WCA fluid - -units lj -atom_style atomic - - -pair_style lj/cut 1.122562 -read_data data.wca - orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 500 atoms - reading velocities ... - 500 velocities -pair_coeff 1 1 1.0 1.0 -pair_modify shift yes - -neighbor 0.5 bin -neigh_modify delay 0 - -change_box all triclinic - triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) - -# these commads show the different methods that may be used to impose -# a constant stress through isotropic or anisotropic coupling -fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z -#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz - -fix 2 all momentum 100 linear 1 1 1 - -#dump 1 all atom 25 dump.lammpstrj - -#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs - -thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] - -thermo 50 -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.62256 - ghost atom cutoff = 1.62256 - binsize = 0.811281, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/newton/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes -Step c_1_press[1] c_1_press[2] c_1_press[3] - 0 6.3937851 7.0436438 6.4461087 - 50 7.9020345 7.303289 14.733929 - 100 8.3214325 8.385843 13.166247 - 150 5.7168419 5.6083988 9.7224198 - 200 3.8875348 4.0840705 7.9912973 - 250 4.2933724 4.2410519 7.7200953 - 300 4.5452314 4.2434949 8.6709832 - 350 5.446489 5.6166962 11.300536 - 400 6.0682558 5.7787878 12.106852 - 450 5.3884296 5.5066688 9.9100012 - 500 4.8046418 4.7115986 9.9769201 - 550 4.9043933 4.6240966 9.319336 - 600 4.6843238 4.9571246 9.5325487 - 650 5.1952989 5.195648 9.6187047 - 700 5.4163364 5.2938289 10.136655 - 750 5.6723178 5.0670261 11.415221 - 800 5.9379901 5.6402916 10.815209 - 850 5.0695389 5.3021432 10.742859 - 900 4.6498961 4.7111912 9.8453524 - 950 4.4811637 5.1701321 9.4217645 - 1000 4.750149 4.2420768 9.3510788 - 1050 4.5973376 5.2046787 9.8633025 - 1100 4.7879517 4.9051339 9.8658578 - 1150 5.0528775 5.5048671 10.110905 - 1200 4.9926841 5.2482049 9.9610519 - 1250 4.8475836 4.8499116 9.5753651 - 1300 5.2930219 5.0593566 10.869335 - 1350 5.4722342 5.0830411 10.693439 - 1400 4.8165803 4.9851498 10.04213 - 1450 4.6276458 4.5642988 9.2306141 - 1500 5.0196773 4.5470773 8.7204145 - 1550 4.878246 5.1583406 10.263895 - 1600 5.4921049 5.3126759 10.274755 - 1650 5.4363266 5.1708866 9.9880665 - 1700 4.9186005 5.2841155 9.5911223 - 1750 4.9105668 4.7112031 8.9221295 - 1800 4.9833291 4.886821 9.6573393 - 1850 5.0729703 4.8331712 10.094971 - 1900 5.7220173 5.9330299 10.580261 - 1950 5.3176022 5.7140521 11.11604 - 2000 5.3247727 5.5172893 10.622834 - 2050 5.2055235 4.8768078 9.9819356 - 2100 4.4604981 4.1427844 7.8106592 - 2150 4.4406592 4.8264893 9.6662695 - 2200 5.2350836 5.1039145 10.36006 - 2250 5.3777857 5.3274609 11.357157 - 2300 5.4888334 5.9555482 10.76346 - 2350 4.6122564 4.7356468 9.0833059 - 2400 4.6670237 4.4895588 9.0619648 - 2450 4.2201177 4.2558397 9.4898835 - 2500 5.452448 5.4336384 10.50224 - 2550 5.012581 5.316158 10.324517 - 2600 5.0880279 5.1264772 10.085103 - 2650 4.8885834 5.2368982 9.6002032 - 2700 5.1549266 5.3419678 11.335447 - 2750 5.497105 5.3643445 9.9990393 - 2800 4.8826744 4.9875712 10.125435 - 2850 4.8617121 5.1282348 9.5629401 - 2900 4.7883446 4.6187804 9.0562496 - 2950 4.7656266 5.1293592 10.693811 - 3000 5.2676745 5.110172 9.3512146 - 3050 4.5749222 4.8413907 10.311305 - 3100 5.0794819 5.265009 9.1598496 - 3150 5.2078869 5.1879882 10.412548 - 3200 5.0187616 4.6226213 9.7266174 - 3250 5.1541897 4.5157063 9.8355764 - 3300 5.0721396 5.3545282 10.174356 - 3350 5.3984495 5.3222207 10.008886 - 3400 5.1263226 5.1189192 10.361534 - 3450 5.1251845 4.8312752 9.6546597 - 3500 5.1133696 5.2646289 10.320765 - 3550 4.9884235 5.3861707 9.1944042 - 3600 5.196909 5.203186 10.085965 - 3650 5.4717592 5.2205442 10.251283 - 3700 5.4429771 5.3027898 11.385714 - 3750 5.5688484 5.5980199 10.558193 - 3800 4.5239453 4.7021545 8.952588 - 3850 4.6438079 4.6409958 9.3890154 - 3900 5.1108473 4.8787691 10.665694 - 3950 5.6398426 5.4386578 10.668189 - 4000 5.063697 4.9663173 10.513266 - 4050 4.8770847 4.4603573 9.8101845 - 4100 4.3950768 4.3579384 8.3402845 - 4150 4.3355402 5.0429352 10.323111 - 4200 4.7688478 5.051487 9.0632339 - 4250 4.9879366 5.3367146 10.409554 - 4300 5.4578199 5.4889206 10.418789 - 4350 5.6598068 5.4538572 10.842349 - 4400 5.3705312 5.3796871 10.430547 - 4450 4.663804 5.058851 9.2705923 - 4500 4.3439039 4.3523422 8.1747925 - 4550 4.5414802 4.3750772 9.2702452 - 4600 4.9216199 5.2897069 10.747727 - 4650 5.5154852 5.9628437 10.5168 - 4700 5.45199 5.382787 10.654544 - 4750 4.7525419 5.4701385 9.3189378 - 4800 5.3696365 4.6134207 9.4455676 - 4850 5.2444123 5.035993 9.4148435 - 4900 5.6006507 4.8536828 10.283579 - 4950 5.155711 4.978634 10.58973 - 5000 5.0854607 4.9853307 9.2414296 - 5050 5.1098462 4.7349164 9.8739001 - 5100 5.1989395 5.0217416 9.8780949 - 5150 5.612116 5.2165007 10.338464 - 5200 5.0571356 5.3109846 10.685262 - 5250 5.4832657 5.0371665 8.9420853 - 5300 4.5312549 4.9629392 8.2478064 - 5350 5.1617038 5.0533699 10.452218 - 5400 5.7873394 5.6776926 11.926526 - 5450 5.7002516 5.243239 10.940265 - 5500 4.7896799 4.898544 10.163856 - 5550 4.9155627 4.9567495 9.4445476 - 5600 4.2447343 4.5045912 8.7732992 - 5650 5.070197 4.7343938 9.9908239 - 5700 4.9609446 5.0901934 10.812786 - 5750 5.4001631 5.5552888 10.085896 - 5800 5.4209837 4.7153245 9.6865245 - 5850 4.9801041 5.180338 9.8930439 - 5900 5.3423595 5.2341361 10.294159 - 5950 5.683047 5.6830131 10.24313 - 6000 5.0618789 5.4533644 10.713412 - 6050 5.4034888 4.6341621 10.031976 - 6100 5.1934299 4.7525347 9.1287151 - 6150 5.0092398 4.806931 10.024305 - 6200 5.3046516 5.3083532 9.6396223 - 6250 5.2824046 4.7957557 10.305279 - 6300 5.3007029 5.0071874 11.175322 - 6350 5.1128883 4.990408 9.3439118 - 6400 5.0543602 4.9971378 9.8259954 - 6450 4.8843692 4.9116343 10.08132 - 6500 4.5966453 4.8042861 9.160272 - 6550 4.8510961 4.7096646 9.8009968 - 6600 5.658307 5.2330511 10.739519 - 6650 5.2374409 5.3241249 10.291779 - 6700 4.9006975 5.0036186 9.9872029 - 6750 5.2209104 5.1826025 9.5671875 - 6800 4.5238727 4.3070529 8.6072303 - 6850 4.2617247 4.7551571 9.7302077 - 6900 5.6499354 4.8714257 10.723511 - 6950 5.6881769 5.1800721 10.18134 - 7000 5.588834 5.0104896 10.304105 - 7050 4.9404045 4.8589121 9.7096741 - 7100 5.2208179 4.9339808 9.7737491 - 7150 5.4507842 5.046485 10.734783 - 7200 4.9737171 5.5760486 9.1627431 - 7250 4.5967409 4.750471 9.315832 - 7300 5.5147308 5.3202861 10.542679 - 7350 5.7730418 5.5363574 10.384376 - 7400 4.9879586 5.2837443 9.4485798 - 7450 5.1862431 4.8357842 10.017598 - 7500 5.4528245 5.1864957 10.941774 - 7550 5.4202434 5.1089468 10.128264 - 7600 4.8063537 4.8723653 9.0364984 - 7650 4.3144701 4.6148377 9.4939315 - 7700 4.9033831 5.5327473 9.9054613 - 7750 5.0693093 5.0768222 10.473081 - 7800 5.0591805 5.6009473 10.006225 - 7850 5.15269 5.468248 10.404619 - 7900 5.1971759 5.0615117 9.9614488 - 7950 4.9771238 4.886213 9.4730722 - 8000 4.7731123 5.1111433 9.9550597 - 8050 5.1655183 5.4432364 9.6649669 - 8100 5.4597006 5.4026039 11.631184 - 8150 5.3229643 5.4394219 9.9830611 - 8200 4.5420712 4.9359646 9.0121988 - 8250 4.5455108 4.3883996 10.304568 - 8300 5.219721 5.1571958 10.305462 - 8350 4.7291561 4.7391636 9.0768372 - 8400 5.3262934 5.8221591 11.065466 - 8450 4.7583026 5.2282086 10.291955 - 8500 4.9174536 4.5701979 10.140444 - 8550 4.459922 4.8293188 9.4438719 - 8600 4.7962584 4.5811071 9.5158666 - 8650 4.6097275 4.431952 9.4350505 - 8700 5.166554 5.2000584 11.162202 - 8750 5.2353596 5.1668944 10.829751 - 8800 5.3150111 4.9983333 9.8402224 - 8850 4.9571197 4.9196589 9.4880549 - 8900 4.902223 4.7539187 10.002425 - 8950 4.9531983 5.0517321 9.7838444 - 9000 5.4003802 4.9900303 10.550808 - 9050 4.9254643 5.0678701 10.24321 - 9100 4.9902263 4.9056928 9.0326566 - 9150 5.1003677 5.1555374 10.049056 - 9200 5.2358131 5.5834504 10.354698 - 9250 5.5781649 5.1188429 10.361369 - 9300 5.2100192 5.0737267 10.074694 - 9350 5.1462976 4.8010759 9.0279769 - 9400 5.0177693 5.4890092 10.03612 - 9450 5.2507957 5.541141 10.639854 - 9500 5.836784 4.9498236 10.288015 - 9550 5.4698183 5.8761209 10.979924 - 9600 5.0534023 5.0043428 10.436057 - 9650 4.3619773 4.5413125 9.047513 - 9700 4.3777508 4.7902251 8.9501908 - 9750 4.6851974 4.3152085 8.825764 - 9800 5.7312665 4.850913 10.247637 - 9850 6.2290614 5.5480801 10.934907 - 9900 6.0316892 6.1098926 11.562223 - 9950 5.6370814 5.3933342 11.148805 - 10000 4.6429923 5.0853156 9.4267693 -Loop time of 3.06414 on 4 procs for 10000 steps with 500 atoms - -Performance: 1409858.531 tau/day, 3263.561 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.27954 | 0.30916 | 0.3866 | 8.1 | 10.09 -Neigh | 1.0657 | 1.129 | 1.2853 | 8.5 | 36.85 -Comm | 0.56334 | 0.80526 | 0.89816 | 15.6 | 26.28 -Output | 0.0032749 | 0.0041527 | 0.006541 | 2.1 | 0.14 -Modify | 0.6522 | 0.67016 | 0.69843 | 2.1 | 21.87 -Other | | 0.1464 | | | 4.78 - -Nlocal: 125 ave 130 max 122 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 459.75 ave 470 max 448 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 837 ave 867 max 811 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 3348 -Ave neighs/atom = 6.696 -Neighbor list builds = 4589 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 new file mode 100644 index 0000000000..640a28f9b5 --- /dev/null +++ b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 @@ -0,0 +1,285 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# biaxial NPT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +# these commads show the different methods that may be used to impose +# a constant stress through isotropic or anisotropic coupling +fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z +#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 7.9021894 7.3034499 14.734246 + 100 8.3198606 8.3842654 13.16397 + 150 5.7076656 5.5982431 9.7076087 + 200 3.8796305 4.0770762 7.9770769 + 250 4.2919032 4.238322 7.7197548 + 300 4.5471904 4.2439152 8.6784073 + 350 5.4499339 5.6138035 11.342244 + 400 6.0971324 5.7822211 12.109875 + 450 5.3647873 5.5491216 10.23872 + 500 4.7330582 4.9093422 9.5012486 + 550 4.7299281 4.8129828 8.9138674 + 600 5.0292698 5.1135021 10.070768 + 650 5.1900397 5.5845625 11.350623 + 700 5.1727128 5.2582562 10.567787 + 750 4.9027287 5.191078 10.36931 + 800 4.388688 4.9604327 10.059407 + 850 4.5645376 5.0369956 9.0534539 + 900 4.5706965 4.6288161 9.4845585 + 950 4.7846561 4.9221506 9.3307162 + 1000 5.2833925 5.0190193 9.8590467 + 1050 5.1489396 5.2489756 10.687019 + 1100 5.7646259 5.602148 11.94447 + 1150 4.9866799 5.6939822 10.344135 + 1200 4.5833981 4.5773728 9.4777252 + 1250 4.7783135 4.9004848 9.2356004 + 1300 4.2398409 4.615078 8.7232141 + 1350 5.0506617 5.1063295 8.9250218 + 1400 5.7596032 5.6925832 11.16017 + 1450 5.7463278 5.8799898 11.91113 + 1500 5.4673173 5.8848951 11.6597 + 1550 5.0514131 5.1189654 10.546707 + 1600 4.9176147 4.1974593 8.7559871 + 1650 4.7931674 4.0362562 9.2200844 + 1700 4.7777009 4.60455 9.3914386 + 1750 4.9917958 4.7710286 10.165995 + 1800 5.2878704 5.5858079 11.379962 + 1850 5.4762341 5.3559539 10.721841 + 1900 4.6136909 4.5841745 9.7970945 + 1950 4.6842216 4.6974096 9.4870028 + 2000 5.184473 4.9322483 9.8842281 + 2050 4.5704007 4.8389652 9.6076323 + 2100 4.731755 5.1286396 9.6765813 + 2150 4.9627984 5.2100464 10.411354 + 2200 5.5505018 5.2407864 10.814884 + 2250 5.1845435 5.3669868 10.41897 + 2300 4.7670519 5.0308883 9.2387629 + 2350 4.9576226 4.8044307 10.012093 + 2400 4.8229281 5.4438547 10.382479 + 2450 5.248646 5.0912182 9.6595448 + 2500 4.5705024 5.2219593 9.7339159 + 2550 4.8641037 4.8403069 10.837472 + 2600 4.992522 4.9890222 10.285939 + 2650 5.0975741 4.8716384 9.1436874 + 2700 5.0915762 4.8597862 10.084163 + 2750 5.2367693 5.3621151 9.0409101 + 2800 5.622419 5.0745161 10.864692 + 2850 5.4124822 5.1270063 10.529586 + 2900 4.9512714 4.9771705 10.399134 + 2950 4.9086056 5.0481759 10.175282 + 3000 4.7222615 4.9375912 9.9580179 + 3050 4.5538609 4.3906993 8.8014332 + 3100 4.5597935 4.8460914 9.0447372 + 3150 4.5797444 4.9881963 8.9865982 + 3200 5.344343 5.9378413 10.300797 + 3250 5.7394225 5.729666 10.393771 + 3300 5.7241388 5.6422002 11.420378 + 3350 5.7371735 5.5517544 10.421863 + 3400 4.7912531 5.1087978 10.044837 + 3450 4.7552647 5.1176239 9.4485297 + 3500 4.6004309 4.3453595 8.9125932 + 3550 4.9184353 5.1436174 9.7470471 + 3600 5.1448379 5.4587206 10.165912 + 3650 5.6421488 4.7860491 10.10303 + 3700 5.3222064 4.9006491 9.5460889 + 3750 5.092313 5.2169901 9.9356306 + 3800 4.9801751 5.5561465 10.128499 + 3850 5.3094304 5.3782291 10.264236 + 3900 5.3126758 5.188821 11.351077 + 3950 4.8915881 5.1644345 10.288019 + 4000 4.5416371 4.6946129 9.3622014 + 4050 4.5022234 4.4690638 10.012634 + 4100 4.4299746 4.7336989 9.3569727 + 4150 4.7581629 4.8536378 9.0409304 + 4200 4.9710073 5.1630615 10.407298 + 4250 5.6374144 5.4881368 10.247062 + 4300 5.1408355 5.2940493 10.43495 + 4350 5.3459236 6.1022236 11.70019 + 4400 4.969296 5.3035229 9.0524362 + 4450 4.6229598 4.8806514 8.8791459 + 4500 4.9518994 4.9395758 9.7992747 + 4550 4.7885188 5.4827408 10.569473 + 4600 5.1209124 5.1413191 9.96529 + 4650 4.642043 4.6618949 10.76236 + 4700 5.1144846 5.499524 9.8381957 + 4750 4.8799532 5.3405099 10.623812 + 4800 4.6075583 4.9659041 9.7525443 + 4850 4.5846434 4.5795043 8.9731754 + 4900 4.9225237 4.7748458 9.9316644 + 4950 4.9244884 5.2020183 10.120389 + 5000 5.6517752 5.2456778 10.778682 + 5050 5.690954 5.93441 11.019793 + 5100 5.414263 4.9849471 10.286106 + 5150 4.6403857 4.6021283 8.6873358 + 5200 4.4356878 4.8433705 9.0391816 + 5250 4.9737985 4.587079 9.9192911 + 5300 5.8002123 5.311289 10.44249 + 5350 5.307608 5.2150013 10.758409 + 5400 5.5956239 5.7062478 10.239561 + 5450 4.9762354 4.8541637 9.5752211 + 5500 4.4187604 4.8494725 9.4936376 + 5550 4.8266999 4.8436252 9.8148366 + 5600 5.0972098 5.3722443 9.5084475 + 5650 5.6753757 5.5321731 11.580265 + 5700 5.4238765 5.7052353 10.573799 + 5750 4.971213 4.7631056 10.309824 + 5800 4.5834127 4.6186465 8.6771163 + 5850 4.5848316 4.6314011 9.304245 + 5900 4.9686648 4.9363314 9.20327 + 5950 5.5225484 5.4699081 9.8202357 + 6000 5.1154967 5.4159103 11.365369 + 6050 6.2280757 5.9528656 10.896266 + 6100 4.9952626 4.8579703 9.9255705 + 6150 4.9072665 4.9180355 9.3070012 + 6200 4.9980254 4.6451563 9.6882833 + 6250 4.9274701 4.843916 9.248074 + 6300 4.7151735 4.8269527 10.215966 + 6350 5.3385638 4.9034159 10.242033 + 6400 5.1869704 5.1267673 9.3800463 + 6450 5.1033726 4.7937297 9.8448947 + 6500 5.5449526 5.2691074 10.689638 + 6550 5.2074561 5.060495 9.6009695 + 6600 5.0396844 5.1516197 9.8904407 + 6650 5.1593731 5.4506319 10.462558 + 6700 4.5221329 4.5495865 8.9180743 + 6750 4.5110386 4.5741907 9.3171993 + 6800 4.7533826 4.876553 9.7084497 + 6850 5.0605867 4.973688 9.662081 + 6900 5.2087631 5.1959274 10.13267 + 6950 5.6362175 5.6963964 11.29584 + 7000 5.576673 5.9467144 11.050861 + 7050 5.0264206 5.2946524 9.6572419 + 7100 4.3402188 4.5108706 10.089382 + 7150 4.3936062 4.7647229 10.059301 + 7200 4.4855959 4.8454956 8.7993639 + 7250 4.6376839 4.510911 9.34682 + 7300 5.1789012 5.5962982 9.8488588 + 7350 5.1642017 5.7861968 11.256613 + 7400 5.579834 5.4968053 10.458099 + 7450 5.149371 5.1220487 10.334194 + 7500 4.8048448 5.3089412 9.5345436 + 7550 4.2194278 4.6923534 8.8959444 + 7600 4.6725406 5.0908615 10.476709 + 7650 5.4411341 6.0356547 9.8581093 + 7700 5.4495963 4.9208089 10.165184 + 7750 5.0399074 5.1009352 9.9838045 + 7800 5.5620123 5.44628 11.417925 + 7850 4.9256715 4.8516742 9.6209317 + 7900 4.5979669 4.4223413 9.3118322 + 7950 4.7917041 4.1972832 9.5471092 + 8000 5.1301858 4.9674852 10.424156 + 8050 5.748976 5.406546 10.373017 + 8100 5.3810447 5.4890332 10.586819 + 8150 4.9586471 5.4037102 9.9944559 + 8200 4.8044905 4.9263889 9.8245965 + 8250 5.1890626 4.8840094 9.7558687 + 8300 5.1432598 4.9320019 9.5772204 + 8350 5.4751159 5.4465332 10.829543 + 8400 5.2404265 5.8728396 10.05644 + 8450 4.4832074 4.4327489 8.9569293 + 8500 4.7544224 4.8037462 9.8855364 + 8550 5.4523169 5.2905182 9.1832957 + 8600 5.263837 5.5303415 10.025825 + 8650 5.9855618 5.8626459 10.979494 + 8700 5.5999724 6.0400058 10.170144 + 8750 4.9578968 5.5337422 10.757767 + 8800 4.9516411 5.0981136 10.107278 + 8850 5.3097468 4.8852969 9.7556365 + 8900 4.9022802 4.5332799 9.9128314 + 8950 4.5798287 4.9654454 9.3983545 + 9000 4.6863328 4.6733925 9.2061315 + 9050 5.3305895 5.1208488 10.303653 + 9100 5.2508029 4.9931355 10.111519 + 9150 5.8456247 5.4272407 11.050285 + 9200 5.5908453 4.9848894 10.085967 + 9250 5.1045049 5.2151002 9.4749781 + 9300 5.0960954 5.135387 10.252554 + 9350 5.2143619 5.011559 10.041876 + 9400 5.0022922 4.999297 9.9435905 + 9450 4.5307558 4.8357118 9.2329515 + 9500 5.2777602 4.9195148 9.6776364 + 9550 5.4997839 5.5573251 10.338272 + 9600 5.4457202 5.0366677 10.150373 + 9650 4.8065991 4.8888395 9.4042123 + 9700 4.6046806 4.9965077 10.156526 + 9750 5.3833033 5.329118 10.51264 + 9800 5.1963178 4.9792777 10.438061 + 9850 5.3142717 5.2298222 10.296422 + 9900 4.918227 5.1840342 9.0013389 + 9950 4.5248956 4.7735581 8.9338178 + 10000 5.3267032 4.9182263 10.19245 +Loop time of 3.73058 on 1 procs for 10000 steps with 500 atoms + +Performance: 1157997.888 tau/day, 2680.551 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.52144 | 0.52144 | 0.52144 | 0.0 | 13.98 +Neigh | 2.2369 | 2.2369 | 2.2369 | 0.0 | 59.96 +Comm | 0.24337 | 0.24337 | 0.24337 | 0.0 | 6.52 +Output | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.04 +Modify | 0.64512 | 0.64512 | 0.64512 | 0.0 | 17.29 +Other | | 0.0822 | | | 2.20 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 912 ave 912 max 912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3370 ave 3370 max 3370 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3370 +Ave neighs/atom = 6.74 +Neighbor list builds = 4581 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 new file mode 100644 index 0000000000..65919b8955 --- /dev/null +++ b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 @@ -0,0 +1,285 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# biaxial NPT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +# these commads show the different methods that may be used to impose +# a constant stress through isotropic or anisotropic coupling +fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z +#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 7.9021894 7.3034499 14.734246 + 100 8.3198606 8.3842654 13.16397 + 150 5.7076656 5.5982431 9.7076087 + 200 3.8796305 4.0770762 7.9770769 + 250 4.2919032 4.238322 7.7197548 + 300 4.5471904 4.2439152 8.6784073 + 350 5.4499339 5.6138035 11.342244 + 400 6.0971324 5.7822211 12.109875 + 450 5.3647873 5.5491216 10.23872 + 500 4.7330582 4.9093422 9.5012486 + 550 4.7299281 4.8129828 8.9138674 + 600 5.0292698 5.1135021 10.070768 + 650 5.1900397 5.5845625 11.350623 + 700 5.1727128 5.2582562 10.567787 + 750 4.9027287 5.191078 10.36931 + 800 4.388688 4.9604327 10.059407 + 850 4.5645375 5.0369956 9.053454 + 900 4.5706968 4.6288162 9.4845589 + 950 4.7846558 4.9221509 9.3307157 + 1000 5.2833916 5.0190189 9.8590443 + 1050 5.1489424 5.2489801 10.687018 + 1100 5.7646249 5.6021408 11.944487 + 1150 4.9866349 5.6939763 10.344098 + 1200 4.5834696 4.5773711 9.4777656 + 1250 4.7782628 4.9003931 9.2354794 + 1300 4.2398086 4.6156458 8.7235594 + 1350 5.0516664 5.106151 8.925344 + 1400 5.7599281 5.693153 11.161569 + 1450 5.74929 5.8792255 11.905985 + 1500 5.4770201 5.8663899 11.634664 + 1550 5.0842872 5.0979505 10.526591 + 1600 4.8431505 4.2339226 8.7429902 + 1650 4.733907 4.1990477 9.0573593 + 1700 5.2670297 4.8937733 9.5161206 + 1750 5.0933882 5.0840957 10.003455 + 1800 5.0762036 5.3282866 10.370587 + 1850 5.5253602 5.8193463 11.162205 + 1900 4.9830867 5.1984155 9.9505494 + 1950 5.0833879 5.0020521 9.4919371 + 2000 5.1066344 5.1579719 9.8668875 + 2050 5.3988406 5.5046098 10.419135 + 2100 5.2433191 5.1605828 10.335759 + 2150 4.9353676 4.3373911 9.6748317 + 2200 4.5278686 4.7876115 10.186293 + 2250 5.3058781 5.1020131 10.807037 + 2300 5.3049465 5.4198068 9.4589098 + 2350 4.9691623 4.6449463 9.6883654 + 2400 5.0591959 4.6871509 10.501085 + 2450 5.6485626 5.7934938 10.40336 + 2500 4.8529542 4.8645589 9.7522638 + 2550 4.6185478 4.6833643 9.9536174 + 2600 5.3007332 5.5198106 9.9052474 + 2650 5.0990987 5.1565356 10.46545 + 2700 4.7312547 4.9440008 9.8533728 + 2750 5.1788563 5.2765759 10.151495 + 2800 4.9110276 4.7663836 9.1840513 + 2850 5.2237628 5.1726783 11.249313 + 2900 5.2809505 5.5441058 10.201093 + 2950 5.3076988 5.6051526 10.514995 + 3000 5.1184905 5.5419286 10.601518 + 3050 4.6911631 5.3808828 10.457661 + 3100 4.8607911 4.9603546 9.4301575 + 3150 4.5154241 4.2391572 8.793511 + 3200 4.9225855 4.8553117 10.097738 + 3250 5.2806657 5.0883118 10.019105 + 3300 5.6211399 5.4189754 10.031345 + 3350 5.3272587 5.3012125 10.511112 + 3400 5.1537795 5.2751757 10.586364 + 3450 4.9755489 4.7379757 9.5319067 + 3500 4.639772 4.2724622 8.6134078 + 3550 4.429646 4.4744424 9.6934076 + 3600 4.7884194 5.0029165 10.298349 + 3650 5.187187 5.3525308 10.776252 + 3700 5.4484919 5.252409 10.249911 + 3750 5.4023844 5.4702812 10.510152 + 3800 5.5390275 5.5558904 11.637892 + 3850 5.0607613 4.7094507 10.655553 + 3900 4.7039017 4.6735214 9.2616315 + 3950 4.4841881 4.177444 8.2781294 + 4000 4.4476096 4.644048 9.2288327 + 4050 5.3377013 5.4161214 10.327745 + 4100 5.5088439 5.472021 10.160241 + 4150 5.2563495 5.7227923 10.944344 + 4200 5.7697457 5.9285173 11.01361 + 4250 5.5588517 5.6191129 10.10097 + 4300 4.7979693 5.160914 8.9640624 + 4350 4.5787515 4.921702 9.3202685 + 4400 4.7553573 4.6660054 9.1421637 + 4450 5.1209721 5.6522 10.972614 + 4500 5.4707365 5.73796 11.766141 + 4550 5.3811545 5.1951701 10.080047 + 4600 4.6186413 4.6707428 10.171706 + 4650 4.5253667 4.2958906 8.357902 + 4700 4.7727574 5.0615193 9.9593597 + 4750 5.1177598 4.818905 10.331896 + 4800 5.7793785 5.4309352 10.528804 + 4850 5.2737538 5.3926071 10.911118 + 4900 4.9248662 5.1161409 9.9553052 + 4950 4.5438154 4.5542986 9.7231827 + 5000 4.5792931 5.037416 9.4471877 + 5050 5.4657934 4.6463368 10.525459 + 5100 5.1929248 5.3150781 10.600995 + 5150 5.2424553 5.6037815 11.400125 + 5200 5.3554776 5.1462851 10.312698 + 5250 4.5621722 4.6536715 8.9629186 + 5300 4.3302701 4.0032142 8.2178001 + 5350 4.4089902 4.4070826 9.98944 + 5400 5.4923486 5.243049 9.8450519 + 5450 5.9651716 5.7058525 10.868126 + 5500 5.7119235 5.8769703 11.394999 + 5550 5.2139995 5.1454474 11.033523 + 5600 4.7379338 4.942432 9.4940872 + 5650 4.5231066 4.4487457 8.7695323 + 5700 4.708033 4.6389279 9.6186407 + 5750 4.9251705 5.2008226 9.7552276 + 5800 5.1820518 5.1298277 9.9062279 + 5850 5.1682714 5.5417945 10.510452 + 5900 5.3240541 5.447607 10.196406 + 5950 5.0230117 5.2275764 10.023658 + 6000 4.7808616 4.9572765 9.3874738 + 6050 5.3665339 5.0259733 10.08598 + 6100 4.3792707 4.498684 9.2981408 + 6150 5.5644405 5.0701965 9.6641099 + 6200 5.5089344 5.2024156 10.681185 + 6250 5.2016449 5.1923702 10.58283 + 6300 5.0820055 4.9044561 9.2080884 + 6350 5.2807998 5.3178136 10.960667 + 6400 5.2356859 5.3937694 10.444279 + 6450 4.9141004 5.0424402 9.8583318 + 6500 4.730159 4.3778519 8.3347658 + 6550 4.4680692 4.1557934 8.2081388 + 6600 5.1035106 5.5797859 10.011564 + 6650 6.0395438 5.9206816 11.127476 + 6700 5.8615491 6.3110504 11.394217 + 6750 5.6633011 5.4526334 11.052886 + 6800 5.0080995 5.057409 10.062444 + 6850 4.7698449 4.6981695 9.4610313 + 6900 4.7354667 4.37141 9.9744222 + 6950 4.7911975 5.0203879 9.7662892 + 7000 5.2428984 5.5119167 10.442666 + 7050 4.682975 4.9969905 9.7644109 + 7100 5.01603 5.0199261 10.21075 + 7150 5.1231276 4.9029064 9.6731597 + 7200 5.0505154 4.7700974 9.368416 + 7250 4.5832902 4.862384 9.3573655 + 7300 4.9754198 4.8922117 10.281497 + 7350 5.3775547 5.0882575 9.6564673 + 7400 4.7805076 5.1817965 10.671837 + 7450 4.9477584 4.8112232 10.521294 + 7500 5.0159196 4.5830513 10.315726 + 7550 4.5457712 4.3742672 8.2750411 + 7600 4.5562458 4.7579489 9.4828599 + 7650 5.0911757 5.4088122 10.241168 + 7700 5.8998331 5.158098 10.533196 + 7750 5.2573341 5.6316362 11.582955 + 7800 5.5208399 5.5724767 10.552019 + 7850 4.2579682 4.4297565 9.0720476 + 7900 4.4805314 4.2668697 8.5308736 + 7950 5.0361726 4.7345663 9.053936 + 8000 4.9653741 5.0377825 9.7367426 + 8050 5.6899681 5.2423091 10.791377 + 8100 5.7463021 5.7578506 10.412899 + 8150 5.2759991 5.4104042 10.070985 + 8200 5.458295 5.8367826 11.164512 + 8250 5.0428079 5.1837655 9.9204724 + 8300 4.6809536 4.5537928 9.4697904 + 8350 4.8813528 4.8364418 10.099128 + 8400 4.7682666 5.2049648 9.5798138 + 8450 5.0663986 4.5988946 9.4560847 + 8500 4.9165971 4.860584 9.5549796 + 8550 5.3481259 5.3835901 10.844579 + 8600 5.5975372 5.5878997 10.943816 + 8650 4.3283508 4.7046268 8.8049918 + 8700 5.089621 4.7172523 9.9647935 + 8750 5.1012591 4.5471991 9.9327107 + 8800 5.268596 5.2408733 10.867265 + 8850 5.4760815 4.9428094 10.748623 + 8900 4.6100656 5.146025 10.553286 + 8950 4.4411237 5.0226732 9.6226103 + 9000 4.3935196 4.591527 8.462486 + 9050 4.5657639 4.7316578 10.336313 + 9100 4.8547926 4.7683761 10.473456 + 9150 5.2718858 5.1274542 9.4487204 + 9200 5.6536596 5.0085121 10.538513 + 9250 4.8978022 5.5399287 11.227994 + 9300 5.1949276 5.2477679 9.4501652 + 9350 4.614631 4.5123768 8.9589058 + 9400 4.9004056 5.2279931 9.6976631 + 9450 5.2069446 5.0233778 9.9944637 + 9500 5.9550777 5.5494597 11.15982 + 9550 5.0613169 5.0592065 9.7027551 + 9600 5.1136537 4.826222 10.615866 + 9650 4.7063369 5.1309647 9.3445464 + 9700 5.03856 4.8819472 9.6814972 + 9750 4.5600617 4.8391307 10.209608 + 9800 4.9439503 4.9625294 10.613186 + 9850 5.4817844 5.1051439 10.055569 + 9900 5.0079108 4.8100264 9.0562123 + 9950 4.8676477 4.6891998 9.3252737 + 10000 4.9643649 5.9339432 10.816137 +Loop time of 1.53648 on 4 procs for 10000 steps with 500 atoms + +Performance: 2811615.788 tau/day, 6508.370 timesteps/s +94.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13145 | 0.13475 | 0.13936 | 0.9 | 8.77 +Neigh | 0.56509 | 0.57539 | 0.58617 | 1.2 | 37.45 +Comm | 0.34317 | 0.35857 | 0.37377 | 2.4 | 23.34 +Output | 0.0018919 | 0.0046901 | 0.012948 | 7.0 | 0.31 +Modify | 0.38306 | 0.39165 | 0.39657 | 0.8 | 25.49 +Other | | 0.07143 | | | 4.65 + +Nlocal: 125 ave 128 max 122 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 457.5 ave 468 max 453 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 850.75 ave 868 max 824 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 3403 +Ave neighs/atom = 6.806 +Neighbor list builds = 4589 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 deleted file mode 100644 index 2c13448192..0000000000 --- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 +++ /dev/null @@ -1,281 +0,0 @@ -LAMMPS (22 Sep 2017) -# uniaxial NVT deformation of WCA fluid - -units lj -atom_style atomic - - -pair_style lj/cut 1.122562 -read_data data.wca - orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 500 atoms - reading velocities ... - 500 velocities -pair_coeff 1 1 1.0 1.0 -pair_modify shift yes - -neighbor 0.5 bin -neigh_modify delay 0 - -change_box all triclinic - triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) - -fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 - -fix 2 all momentum 100 linear 1 1 1 - -#dump 1 all atom 25 dump.lammpstrj - -#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs - -thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] - -thermo 50 -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.62256 - ghost atom cutoff = 1.62256 - binsize = 0.811281, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/newton/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes -Step c_1_press[1] c_1_press[2] c_1_press[3] - 0 6.3937851 7.0436438 6.4461087 - 50 10.369902 10.999889 6.5437384 - 100 12.411384 13.145871 7.8892802 - 150 12.88182 12.114068 7.5155182 - 200 10.375571 10.979773 6.5624056 - 250 10.158901 10.251273 5.4525068 - 300 10.011314 9.8371382 5.4031393 - 350 9.4890008 9.7992108 5.054963 - 400 9.1715116 9.2647886 4.9600208 - 450 9.8495961 9.3353483 4.986786 - 500 9.5903809 8.576173 4.8252116 - 550 8.8057509 9.7152078 4.9089022 - 600 8.9743682 10.031277 4.8924072 - 650 10.233852 9.3059527 5.1977058 - 700 9.2361906 9.6439971 5.0923763 - 750 10.449751 9.5911465 5.2548714 - 800 9.8366857 9.9873885 4.9456956 - 850 10.266351 9.9620134 5.0602713 - 900 9.6325813 9.3910946 5.1466624 - 950 9.1911919 9.1519006 4.8275345 - 1000 9.2871712 9.8508501 5.2674099 - 1050 9.7052035 10.291793 5.160359 - 1100 9.9425552 10.361827 5.5520484 - 1150 10.377563 10.26588 5.5997436 - 1200 9.6368269 10.354413 5.4137873 - 1250 9.2071055 9.1706334 4.9800411 - 1300 9.7140516 8.7257777 4.8536943 - 1350 10.145983 9.8247797 4.8921813 - 1400 9.1998975 9.6935675 5.2269871 - 1450 9.4838136 8.9035726 4.6867121 - 1500 9.066389 9.811658 4.8875316 - 1550 10.007083 9.8946118 5.204609 - 1600 9.722137 9.9291588 5.326712 - 1650 9.7424614 9.6995966 5.3577819 - 1700 9.7185135 9.5922931 5.385856 - 1750 9.6368481 8.1414594 5.0046079 - 1800 9.8065782 9.6798036 4.92473 - 1850 9.0463737 10.024205 5.6495695 - 1900 9.0774484 10.527582 5.0363426 - 1950 9.1691461 10.049703 4.8517514 - 2000 9.7619602 10.049532 5.2088038 - 2050 9.9203348 9.8056395 5.7699852 - 2100 9.1455665 9.5864018 5.1410542 - 2150 8.8501135 9.7917307 5.141824 - 2200 9.1433685 9.8168548 5.1742441 - 2250 9.3248968 10.454532 5.5456356 - 2300 10.210505 9.361499 5.0935226 - 2350 9.5041186 9.598986 5.2451005 - 2400 8.968896 9.2811921 4.7799868 - 2450 9.8201159 10.133892 4.9981817 - 2500 9.4421084 9.7875766 5.4124809 - 2550 9.6410643 9.9148309 5.0603288 - 2600 9.3810676 9.5346849 5.3233836 - 2650 9.2340337 8.7233538 5.0361302 - 2700 9.405597 9.7848488 4.7537042 - 2750 9.9447412 9.2366502 4.9736459 - 2800 10.189443 9.452684 5.624362 - 2850 9.6680124 9.0941543 5.0101469 - 2900 8.4350889 9.1595018 4.7706866 - 2950 9.0056117 9.3498593 4.7655963 - 3000 9.4795416 9.7400747 5.4705868 - 3050 9.6605264 9.4558374 5.1240166 - 3100 9.681451 9.7966554 5.3174458 - 3150 9.7887528 9.7371194 4.9349103 - 3200 9.9720054 9.5592538 5.2306417 - 3250 10.185023 9.9436037 5.4127312 - 3300 9.9670676 9.6069307 5.026261 - 3350 9.0090411 9.5975249 4.8881019 - 3400 9.6535707 9.748683 4.9933873 - 3450 9.7774977 9.7570511 4.8512619 - 3500 9.7250053 10.36386 5.4057249 - 3550 9.567788 9.773413 5.3936671 - 3600 9.2094148 9.0211247 5.2328675 - 3650 9.3512098 9.73407 4.576624 - 3700 9.159074 9.2611591 5.2996448 - 3750 9.4772798 8.9792211 5.1007079 - 3800 9.3898357 9.1150609 5.2126508 - 3850 9.2466312 9.1460651 4.867472 - 3900 9.9316993 9.3061137 5.1219265 - 3950 9.2550913 9.780254 5.371885 - 4000 10.005356 9.7328972 5.2535791 - 4050 9.5228242 9.5134113 5.4181393 - 4100 9.576808 10.082425 5.1272491 - 4150 10.20265 9.6667058 5.529118 - 4200 9.9443671 10.09427 5.6163734 - 4250 9.4956875 9.9462818 5.0820085 - 4300 10.350144 10.003702 5.1621505 - 4350 10.119486 9.8691507 5.4913457 - 4400 9.4991604 10.516185 5.2512264 - 4450 9.0812854 9.2835603 5.1695714 - 4500 9.7538478 8.5298834 4.5954607 - 4550 9.8920394 9.3581299 5.202587 - 4600 9.2694921 9.3338291 5.201958 - 4650 10.925818 9.5062049 4.8694531 - 4700 11.020014 10.130224 5.582409 - 4750 9.5005142 9.3571561 5.456739 - 4800 9.6670147 9.6628702 5.0451252 - 4850 9.134147 9.1308788 4.7950594 - 4900 9.7466206 8.6171443 4.8716275 - 4950 9.0397505 9.1996036 5.2010502 - 5000 9.6898652 9.8914655 5.3959279 - 5050 10.06771 9.7523891 5.3690408 - 5100 10.000963 9.6279379 5.4077384 - 5150 9.8686159 10.179702 5.0686824 - 5200 9.8866247 9.725152 5.4350049 - 5250 9.2068346 10.214424 5.3187713 - 5300 9.713992 9.8069045 5.496359 - 5350 9.423852 9.364085 5.2144606 - 5400 9.4350241 9.5584633 5.0339001 - 5450 10.555124 10.784922 5.1938072 - 5500 9.4147344 10.33187 5.4360602 - 5550 9.8514653 9.6575827 5.4959779 - 5600 9.3138107 9.6592624 4.941387 - 5650 9.1224809 8.7112257 5.0435936 - 5700 8.8289158 10.749686 4.8916132 - 5750 9.7200279 10.030606 5.2033161 - 5800 9.8439873 9.6289015 5.5131934 - 5850 9.6257294 9.4128988 4.9196038 - 5900 9.7490214 9.5776313 5.0301815 - 5950 9.1430855 10.108944 5.1406243 - 6000 9.3358644 9.5633737 4.9787073 - 6050 9.4432774 8.9464304 5.1466052 - 6100 8.8878373 9.5048946 4.9190238 - 6150 9.6451898 9.2419823 5.0159841 - 6200 9.5042173 8.9414307 5.2634247 - 6250 9.0896505 9.7230651 5.3340322 - 6300 8.8100599 8.8781352 5.4117914 - 6350 9.3104601 9.0233294 5.3136432 - 6400 9.368101 9.6387362 4.7833216 - 6450 10.334343 9.8384149 5.3606204 - 6500 9.8824036 10.022627 6.0857086 - 6550 9.7034443 10.026765 5.17604 - 6600 9.3757845 9.899268 5.2301359 - 6650 10.540821 10.4343 5.5287065 - 6700 9.6317649 9.8923579 5.6045768 - 6750 9.5982772 10.07897 5.1221451 - 6800 10.239883 10.189967 5.3167447 - 6850 10.017271 9.7680902 5.229621 - 6900 9.6200416 10.129301 5.1998759 - 6950 9.0361417 8.923798 5.1652612 - 7000 9.3153521 9.063054 4.6860773 - 7050 8.6434091 9.0363436 4.7811975 - 7100 9.4955395 9.3830541 5.022538 - 7150 9.3392402 9.1847119 5.1544622 - 7200 9.4676321 9.8370036 4.8854442 - 7250 9.5115882 10.350324 4.9780525 - 7300 9.6025583 9.6247917 5.473794 - 7350 9.8919524 10.049446 4.9816931 - 7400 9.6814319 9.9410894 5.265078 - 7450 9.4130955 10.191436 5.2531256 - 7500 9.8114668 8.8461635 5.0562894 - 7550 10.321567 9.4730124 5.2043655 - 7600 9.5059024 9.8330367 5.0749721 - 7650 10.067084 10.606423 5.5598818 - 7700 10.896159 10.084281 5.5159718 - 7750 9.754306 10.162301 5.2475876 - 7800 9.7278145 9.801009 5.0685504 - 7850 9.8639905 10.323104 5.2458864 - 7900 9.7246799 9.1377357 5.1841319 - 7950 10.381792 9.6977533 5.0977386 - 8000 9.7265224 9.2999829 4.7925571 - 8050 9.5203288 9.3144956 4.7539211 - 8100 9.6900973 9.6614063 5.304712 - 8150 9.713677 9.9154149 4.8178575 - 8200 9.4733597 9.8948632 5.036112 - 8250 9.7783036 9.9554334 5.3355682 - 8300 9.4034783 9.9156801 5.5539279 - 8350 9.2984025 9.2013949 5.0753991 - 8400 9.9299078 9.6166801 5.115776 - 8450 9.526737 9.3312125 4.7800587 - 8500 9.581956 10.065906 4.9756092 - 8550 9.2767953 9.326006 5.3024978 - 8600 9.799968 8.4660845 5.0199109 - 8650 9.8985354 10.127852 4.9098064 - 8700 8.7952691 10.521133 5.6840528 - 8750 9.8299997 9.5588553 5.3085734 - 8800 9.0811776 9.5704532 5.1684993 - 8850 9.8303571 9.7618932 5.1251259 - 8900 9.9238794 9.9654863 5.2999683 - 8950 10.851304 9.9682289 5.4133763 - 9000 9.5523794 9.1890766 5.1469144 - 9050 9.7461948 8.9611236 4.9490826 - 9100 10.138917 9.6757567 5.0473544 - 9150 9.4869835 9.4786575 5.0142464 - 9200 10.263518 10.079135 5.1493398 - 9250 9.8691684 9.0908275 5.3221203 - 9300 9.8586707 9.4177643 5.1525265 - 9350 9.3375816 9.9167208 5.4846207 - 9400 9.5603903 9.4813199 4.6237495 - 9450 10.30892 9.5217736 5.6163214 - 9500 9.327949 9.9831649 4.8923915 - 9550 9.8421656 9.3202702 5.3352046 - 9600 8.8543704 9.4556702 4.6430041 - 9650 10.103399 9.2161072 4.8658062 - 9700 9.507811 9.9647378 5.227369 - 9750 9.4988096 8.9942893 5.2491418 - 9800 9.8007958 9.234452 5.1740203 - 9850 9.6029685 10.076042 5.023107 - 9900 9.4035691 10.13782 5.2775777 - 9950 9.6517135 10.355994 5.3035779 - 10000 9.9157616 9.7741952 5.5269431 -Loop time of 3.47119 on 1 procs for 10000 steps with 500 atoms - -Performance: 1244529.812 tau/day, 2880.856 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 | 0.53077 | 0.53077 | 0.53077 | 0.0 | 15.29 -Neigh | 2.219 | 2.219 | 2.219 | 0.0 | 63.93 -Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 6.30 -Output | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.08 -Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 12.09 -Other | | 0.08042 | | | 2.32 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 908 ave 908 max 908 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3489 ave 3489 max 3489 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3489 -Ave neighs/atom = 6.978 -Neighbor list builds = 4567 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 deleted file mode 100644 index 276eb2f443..0000000000 --- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 +++ /dev/null @@ -1,281 +0,0 @@ -LAMMPS (22 Sep 2017) -# uniaxial NVT deformation of WCA fluid - -units lj -atom_style atomic - - -pair_style lj/cut 1.122562 -read_data data.wca - orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 500 atoms - reading velocities ... - 500 velocities -pair_coeff 1 1 1.0 1.0 -pair_modify shift yes - -neighbor 0.5 bin -neigh_modify delay 0 - -change_box all triclinic - triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) - -fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 - -fix 2 all momentum 100 linear 1 1 1 - -#dump 1 all atom 25 dump.lammpstrj - -#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs - -thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] - -thermo 50 -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.62256 - ghost atom cutoff = 1.62256 - binsize = 0.811281, bins = 11 11 11 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/newton/tri - bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes -Step c_1_press[1] c_1_press[2] c_1_press[3] - 0 6.3937851 7.0436438 6.4461087 - 50 10.369902 10.999889 6.5437384 - 100 12.411384 13.145871 7.8892802 - 150 12.88182 12.114068 7.5155182 - 200 10.375571 10.979773 6.5624056 - 250 10.158901 10.251273 5.4525068 - 300 10.011314 9.8371382 5.4031393 - 350 9.4890008 9.7992108 5.054963 - 400 9.1715116 9.2647886 4.9600208 - 450 9.8495961 9.3353483 4.986786 - 500 9.5903809 8.576173 4.8252116 - 550 8.8057509 9.7152078 4.9089022 - 600 8.9743682 10.031277 4.8924072 - 650 10.233852 9.3059527 5.1977058 - 700 9.2361906 9.6439971 5.0923762 - 750 10.449751 9.5911465 5.2548714 - 800 9.8366858 9.9873885 4.9456956 - 850 10.266351 9.9620134 5.0602713 - 900 9.6325811 9.3910947 5.1466627 - 950 9.1911906 9.1518996 4.8275336 - 1000 9.2871726 9.8508561 5.2674079 - 1050 9.7052019 10.291782 5.1603609 - 1100 9.9425827 10.361848 5.5520588 - 1150 10.37757 10.265891 5.5997246 - 1200 9.6367069 10.354451 5.4138749 - 1250 9.2075006 9.1705136 4.9806417 - 1300 9.7126123 8.7247301 4.8528533 - 1350 10.146034 9.8319205 4.8958266 - 1400 9.19638 9.7052094 5.2332913 - 1450 9.4667073 8.9014702 4.7073387 - 1500 9.0949401 9.8381729 4.8904182 - 1550 10.068959 9.8096692 5.1613658 - 1600 10.131443 9.7086921 5.0913546 - 1650 9.9557572 9.9183989 5.2635245 - 1700 9.3820418 8.6135867 4.9395498 - 1750 8.9486365 9.3433293 5.2674469 - 1800 10.352322 10.354432 5.3335153 - 1850 8.9629784 9.6172224 5.0824828 - 1900 8.5429652 9.749815 5.1577895 - 1950 8.9828002 8.9631646 5.0948426 - 2000 9.4171989 9.7122117 5.1386251 - 2050 9.767299 9.6146113 4.8965319 - 2100 10.049399 10.02243 5.3856622 - 2150 9.2639644 10.09669 5.3020322 - 2200 9.1916162 10.841127 5.0271109 - 2250 9.9859708 8.519568 5.24568 - 2300 9.9462279 9.5850706 5.0632906 - 2350 9.8043011 9.7605126 5.3148323 - 2400 9.089818 9.6474522 5.0012486 - 2450 9.655874 9.3255636 4.8291262 - 2500 9.0259445 9.3074827 5.1593031 - 2550 9.1610478 9.7356492 5.0741161 - 2600 9.3153881 9.3936949 5.4830363 - 2650 9.6212696 9.598252 4.7172875 - 2700 9.318906 9.665656 5.1917527 - 2750 9.6613838 9.7106796 5.1843146 - 2800 10.231844 9.9407641 4.6940455 - 2850 10.008093 9.2781076 5.2624957 - 2900 10.464168 9.808666 5.1457978 - 2950 9.7080601 9.6972304 5.406456 - 3000 9.6851209 10.050737 5.1198394 - 3050 8.9093581 9.213428 5.233108 - 3100 8.8098921 9.6607476 4.9625331 - 3150 8.6608386 9.7503441 5.0737533 - 3200 9.7004403 9.6748778 5.0734462 - 3250 10.077054 10.318711 5.3233841 - 3300 10.63887 9.4901739 5.516542 - 3350 10.232909 9.3407073 5.4989967 - 3400 9.8854134 9.9542625 5.1982468 - 3450 9.9388203 9.3394716 4.8135833 - 3500 9.2514026 9.5857527 5.4605449 - 3550 8.3940282 9.0549836 4.6951548 - 3600 8.7696659 9.6262816 4.6302087 - 3650 9.0695173 8.8520895 5.0814723 - 3700 9.4700744 9.2777557 4.6825004 - 3750 9.0221844 9.3407486 5.3984156 - 3800 9.1478369 9.1420043 5.3024474 - 3850 9.2652818 9.700053 5.3355364 - 3900 10.248456 9.2480211 5.2375956 - 3950 9.8259922 9.6130415 5.5978761 - 4000 9.404877 9.7931698 5.3767927 - 4050 10.131713 9.7047295 5.2964594 - 4100 9.8128638 9.4253237 5.5308166 - 4150 10.25183 9.1333595 5.1957555 - 4200 10.449736 9.295762 4.7863033 - 4250 9.7304858 9.4482515 5.356439 - 4300 9.2773777 9.4110855 4.9879246 - 4350 8.9325082 9.3429549 5.0410132 - 4400 9.2603855 9.7905381 4.7436126 - 4450 8.7600443 9.9160722 5.196316 - 4500 9.0824514 10.036035 4.873051 - 4550 9.3884333 9.6644343 5.1154951 - 4600 9.8181676 9.6385118 5.3639835 - 4650 9.1574799 9.5386974 4.7487094 - 4700 10.275911 9.5383553 5.1084297 - 4750 9.2476854 9.3353591 5.4773008 - 4800 9.3422407 9.1931821 4.9210291 - 4850 9.9033126 9.6443642 5.1334553 - 4900 9.8469467 9.6836455 5.5101146 - 4950 10.211229 9.760253 5.0151668 - 5000 9.3256273 10.109873 5.4129479 - 5050 9.9704879 9.8504809 5.2191163 - 5100 9.4820718 9.711504 4.9633504 - 5150 9.2952171 9.6955742 5.3214246 - 5200 9.8400791 9.4763906 4.9149518 - 5250 10.080112 9.5634741 5.1701348 - 5300 9.4221014 9.8149742 5.3605931 - 5350 8.8228402 10.121343 5.3192212 - 5400 9.7318719 10.508763 5.0044083 - 5450 8.7429847 9.6583774 5.033313 - 5500 9.9243256 10.239521 5.2956506 - 5550 9.6088558 9.8555986 5.359257 - 5600 10.904352 10.72033 5.7874034 - 5650 9.4774477 9.7246962 5.596949 - 5700 9.8527139 9.2188245 4.6518586 - 5750 9.7932375 9.2763721 4.6663307 - 5800 9.5630073 9.1704583 5.4784197 - 5850 10.159996 9.5206168 5.0012706 - 5900 9.1667978 9.6891715 5.1959301 - 5950 9.2194131 9.2170699 5.1653264 - 6000 9.5917124 9.2038051 5.1004966 - 6050 9.4141124 9.9166471 5.0535712 - 6100 10.231166 9.7746591 5.2399634 - 6150 9.6054192 9.34446 5.0711646 - 6200 9.9279645 8.9546561 5.4698039 - 6250 9.1581437 8.95439 4.9336111 - 6300 8.9257232 9.0665473 5.188718 - 6350 9.7685695 9.0822789 4.8454457 - 6400 9.5140226 9.5073414 5.3420644 - 6450 9.5379198 9.3316002 5.1940338 - 6500 10.216584 9.8982859 5.2790157 - 6550 10.221286 10.913585 5.4521496 - 6600 10.925166 10.088055 5.2079758 - 6650 10.012501 9.3870455 5.1740433 - 6700 10.176139 9.4869588 5.3783369 - 6750 9.2819415 8.1431975 4.8256476 - 6800 9.790723 9.7932943 5.3602927 - 6850 9.1327199 9.8354267 5.1356642 - 6900 9.240909 9.3854618 5.1767268 - 6950 10.652806 9.4355671 5.1314851 - 7000 9.1676917 10.055501 5.2824651 - 7050 9.6486488 9.1063089 4.9596976 - 7100 9.3733678 9.5875095 5.0882285 - 7150 9.282243 9.354934 4.6752644 - 7200 8.7370777 10.1445 5.0217245 - 7250 9.563419 9.929442 5.1720916 - 7300 9.9128346 9.2426863 5.3595023 - 7350 9.9319949 9.9479477 5.4844629 - 7400 9.4671739 9.2380048 5.3274217 - 7450 9.7531193 9.4075641 4.9426738 - 7500 10.331422 9.4704554 5.3036636 - 7550 8.7724434 9.663179 4.9492563 - 7600 10.222748 9.1674852 4.8135992 - 7650 9.5288583 8.5866929 5.0342955 - 7700 8.8832847 8.8035037 4.6184473 - 7750 9.4847076 9.7969656 5.0035855 - 7800 9.2782486 9.1283641 5.3151299 - 7850 8.962989 8.7729872 5.0374817 - 7900 9.6336556 9.4975426 4.9832641 - 7950 10.125279 10.044247 5.2740873 - 8000 9.9705097 9.6925988 5.2344188 - 8050 9.7836318 9.5794261 4.9174534 - 8100 10.79561 10.04809 5.1604639 - 8150 9.7261726 10.372878 5.3083843 - 8200 10.338569 10.08189 5.6555172 - 8250 9.7833315 9.9834209 5.3790753 - 8300 9.5857944 9.6052323 5.0689289 - 8350 9.6706688 9.6189242 4.7725678 - 8400 10.570423 9.5786093 5.1894242 - 8450 9.6514599 10.168359 5.0733592 - 8500 10.273682 9.9179284 5.4014563 - 8550 9.3120287 10.146837 4.9895115 - 8600 9.511943 9.644112 5.462624 - 8650 10.380674 9.1117114 5.156727 - 8700 10.068596 8.7687113 5.1440814 - 8750 9.2484971 9.2477678 4.9318794 - 8800 9.7298469 8.9480303 5.1151321 - 8850 9.7299502 10.415138 4.7902908 - 8900 10.966912 10.732962 5.4793574 - 8950 10.328384 9.9501313 5.6238396 - 9000 9.7385041 9.8319224 5.1926497 - 9050 9.7971055 9.5740203 5.1111302 - 9100 9.7789727 9.9281901 5.1786549 - 9150 9.9306964 9.3360599 4.9524547 - 9200 9.8798841 10.240752 5.1691344 - 9250 10.185445 9.4934917 4.9188964 - 9300 8.9184663 8.9349408 4.8079511 - 9350 9.6552187 9.9846949 4.9619969 - 9400 10.304306 9.2298208 5.2822855 - 9450 9.8379613 10.041703 5.4186514 - 9500 10.221443 9.5342818 4.8929802 - 9550 9.9723047 10.072856 5.4169676 - 9600 9.3923879 9.2984387 5.4452785 - 9650 8.9072589 9.7482374 4.7835208 - 9700 9.8370121 10.205922 5.0385145 - 9750 9.4274542 9.4653248 5.6340681 - 9800 9.7668106 9.3265705 5.3154126 - 9850 10.422549 10.362922 5.361592 - 9900 9.6264407 9.9790162 5.6381052 - 9950 10.35018 9.8853593 5.2639184 - 10000 9.6190853 9.7903758 5.1583115 -Loop time of 1.32471 on 4 procs for 10000 steps with 500 atoms - -Performance: 3261084.476 tau/day, 7548.807 timesteps/s -98.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.1301 | 0.13489 | 0.13886 | 0.9 | 10.18 -Neigh | 0.5654 | 0.575 | 0.5883 | 1.3 | 43.41 -Comm | 0.35135 | 0.37147 | 0.38856 | 2.4 | 28.04 -Output | 0.0028336 | 0.0032777 | 0.004292 | 1.0 | 0.25 -Modify | 0.16328 | 0.16711 | 0.17231 | 0.8 | 12.61 -Other | | 0.07297 | | | 5.51 - -Nlocal: 125 ave 128 max 122 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 477 ave 489 max 469 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 861 ave 877 max 848 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 3444 -Ave neighs/atom = 6.888 -Neighbor list builds = 4560 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 new file mode 100644 index 0000000000..0d97a3793a --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 @@ -0,0 +1,282 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# uniaxial NVT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 10.369902 10.999889 6.5437384 + 100 12.411384 13.145871 7.8892802 + 150 12.88182 12.114068 7.5155182 + 200 10.375571 10.979773 6.5624056 + 250 10.158901 10.251273 5.4525068 + 300 10.011314 9.8371382 5.4031393 + 350 9.4890008 9.7992108 5.054963 + 400 9.1715116 9.2647886 4.9600208 + 450 9.8495961 9.3353483 4.986786 + 500 9.5903809 8.576173 4.8252116 + 550 8.8057509 9.7152078 4.9089022 + 600 8.9743682 10.031277 4.8924072 + 650 10.233852 9.3059527 5.1977058 + 700 9.2361906 9.6439971 5.0923763 + 750 10.449751 9.5911465 5.2548714 + 800 9.8366857 9.9873885 4.9456956 + 850 10.266351 9.9620134 5.0602713 + 900 9.6325813 9.3910946 5.1466624 + 950 9.1911919 9.1519006 4.8275345 + 1000 9.2871712 9.8508501 5.2674099 + 1050 9.7052036 10.291793 5.1603591 + 1100 9.9425548 10.361827 5.5520486 + 1150 10.377563 10.265879 5.5997431 + 1200 9.6368288 10.354415 5.413788 + 1250 9.2071084 9.1706343 4.9800415 + 1300 9.7140475 8.725759 4.8536998 + 1350 10.145943 9.8247688 4.8921964 + 1400 9.1998769 9.6934121 5.2269945 + 1450 9.4838819 8.9036871 4.6868425 + 1500 9.0660596 9.8119073 4.8875027 + 1550 10.008516 9.8942392 5.2035321 + 1600 9.7143761 9.9244983 5.3261192 + 1650 9.7387193 9.6991715 5.3519995 + 1700 9.7244046 9.6152132 5.3981523 + 1750 9.5710027 8.0741432 4.9456613 + 1800 9.9774654 9.6678929 4.9160721 + 1850 9.8364707 9.6445265 5.314823 + 1900 9.1249414 9.9271775 5.1286354 + 1950 9.6652829 9.0384584 5.2340419 + 2000 9.5265979 10.26158 5.2813427 + 2050 9.9173922 9.5527322 4.8940699 + 2100 9.9415753 9.8016834 5.4442305 + 2150 9.5497688 9.9967881 5.3150264 + 2200 10.334645 9.9712509 5.361381 + 2250 9.7205034 9.7973449 5.0447949 + 2300 9.2264367 9.7244096 5.1908235 + 2350 9.3549971 8.9425394 5.0163909 + 2400 9.1923971 8.6026816 4.9142184 + 2450 9.3318993 9.2876986 5.2092509 + 2500 9.2703657 9.7375808 4.9579591 + 2550 9.1967438 10.010085 4.9842759 + 2600 9.5606002 10.387986 5.7530846 + 2650 9.609164 9.4442273 5.5362122 + 2700 9.093698 8.9706057 4.8616368 + 2750 9.0180363 10.16255 4.7751355 + 2800 9.8966449 9.6404143 5.2088441 + 2850 9.7039267 9.6911675 5.1261088 + 2900 9.2003002 10.333632 5.1375334 + 2950 9.7470703 9.6392635 5.2311731 + 3000 9.0259323 9.0011546 5.0023767 + 3050 9.4620827 9.8701001 5.0220394 + 3100 9.1559748 9.5498091 5.1765241 + 3150 10.100442 9.8148718 5.2819275 + 3200 9.6668354 9.470653 5.3759397 + 3250 9.3371207 9.3274667 4.9318779 + 3300 9.091848 9.5112327 5.2200157 + 3350 9.1269693 9.6133794 5.1310717 + 3400 9.1027229 9.416857 5.0819883 + 3450 9.2658402 9.0401432 5.0990609 + 3500 10.377313 9.5626011 5.202188 + 3550 9.2947039 9.505877 5.5438005 + 3600 9.076374 9.5507698 5.1345649 + 3650 10.333552 9.0606354 5.0508117 + 3700 9.8802406 9.7469806 5.5088992 + 3750 9.7912998 9.2253084 5.5336078 + 3800 9.5643045 9.7834307 5.0726418 + 3850 9.8238806 9.9734109 5.4322981 + 3900 9.6518341 9.0747014 5.6444988 + 3950 9.1405553 9.3360768 4.8837062 + 4000 9.3606196 9.9269401 5.1633636 + 4050 9.4414403 9.9408674 5.2935162 + 4100 9.6568918 9.6131494 5.0426715 + 4150 9.864223 9.2610429 5.1413271 + 4200 10.292607 9.2650093 4.9732741 + 4250 9.7702935 10.274775 5.3607379 + 4300 9.4790352 8.8735538 4.8580655 + 4350 9.5504854 10.340269 4.4428322 + 4400 9.5556697 9.2862997 5.1467218 + 4450 9.6741368 10.007913 5.3062768 + 4500 9.938524 9.1645202 5.3414548 + 4550 9.9970823 9.6116985 5.0880012 + 4600 10.035008 9.8767746 5.1253207 + 4650 10.109616 10.971392 5.3742955 + 4700 10.080373 10.656347 5.4138717 + 4750 10.252518 10.563308 5.0535706 + 4800 9.3426418 9.4491805 5.1587548 + 4850 9.2885747 9.7058018 4.9715619 + 4900 9.2136015 9.0234401 4.7395994 + 4950 9.1361149 9.6758285 4.9981501 + 5000 9.5474982 9.0493007 5.2137701 + 5050 9.635291 9.7591762 4.8415939 + 5100 9.5719703 9.5689732 5.1787863 + 5150 9.4201066 10.449653 5.222846 + 5200 9.1962218 9.6566128 5.4026011 + 5250 8.6281903 9.0441148 5.1187247 + 5300 9.6429057 9.6840319 4.9475686 + 5350 10.388834 9.417967 5.224683 + 5400 10.047564 10.073369 5.2814251 + 5450 9.2430362 9.8508143 5.4960461 + 5500 9.9812959 9.4140317 5.0437339 + 5550 10.045822 10.077244 5.3796453 + 5600 9.6625863 9.5277882 5.0780914 + 5650 9.0185037 8.8319729 4.7626372 + 5700 9.16337 9.4156456 4.6766204 + 5750 9.3777054 9.292911 5.3348738 + 5800 8.8347896 9.0603847 5.2325469 + 5850 9.307492 10.066699 4.8439039 + 5900 9.6261925 9.8782796 5.5750224 + 5950 8.7773987 9.5456497 5.0858933 + 6000 9.7327023 9.9029484 5.202036 + 6050 9.370819 9.3128466 5.3681069 + 6100 9.4568801 9.3082668 5.1480307 + 6150 10.336417 9.4569418 5.152047 + 6200 9.4969856 9.7198161 5.1648394 + 6250 9.4844976 9.6958021 5.2628856 + 6300 9.2406959 9.9330467 5.205557 + 6350 9.9508721 9.4577577 5.1630178 + 6400 9.6759763 8.9531754 5.274062 + 6450 9.4062719 8.8404288 5.2379186 + 6500 9.553735 9.0313724 4.8620144 + 6550 9.1947496 9.289295 4.834747 + 6600 9.7299026 9.6968225 4.9198957 + 6650 10.467984 11.039001 5.0952273 + 6700 9.8488093 10.142611 5.3922943 + 6750 9.7484714 9.2403353 4.9210254 + 6800 8.7424625 9.4374325 5.1391373 + 6850 8.7654476 9.3003008 5.0486754 + 6900 9.5001642 9.5361838 5.0300213 + 6950 9.3807018 9.4573472 4.8452481 + 7000 9.6055795 10.087276 4.9469866 + 7050 9.5823321 9.439522 5.2882226 + 7100 9.8653958 9.4652195 5.7972727 + 7150 9.9148149 9.2324819 5.049893 + 7200 8.9502172 8.8138734 4.9123769 + 7250 8.8968143 9.2721861 5.0210042 + 7300 10.356078 9.6753595 4.9074775 + 7350 8.9771028 9.5585959 4.7967768 + 7400 9.8494816 9.7347288 5.3771897 + 7450 8.6771311 8.8770175 5.2917845 + 7500 9.612851 9.1856901 4.8593785 + 7550 9.4248312 9.5312938 5.1662239 + 7600 10.284524 9.6561627 5.000118 + 7650 10.322322 9.8314081 5.6316726 + 7700 9.3491815 9.103061 4.7351973 + 7750 9.7524148 9.3729475 5.3109482 + 7800 9.5120985 9.7507452 4.797863 + 7850 9.0245453 10.008972 5.0798698 + 7900 9.7587351 9.5831457 4.9297543 + 7950 10.122804 9.2235043 5.4337028 + 8000 9.7771103 9.567766 5.1963733 + 8050 9.7806594 10.298163 4.895879 + 8100 10.448182 10.515639 5.3289479 + 8150 9.8343933 10.008423 5.3820067 + 8200 9.5352286 10.361378 4.7917095 + 8250 9.5998667 9.548455 5.3325917 + 8300 8.6800132 8.9296257 5.1167116 + 8350 9.5002383 9.3974769 4.7360673 + 8400 9.1465982 9.9114657 4.8444228 + 8450 9.4052506 9.8253802 5.0409773 + 8500 9.8500797 9.3743233 5.4810341 + 8550 10.397958 9.9150945 5.2311945 + 8600 10.050509 10.469527 5.3628699 + 8650 9.8765677 9.9046431 5.2097096 + 8700 9.4719729 9.4809771 5.1901684 + 8750 10.655877 9.3045558 5.0291182 + 8800 9.3839631 9.0770977 5.4169863 + 8850 8.5563701 9.5609016 4.9363846 + 8900 9.1540031 9.1138085 5.0313556 + 8950 9.0683988 9.0612961 5.4303556 + 9000 9.0034656 9.3514159 5.1108578 + 9050 9.6175649 10.008811 5.4158707 + 9100 9.6318001 9.8674826 5.1353951 + 9150 9.6137113 9.0624145 4.8918834 + 9200 9.6383354 9.6193304 5.1957729 + 9250 9.9634948 9.5555506 5.1157666 + 9300 9.4959396 9.2081906 4.7966165 + 9350 9.4990471 9.6393468 5.038926 + 9400 9.8650474 9.5013204 5.1687108 + 9450 10.096601 9.7576279 5.1541738 + 9500 10.287174 9.1309869 5.2725889 + 9550 9.6880559 10.46627 5.2567677 + 9600 9.4560894 10.118705 5.504487 + 9650 9.4243792 9.1251893 5.356545 + 9700 9.2088034 9.5449084 4.7599797 + 9750 9.18092 9.4732177 4.7610484 + 9800 9.7077531 9.3400296 5.1136769 + 9850 9.2906762 9.2543264 5.1607448 + 9900 9.3504492 9.4905057 4.8533019 + 9950 10.121028 9.4893638 5.0876648 + 10000 9.6330262 9.8877889 5.255801 +Loop time of 3.55576 on 1 procs for 10000 steps with 500 atoms + +Performance: 1214931.314 tau/day, 2812.341 timesteps/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 13.59 +Neigh | 2.239 | 2.239 | 2.239 | 0.0 | 62.97 +Comm | 0.24938 | 0.24938 | 0.24938 | 0.0 | 7.01 +Output | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.07 +Modify | 0.49693 | 0.49693 | 0.49693 | 0.0 | 13.98 +Other | | 0.08466 | | | 2.38 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 894 ave 894 max 894 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3473 ave 3473 max 3473 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3473 +Ave neighs/atom = 6.946 +Neighbor list builds = 4571 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 new file mode 100644 index 0000000000..475aa9a02d --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 @@ -0,0 +1,282 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# uniaxial NVT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 10.369902 10.999889 6.5437384 + 100 12.411384 13.145871 7.8892802 + 150 12.88182 12.114068 7.5155182 + 200 10.375571 10.979773 6.5624056 + 250 10.158901 10.251273 5.4525068 + 300 10.011314 9.8371382 5.4031393 + 350 9.4890008 9.7992108 5.054963 + 400 9.1715116 9.2647886 4.9600208 + 450 9.8495961 9.3353483 4.986786 + 500 9.5903809 8.576173 4.8252116 + 550 8.8057509 9.7152078 4.9089022 + 600 8.9743682 10.031277 4.8924072 + 650 10.233852 9.3059527 5.1977058 + 700 9.2361906 9.6439971 5.0923762 + 750 10.449751 9.5911465 5.2548714 + 800 9.8366858 9.9873884 4.9456956 + 850 10.266351 9.9620134 5.0602713 + 900 9.6325811 9.3910947 5.1466627 + 950 9.1911905 9.1518997 4.8275336 + 1000 9.2871725 9.8508562 5.2674079 + 1050 9.7052017 10.291782 5.1603605 + 1100 9.9425819 10.36185 5.552059 + 1150 10.377567 10.265893 5.5997253 + 1200 9.6367074 10.354441 5.4138714 + 1250 9.2075345 9.1705121 4.9806597 + 1300 9.7125304 8.7247864 4.8527961 + 1350 10.146279 9.8320637 4.8957733 + 1400 9.1958551 9.7053733 5.2334299 + 1450 9.4652827 8.9011309 4.7064679 + 1500 9.097059 9.8376542 4.8890705 + 1550 10.073762 9.8105951 5.1618299 + 1600 10.132035 9.7140421 5.0910485 + 1650 9.9272143 9.8919667 5.1764704 + 1700 9.387078 8.5379185 4.9433787 + 1750 9.2411549 9.6783579 5.1290917 + 1800 10.111692 9.9975429 4.96325 + 1850 9.4723913 9.3032011 5.0282162 + 1900 9.1909638 9.8626554 4.9377276 + 1950 9.5697796 9.7975713 4.8435878 + 2000 9.8478931 9.0884861 5.2329856 + 2050 9.4412451 9.3925057 5.0522524 + 2100 9.9067445 9.8587735 4.979452 + 2150 10.200525 9.3061345 5.2583418 + 2200 9.7020113 9.5542846 5.5306109 + 2250 9.6915356 10.520416 5.3194622 + 2300 9.2391264 9.464931 5.0772628 + 2350 10.054609 9.7850417 5.653202 + 2400 9.3803459 9.4323134 4.7562131 + 2450 9.1007052 9.6904074 5.2520835 + 2500 9.2586085 9.1371198 5.1371392 + 2550 9.091608 9.3685259 5.1482359 + 2600 8.9237293 9.0406832 5.2104216 + 2650 9.7360268 9.2519429 5.0398315 + 2700 9.9929147 9.036125 4.9901821 + 2750 9.2907663 9.3352821 4.9289845 + 2800 9.5368804 10.008157 4.8400379 + 2850 9.278721 9.5887435 5.3877385 + 2900 9.6424072 9.329667 4.6934542 + 2950 9.1689315 9.9502359 5.2742219 + 3000 9.6407238 9.6896783 5.4236624 + 3050 9.4180757 9.6335563 4.9475952 + 3100 9.3014748 9.8883475 5.3334153 + 3150 9.2596884 9.3730863 4.7044615 + 3200 9.4852847 10.063705 5.1115729 + 3250 9.5837854 9.8570045 5.2152566 + 3300 10.4346 9.5070868 5.3051491 + 3350 9.2432868 9.1515564 5.1465518 + 3400 9.9697276 9.4093982 4.82531 + 3450 10.209003 10.231731 5.0156036 + 3500 10.308668 10.368321 5.8799821 + 3550 9.4034117 9.7554506 5.2690776 + 3600 9.3545829 8.9994226 5.0278441 + 3650 8.7888087 9.1237694 5.0935882 + 3700 9.0666265 9.1732984 4.877327 + 3750 9.4200226 8.6735321 4.8452306 + 3800 9.465348 9.4091671 5.0179 + 3850 8.9727774 9.0192234 4.8767313 + 3900 9.436289 10.157156 5.269109 + 3950 8.5421593 9.4062573 5.2140073 + 4000 9.3051483 8.8716005 4.7590488 + 4050 9.0535105 9.1280971 5.1646893 + 4100 9.5480831 10.259875 5.1875536 + 4150 9.9237867 10.269757 5.6394637 + 4200 9.7126407 9.5984958 5.2415146 + 4250 10.12528 9.5182979 5.5850325 + 4300 8.9818181 9.144527 5.0107697 + 4350 9.3098797 9.8024806 4.8397827 + 4400 9.2427164 9.699184 5.1366641 + 4450 9.9356359 10.651145 5.1151886 + 4500 9.7524551 9.9912434 5.2412686 + 4550 10.078703 9.5328151 5.2060043 + 4600 9.3983698 9.6152 4.9376041 + 4650 9.9963375 9.5887427 4.9306202 + 4700 10.012303 9.7114835 5.0668394 + 4750 9.6449888 9.496676 5.299027 + 4800 9.7912528 9.6515788 5.1308053 + 4850 10.063515 9.4960168 5.2149877 + 4900 9.5951954 9.2870056 4.928229 + 4950 10.20955 10.184708 5.2096074 + 5000 10.732623 9.8250159 5.3978002 + 5050 10.439323 9.6161959 4.9561115 + 5100 10.26424 9.4611487 5.6919308 + 5150 9.4638719 9.8167726 5.1475905 + 5200 9.8482876 9.4899672 5.1930896 + 5250 9.7150245 9.6183215 4.920446 + 5300 8.722617 9.3382522 4.7819079 + 5350 9.0836368 9.4113687 5.1447731 + 5400 9.6207733 9.5737842 5.0414277 + 5450 9.3552951 9.3288804 5.2373326 + 5500 9.2143176 9.024929 4.6883468 + 5550 10.372758 9.1381198 4.8012855 + 5600 9.5520148 9.7896053 5.1547238 + 5650 9.6980784 10.951142 5.0241161 + 5700 10.611679 9.6523346 5.5326608 + 5750 9.1742649 9.6494073 5.5851624 + 5800 9.953586 9.9617747 4.7007718 + 5850 10.702009 11.067871 5.1330231 + 5900 9.8673283 9.7543507 5.2206639 + 5950 10.16692 10.060199 5.0400651 + 6000 9.9341281 9.6212713 5.1712869 + 6050 9.9281773 9.4342521 5.4660461 + 6100 9.567855 9.7513309 4.7343918 + 6150 8.795041 9.9236745 5.0766601 + 6200 8.692139 9.1845134 5.1633685 + 6250 9.0701253 9.7521268 4.8172065 + 6300 9.4583102 9.3188937 5.1569152 + 6350 8.6428721 9.2062944 4.9110217 + 6400 9.3818856 9.4262935 4.9271667 + 6450 9.4895013 9.5741062 5.0173634 + 6500 9.9822263 9.1903289 5.4171946 + 6550 10.010639 9.4613863 5.6106556 + 6600 8.847069 9.180382 5.0007521 + 6650 8.8684678 9.3900848 4.6876604 + 6700 9.7575413 10.054084 4.6587676 + 6750 10.115414 9.4226624 5.4854908 + 6800 9.8529501 9.4369048 5.2366418 + 6850 10.25008 10.202239 4.929119 + 6900 10.405896 10.46272 5.2636294 + 6950 9.3342275 9.9980868 5.4788629 + 7000 9.9933544 9.3374018 4.8181134 + 7050 10.115734 10.072388 5.6490688 + 7100 10.240083 9.4087789 4.6102705 + 7150 9.2524065 9.7472716 5.0925137 + 7200 9.264148 9.9229773 5.0557618 + 7250 10.05753 9.2914209 4.6450615 + 7300 10.147183 9.8973958 5.1521105 + 7350 10.557244 9.5876788 5.2394875 + 7400 9.0062903 9.1139724 4.9104291 + 7450 10.026016 9.1880235 5.0812661 + 7500 9.770617 9.7098832 5.0578123 + 7550 8.865352 9.5783696 5.127484 + 7600 10.606037 9.9212374 5.1338765 + 7650 9.2293794 9.74635 5.3595397 + 7700 10.136014 10.510875 4.8300321 + 7750 9.9974018 9.5151713 5.0779843 + 7800 10.168972 9.5247801 5.1045215 + 7850 10.487704 9.9748481 4.9660756 + 7900 9.7134418 9.6505576 5.3677417 + 7950 9.5874439 9.6696709 4.7790879 + 8000 8.9025499 9.3980684 4.9181099 + 8050 8.9385458 9.4324137 4.8704298 + 8100 9.429405 9.6231169 4.8712228 + 8150 9.471228 9.1507346 4.9513613 + 8200 9.0945803 9.2568274 4.9583007 + 8250 9.0486717 10.276196 5.0469026 + 8300 9.5270225 9.3578605 5.0959132 + 8350 10.019204 10.255987 5.3215538 + 8400 9.3804378 9.572985 5.3114559 + 8450 9.7622725 10.933028 5.0042871 + 8500 9.980802 10.387463 5.624029 + 8550 10.177065 10.736812 5.6835861 + 8600 9.4853991 9.4572634 5.2662391 + 8650 10.021383 9.6398577 5.0548533 + 8700 10.417762 10.551382 5.1401022 + 8750 9.2932185 9.6410107 5.1252967 + 8800 10.411184 10.005891 5.5464139 + 8850 9.1394978 9.0334923 5.2709589 + 8900 9.2577227 9.1885981 4.7441276 + 8950 9.5694417 9.420939 5.1766071 + 9000 9.3252516 9.6541534 4.76132 + 9050 10.129917 10.38226 5.5151239 + 9100 9.9469348 8.7671772 5.1494135 + 9150 9.6919911 8.6522594 5.0200023 + 9200 9.4052126 9.3008012 5.0004827 + 9250 9.599934 9.5285434 4.6368794 + 9300 9.9175442 9.8256117 4.9899989 + 9350 9.5819019 9.7558559 5.2795764 + 9400 10.133518 10.376403 5.2600124 + 9450 9.6970983 9.672896 5.3803885 + 9500 9.6338577 9.8443768 5.5143033 + 9550 9.0843344 10.00471 5.3399662 + 9600 9.5235958 9.7746182 5.0639295 + 9650 9.6467057 9.3897673 5.0335239 + 9700 10.070033 8.9260067 4.9535787 + 9750 9.9158669 10.292546 4.9937494 + 9800 9.5814408 9.8764893 5.2999138 + 9850 9.4928079 9.2662598 5.5435789 + 9900 8.8291515 8.9602162 5.08972 + 9950 9.5382191 9.9064194 5.0468896 + 10000 10.212615 9.4812174 5.0704059 +Loop time of 1.34397 on 4 procs for 10000 steps with 500 atoms + +Performance: 3214349.906 tau/day, 7440.625 timesteps/s +95.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.11223 | 0.11662 | 0.12747 | 1.8 | 8.68 +Neigh | 0.57426 | 0.59024 | 0.62229 | 2.5 | 43.92 +Comm | 0.30675 | 0.35437 | 0.37755 | 4.8 | 26.37 +Output | 0.0025589 | 0.0054465 | 0.014064 | 6.7 | 0.41 +Modify | 0.17845 | 0.18351 | 0.19314 | 1.3 | 13.65 +Other | | 0.09378 | | | 6.98 + +Nlocal: 125 ave 132 max 120 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 462.75 ave 467 max 457 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 863.25 ave 919 max 834 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 3453 +Ave neighs/atom = 6.906 +Neighbor list builds = 4557 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 From 57204a0f660b1f5c1e72e37127d78962bfebdf1c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 10:38:01 -0500 Subject: [PATCH 18/18] reformat recently changed paragraphs in the manual --- doc/src/Build_extras.txt | 101 ++++++++++++++++++++------------------- doc/src/fix_plumed.txt | 20 ++++---- 2 files changed, 62 insertions(+), 59 deletions(-) diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index 99d52c29e4..60bb5bbfea 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -735,66 +735,69 @@ from LAMMPS using the generic "plumed installation instructions"_plumedinstall. :link(plumedinstall,http://plumed.github.io/doc-master/user-doc/html/_installation.html) PLUMED can be linked into MD codes in three different modes: static, -shared, and runtime. With the "static" mode, all the code that PLUMED requires -is linked statically into LAMMPS. LAMMPS is then fully -independent from the PLUMED installation, but you have to -rebuild/relink it in order to update the PLUMED code inside it. With -the "shared" linkage mode, LAMMPS is linked to a shared library -that contains the PLUMED code. This library should preferably be installed in a -globally accessible location. When PLUMED is linked in this way the same library -can be used by multiple MD packages. Furthermore, the PLUMED library LAMMPS uses can be updated -without the need for a recompile of LAMMPS for as -long as the shared PLUMED library is ABI-compatible. +shared, and runtime. With the "static" mode, all the code that PLUMED +requires is linked statically into LAMMPS. LAMMPS is then fully +independent from the PLUMED installation, but you have to rebuild/relink +it in order to update the PLUMED code inside it. With the "shared" +linkage mode, LAMMPS is linked to a shared library that contains the +PLUMED code. This library should preferably be installed in a globally +accessible location. When PLUMED is linked in this way the same library +can be used by multiple MD packages. Furthermore, the PLUMED library +LAMMPS uses can be updated without the need for a recompile of LAMMPS +for as long as the shared PLUMED library is ABI-compatible. -The third linkage -mode is "runtime" which allows the user to specify which PLUMED kernel should be used at runtime -by using the PLUMED_KERNEL environment -variable. This variable should point to the location of the libplumedKernel.so -dynamical shared object, which is then loaded at runtime. This mode of linking is -particularly convenient for doing PLUMED development and comparing -multiple PLUMED versions as these sorts of comparisons can be done without recompiling the hosting MD -code. All three linkage modes are supported by LAMMPS on selected -operating systems (e.g. Linux) and using either CMake or traditional -make build. The "static" mode should be the most portable, while the "runtime" -mode support in LAMMPS makes the most assumptions about operating -system and compiler environment. If one mode does not work, try a -different one, switch to a different build system, consider -a global PLUMED installation or consider downloading PLUMED during the LAMMPS build. +The third linkage mode is "runtime" which allows the user to specify +which PLUMED kernel should be used at runtime by using the PLUMED_KERNEL +environment variable. This variable should point to the location of the +libplumedKernel.so dynamical shared object, which is then loaded at +runtime. This mode of linking is particularly convenient for doing +PLUMED development and comparing multiple PLUMED versions as these sorts +of comparisons can be done without recompiling the hosting MD code. All +three linkage modes are supported by LAMMPS on selected operating +systems (e.g. Linux) and using either CMake or traditional make +build. The "static" mode should be the most portable, while the +"runtime" mode support in LAMMPS makes the most assumptions about +operating system and compiler environment. If one mode does not work, +try a different one, switch to a different build system, consider a +global PLUMED installation or consider downloading PLUMED during the +LAMMPS build. [CMake build]: -When the "-D PKG_USER-PLUMED" flag is included in the cmake command you must ensure that -GSL is installed in locations that are specified in your environment. There -are then two additional commands that control the manner in which PLUMED is obtained and linked -into LAMMPS. +When the "-D PKG_USER-PLUMED" flag is included in the cmake command you +must ensure that GSL is installed in locations that are specified in +your environment. There are then two additional commands that control +the manner in which PLUMED is obtained and linked into LAMMPS. -D DOWNLOAD_PLUMED=value # download PLUMED for build, value = no (default) or yes -D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default), shared, or runtime :pre If DOWNLOAD_PLUMED is set to "yes", the PLUMED library will be -downloaded (the version of PLUMED that will be downloaded is hard-coded to a vetted version of -PLUMED, usually a recent stable release version) and built inside the -CMake build directory. If DOWNLOAD_PLUMED is set to "no" (the default), -CMake will try to detect and link to an installed version of PLUMED. -For this to work, the PLUMED library has to be installed into a -location where the pkg-config tool can find it or the PKG_CONFIG_PATH -environment variable has to be set up accordingly. PLUMED should be installed -in such a location if you compile it using the default make; make install commands. +downloaded (the version of PLUMED that will be downloaded is hard-coded +to a vetted version of PLUMED, usually a recent stable release version) +and built inside the CMake build directory. If DOWNLOAD_PLUMED is set +to "no" (the default), CMake will try to detect and link to an installed +version of PLUMED. For this to work, the PLUMED library has to be +installed into a location where the pkg-config tool can find it or the +PKG_CONFIG_PATH environment variable has to be set up accordingly. +PLUMED should be installed in such a location if you compile it using +the default make; make install commands. The PLUMED_MODE setting determines the linkage mode for the PLUMED -library. The allowed values for this flag are "static" (default), "shared", or "runtime". -For a discussion of PLUMED linkage modes, please see above. When -DOWNLOAD_PLUMED is enabled the static linkage mode is recommended. +library. The allowed values for this flag are "static" (default), +"shared", or "runtime". For a discussion of PLUMED linkage modes, +please see above. When DOWNLOAD_PLUMED is enabled the static linkage +mode is recommended. [Traditional make]: PLUMED needs to be installed before the USER-PLUMED package is installed -so that LAMMPS can find the right settings when compiling and linking the LAMMPS executable. -You can either download and build PLUMED inside the LAMMPS plumed library folder or use -a previously installed PLUMED library and point LAMMPS to its -location. You also have to choose the linkage mode: "static" (default), -"shared" or "runtime". For a discussion of PLUMED linkage modes, please -see above. +so that LAMMPS can find the right settings when compiling and linking +the LAMMPS executable. You can either download and build PLUMED inside +the LAMMPS plumed library folder or use a previously installed PLUMED +library and point LAMMPS to its location. You also have to choose the +linkage mode: "static" (default), "shared" or "runtime". For a +discussion of PLUMED linkage modes, please see above. Download/compilation/configuration of the plumed library can be done from the src folder through the following make args: @@ -808,10 +811,10 @@ make lib-plumed args="-p /usr/local -m shared" # use existing PLUMED installati Note that 2 symbolic (soft) links, "includelink" and "liblink" are created in lib/plumed that point to the location of the PLUMED build to -use. A new file lib/plumed/Makefile.lammps is also created with -settings suitable for LAMMPS to compile and link PLUMED using the desired -linkage mode. After this step is completed, you can install the -USER-PLUMED package and compile LAMMPS in the usual manner: +use. A new file lib/plumed/Makefile.lammps is also created with settings +suitable for LAMMPS to compile and link PLUMED using the desired linkage +mode. After this step is completed, you can install the USER-PLUMED +package and compile LAMMPS in the usual manner: make yes-user-plumed make machine :pre diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt index eff6c88327..97b3150a0b 100644 --- a/doc/src/fix_plumed.txt +++ b/doc/src/fix_plumed.txt @@ -32,11 +32,10 @@ enhance the sampling of phase space. The documentation included here only describes the fix plumed command itself. This command is LAMMPS specific, whereas most of the -functionality implemented in PLUMED will work with a range of -MD codes, and when PLUMED is used as a stand alone code for analysis. -The full "documentation for PLUMED"_plumeddocs is available online and -included in the PLUMED source code. The PLUMED library development is -hosted at +functionality implemented in PLUMED will work with a range of MD codes, +and when PLUMED is used as a stand alone code for analysis. The full +"documentation for PLUMED"_plumeddocs is available online and included +in the PLUMED source code. The PLUMED library development is hosted at "https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2 A detailed discussion of the code can be found in "(PLUMED)"_#PLUMED. @@ -54,11 +53,12 @@ have been set. The {group-ID} entry is ignored. LAMMPS will always pass all the atoms to PLUMED and there can only be one instance of the plumed fix at a -time. The way the plumed fix is implemented ensures that the minimum amount of information -required is communicated. Furthermore, PLUMED supports multiple, completely independent -collective variables, multiple independent biases and multiple -independent forms of analysis. There is thus really no restriction in -functionality by only allowing only one plumed fix in the LAMMPS input. +time. The way the plumed fix is implemented ensures that the minimum +amount of information required is communicated. Furthermore, PLUMED +supports multiple, completely independent collective variables, multiple +independent biases and multiple independent forms of analysis. There is +thus really no restriction in functionality by only allowing only one +plumed fix in the LAMMPS input. The {plumedfile} keyword allows the user to specify the name of the PLUMED input file. Instructions as to what should be included in a