From 99d4f83fa84126784840eb301ffab4d7ad7c67f7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 May 2022 09:56:22 -0400 Subject: [PATCH 01/31] preliminary implementation --- src/MACHDYN/fix_smd_wall_surface.cpp | 3 +- src/create_atoms.cpp | 183 ++++++++++++++++++++++----- src/create_atoms.h | 1 + 3 files changed, 154 insertions(+), 33 deletions(-) diff --git a/src/MACHDYN/fix_smd_wall_surface.cpp b/src/MACHDYN/fix_smd_wall_surface.cpp index a65b23d32d..01c102d762 100644 --- a/src/MACHDYN/fix_smd_wall_surface.cpp +++ b/src/MACHDYN/fix_smd_wall_surface.cpp @@ -260,8 +260,7 @@ void FixSMDWallSurface::read_triangles(int pass) { double r1 = (center - vert[0]).norm(); double r2 = (center - vert[1]).norm(); double r3 = (center - vert[2]).norm(); - double r = MAX(r1, r2); - r = MAX(r, r3); + double r = MAX(MAX(r1, r2), r3); /* * if atom/molecule is in my subbox, create it diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 8690b7c28e..770d717dde 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -34,6 +34,7 @@ #include "random_park.h" #include "region.h" #include "special.h" +#include "text_file_reader.h" #include "variable.h" #include @@ -45,7 +46,7 @@ using namespace MathConst; #define EPSILON 1.0e-6 #define LB_FACTOR 1.1 -enum { BOX, REGION, SINGLE, RANDOM }; +enum { BOX, REGION, SINGLE, RANDOM, MESH }; enum { ATOM, MOLECULE }; enum { COUNT, INSERT, INSERT_SELECTED }; enum { NONE, RATIO, SUBSET }; @@ -61,9 +62,7 @@ void CreateAtoms::command(int narg, char **arg) if (domain->box_exist == 0) error->all(FLERR, "Create_atoms command before simulation box is defined"); if (modify->nfix_restart_peratom) - error->all(FLERR, - "Cannot create_atoms after " - "reading restart file with per-atom info"); + error->all(FLERR, "Cannot create_atoms after reading restart file with per-atom info"); // check for compatible lattice @@ -79,9 +78,11 @@ void CreateAtoms::command(int narg, char **arg) // parse arguments - if (narg < 2) error->all(FLERR, "Illegal create_atoms command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "create_atoms", error); ntype = utils::inumeric(FLERR, arg[0], false, lmp); + const char *meshfile; + double radiusscale = 1.0; int iarg; if (strcmp(arg[1], "box") == 0) { style = BOX; @@ -89,23 +90,22 @@ void CreateAtoms::command(int narg, char **arg) region = nullptr; } else if (strcmp(arg[1], "region") == 0) { style = REGION; - if (narg < 3) error->all(FLERR, "Illegal create_atoms command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "create_atoms region", error); region = domain->get_region_by_id(arg[2]); if (!region) error->all(FLERR, "Create_atoms region {} does not exist", arg[2]); region->init(); region->prematch(); iarg = 3; - ; } else if (strcmp(arg[1], "single") == 0) { style = SINGLE; - if (narg < 5) error->all(FLERR, "Illegal create_atoms command"); + if (narg < 5) utils::missing_cmd_args(FLERR, "create_atoms single", error); xone[0] = utils::numeric(FLERR, arg[2], false, lmp); xone[1] = utils::numeric(FLERR, arg[3], false, lmp); xone[2] = utils::numeric(FLERR, arg[4], false, lmp); iarg = 5; } else if (strcmp(arg[1], "random") == 0) { style = RANDOM; - if (narg < 5) error->all(FLERR, "Illegal create_atoms command"); + if (narg < 5) utils::missing_cmd_args(FLERR, "create_atoms random", error); nrandom = utils::inumeric(FLERR, arg[2], false, lmp); seed = utils::inumeric(FLERR, arg[3], false, lmp); if (strcmp(arg[4], "NULL") == 0) @@ -117,8 +117,21 @@ void CreateAtoms::command(int narg, char **arg) region->prematch(); } iarg = 5; + } else if (strcmp(arg[1], "mesh") == 0) { + style = MESH; + if (narg < 3) utils::missing_cmd_args(FLERR, "create_atoms mesh", error); + meshfile = arg[2]; + if ((narg > 3) && (strcmp(arg[3], "radiusscale") == 0)) { + if (narg < 5) utils::missing_cmd_args(FLERR, "create_atoms mesh scale", error); + if (atom->radius_flag) + radiusscale = utils::numeric(FLERR, arg[4], false, lmp); + else + error->all(FLERR, "Must have atom attribute radius to set radiusscale factor"); + iarg = 5; + } else + iarg = 3; } else - error->all(FLERR, "Illegal create_atoms command"); + error->all(FLERR, "Unknown create_atoms command option {}", arg[1]); // process optional keywords @@ -138,24 +151,23 @@ void CreateAtoms::command(int narg, char **arg) while (iarg < narg) { if (strcmp(arg[iarg], "basis") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms basis", error); int ibasis = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); int itype = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes) - error->all(FLERR, "Invalid basis setting in create_atoms command"); + error->all(FLERR, "Out of range basis setting '{} {}' in create_atoms command", ibasis, + itype); basistype[ibasis - 1] = itype; iarg += 3; } else if (strcmp(arg[iarg], "remap") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms remap", error); remapflag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "mol") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms mol", error); int imol = atom->find_molecule(arg[iarg + 1]); if (imol == -1) - error->all(FLERR, - "Molecule template ID for " - "create_atoms does not exist"); + error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]); if ((atom->molecules[imol]->nset > 1) && (comm->me == 0)) error->warning(FLERR, "Molecule template for create_atoms has multiple molecules"); mode = MOLECULE; @@ -163,22 +175,22 @@ void CreateAtoms::command(int narg, char **arg) molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); iarg += 3; } else if (strcmp(arg[iarg], "units") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms units", error); if (strcmp(arg[iarg + 1], "box") == 0) scaleflag = 0; else if (strcmp(arg[iarg + 1], "lattice") == 0) scaleflag = 1; else - error->all(FLERR, "Illegal create_atoms command"); + error->all(FLERR, "Unknown create_atoms units option {}", arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "var") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms var", error); delete[] vstr; vstr = utils::strdup(arg[iarg + 1]); varflag = 1; iarg += 2; } else if (strcmp(arg[iarg], "set") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms set", error); if (strcmp(arg[iarg + 1], "x") == 0) { delete[] xstr; xstr = utils::strdup(arg[iarg + 2]); @@ -189,10 +201,10 @@ void CreateAtoms::command(int narg, char **arg) delete[] zstr; zstr = utils::strdup(arg[iarg + 2]); } else - error->all(FLERR, "Illegal create_atoms command"); + error->all(FLERR, "Unknown create_atoms set option {}", arg[iarg + 2]); iarg += 3; } else if (strcmp(arg[iarg], "rotate") == 0) { - if (iarg + 5 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 5 > narg) utils::missing_cmd_args(FLERR, "create_atoms rotate", error); double thetaone; double axisone[3]; thetaone = utils::numeric(FLERR, arg[iarg + 1], false, lmp) / 180.0 * MY_PI; @@ -201,29 +213,30 @@ void CreateAtoms::command(int narg, char **arg) axisone[1] = utils::numeric(FLERR, arg[iarg + 3], false, lmp); axisone[2] = utils::numeric(FLERR, arg[iarg + 4], false, lmp); if (axisone[0] == 0.0 && axisone[1] == 0.0 && axisone[2] == 0.0) - error->all(FLERR, "Illegal create_atoms command"); + error->all(FLERR, "Illegal create_atoms rotate arguments"); if (domain->dimension == 2 && (axisone[0] != 0.0 || axisone[1] != 0.0)) error->all(FLERR, "Invalid create_atoms rotation vector for 2d model"); MathExtra::norm3(axisone); MathExtra::axisangle_to_quat(axisone, thetaone, quatone); iarg += 5; } else if (strcmp(arg[iarg], "ratio") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms ratio", error); subsetflag = RATIO; subsetfrac = utils::numeric(FLERR, arg[iarg + 1], false, lmp); subsetseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); if (subsetfrac <= 0.0 || subsetfrac > 1.0 || subsetseed <= 0) - error->all(FLERR, "Illegal create_atoms command"); + error->all(FLERR, "Illegal create_atoms ratio settings"); iarg += 3; } else if (strcmp(arg[iarg], "subset") == 0) { - if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms subset", error); subsetflag = SUBSET; nsubset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp); subsetseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); - if (nsubset <= 0 || subsetseed <= 0) error->all(FLERR, "Illegal create_atoms command"); + if (nsubset <= 0 || subsetseed <= 0) + error->all(FLERR, "Illegal create_atoms subset settings"); iarg += 3; } else - error->all(FLERR, "Illegal create_atoms command"); + error->all(FLERR, "Illegal create_atoms command option {}", arg[iarg]); } // error checks @@ -232,8 +245,14 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR, "Invalid atom type in create_atoms command"); if (style == RANDOM) { - if (nrandom < 0) error->all(FLERR, "Illegal create_atoms command"); - if (seed <= 0) error->all(FLERR, "Illegal create_atoms command"); + if (nrandom < 0) error->all(FLERR, "Illegal create_atoms number of random atoms {}", nrandom); + if (seed <= 0) error->all(FLERR, "Illegal create_atoms random seed {}", seed); + } + + if (style == MESH) { + if (mode == MOLECULE) + error->all(FLERR, "Create_atoms mesh is not compatible with the 'mol' option"); + if (scaleflag) error->all(FLERR, "Create_atoms mesh must use 'units box' option"); } // error check and further setup for mode = MOLECULE @@ -397,6 +416,8 @@ void CreateAtoms::command(int narg, char **arg) add_single(); else if (style == RANDOM) add_random(); + else if (style == MESH) + add_mesh(meshfile, radiusscale); else add_lattice(); @@ -737,6 +758,106 @@ void CreateAtoms::add_random() delete random; } +/* ---------------------------------------------------------------------- + add atoms at center of triangulated mesh +------------------------------------------------------------------------- */ + +void CreateAtoms::add_mesh(const char *filename, double radiusscale) +{ + double vert[3][3], center[3], coord[3]; + tagint *mol = atom->molecule; + int nlocal_previous = atom->nlocal; + int ilocal = nlocal_previous; + + // find next molecule ID, if available + tagint molid = 0; + if (atom->molecule_flag) { + tagint max = 0; + for (int i = 0; i < nlocal_previous; i++) max = MAX(max, mol[i]); + tagint maxmol; + MPI_Allreduce(&max, &maxmol, 1, MPI_LMP_TAGINT, MPI_MAX, world); + molid = maxmol + 1; + } + + FILE *fp = fopen(filename, "r"); + if (fp == nullptr) error->one(FLERR, "Cannot open file {}: {}", filename, utils::getsyserror()); + + TextFileReader reader(fp, "triangles"); + try { + char *line = reader.next_line(); + if (!line || !utils::strmatch(line, "^solid")) + throw TokenizerException("Invalid triangles file format", ""); + + if (comm->me == 0) + utils::logmesg(lmp, " reading STL object '{}' from {}\n", utils::trim(line + 6), filename); + + while ((line = reader.next_line())) { + + // next line is facet line with 5 words + auto values = utils::split_words(line); + // otherwise stop reading + if ((values.size() != 5) || !utils::strmatch(values[0], "^facet")) break; + + // ignore normal + coord[0] = utils::numeric(FLERR, values[2], false, lmp); + coord[1] = utils::numeric(FLERR, values[3], false, lmp); + coord[2] = utils::numeric(FLERR, values[4], false, lmp); + + line = reader.next_line(2); + if (!line || !utils::strmatch(line, "^ *outer *loop")) + throw TokenizerException("Error reading outer loop", ""); + + for (int k = 0; k < 3; ++k) { + line = reader.next_line(4); + values = utils::split_words(line); + if ((values.size() != 4) || !utils::strmatch(values[0], "^vertex")) + throw TokenizerException("Error reading vertex", ""); + + vert[k][0] = utils::numeric(FLERR, values[1], false, lmp); + vert[k][1] = utils::numeric(FLERR, values[1], false, lmp); + vert[k][2] = utils::numeric(FLERR, values[1], false, lmp); + } + + line = reader.next_line(1); + if (!line || !utils::strmatch(line, "^ *endloop")) + throw TokenizerException("Error reading endloop", ""); + line = reader.next_line(1); + if (!line || !utils::strmatch(line, "^ *endfacet")) + throw TokenizerException("Error reading endfacet", ""); + + // now we have a normal and three vertices ... proceed with adding triangle + + MathExtra::add3(vert[0], vert[1], center); + MathExtra::scaleadd3(1.0 / 3.0, center, vert[2], center); + + MathExtra::sub3(center, vert[0], coord); + const double r1 = MathExtra::len3(coord); + MathExtra::sub3(center, vert[1], coord); + const double r2 = MathExtra::len3(coord); + MathExtra::sub3(center, vert[2], coord); + const double r3 = MathExtra::len3(coord); + const double r = MAX(MAX(r1, r2), r3) * radiusscale; + + /* + * if atom/molecule is in my subbox, create it + * ... use x to hold triangle center + * ... radius is the mmaximal distance from triangle center to all vertices + */ + + if ((center[0] >= sublo[0]) && (center[0] < subhi[0]) && (center[1] >= sublo[1]) && + (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { + + atom->avec->create_atom(ntype, center); + if (atom->radius_flag) atom->radius[ilocal] = r * radiusscale; + if (atom->molecule_flag) atom->molecule[ilocal] = molid; + ilocal++; + } + } + } catch (std::exception &e) { + error->all(FLERR, "Error reading triangles from file {}: {}", filename, e.what()); + } +} + /* ---------------------------------------------------------------------- add many atoms by looping over lattice ------------------------------------------------------------------------- */ diff --git a/src/create_atoms.h b/src/create_atoms.h index aa21504896..beff513378 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -60,6 +60,7 @@ class CreateAtoms : public Command { void add_single(); void add_random(); + void add_mesh(const char *, double); void add_lattice(); void loop_lattice(int); void add_molecule(double *, double * = nullptr); From d4f212183ede712876986dc6f751dc2a886203f9 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 5 May 2022 17:45:42 -0600 Subject: [PATCH 02/31] initial exact logic for delete_atoms partial --- src/delete_atoms.cpp | 116 +++++++++++++++++++++++++++++++++++-------- src/delete_atoms.h | 2 +- 2 files changed, 96 insertions(+), 22 deletions(-) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 3646da36d4..bcb81b08aa 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -40,6 +40,8 @@ using namespace LAMMPS_NS; +enum{FRACTION,COUNT}; + /* ---------------------------------------------------------------------- */ DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Command(lmp) {} @@ -71,8 +73,8 @@ void DeleteAtoms::command(int narg, char **arg) delete_region(narg, arg); else if (strcmp(arg[0], "overlap") == 0) delete_overlap(narg, arg); - else if (strcmp(arg[0], "porosity") == 0) - delete_porosity(narg, arg); + else if (strcmp(arg[0], "partial") == 0) + delete_partial(narg, arg); else if (strcmp(arg[0], "variable") == 0) delete_variable(narg, arg); else @@ -412,25 +414,42 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) } /* ---------------------------------------------------------------------- - create porosity by deleting atoms in a specified region + delete specified portion of atoms within group and/or region ------------------------------------------------------------------------- */ -void DeleteAtoms::delete_porosity(int narg, char **arg) +void DeleteAtoms::delete_partial(int narg, char **arg) { - if (narg < 5) utils::missing_cmd_args(FLERR, "delete_atoms porosity", error); + if (narg < 5) utils::missing_cmd_args(FLERR, "delete_atoms portion", error); - int igroup = group->find(arg[1]); - if (igroup == -1) error->all(FLERR, "Could not find delete_atoms porosity group ID {}", arg[1]); + int partial_style, exactflag; + bigint ncount; + double fraction; - auto iregion = domain->get_region_by_id(arg[2]); - if (!iregion && (strcmp(arg[2], "NULL") != 0)) - error->all(FLERR, "Could not find delete_atoms porosity region ID {}", arg[2]); + if (strcmp(arg[1],"fraction") == 0) { + partial_style = FRACTION; + fraction = utils::numeric(FLERR, arg[2], false, lmp); + exactflag = 0; + } else if (strcmp(arg[1],"fraction/exact") == 0) { + partial_style = FRACTION; + fraction = utils::numeric(FLERR, arg[2], false, lmp); + exactflag = 1; + } else if (strcmp(arg[1],"count") == 0) { + partial_style = COUNT; + ncount = utils::bnumeric(FLERR, arg[2], false, lmp); + exactflag = 1; + } - double porosity_fraction = utils::numeric(FLERR, arg[3], false, lmp); - int seed = utils::inumeric(FLERR, arg[4], false, lmp); + int igroup = group->find(arg[3]); + if (igroup == -1) error->all(FLERR, "Could not find delete_atoms porosity group ID {}", arg[3]); + + auto region = domain->get_region_by_id(arg[4]); + if (!region && (strcmp(arg[4], "NULL") != 0)) + error->all(FLERR, "Could not find delete_atoms porosity region ID {}", arg[4]); + + int seed = utils::inumeric(FLERR, arg[5], false, lmp); options(narg - 5, &arg[5]); - auto random = new RanMars(lmp, seed + comm->me); + auto ranmars = new RanMars(lmp, seed + comm->me); // allocate and initialize deletion list @@ -438,21 +457,76 @@ void DeleteAtoms::delete_porosity(int narg, char **arg) memory->create(dlist, nlocal, "delete_atoms:dlist"); for (int i = 0; i < nlocal; i++) dlist[i] = 0; - // delete fraction of atoms which are in both group and region + // setup double **x = atom->x; int *mask = atom->mask; - + int groupbit = group->bitmask[igroup]; - if (iregion) iregion->prematch(); + if (region) region->prematch(); - for (int i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - if (iregion && !iregion->match(x[i][0], x[i][1], x[i][2])) continue; - if (random->uniform() <= porosity_fraction) dlist[i] = 1; + // delete approximate fraction of atoms in both group and region + + if (partial_style == FRACTION && !exactflag) { + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + if (ranmars->uniform() <= fraction) dlist[i] = 1; + } + + // delete exact fraction or count of atoms in both group and region + + } else { + double **x = atom->x; + int *mask = atom->mask; + + // count = number of atoms I own in both group and region + + int count = 0; + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + count++; + } + + // convert specified fraction to ncount + + bigint bcount = count; + bigint allcount; + MPI_Allreduce(&bcount,&allcount,1,MPI_LMP_BIGINT,MPI_SUM,world); + + if (partial_style == FRACTION) { + ncount = static_cast (fraction * allcount); + } else if (partial_style == COUNT) { + if (ncount > allcount) + error->all(FLERR,"Delete_atoms count exceeds eligible atoms"); + } + + // make selection + + int *flag = memory->create(flag,count,"delete_atoms:flag"); + int *work = memory->create(work,count,"delete_atoms:work"); + + ranmars->select_subset(ncount,count,flag,work); + + // set dlist for atom indices in flag + // flag vector from select_subset() is only for eligible atoms + + int j = 0; + for (int i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + if (flag[j]) dlist[i] = 1; + j++; + } + + memory->destroy(flag); + memory->destroy(work); } - delete random; + // delete RN generator + + delete ranmars; } /* ---------------------------------------------------------------------- diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 633cb5a9a0..0fbddf925c 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -38,7 +38,7 @@ class DeleteAtoms : public Command { void delete_group(int, char **); void delete_region(int, char **); void delete_overlap(int, char **); - void delete_porosity(int, char **); + void delete_partial(int, char **); void delete_variable(int, char **); void delete_bond(); From 773e3a87d99582023d0f15e02e2e9439762c50bf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 May 2022 00:47:05 -0400 Subject: [PATCH 03/31] add docs for create_atoms mesh --- doc/src/create_atoms.rst | 53 ++++++++++++++++++++++++++++------------ 1 file changed, 37 insertions(+), 16 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 84d176c38f..9b8194b9b7 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -11,7 +11,7 @@ Syntax create_atoms type style args keyword values ... * type = atom type (1-Ntypes) of atoms to create (offset for molecule creation) -* style = *box* or *region* or *single* or *random* +* style = *box* or *region* or *single* or *mesh* or *random* .. parsed-literal:: @@ -20,6 +20,8 @@ Syntax region-ID = particles will only be created if contained in the region *single* args = x y z x,y,z = coordinates of a single particle (distance units) + *mesh* args = STL-file + STL-file = file with triangle mesh in STL format *random* args = N seed region-ID N = number of particles to create seed = random # seed (positive integer) @@ -50,6 +52,8 @@ Syntax *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule + *radiusscale* value = factor + factor = scale factor for setting atom radius *overlap* value = Doverlap Doverlap = only insert if at least this distance from all existing atoms *maxtry* value = Ntry @@ -69,21 +73,22 @@ Examples create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos create_atoms 2 random 50 12345 NULL overlap 2.0 maxtry 50 + create_atoms 1 mesh funnel.stl units box radiusscale 1.5 Description """"""""""" This command creates atoms (or molecules) within the simulation box, -either on a lattice, or a single atom (or molecule), or a random -collection of atoms (or molecules). It is an alternative to reading -in atom coordinates explicitly via a :doc:`read_data ` or -:doc:`read_restart ` command. A simulation box must -already exist, which is typically created via the :doc:`create_box -` command. Before using this command, a lattice must also -be defined using the :doc:`lattice ` command, unless you -specify the *single* style with units = box or the *random* style. -For the remainder of this doc page, a created atom or molecule is -referred to as a "particle". +either on a lattice, or a single atom (or molecule), or from a triangle +mesh, or a random collection of atoms (or molecules). It is an +alternative to reading in atom coordinates explicitly via a +:doc:`read_data ` or :doc:`read_restart ` +command. A simulation box must already exist, which is typically +created via the :doc:`create_box ` command. Before using +this command, a lattice must also be defined using the :doc:`lattice +` command, unless you specify the *single* or *mesh* style with +units = box or the *random* style. For the remainder of this doc page, +a created atom or molecule is referred to as a "particle". If created particles are individual atoms, they are assigned the specified atom *type*, though this can be altered via the *basis* @@ -119,6 +124,13 @@ the specified coordinates. This can be useful for debugging purposes or to create a tiny system with a handful of particles at specified positions. +For the *mesh* style, a file with a triangle mesh in `STL format +`_ is read +and a particle is placed into the center of each triangle. If the atom +style in use allows to set a per-atom radius this radius is set to the +largest distance of any of the triangle vertices from its center. The +radius can be adjusted with the *radiussscale* option. + For the *random* style, *N* particles are added to the system at randomly generated coordinates, which can be useful for generating an amorphous system. The particles are created one by one using the @@ -316,6 +328,12 @@ the atoms around the rotation axis is consistent with the right-hand rule: if your right-hand's thumb points along *R*, then your fingers wrap around the axis in the direction of rotation. +The *radiusscale* keyword only applies to the *mesh* style and allows to +adjust the radius of created particles, provided this is supported by +the atom style. Its value is a scaling factor (default: 1.0) that is +applied to the radius inferred from the size of the individual triangles +in the triangle mesh that the particle corresponds to. + The *overlap* keyword only applies to the *random* style. It prevents newly created particles from being created closer than the specified *Doverlap* distance from any other particle. When the particles being @@ -424,9 +442,11 @@ values specified in the file read by the :doc:`molecule ` command. E.g. the file typically defines bonds (angles,etc) between atoms in the molecule, and can optionally define charges on each atom. -Note that the *sphere* atom style sets the default particle diameter -to 1.0 as well as the density. This means the mass for the particle -is not 1.0, but is PI/6 \* diameter\^3 = 0.5236. +Note that the *sphere* atom style sets the default particle diameter to +1.0 as well as the density. This means the mass for the particle is not +1.0, but is PI/6 \* diameter\^3 = 0.5236. When using the *mesh* style, +the particle diameter is adjusted from the size of the individual +triangles in the triangle mesh. Note that the *ellipsoid* atom style sets the default particle shape to (0.0 0.0 0.0) and the density to 1.0 which means it is a point @@ -460,5 +480,6 @@ Default The default for the *basis* keyword is that all created atoms are assigned the argument *type* as their atom type (when single atoms are -being created). The other defaults are *remap* = no, *rotate* = -random, *overlap* not checked, *maxtry* = 10, and *units* = lattice. +being created). The other defaults are *remap* = no, *rotate* = random, +*radiussscale* = 1.0, *overlap* not checked, *maxtry* = 10, and *units* += lattice. From 8079f014bc298748faa026ee49b496e8257be980 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 May 2022 00:47:35 -0400 Subject: [PATCH 04/31] final tweaks --- src/create_atoms.cpp | 53 ++++++++++++++++++++++---------------------- 1 file changed, 26 insertions(+), 27 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index a10b427f1a..19264c3b80 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -125,15 +125,7 @@ void CreateAtoms::command(int narg, char **arg) style = MESH; if (narg < 3) utils::missing_cmd_args(FLERR, "create_atoms mesh", error); meshfile = arg[2]; - if ((narg > 3) && (strcmp(arg[3], "radiusscale") == 0)) { - if (narg < 5) utils::missing_cmd_args(FLERR, "create_atoms mesh scale", error); - if (atom->radius_flag) - radiusscale = utils::numeric(FLERR, arg[4], false, lmp); - else - error->all(FLERR, "Must have atom attribute radius to set radiusscale factor"); - iarg = 5; - } else - iarg = 3; + iarg = 3; } else error->all(FLERR, "Unknown create_atoms command option {}", arg[1]); @@ -192,8 +184,9 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR, "Unknown create_atoms units option {}", arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "var") == 0) { - if (style == SINGLE) error->all(FLERR, "Illegal create_atoms command: " - "can't combine 'var' keyword with 'single' style!"); + if (style == SINGLE) + error->all(FLERR, + "Illegal create_atoms command: cannot use 'var' keyword with 'single' style!"); if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms var", error); delete[] vstr; vstr = utils::strdup(arg[iarg + 1]); @@ -246,7 +239,8 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR, "Illegal create_atoms subset settings"); iarg += 3; } else if (strcmp(arg[iarg], "overlap") == 0) { - if (style != RANDOM) error->all(FLERR, "Create_atoms overlap can only be used with random style"); + if (style != RANDOM) + error->all(FLERR, "Create_atoms overlap can only be used with random style"); if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); overlap = utils::numeric(FLERR, arg[iarg + 1], false, lmp); if (overlap <= 0) error->all(FLERR, "Illegal create_atoms overlap value: {}", overlap); @@ -257,7 +251,15 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR, "Create_atoms maxtry can only be used with random style"); if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); maxtry = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (maxtry <= 0) error->all(FLERR,"Illegal create_atoms command"); + if (maxtry <= 0) error->all(FLERR, "Illegal create_atoms command"); + iarg += 2; + } else if (strcmp(arg[iarg], "radiusscale") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radiusscale", error); + if (style != MESH) + error->all(FLERR, "Create_atoms radiusscale can only be used with mesh style"); + if (!atom->radius_flag) + error->all(FLERR, "Must have atom attribute radius to set radiusscale factor"); + radiusscale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else error->all(FLERR, "Illegal create_atoms command option {}", arg[iarg]); @@ -269,10 +271,8 @@ void CreateAtoms::command(int narg, char **arg) if ((ntype <= 0) || (ntype > atom->ntypes)) error->all(FLERR, "Invalid atom type in create_atoms command"); } else if (mode == MOLECULE) { - if (onemol->xflag == 0) - error->all(FLERR, "Create_atoms molecule must have coordinates"); - if (onemol->typeflag == 0) - error->all(FLERR, "Create_atoms molecule must have atom types"); + if (onemol->xflag == 0) error->all(FLERR, "Create_atoms molecule must have coordinates"); + if (onemol->typeflag == 0) error->all(FLERR, "Create_atoms molecule must have atom types"); if (ntype + onemol->ntypes <= 0 || ntype + onemol->ntypes > atom->ntypes) error->all(FLERR, "Invalid atom type in create_atoms mol command"); if (onemol->tag_require && !atom->tag_enable) @@ -293,7 +293,6 @@ void CreateAtoms::command(int narg, char **arg) if (scaleflag) error->all(FLERR, "Create_atoms mesh must use 'units box' option"); } - ranlatt = nullptr; if (subsetflag != NONE) ranlatt = new RanMars(lmp, subsetseed + comm->me); @@ -692,7 +691,7 @@ void CreateAtoms::add_random() if (overlapflag) { double odist = overlap; if (mode == MOLECULE) odist += onemol->molradius; - odistsq = odist*odist; + odistsq = odist * odist; } // random number generator, same for all procs @@ -740,7 +739,7 @@ void CreateAtoms::add_random() // insert Nrandom new atom/molecule into simulation box - int ntry,success; + int ntry, success; int ninsert = 0; for (int i = 0; i < nrandom; i++) { @@ -788,7 +787,7 @@ void CreateAtoms::add_random() dely = xone[1] - x[i][1]; delz = xone[2] - x[i][2]; domain->minimum_image(delx, dely, delz); - distsq = delx*delx + dely*dely + delz*delz; + distsq = delx * delx + dely * dely + delz * delz; if (distsq < odistsq) { reject = 1; break; @@ -891,8 +890,8 @@ void CreateAtoms::add_mesh(const char *filename, double radiusscale) throw TokenizerException("Error reading vertex", ""); vert[k][0] = utils::numeric(FLERR, values[1], false, lmp); - vert[k][1] = utils::numeric(FLERR, values[1], false, lmp); - vert[k][2] = utils::numeric(FLERR, values[1], false, lmp); + vert[k][1] = utils::numeric(FLERR, values[2], false, lmp); + vert[k][2] = utils::numeric(FLERR, values[3], false, lmp); } line = reader.next_line(1); @@ -905,7 +904,8 @@ void CreateAtoms::add_mesh(const char *filename, double radiusscale) // now we have a normal and three vertices ... proceed with adding triangle MathExtra::add3(vert[0], vert[1], center); - MathExtra::scaleadd3(1.0 / 3.0, center, vert[2], center); + MathExtra::add3(center, vert[2], coord); + MathExtra::scale3(1.0 / 3.0, coord, center); MathExtra::sub3(center, vert[0], coord); const double r1 = MathExtra::len3(coord); @@ -925,7 +925,7 @@ void CreateAtoms::add_mesh(const char *filename, double radiusscale) (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { atom->avec->create_atom(ntype, center); - if (atom->radius_flag) atom->radius[ilocal] = r * radiusscale; + if (atom->radius_flag) atom->radius[ilocal] = r; if (atom->molecule_flag) atom->molecule[ilocal] = molid; ilocal++; } @@ -1104,8 +1104,7 @@ void CreateAtoms::loop_lattice(int action) // if variable test specified, eval variable - if (varflag && vartest(x) == 0) - continue; + if (varflag && vartest(x) == 0) continue; // test if atom/molecule position is in my subbox From 71185b9f98a2cf1f0937929d25e6c6a8fedae8d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 May 2022 01:02:40 -0400 Subject: [PATCH 05/31] fix error message --- src/atom.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 8283dbfee6..8b3ab8c75d 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1722,7 +1722,7 @@ void Atom::set_mass(const char *file, int line, const char *str, int type_offset void Atom::set_mass(const char *file, int line, int itype, double value) { - if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style); + if (mass == nullptr) error->all(file,line, "Cannot set mass for atom style {}", atom_style); if (itype < 1 || itype > ntypes) error->all(file,line,"Invalid type {} for atom mass {}", itype, value); if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value); @@ -1738,7 +1738,7 @@ void Atom::set_mass(const char *file, int line, int itype, double value) void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg) { - if (mass == nullptr) error->all(file,line,"Cannot set atom mass for atom style", atom_style); + if (mass == nullptr) error->all(file,line, "Cannot set atom mass for atom style {}", atom_style); int lo,hi; utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error); From 905034893ce90f4ac91a7a174ce16d900e67683d Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 6 May 2022 14:15:41 -0600 Subject: [PATCH 06/31] finished testing of new delete_atoms options --- doc/src/delete_atoms.rst | 62 ++++++++++++++++++++++++++++------------ src/delete_atoms.cpp | 49 ++++++++++++++++++++----------- 2 files changed, 76 insertions(+), 35 deletions(-) diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index 325460c8d3..40ad2bffee 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -10,7 +10,7 @@ Syntax delete_atoms style args keyword value ... -* style = *group* or *region* or *overlap* or *porosity* or *variable* +* style = *group* or *region* or *overlap* or *partial* or *variable* .. parsed-literal:: @@ -20,11 +20,17 @@ Syntax cutoff = delete one atom from pairs of atoms within the cutoff (distance units) group1-ID = one atom in pair must be in this group group2-ID = other atom in pair must be in this group - *porosity* args = group-ID region-ID fraction seed + *partial* args = pstyle pvalue pflag group-ID region-ID seed + pstyle = *fraction* or *count* + for *fraction*: + pvalue = fraction (0.0 to 1.0) of eligible atoms to delete + pflag = 0 for approximate deletion, 1 for exact deletion + for *count*: + pvalue = number of eligible atoms to delete + pflag = 0 for warning if count > eligible atoms, 1 for error group-ID = group within which to perform deletions region-ID = region within which to perform deletions or NULL to only impose the group criterion - fraction = delete this fraction of atoms seed = random number seed (positive integer) *variable* args = variable-name @@ -46,16 +52,17 @@ Examples delete_atoms region sphere compress no delete_atoms overlap 0.3 all all delete_atoms overlap 0.5 solvent colloid - delete_atoms porosity all cube 0.1 482793 bond yes - delete_atoms porosity polymer cube 0.1 482793 bond yes + delete_atoms partial fraction 0.1 1 all cube 482793 bond yes + delete_atoms partial fraction 0.3 0 polymer NULL 482793 bond yes + delete_atoms partial count 500 0 ions NULL 482793 detele_atoms variable checkers Description """"""""""" -Delete the specified atoms. This command can be used to carve out -voids from a block of material or to delete created atoms that are too -close to each other (e.g. at a grain boundary). +Delete the specified atoms. This command can be used, for example, to +carve out voids from a block of material or to delete created atoms +that are too close to each other (e.g. at a grain boundary). For style *group*, all atoms belonging to the group are deleted. @@ -81,17 +88,32 @@ have occurred that no atom pairs within the cutoff will remain minimum number of atoms will be deleted, or that the same atoms will be deleted when running on different numbers of processors. -For style *porosity* a specified *fraction* of atoms are deleted which -are both in the specified group and within the specified region. The -region-ID can be specified as NULL to only impose the group criterion. -Likewise, specifying the group-ID as *all* will only impose the region -criterion. +For style *partial* a subset of eligible atoms are deleted. Which +atoms to delete are chosen randomly using the specified random number +*seed*. In all cases, which atoms are deleted may vary when running +on different numbers of processors. -For example, if fraction is 0.1, then 10% of the eligible atoms will -be deleted. The atoms to delete are chosen randomly. There is no -guarantee that the exact fraction of atoms will be deleted, or that -the same atoms will be deleted when running on different numbers of -processors. +For *pstyle* = *fraction*, the specified *pvalue* fraction (0.0 to +1.0) of eligible atoms are deleted. If *pflag* is set to 0, then the +number deleted will be approximate. If *pflag* is set to 1, then the +number deleted will be exactly the requested fraction, but for very +large systems the selection of deleted atoms may take longer to +calculate. + +For *pstyle* = *count*, the specified integer *pvalue* number of +eligible atoms are deleted. If *pflag* is set to 0, then if the +requested number is larger then the number of eligible atoms, a +warning is issued. If *pflag* is set to one, an error is triggered +and LAMMPS will exit. In both cases exactly the number of requested +atoms will be deleted (unless larger than eligible count). For very +large systems the selection of deleted atoms will require the same +time as *pstyle* = *fraction* with *pflag* = 1. + +Which atoms are eligible for deletion for style *partial* is +determined by the specified *group-ID* and *region-ID*. To be +eligible, an atom must be in both the specified group and region. If +*group-ID* = all, there is effectively no group criterion. If +*region-ID* is specified as NULL, no region criterion is imposed. For style *variable*, all atoms for which the atom-style variable with the given name evaluates to non-zero will be deleted. Additional atoms @@ -100,6 +122,10 @@ were deleted within the region; see the *mol* keyword discussion below. This option allows complex selections of atoms not covered by the other options listed above. +---------- + +Here is the meaning of the optional keywords. + If the *compress* keyword is set to *yes*, then after atoms are deleted, then atom IDs are re-assigned so that they run from 1 to the number of atoms in the system. Note that this is not done for diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index bcb81b08aa..991584d07b 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -419,35 +419,46 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) void DeleteAtoms::delete_partial(int narg, char **arg) { - if (narg < 5) utils::missing_cmd_args(FLERR, "delete_atoms portion", error); + if (narg < 7) utils::missing_cmd_args(FLERR, "delete_atoms partial", error); - int partial_style, exactflag; + int partial_style, exactflag, errorflag; bigint ncount; double fraction; if (strcmp(arg[1],"fraction") == 0) { partial_style = FRACTION; fraction = utils::numeric(FLERR, arg[2], false, lmp); - exactflag = 0; - } else if (strcmp(arg[1],"fraction/exact") == 0) { - partial_style = FRACTION; - fraction = utils::numeric(FLERR, arg[2], false, lmp); - exactflag = 1; + exactflag = utils::inumeric(FLERR, arg[3], false, lmp); + if (fraction < 0.0 || fraction > 1.0) + error->all(FLERR,"Delete atoms partial pvalue setting is invalid"); + if (exactflag != 0 && exactflag != 1) + error->all(FLERR,"Delete atoms partial pflag setting is invalid"); + } else if (strcmp(arg[1],"count") == 0) { partial_style = COUNT; ncount = utils::bnumeric(FLERR, arg[2], false, lmp); + errorflag = utils::inumeric(FLERR, arg[3], false, lmp); + if (ncount < 0) + error->all(FLERR,"Delete atoms partial pvalue setting is invalid"); + if (errorflag != 0 && errorflag != 1) + error->all(FLERR,"Delete atoms partial pflag setting is invalid"); exactflag = 1; + + } else { + error->all(FLERR,"Delete atoms partial pstyle setting is invalid"); } - int igroup = group->find(arg[3]); - if (igroup == -1) error->all(FLERR, "Could not find delete_atoms porosity group ID {}", arg[3]); + int igroup = group->find(arg[4]); + if (igroup == -1) + error->all(FLERR, "Could not find delete_atoms partial group ID {}", arg[4]); - auto region = domain->get_region_by_id(arg[4]); - if (!region && (strcmp(arg[4], "NULL") != 0)) - error->all(FLERR, "Could not find delete_atoms porosity region ID {}", arg[4]); + auto region = domain->get_region_by_id(arg[5]); + if (!region && (strcmp(arg[5], "NULL") != 0)) + error->all(FLERR, "Could not find delete_atoms partial region ID {}", arg[5]); - int seed = utils::inumeric(FLERR, arg[5], false, lmp); - options(narg - 5, &arg[5]); + int seed = utils::inumeric(FLERR, arg[6], false, lmp); + + options(narg - 7, &arg[7]); auto ranmars = new RanMars(lmp, seed + comm->me); @@ -480,7 +491,7 @@ void DeleteAtoms::delete_partial(int narg, char **arg) double **x = atom->x; int *mask = atom->mask; - // count = number of atoms I own in both group and region + // count = number of atoms this proc owns in both group and region int count = 0; for (int i = 0; i < nlocal; i++) { @@ -498,8 +509,12 @@ void DeleteAtoms::delete_partial(int narg, char **arg) if (partial_style == FRACTION) { ncount = static_cast (fraction * allcount); } else if (partial_style == COUNT) { - if (ncount > allcount) - error->all(FLERR,"Delete_atoms count exceeds eligible atoms"); + if (ncount > allcount) { + if (errorflag == 1) + error->all(FLERR,"Delete_atoms count exceeds eligible atoms"); + else if (comm->me == 0) + error->warning(FLERR,"Delete_atoms count exceeds eligible atoms"); + } } // make selection From 559dc681975e136d4287e57d2a366e1ceed2d527 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 May 2022 15:40:25 -0400 Subject: [PATCH 07/31] implement revised algorithm with recursion --- src/create_atoms.cpp | 135 ++++++++++++++++++++++++++++++++----------- src/create_atoms.h | 1 + 2 files changed, 101 insertions(+), 35 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 19264c3b80..506b718ae6 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -335,7 +335,7 @@ void CreateAtoms::command(int narg, char **arg) // lattice to box, but not consistent with other uses of units=lattice // triclinic remapping occurs in add_single() - if (style == BOX || style == REGION) { + if ((style == BOX) || (style == REGION) || (style == MESH)) { if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice"); } else if (scaleflag == 1) { xone[0] *= domain->lattice->xlattice; @@ -834,16 +834,100 @@ void CreateAtoms::add_random() delete random; } +/* ---------------------------------------------------------------------- + add atom at center of triangle + or split into two halves along the longest side and recurse +------------------------------------------------------------------------- */ + +int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double radiusscale) +{ + const double xlat = domain->lattice->xlattice; + double center[3], temp[3]; + + MathExtra::add3(vert[0], vert[1], center); + MathExtra::add3(center, vert[2], temp); + MathExtra::scale3(1.0 / 3.0, temp, center); + + MathExtra::sub3(center, vert[0], temp); + const double r1 = MathExtra::len3(temp); + MathExtra::sub3(center, vert[1], temp); + const double r2 = MathExtra::len3(temp); + MathExtra::sub3(center, vert[2], temp); + const double r3 = MathExtra::len3(temp); + const double rmin = MIN(MIN(r1, r2), r3); + const double rmax = MAX(MAX(r1, r2), r3); + + // if the triangle is too large, split it in half along the longest side and recurse + // + // the triangle is considered too large if either the shortest vertex distance from the + // center is larger than lattice parameter or the ratio between longest and shortest is + // larger than 2.0 *and* the longest distance from the center is larger than lattice parameter + + int ilocal = 0; + if ((rmin >= xlat) || ((rmax / rmin >= 1.5) && (rmax >= xlat))) { + double vert1[3][3], vert2[3][3], side[3][3]; + + // determine side vectors and longest side + MathExtra::sub3(vert[0], vert[1], side[0]); + MathExtra::sub3(vert[1], vert[2], side[1]); + MathExtra::sub3(vert[2], vert[0], side[2]); + + const double l1 = MathExtra::len3(side[0]); + const double l2 = MathExtra::len3(side[1]); + const double l3 = MathExtra::len3(side[2]); + + int isplit = 0; + if (l1 < l2) { + isplit = 1; + if (l2 < l3) isplit = 2; + } else { + if (l1 < l3) isplit = 2; + } + + MathExtra::scaleadd3(-0.5, side[isplit], vert[isplit], temp); + int inext = (isplit + 1) % 3; + + // create two new triangles + for (int i = 0; i < 3; ++i) { + for (int j = 0; j < 3; ++j) { + vert1[i][j] = vert2[i][j] = vert[i][j]; + vert1[isplit][j] = temp[j]; + vert2[inext][j] = temp[j]; + } + } + + ilocal = add_tricenter(vert1, molid, radiusscale); + ilocal += add_tricenter(vert2, molid, radiusscale); + } else { + + /* + * if atom/molecule is in my subbox, create it + * ... use x to hold triangle center + * ... radius is the mmaximal distance from triangle center to all vertices + */ + + if ((center[0] >= sublo[0]) && (center[0] < subhi[0]) && (center[1] >= sublo[1]) && + (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { + + atom->avec->create_atom(ntype, center); + if (atom->radius_flag) atom->radius[ilocal] = xlat * radiusscale; + if (atom->molecule_flag) atom->molecule[ilocal] = molid; + ++ilocal; + } + } + return ilocal; +} + /* ---------------------------------------------------------------------- add atoms at center of triangulated mesh ------------------------------------------------------------------------- */ void CreateAtoms::add_mesh(const char *filename, double radiusscale) { - double vert[3][3], center[3], coord[3]; + double vert[3][3]; tagint *mol = atom->molecule; int nlocal_previous = atom->nlocal; - int ilocal = nlocal_previous; + bigint atomlocal = 0, atomall = 0, ntriangle = 0; // find next molecule ID, if available tagint molid = 0; @@ -864,8 +948,9 @@ void CreateAtoms::add_mesh(const char *filename, double radiusscale) if (!line || !utils::strmatch(line, "^solid")) throw TokenizerException("Invalid triangles file format", ""); + line += 6; if (comm->me == 0) - utils::logmesg(lmp, " reading STL object '{}' from {}\n", utils::trim(line + 6), filename); + utils::logmesg(lmp, "Reading STL object {} from file {}\n", utils::trim(line), filename); while ((line = reader.next_line())) { @@ -875,9 +960,6 @@ void CreateAtoms::add_mesh(const char *filename, double radiusscale) if ((values.size() != 5) || !utils::strmatch(values[0], "^facet")) break; // ignore normal - coord[0] = utils::numeric(FLERR, values[2], false, lmp); - coord[1] = utils::numeric(FLERR, values[3], false, lmp); - coord[2] = utils::numeric(FLERR, values[4], false, lmp); line = reader.next_line(2); if (!line || !utils::strmatch(line, "^ *outer *loop")) @@ -901,38 +983,21 @@ void CreateAtoms::add_mesh(const char *filename, double radiusscale) if (!line || !utils::strmatch(line, "^ *endfacet")) throw TokenizerException("Error reading endfacet", ""); - // now we have a normal and three vertices ... proceed with adding triangle - - MathExtra::add3(vert[0], vert[1], center); - MathExtra::add3(center, vert[2], coord); - MathExtra::scale3(1.0 / 3.0, coord, center); - - MathExtra::sub3(center, vert[0], coord); - const double r1 = MathExtra::len3(coord); - MathExtra::sub3(center, vert[1], coord); - const double r2 = MathExtra::len3(coord); - MathExtra::sub3(center, vert[2], coord); - const double r3 = MathExtra::len3(coord); - const double r = MAX(MAX(r1, r2), r3) * radiusscale; - - /* - * if atom/molecule is in my subbox, create it - * ... use x to hold triangle center - * ... radius is the mmaximal distance from triangle center to all vertices - */ - - if ((center[0] >= sublo[0]) && (center[0] < subhi[0]) && (center[1] >= sublo[1]) && - (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { - - atom->avec->create_atom(ntype, center); - if (atom->radius_flag) atom->radius[ilocal] = r; - if (atom->molecule_flag) atom->molecule[ilocal] = molid; - ilocal++; - } + // now we have three vertices ... proceed with adding atom in center of triangle + // or splitting recursively into halves as needed to get the desired density + ++ntriangle; + atomlocal += add_tricenter(vert, molid, radiusscale); } } catch (std::exception &e) { error->all(FLERR, "Error reading triangles from file {}: {}", filename, e.what()); } + + if (ntriangle > 0) { + MPI_Allreduce(&atomlocal, &atomall, 1, MPI_LMP_BIGINT, MPI_SUM, world); + double ratio = (double) atomall / (double) ntriangle; + if (comm->me == 0) + utils::logmesg(lmp, " read {} triangles with {:.2f} atoms per triangle\n", ntriangle, ratio); + } } /* ---------------------------------------------------------------------- diff --git a/src/create_atoms.h b/src/create_atoms.h index bcc9f659dc..6062f19a5f 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -65,6 +65,7 @@ class CreateAtoms : public Command { void add_single(); void add_random(); void add_mesh(const char *, double); + int add_tricenter(const double [3][3], tagint, double); void add_lattice(); void loop_lattice(int); void add_molecule(double *); From 6722d3fb00113ce2ca4359351b1133278de751ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 May 2022 16:24:46 -0400 Subject: [PATCH 08/31] add simple STL binary to ASCII converter (based on Wikipedia specs) --- cmake/Modules/Tools.cmake | 3 ++ doc/src/Tools.rst | 22 +++++++++ tools/Makefile | 5 +- tools/README | 1 + tools/stl_bin2txt.cpp | 99 +++++++++++++++++++++++++++++++++++++++ 5 files changed, 129 insertions(+), 1 deletion(-) create mode 100644 tools/stl_bin2txt.cpp diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index c3b0a0771d..d2758f1f24 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -3,6 +3,9 @@ if(BUILD_TOOLS) target_compile_definitions(binary2txt PRIVATE -DLAMMPS_${LAMMPS_SIZES}) install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR}) + add_executable(stl_bin2txt ${LAMMPS_TOOLS_DIR}/stl_bin2txt.cpp) + install(TARGETS stl_bin2txt DESTINATION ${CMAKE_INSTALL_BINDIR}) + include(CheckGeneratorSupport) if(CMAKE_GENERATOR_SUPPORT_FORTRAN) include(CheckLanguage) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 558824a81b..6330925844 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -56,6 +56,7 @@ Pre-processing tools * :ref:`moltemplate ` * :ref:`msi2lmp ` * :ref:`polybond ` + * :ref:`stl_bin2txt ` Post-processing tools @@ -1017,6 +1018,27 @@ For more details please see the README.md file in that folder. ---------- +.. _stlconvert: + +stl_bin2txt tool +---------------- + +The file stl_bin2txt.cpp converts binary STL files - like they are frequently +offered for download on the web - into ASCII format STL files that LAMMPS +can read with the :doc:`create_atoms mesh ` or the +:doc:`fix smd/wall_surface` commands. The syntax for running the tool is + +.. code-block:: bash + + stl_bin2txt infile.stl outfile.stl + +which creates outfile.stl from infile.stl. This tool must be compiled +on a platform compatible with the byteordering that was used to create +the binary file. This usually is a so-called little endian hardware +(like x86). + +---------- + .. _swig: SWIG interface diff --git a/tools/Makefile b/tools/Makefile index cd3c5756ae..ca2acc4c40 100644 --- a/tools/Makefile +++ b/tools/Makefile @@ -5,7 +5,7 @@ # all: - $(MAKE) binary2txt chain micelle2d + $(MAKE) binary2txt chain micelle2d stl_bin2txt binary2txt: binary2txt.o g++ -g binary2txt.o -o binary2txt @@ -19,6 +19,9 @@ micelle2d: micelle2d.o thermo_extract: thermo_extract.o gcc -g thermo_extract.o -o thermo_extract +stl_bin2txt: stl_bin2txt.o + g++ -g stl_bin2txt.o -o stl_bin2txt + clean: rm binary2txt chain micelle2d rm thermo_extract diff --git a/tools/README b/tools/README index 22e50b55fe..f53197bd18 100644 --- a/tools/README +++ b/tools/README @@ -46,6 +46,7 @@ replica tool to reorder LAMMPS replica trajectories according to singularity Singularity container descriptions suitable for LAMMPS development smd convert Smooth Mach Dynamics triangles to VTK spin perform a cubic polynomial interpolation of a GNEB MEP +stl_bin2txt convert binary STL files to ASCII swig Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface valgrind suppression files for use with valgrind's memcheck tool vim add-ons to VIM editor for editing LAMMPS input scripts diff --git a/tools/stl_bin2txt.cpp b/tools/stl_bin2txt.cpp new file mode 100644 index 0000000000..0c042ec975 --- /dev/null +++ b/tools/stl_bin2txt.cpp @@ -0,0 +1,99 @@ +/* ----------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ + Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------ */ + +// Convert a binary STL file to ASCII format +// Contributing author: Axel Kohlmeyer, Temple U, akohlmey at gmail.com +// +// Specs of the format taken from: https://en.wikipedia.org/wiki/STL_(file_format) + +#include +#include +#include +#include + +int main(int argc, char **argv) +{ + FILE *in, *out; + char title[80]; + float normal[3], vert1[3], vert2[3], vert3[3]; + uint32_t ntriangles; + size_t count; + uint16_t attributes; + + if (argc != 3) { + printf("Usage: %s \n", argv[0]); + return 1; + } + + in = fopen(argv[1], "rb"); + if (!in) { + printf("Error opening input file %s: %s\n", argv[1], strerror(errno)); + return 2; + } + out = fopen(argv[2], "w"); + if (!out) { + printf("Error opening output file %s: %s\n", argv[1], strerror(errno)); + return 3; + } + + /* read header */ + count = fread(title, sizeof(char), sizeof(title), in); + if (count != sizeof(title)) { + printf("Error reading binary STL header: %s\n", strerror(errno)); + return 4; + } + count = strlen(title); + if (count == 0) snprintf(title, 80, "STL object from file %s", argv[1]); + + /* read triangle count */ + count = fread(&ntriangles, sizeof(uint32_t), 1, in); + if (count != 1) { + printf("Error reading binary STL triangle count: %s\n", strerror(errno)); + return 5; + } + + /* write header */ + printf("Converting: %s with %u triangles\n", title, ntriangles); + fprintf(out, "solid %s\n", title); + + /* loop over triangles */ + for (uint32_t i = 0; i < ntriangles; ++i) { + count = fread(normal, sizeof(float), 3, in); + count += fread(vert1, sizeof(float), 3, in); + count += fread(vert2, sizeof(float), 3, in); + count += fread(vert3, sizeof(float), 3, in); + if (count != 12) { + printf("Error reading binary STL vertices: %s\n", strerror(errno)); + return 6; + } + count = fread(&attributes, sizeof(uint16_t), 1, in); + if (count != 1) { + printf("Error reading binary STL facet attributes: %s\n", strerror(errno)); + return 7; + } + fprintf(out, " facet normal %e %e %e\n", normal[0], normal[1], normal[2]); + fputs(" outer loop\n", out); + fprintf(out, " vertex %e %e %e\n", vert1[0], vert1[1], vert1[2]); + fprintf(out, " vertex %e %e %e\n", vert2[0], vert2[1], vert2[2]); + fprintf(out, " vertex %e %e %e\n", vert3[0], vert3[1], vert3[2]); + fputs(" endloop\n endfacet\n", out); + if (ferror(out)) { + printf("Error writing text STL facet: %s\n", strerror(errno)); + return 7; + } + } + fprintf(out, "endsolid %s\n", title); + fclose(in); + fclose(out); + return 0; +} From bcfb6734f3aaee1a1e5c81e87af1492da4c8a405 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 May 2022 16:27:03 -0400 Subject: [PATCH 09/31] use average vertex distance from center as particle radius --- src/create_atoms.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 506b718ae6..084e746a54 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -856,6 +856,7 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad const double r3 = MathExtra::len3(temp); const double rmin = MIN(MIN(r1, r2), r3); const double rmax = MAX(MAX(r1, r2), r3); + const double ravg = 1.0 / 3.0 * (r1 + r2 + r3); // if the triangle is too large, split it in half along the longest side and recurse // @@ -910,7 +911,7 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { atom->avec->create_atom(ntype, center); - if (atom->radius_flag) atom->radius[ilocal] = xlat * radiusscale; + if (atom->radius_flag) atom->radius[ilocal] = ravg * radiusscale; if (atom->molecule_flag) atom->molecule[ilocal] = molid; ++ilocal; } From 60b9fd2db81537568aea636f1b9c232fd9c36f4a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 May 2022 17:08:22 -0400 Subject: [PATCH 10/31] minor tweaks simplify algorithm --- doc/src/Tools.rst | 11 +++---- doc/src/create_atoms.rst | 24 ++++++++++----- doc/utils/sphinx-config/false_positives.txt | 1 + src/create_atoms.cpp | 33 ++++++++++----------- 4 files changed, 38 insertions(+), 31 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 6330925844..ef403daa84 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -1023,17 +1023,18 @@ For more details please see the README.md file in that folder. stl_bin2txt tool ---------------- -The file stl_bin2txt.cpp converts binary STL files - like they are frequently -offered for download on the web - into ASCII format STL files that LAMMPS -can read with the :doc:`create_atoms mesh ` or the -:doc:`fix smd/wall_surface` commands. The syntax for running the tool is +The file stl_bin2txt.cpp converts binary STL files - like they are +frequently offered for download on the web - into ASCII format STL files +that LAMMPS can read with the :doc:`create_atoms mesh ` or +the :doc:`fix smd/wall_surface ` commands. The syntax +for running the tool is .. code-block:: bash stl_bin2txt infile.stl outfile.stl which creates outfile.stl from infile.stl. This tool must be compiled -on a platform compatible with the byteordering that was used to create +on a platform compatible with the byte-ordering that was used to create the binary file. This usually is a so-called little endian hardware (like x86). diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 9b8194b9b7..c01f6ba704 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -21,7 +21,7 @@ Syntax *single* args = x y z x,y,z = coordinates of a single particle (distance units) *mesh* args = STL-file - STL-file = file with triangle mesh in STL format + STL-file = file with triangle mesh in ASCII STL format *random* args = N seed region-ID N = number of particles to create seed = random # seed (positive integer) @@ -73,7 +73,7 @@ Examples create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos create_atoms 2 random 50 12345 NULL overlap 2.0 maxtry 50 - create_atoms 1 mesh funnel.stl units box radiusscale 1.5 + create_atoms 1 mesh funnel.stl units box radiusscale 1.1 Description """"""""""" @@ -86,7 +86,7 @@ alternative to reading in atom coordinates explicitly via a command. A simulation box must already exist, which is typically created via the :doc:`create_box ` command. Before using this command, a lattice must also be defined using the :doc:`lattice -` command, unless you specify the *single* or *mesh* style with +` command, unless you specify the *single* style with units = box or the *random* style. For the remainder of this doc page, a created atom or molecule is referred to as a "particle". @@ -124,12 +124,20 @@ the specified coordinates. This can be useful for debugging purposes or to create a tiny system with a handful of particles at specified positions. -For the *mesh* style, a file with a triangle mesh in `STL format +For the *mesh* style, a file with a triangle mesh in `ASCII STL format `_ is read -and a particle is placed into the center of each triangle. If the atom -style in use allows to set a per-atom radius this radius is set to the -largest distance of any of the triangle vertices from its center. The -radius can be adjusted with the *radiussscale* option. +and one or more particles are placed into the area of each triangle. +Binary STL files (e.g. as frequently offered for 3d-printing) can be +converted to ASCII with the :ref:`stl_bin2txt tool `. The +use of the *units box* option is required and also a :doc:`lattice +` must be defined. A particle is created at the center of the +triangle unless the average distance of the triangle vertices from its +center is larger than the lattice spacing in x direction. In that case +the triangle is split into two halves along the its longest side and +each of those two triangles considered for particle insertion. If the +atom style in use allows to set a per-atom radius this radius is set to +the average distance of the triangle vertices from its center times the +value of the *radiussscale* keyword (default: 1.0). For the *random* style, *N* particles are added to the system at randomly generated coordinates, which can be useful for generating an diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index a1db9502fc..4f26232bd8 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3216,6 +3216,7 @@ Stesmans stiffnesses Stillinger stk +stl stochastically stochasticity Stockmayer diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 084e746a54..9dd3f0e153 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -41,12 +41,14 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::MY_2PI; +using MathConst::MY_PI; +using MathConst::THIRD; -#define BIG 1.0e30 -#define EPSILON 1.0e-6 -#define LB_FACTOR 1.1 -#define DEFAULT_MAXTRY 1000 +static constexpr double BIG = 1.0e30; +static constexpr double EPSILON = 1.0e-6; +static constexpr double LB_FACTOR = 1.1; +static constexpr int DEFAULT_MAXTRY = 1000; enum { BOX, REGION, SINGLE, RANDOM, MESH }; enum { ATOM, MOLECULE }; @@ -846,26 +848,21 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad MathExtra::add3(vert[0], vert[1], center); MathExtra::add3(center, vert[2], temp); - MathExtra::scale3(1.0 / 3.0, temp, center); + MathExtra::scale3(THIRD, temp, center); MathExtra::sub3(center, vert[0], temp); - const double r1 = MathExtra::len3(temp); + double ravg = MathExtra::len3(temp); MathExtra::sub3(center, vert[1], temp); - const double r2 = MathExtra::len3(temp); + ravg += MathExtra::len3(temp); MathExtra::sub3(center, vert[2], temp); - const double r3 = MathExtra::len3(temp); - const double rmin = MIN(MIN(r1, r2), r3); - const double rmax = MAX(MAX(r1, r2), r3); - const double ravg = 1.0 / 3.0 * (r1 + r2 + r3); + ravg += MathExtra::len3(temp); + ravg *= THIRD; - // if the triangle is too large, split it in half along the longest side and recurse - // - // the triangle is considered too large if either the shortest vertex distance from the - // center is larger than lattice parameter or the ratio between longest and shortest is - // larger than 2.0 *and* the longest distance from the center is larger than lattice parameter + // if the average distance of the vertices from the center is larger than the + // lattice parameter, the triangle is split it in half along its longest side int ilocal = 0; - if ((rmin >= xlat) || ((rmax / rmin >= 1.5) && (rmax >= xlat))) { + if (ravg > xlat) { double vert1[3][3], vert2[3][3], side[3][3]; // determine side vectors and longest side From e9b1ca16a333b9d13090b639a1c681d599e836b6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 May 2022 21:24:08 -0400 Subject: [PATCH 11/31] correctly initialize radius and molecule id --- src/create_atoms.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 9dd3f0e153..f409d667c0 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -908,8 +908,9 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { atom->avec->create_atom(ntype, center); - if (atom->radius_flag) atom->radius[ilocal] = ravg * radiusscale; - if (atom->molecule_flag) atom->molecule[ilocal] = molid; + int idx = atom->nlocal-1; + if (atom->radius_flag) atom->radius[idx] = ravg * radiusscale; + if (atom->molecule_flag) atom->molecule[idx] = molid; ++ilocal; } } From e0bb27dbb2e62de39375ea597a3fa0017fae6a9e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 May 2022 23:04:34 -0400 Subject: [PATCH 12/31] make radscale and radthresh class members --- doc/src/dump_image.rst | 2 +- src/create_atoms.cpp | 42 +++++++++++++++++++++++++----------------- src/create_atoms.h | 5 +++-- 3 files changed, 29 insertions(+), 20 deletions(-) diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 9b8c7febf4..0aeab34f60 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -44,7 +44,7 @@ Syntax color = *type* bflag1,bflag2 = 2 numeric flags to affect how bodies are drawn *fix* = fixID color fflag1 fflag2 - fixID = ID of fix that generates objects to dray + fixID = ID of fix that generates objects to draw color = *type* fflag1,fflag2 = 2 numeric flags to affect how fix objects are drawn *size* values = width height = size of images diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index f409d667c0..ad75284498 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -86,7 +86,7 @@ void CreateAtoms::command(int narg, char **arg) ntype = utils::inumeric(FLERR, arg[0], false, lmp); const char *meshfile; - double radiusscale = 1.0; + radthresh = 1.0; int iarg; if (strcmp(arg[1], "box") == 0) { style = BOX; @@ -146,6 +146,8 @@ void CreateAtoms::command(int narg, char **arg) int subsetseed; overlapflag = 0; maxtry = DEFAULT_MAXTRY; + radscale = 1.0; + radthresh = domain->lattice->xlattice; nbasis = domain->lattice->nbasis; basistype = new int[nbasis]; @@ -255,13 +257,19 @@ void CreateAtoms::command(int narg, char **arg) maxtry = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (maxtry <= 0) error->all(FLERR, "Illegal create_atoms command"); iarg += 2; - } else if (strcmp(arg[iarg], "radiusscale") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radiusscale", error); + } else if (strcmp(arg[iarg], "radscale") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radscale", error); if (style != MESH) - error->all(FLERR, "Create_atoms radiusscale can only be used with mesh style"); + error->all(FLERR, "Create_atoms radscale can only be used with mesh style"); if (!atom->radius_flag) - error->all(FLERR, "Must have atom attribute radius to set radiusscale factor"); - radiusscale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + error->all(FLERR, "Must have atom attribute radius to set radscale factor"); + radscale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; + } else if (strcmp(arg[iarg], "radthresh") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radthresh", error); + if (style != MESH) + error->all(FLERR, "Create_atoms radthresh can only be used with mesh style"); + radthresh = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else error->all(FLERR, "Illegal create_atoms command option {}", arg[iarg]); @@ -437,7 +445,7 @@ void CreateAtoms::command(int narg, char **arg) else if (style == RANDOM) add_random(); else if (style == MESH) - add_mesh(meshfile, radiusscale); + add_mesh(meshfile); else add_lattice(); @@ -841,9 +849,8 @@ void CreateAtoms::add_random() or split into two halves along the longest side and recurse ------------------------------------------------------------------------- */ -int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double radiusscale) +int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid) { - const double xlat = domain->lattice->xlattice; double center[3], temp[3]; MathExtra::add3(vert[0], vert[1], center); @@ -862,14 +869,15 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad // lattice parameter, the triangle is split it in half along its longest side int ilocal = 0; - if (ravg > xlat) { + if (ravg > radthresh) { double vert1[3][3], vert2[3][3], side[3][3]; - // determine side vectors and longest side + // determine side vectors MathExtra::sub3(vert[0], vert[1], side[0]); MathExtra::sub3(vert[1], vert[2], side[1]); MathExtra::sub3(vert[2], vert[0], side[2]); + // determine longest side const double l1 = MathExtra::len3(side[0]); const double l2 = MathExtra::len3(side[1]); const double l3 = MathExtra::len3(side[2]); @@ -894,8 +902,8 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad } } - ilocal = add_tricenter(vert1, molid, radiusscale); - ilocal += add_tricenter(vert2, molid, radiusscale); + ilocal = add_tricenter(vert1, molid); + ilocal += add_tricenter(vert2, molid); } else { /* @@ -908,8 +916,8 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { atom->avec->create_atom(ntype, center); - int idx = atom->nlocal-1; - if (atom->radius_flag) atom->radius[idx] = ravg * radiusscale; + int idx = atom->nlocal - 1; + if (atom->radius_flag) atom->radius[idx] = ravg * radscale; if (atom->molecule_flag) atom->molecule[idx] = molid; ++ilocal; } @@ -921,7 +929,7 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad add atoms at center of triangulated mesh ------------------------------------------------------------------------- */ -void CreateAtoms::add_mesh(const char *filename, double radiusscale) +void CreateAtoms::add_mesh(const char *filename) { double vert[3][3]; tagint *mol = atom->molecule; @@ -985,7 +993,7 @@ void CreateAtoms::add_mesh(const char *filename, double radiusscale) // now we have three vertices ... proceed with adding atom in center of triangle // or splitting recursively into halves as needed to get the desired density ++ntriangle; - atomlocal += add_tricenter(vert, molid, radiusscale); + atomlocal += add_tricenter(vert, molid); } } catch (std::exception &e) { error->all(FLERR, "Error reading triangles from file {}: {}", filename, e.what()); diff --git a/src/create_atoms.h b/src/create_atoms.h index 6062f19a5f..f9d96f24a3 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -41,6 +41,7 @@ class CreateAtoms : public Command { double subsetfrac; int *basistype; double xone[3], quatone[4]; + double radthresh, radscale; int varflag, vvar, xvar, yvar, zvar; char *vstr, *xstr, *ystr, *zstr; @@ -64,8 +65,8 @@ class CreateAtoms : public Command { void add_single(); void add_random(); - void add_mesh(const char *, double); - int add_tricenter(const double [3][3], tagint, double); + void add_mesh(const char *); + int add_tricenter(const double [3][3], tagint); void add_lattice(); void loop_lattice(int); void add_molecule(double *); From 9ec35f02353d12348b4b7ae66a6aa1deeac47818 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 8 May 2022 19:14:06 -0400 Subject: [PATCH 13/31] update docs to match the latest code --- doc/src/create_atoms.rst | 33 +++++++++++++++++++-------------- 1 file changed, 19 insertions(+), 14 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index c01f6ba704..3edbe46444 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -49,11 +49,13 @@ Syntax *set* values = dim name dim = *x* or *y* or *z* name = name of variable to set with x, y, or z atom position + *radscale* value = factor + factor = scale factor for setting atom radius + *radthresh* value = radius (distance units) + radius = threshold value for *mesh* to determine when to split triangles *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule - *radiusscale* value = factor - factor = scale factor for setting atom radius *overlap* value = Doverlap Doverlap = only insert if at least this distance from all existing atoms *maxtry* value = Ntry @@ -73,7 +75,7 @@ Examples create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos create_atoms 2 random 50 12345 NULL overlap 2.0 maxtry 50 - create_atoms 1 mesh funnel.stl units box radiusscale 1.1 + create_atoms 1 mesh funnel.stl units box radscale 0.9 radthresh 4.0 Description """"""""""" @@ -129,15 +131,18 @@ For the *mesh* style, a file with a triangle mesh in `ASCII STL format and one or more particles are placed into the area of each triangle. Binary STL files (e.g. as frequently offered for 3d-printing) can be converted to ASCII with the :ref:`stl_bin2txt tool `. The -use of the *units box* option is required and also a :doc:`lattice -` must be defined. A particle is created at the center of the -triangle unless the average distance of the triangle vertices from its -center is larger than the lattice spacing in x direction. In that case -the triangle is split into two halves along the its longest side and -each of those two triangles considered for particle insertion. If the -atom style in use allows to set a per-atom radius this radius is set to -the average distance of the triangle vertices from its center times the -value of the *radiussscale* keyword (default: 1.0). +use of the *units box* option is required. A particle is created at the +center of the triangle unless the average distance of the triangle +vertices from its center is larger than the *radthresh* value. This +value defaults to the lattice spacing in x direction, but can be set as +an optional keyword. In case the triangle size is over the threshold, +it is split into two halves along the its longest side and each of those +two triangles considered for particle insertion. This operation is +repeated recursively until the condition is met. There will be at least +one sphere per triangle. If the atom style in use allows to set a +per-atom radius this radius is set to the average distance of the +triangle vertices from its center times the value of the *radscale* +keyword (default: 1.0). For the *random* style, *N* particles are added to the system at randomly generated coordinates, which can be useful for generating an @@ -489,5 +494,5 @@ Default The default for the *basis* keyword is that all created atoms are assigned the argument *type* as their atom type (when single atoms are being created). The other defaults are *remap* = no, *rotate* = random, -*radiussscale* = 1.0, *overlap* not checked, *maxtry* = 10, and *units* -= lattice. +*radscale* = 1.0, *radthresh* = x-lattice spacing, *overlap* not +checked, *maxtry* = 10, and *units* = lattice. From 1660bae22a252eadbf535b1dc7c8667a161f9f43 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 8 May 2022 21:15:32 -0400 Subject: [PATCH 14/31] add examples import one image to manual --- doc/src/create_atoms.rst | 5 + doc/src/img/marble_race.jpg | Bin 0 -> 40294 bytes examples/README | 1 + examples/mesh/in.marble_race | 43 ++++++ examples/mesh/in.mesh_box | 48 ++++++ examples/mesh/log.8May22.marble_race.g++.1 | 156 ++++++++++++++++++++ examples/mesh/log.8May22.marble_race.g++.4 | 163 +++++++++++++++++++++ examples/mesh/log.8May22.mesh_box.g++.1 | 146 ++++++++++++++++++ examples/mesh/log.8May22.mesh_box.g++.4 | 146 ++++++++++++++++++ examples/mesh/open_box.stl | 72 +++++++++ examples/mesh/race_track.stl | 1 + 11 files changed, 781 insertions(+) create mode 100644 doc/src/img/marble_race.jpg create mode 100644 examples/mesh/in.marble_race create mode 100644 examples/mesh/in.mesh_box create mode 100644 examples/mesh/log.8May22.marble_race.g++.1 create mode 100644 examples/mesh/log.8May22.marble_race.g++.4 create mode 100644 examples/mesh/log.8May22.mesh_box.g++.1 create mode 100644 examples/mesh/log.8May22.mesh_box.g++.4 create mode 100644 examples/mesh/open_box.stl create mode 120000 examples/mesh/race_track.stl diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 3edbe46444..c32a1510ee 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -126,6 +126,11 @@ the specified coordinates. This can be useful for debugging purposes or to create a tiny system with a handful of particles at specified positions. +.. figure:: img/marble_race.jpg + :figwidth: 33% + :align: right + :target: _images/marble_race.jpg + For the *mesh* style, a file with a triangle mesh in `ASCII STL format `_ is read and one or more particles are placed into the area of each triangle. diff --git a/doc/src/img/marble_race.jpg b/doc/src/img/marble_race.jpg new file mode 100644 index 0000000000000000000000000000000000000000..f3d238e0f25140ae295f7f983c4f0f29cb3d0c5a GIT binary patch literal 40294 zcmeFYXH-*NxA+@+5$R|G0fGtAm2N^4P`Y#oy-4qn&_R$QC>ToUVCcQ~E=uoBs#NJn zRjE?MKkqqr+kVbU)mcG1tf*YmJ>T*WQ_H&flEt@7KR80BU7P>>DGCiow>zwH1TQv5*tUj%p$0QfX` z1T=Vmy8*1Xt3ibKUk&hoH9UL*LLy=kQZn*8w-f5A0r+?X1o(smL_~yyx3dFo#{q;i zM6_%IGQ@P6FG(Jt=mmqZ*`!d}>JA32FF#>I7U&Q%@_YAzAV&6w9GqO-!Xlzi;0Up2 z&*kJ56qS^`UZxUR@OGQcJ>bL9-dy_KE8gTZ^FXgzKe*Ai%&>QN=`{l%gN2l zFDNW3E~%-lt8Zv*YHsQ5>h9_7>mL}Ln4FrPnf*F9zq+=*vAMPVeP{RA(ecUY+4=8_ 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package and MolSSI MDI code coupling library meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system +mesh: create_atoms mesh command micelle: self-assembly of small lipid-like molecules into 2d bilayers min: energy minimization of 2d LJ melt mliap: examples for using several bundled MLIAP potentials diff --git a/examples/mesh/in.marble_race b/examples/mesh/in.marble_race new file mode 100644 index 0000000000..42eecc856b --- /dev/null +++ b/examples/mesh/in.marble_race @@ -0,0 +1,43 @@ + +units real +lattice sc 5.0 +region box block -110 60 -30 220 -90 130 units box +create_box 2 box +region particles cylinder y 0 -30 47 130 190 units box +create_atoms 1 region particles +region lid cylinder y 0 -30 47 190 200 units box +group mobile type 1 + +create_atoms 2 mesh race_track.stl units box +group mesh type 2 + +mass * 39.95 +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 2 2 0.0 1.0 + +balance 1.1 shift xyz 10 1.01 + +neigh_modify exclude type 2 2 +timestep 1.0 + +fix track mesh setforce 0.0 0.0 0.0 +fix pull mobile addforce 0.0 -0.05 0.0 region particles +fix dir mobile oneway 10 lid -y +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 + +minimize 0.0 0.0 1000 1000 + +reset_timestep 0 time 0.0 + +velocity mobile create 150.0 54634234 +compute ptemp mobile temp +thermo_modify temp ptemp + +thermo 1000 + +# dump 1 all atom 1000 race.lammpstrj +run 10000 + diff --git a/examples/mesh/in.mesh_box b/examples/mesh/in.mesh_box new file mode 100644 index 0000000000..28ce2031f9 --- /dev/null +++ b/examples/mesh/in.mesh_box @@ -0,0 +1,48 @@ + +units real +atom_style hybrid sphere bond + +lattice sc 5.0 +region box block 50 250 50 250 50 250 units box +create_box 2 box +region particles block 110 190 110 190 110 190 units box +create_atoms 1 region particles +region lid block 100 110 50 250 50 250 units box +group mobile type 1 +set type 1 diameter 7.0 + +create_atoms 2 mesh open_box.stl units box radthresh 4.0 +group mesh type 2 + +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 2 2 0.0 1.0 +mass * 39.95 + +neigh_modify exclude type 2 2 + +timestep 1.0 + +run 0 post no + +fix dir mobile oneway 10 lid x +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 +fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box + +reset_timestep 0 time 0.0 +velocity mobile create 150.0 54634234 + +compute ptemp mobile temp +thermo_modify temp ptemp + +thermo 200 +compute ke all ke/atom +#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180 +#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white +#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz + + +run 5000 + diff --git a/examples/mesh/log.8May22.marble_race.g++.1 b/examples/mesh/log.8May22.marble_race.g++.1 new file mode 100644 index 0000000000..b5f5d1c2d0 --- /dev/null +++ b/examples/mesh/log.8May22.marble_race.g++.1 @@ -0,0 +1,156 @@ +LAMMPS (4 May 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units real +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block -110 60 -30 220 -90 130 units box +create_box 2 box +Created orthogonal box = (-110 -30 -90) to (60 220 130) + 1 by 1 by 1 MPI processor grid +region particles cylinder y 0 -30 47 130 190 units box +create_atoms 1 region particles +Created 3601 atoms + using lattice units in orthogonal box = (-110 -30 -90) to (60 220 130) + create_atoms CPU = 0.001 seconds +region lid cylinder y 0 -30 47 190 200 units box +group mobile type 1 +3601 atoms in group mobile + +create_atoms 2 mesh race_track.stl units box +Reading STL object Georgs Murmelbahn from file race_track.stl + read 9472 triangles with 1.00 atoms per triangle +Created 9472 atoms + using box units in orthogonal box = (-110 -30 -90) to (60 220 130) + create_atoms CPU = 0.040 seconds +group mesh type 2 +9472 atoms in group mesh + +mass * 39.95 +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 +pair_coeff 2 2 0.0 1.0 + +balance 1.1 shift xyz 10 1.01 +Balancing ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.76 + ghost atom cutoff = 10.76 + binsize = 5.38, bins = 32 47 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + +neigh_modify exclude type 2 2 +timestep 1.0 + +fix track mesh setforce 0.0 0.0 0.0 +fix pull mobile addforce 0.0 -0.05 0.0 region particles +fix dir mobile oneway 10 lid -y +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 + +minimize 0.0 0.0 1000 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.803 | 4.803 | 4.803 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 737062.81 0 737062.81 21986.781 9350000 + 67 0 -2063.91 0 -2063.91 -5.0227698 9350000 +Loop time of 0.518872 on 1 procs for 67 steps with 13073 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + 737062.806250078 -2063.90998808136 -2063.90998808136 + Force two-norm initial, final = 689296.27 22.226599 + Force max component initial, final = 336546.89 0.90593277 + Final line search alpha, max atom move = 1.2850327e-11 1.1641532e-11 + Iterations, force evaluations = 67 393 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.38371 | 0.38371 | 0.38371 | 0.0 | 73.95 +Neigh | 0.038019 | 0.038019 | 0.038019 | 0.0 | 7.33 +Comm | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.31 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0.033492 | 0.033492 | 0.033492 | 0.0 | 6.45 +Other | | 0.06206 | | | 11.96 + +Nlocal: 13073 ave 13073 max 13073 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 590 ave 590 max 590 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 66778 ave 66778 max 66778 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 66778 +Ave neighs/atom = 5.1080854 +Neighbor list builds = 5 +Dangerous builds = 0 + +reset_timestep 0 time 0.0 + +velocity mobile create 150.0 54634234 +compute ptemp mobile temp +thermo_modify temp ptemp +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) + +thermo 1000 + +# dump 1 all atom 1000 race.lammpstrj +run 10000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.678 | 3.678 | 3.678 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 150 -2063.91 0 -454.27256 2.8467694 9350000 + 1000 197.01825 -1960.8576 0 153.32871 13.788868 9350000 + 2000 216.32291 -2037.8959 0 283.44712 13.915645 9350000 + 3000 239.06547 -2059.8437 0 505.54782 14.550975 9350000 + 4000 266.60476 -2076.3375 0 784.57583 17.457495 9350000 + 5000 299.6816 -2109.6562 0 1106.202 19.375766 9350000 + 6000 335.17037 -2129.5487 0 1467.1364 24.636144 9350000 + 7000 367.9265 -2101.7855 0 1846.4029 33.591291 9350000 + 8000 404.7304 -2144.8541 0 2198.2739 43.134333 9350000 + 9000 435.75368 -2180.3183 0 2495.7179 53.466409 9350000 + 10000 457.96804 -2194.6681 0 2719.7486 64.521177 9350000 +Loop time of 12.1468 on 1 procs for 10000 steps with 13073 atoms + +Performance: 71.130 ns/day, 0.337 hours/ns, 823.265 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 | 9.4112 | 9.4112 | 9.4112 | 0.0 | 77.48 +Neigh | 1.1197 | 1.1197 | 1.1197 | 0.0 | 9.22 +Comm | 0.042153 | 0.042153 | 0.042153 | 0.0 | 0.35 +Output | 0.00041578 | 0.00041578 | 0.00041578 | 0.0 | 0.00 +Modify | 1.2618 | 1.2618 | 1.2618 | 0.0 | 10.39 +Other | | 0.3115 | | | 2.56 + +Nlocal: 13073 ave 13073 max 13073 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 590 ave 590 max 590 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 112709 ave 112709 max 112709 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 112709 +Ave neighs/atom = 8.62151 +Neighbor list builds = 129 +Dangerous builds = 0 + +Total wall time: 0:00:12 diff --git a/examples/mesh/log.8May22.marble_race.g++.4 b/examples/mesh/log.8May22.marble_race.g++.4 new file mode 100644 index 0000000000..a728e292cf --- /dev/null +++ b/examples/mesh/log.8May22.marble_race.g++.4 @@ -0,0 +1,163 @@ +LAMMPS (4 May 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units real +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block -110 60 -30 220 -90 130 units box +create_box 2 box +Created orthogonal box = (-110 -30 -90) to (60 220 130) + 1 by 2 by 2 MPI processor grid +region particles cylinder y 0 -30 47 130 190 units box +create_atoms 1 region particles +Created 3601 atoms + using lattice units in orthogonal box = (-110 -30 -90) to (60 220 130) + create_atoms CPU = 0.001 seconds +region lid cylinder y 0 -30 47 190 200 units box +group mobile type 1 +3601 atoms in group mobile + +create_atoms 2 mesh race_track.stl units box +Reading STL object Georgs Murmelbahn from file race_track.stl + read 9472 triangles with 1.00 atoms per triangle +Created 9472 atoms + using box units in orthogonal box = (-110 -30 -90) to (60 220 130) + create_atoms CPU = 0.069 seconds +group mesh type 2 +9472 atoms in group mesh + +mass * 39.95 +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 +pair_coeff 2 2 0.0 1.0 + +balance 1.1 shift xyz 10 1.01 +Balancing ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.76 + ghost atom cutoff = 10.76 + binsize = 5.38, bins = 32 47 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + rebalancing time: 0.001 seconds + iteration count = 17 + initial/final maximal load/proc = 6175 4316 + initial/final imbalance factor = 1.8893903 1.3205844 + x cuts: 0 1 + y cuts: 0 0.5859375 1 + z cuts: 0 0.36376953 1 + +neigh_modify exclude type 2 2 +timestep 1.0 + +fix track mesh setforce 0.0 0.0 0.0 +fix pull mobile addforce 0.0 -0.05 0.0 region particles +fix dir mobile oneway 10 lid -y +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 + +minimize 0.0 0.0 1000 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.54 | 4.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0 737062.81 0 737062.81 21986.781 9350000 + 67 0 -2063.91 0 -2063.91 -5.0227698 9350000 +Loop time of 0.375696 on 4 procs for 67 steps with 13073 atoms + +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + 737062.806250145 -2063.90998808134 -2063.90998808134 + Force two-norm initial, final = 689296.27 22.226599 + Force max component initial, final = 336546.89 0.90593277 + Final line search alpha, max atom move = 1.2850327e-11 1.1641532e-11 + Iterations, force evaluations = 67 393 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0026793 | 0.10176 | 0.30773 | 39.0 | 27.09 +Neigh | 0.0083945 | 0.011206 | 0.01705 | 3.3 | 2.98 +Comm | 0.0076602 | 0.21941 | 0.32088 | 27.2 | 58.40 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0.0035482 | 0.0090038 | 0.018889 | 6.2 | 2.40 +Other | | 0.03432 | | | 9.13 + +Nlocal: 3268.25 ave 4314 max 2222 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1010.75 ave 1101 max 792 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 16694.5 ave 52643 max 0 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 66778 +Ave neighs/atom = 5.1080854 +Neighbor list builds = 5 +Dangerous builds = 0 + +reset_timestep 0 time 0.0 + +velocity mobile create 150.0 54634234 +compute ptemp mobile temp +thermo_modify temp ptemp +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) + +thermo 1000 + +# dump 1 all atom 1000 race.lammpstrj +run 10000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.481 | 3.598 | 3.711 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 150 -2063.91 0 -454.27256 2.8467694 9350000 + 1000 197.01825 -1960.8576 0 153.32871 13.788868 9350000 + 2000 216.32291 -2037.8959 0 283.44712 13.915645 9350000 + 3000 239.06547 -2059.8437 0 505.54782 14.550975 9350000 + 4000 266.60476 -2076.3375 0 784.57583 17.457495 9350000 + 5000 299.6816 -2109.6562 0 1106.202 19.375766 9350000 + 6000 335.17037 -2129.5487 0 1467.1364 24.636144 9350000 + 7000 367.9265 -2101.7855 0 1846.4029 33.591291 9350000 + 8000 404.7304 -2144.8541 0 2198.2739 43.134332 9350000 + 9000 435.7537 -2180.3187 0 2495.7178 53.466393 9350000 + 10000 457.96586 -2194.6411 0 2719.7522 64.522003 9350000 +Loop time of 4.62401 on 4 procs for 10000 steps with 13073 atoms + +Performance: 186.851 ns/day, 0.128 hours/ns, 2162.627 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 | 2.0661 | 2.4819 | 2.9751 | 25.5 | 53.67 +Neigh | 0.18188 | 0.2993 | 0.52875 | 25.5 | 6.47 +Comm | 0.40938 | 1.17 | 1.736 | 51.7 | 25.30 +Output | 0.00028188 | 0.00049757 | 0.0006548 | 0.0 | 0.01 +Modify | 0.22514 | 0.32517 | 0.53165 | 21.2 | 7.03 +Other | | 0.3472 | | | 7.51 + +Nlocal: 3268.25 ave 6890 max 1643 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 1701 ave 2074 max 1456 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 28177.5 ave 34170 max 21435 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 112710 +Ave neighs/atom = 8.6215865 +Neighbor list builds = 129 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/mesh/log.8May22.mesh_box.g++.1 b/examples/mesh/log.8May22.mesh_box.g++.1 new file mode 100644 index 0000000000..ba8ab1935d --- /dev/null +++ b/examples/mesh/log.8May22.mesh_box.g++.1 @@ -0,0 +1,146 @@ +LAMMPS (4 May 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units real +atom_style hybrid sphere bond +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:130) + +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 50 250 50 250 50 250 units box +create_box 2 box +Created orthogonal box = (50 50 50) to (250 250 250) + 1 by 1 by 1 MPI processor grid +region particles block 110 190 110 190 110 190 units box +create_atoms 1 region particles +Created 4913 atoms + using lattice units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.001 seconds +region lid block 100 110 50 250 50 250 units box +group mobile type 1 +4913 atoms in group mobile +set type 1 diameter 7.0 +Setting atom values ... + 4913 settings made for diameter + +create_atoms 2 mesh open_box.stl units box radthresh 4.0 +Reading STL object Open Box from file open_box.stl + read 10 triangles with 512.00 atoms per triangle +Created 5120 atoms + using box units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.001 seconds +group mesh type 2 +5120 atoms in group mesh + +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 +pair_coeff 2 2 0.0 1.0 +mass * 39.95 + +neigh_modify exclude type 2 2 + +timestep 1.0 + +run 0 post no +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.76 + ghost atom cutoff = 10.76 + binsize = 5.38, bins = 38 38 38 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.641 | 5.641 | 5.641 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -1778.6527 0 -1778.6527 -27.271044 +Loop time of 1.544e-06 on 1 procs for 0 steps with 10033 atoms + + +fix dir mobile oneway 10 lid x +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 +fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box + +reset_timestep 0 time 0.0 +velocity mobile create 150.0 54634234 + +compute ptemp mobile temp +thermo_modify temp ptemp +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) + +thermo 200 +compute ke all ke/atom +#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180 +#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white +#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz + + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.157 | 6.157 | 6.157 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 150 -1778.6527 0 417.60814 -14.721534 8000000 + 200 179.71663 -2353.7693 0 277.59468 14.591893 8000000 + 400 181.98778 -2346.3965 0 318.22101 14.694157 8000000 + 600 183.48983 -2373.9255 0 312.68467 15.032091 8000000 + 800 183.99836 -2366.1103 0 327.94574 15.154418 8000000 + 1000 186.19063 -2405.1258 0 321.02886 14.881141 8000000 + 1200 185.74206 -2396.0437 0 323.54307 15.729931 8000000 + 1400 188.03786 -2424.6865 0 328.5147 15.077756 8000000 + 1600 187.4202 -2437.7998 0 306.35792 16.323387 8000000 + 1800 186.98057 -2417.0238 0 320.69695 14.445045 8000000 + 2000 185.81788 -2404.4322 0 316.26462 15.382214 8000000 + 2200 185.60774 -2386.4973 0 331.12284 15.033058 8000000 + 2400 187.14304 -2409.5005 0 330.5991 15.226519 8000000 + 2600 186.63304 -2410.3607 0 322.27162 15.010459 8000000 + 2800 185.96347 -2421.8039 0 301.02465 15.577503 8000000 + 3000 185.22976 -2387.0491 0 325.03669 16.111731 8000000 + 3200 186.32095 -2414.4926 0 313.5702 14.41138 8000000 + 3400 186.75847 -2414.3018 0 320.16692 15.224392 8000000 + 3600 184.82282 -2391.1485 0 314.97889 15.96507 8000000 + 3800 185.71262 -2381.6131 0 337.54256 14.870266 8000000 + 4000 186.58931 -2399.6637 0 332.32827 14.434356 8000000 + 4200 185.27225 -2400.3577 0 312.35024 15.429373 8000000 + 4400 183.90694 -2367.1261 0 325.59133 16.558529 8000000 + 4600 185.84295 -2403.8288 0 317.23517 14.371372 8000000 + 4800 184.58178 -2359.4293 0 343.16897 15.516075 8000000 + 5000 186.15467 -2412.7678 0 312.86031 15.366761 8000000 +Loop time of 9.53365 on 1 procs for 5000 steps with 10033 atoms + +Performance: 45.313 ns/day, 0.530 hours/ns, 524.458 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 | 5.3496 | 5.3496 | 5.3496 | 0.0 | 56.11 +Bond | 0.00036644 | 0.00036644 | 0.00036644 | 0.0 | 0.00 +Neigh | 3.1301 | 3.1301 | 3.1301 | 0.0 | 32.83 +Comm | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.40 +Output | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 +Modify | 0.88529 | 0.88529 | 0.88529 | 0.0 | 9.29 +Other | | 0.1289 | | | 1.35 + +Nlocal: 10033 ave 10033 max 10033 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: 98536 ave 98536 max 98536 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 98536 +Ave neighs/atom = 9.8211901 +Ave special neighs/atom = 0 +Neighbor list builds = 374 +Dangerous builds = 0 + +Total wall time: 0:00:09 diff --git a/examples/mesh/log.8May22.mesh_box.g++.4 b/examples/mesh/log.8May22.mesh_box.g++.4 new file mode 100644 index 0000000000..a255fdd55c --- /dev/null +++ b/examples/mesh/log.8May22.mesh_box.g++.4 @@ -0,0 +1,146 @@ +LAMMPS (4 May 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units real +atom_style hybrid sphere bond +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:130) + +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 50 250 50 250 50 250 units box +create_box 2 box +Created orthogonal box = (50 50 50) to (250 250 250) + 1 by 2 by 2 MPI processor grid +region particles block 110 190 110 190 110 190 units box +create_atoms 1 region particles +Created 4913 atoms + using lattice units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.001 seconds +region lid block 100 110 50 250 50 250 units box +group mobile type 1 +4913 atoms in group mobile +set type 1 diameter 7.0 +Setting atom values ... + 4913 settings made for diameter + +create_atoms 2 mesh open_box.stl units box radthresh 4.0 +Reading STL object Open Box from file open_box.stl + read 10 triangles with 512.00 atoms per triangle +Created 5120 atoms + using box units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.000 seconds +group mesh type 2 +5120 atoms in group mesh + +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 +pair_coeff 2 2 0.0 1.0 +mass * 39.95 + +neigh_modify exclude type 2 2 + +timestep 1.0 + +run 0 post no +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.76 + ghost atom cutoff = 10.76 + binsize = 5.38, bins = 38 38 38 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.476 | 5.493 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -1778.6527 0 -1778.6527 -27.271044 +Loop time of 3.34625e-06 on 4 procs for 0 steps with 10033 atoms + + +fix dir mobile oneway 10 lid x +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 +fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box + +reset_timestep 0 time 0.0 +velocity mobile create 150.0 54634234 + +compute ptemp mobile temp +thermo_modify temp ptemp +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) + +thermo 200 +compute ke all ke/atom +#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180 +#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white +#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz + + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.998 | 6.028 | 6.059 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 150 -1778.6527 0 417.60814 -14.721534 8000000 + 200 178.85669 -2312.6876 0 306.08541 15.832907 8000000 + 400 182.01107 -2334.4183 0 330.54024 14.457841 8000000 + 600 183.04428 -2348.8534 0 331.23317 15.166984 8000000 + 800 185.68203 -2396.0112 0 322.69659 14.155191 8000000 + 1000 185.58372 -2376.7148 0 340.55362 14.125122 8000000 + 1200 184.96212 -2401.9634 0 306.20372 14.791738 8000000 + 1400 186.67578 -2392.327 0 340.93097 14.859731 8000000 + 1600 186.98761 -2418.1463 0 319.67739 15.173567 8000000 + 1800 188.23692 -2431.082 0 325.03382 15.02044 8000000 + 2000 184.29434 -2378.8865 0 319.50307 16.504785 8000000 + 2200 187.1493 -2395.48 0 344.71119 14.464979 8000000 + 2400 186.60933 -2409.0279 0 323.25719 15.165523 8000000 + 2600 185.29773 -2391.0001 0 322.08084 15.967212 8000000 + 2800 185.05884 -2376.7398 0 332.84337 14.263097 8000000 + 3000 185.03409 -2385.6071 0 323.61377 15.053931 8000000 + 3200 185.37823 -2400.0415 0 314.21823 16.076039 8000000 + 3400 187.03675 -2424.3537 0 314.18955 14.596162 8000000 + 3600 185.55628 -2397.9284 0 318.93826 14.036493 8000000 + 3800 187.10605 -2408.018 0 331.54002 14.527143 8000000 + 4000 186.2403 -2410.4382 0 316.44375 15.342402 8000000 + 4200 187.32974 -2389.1104 0 353.72276 13.931896 8000000 + 4400 189.27742 -2435.0111 0 336.33944 14.316321 8000000 + 4600 189.26108 -2453.7231 0 317.38821 15.615617 8000000 + 4800 187.9187 -2429.9397 0 321.51688 15.226135 8000000 + 5000 186.91414 -2428.2233 0 308.52478 15.780318 8000000 +Loop time of 3.39374 on 4 procs for 5000 steps with 10033 atoms + +Performance: 127.293 ns/day, 0.189 hours/ns, 1473.303 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 | 1.0734 | 1.4274 | 1.7321 | 24.7 | 42.06 +Bond | 0.00031015 | 0.00032026 | 0.00033017 | 0.0 | 0.01 +Neigh | 0.65409 | 0.83138 | 1.0016 | 17.4 | 24.50 +Comm | 0.33062 | 0.82642 | 1.379 | 52.2 | 24.35 +Output | 0.00070506 | 0.00086089 | 0.0010669 | 0.0 | 0.03 +Modify | 0.21589 | 0.24797 | 0.28078 | 5.5 | 7.31 +Other | | 0.05935 | | | 1.75 + +Nlocal: 2508.25 ave 2930 max 2111 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 1038.5 ave 1110 max 985 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 24668.2 ave 32893 max 17327 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 98673 +Ave neighs/atom = 9.834845 +Ave special neighs/atom = 0 +Neighbor list builds = 371 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/mesh/open_box.stl b/examples/mesh/open_box.stl new file mode 100644 index 0000000000..f9ef56d64a --- /dev/null +++ b/examples/mesh/open_box.stl @@ -0,0 +1,72 @@ +solid Open Box + facet normal 0.0 0.0 1.0 + outer loop + vertex 100.0 100.0 100.0 + vertex 200.0 100.0 100.0 + vertex 200.0 200.0 100.0 + endloop + endfacet + facet normal 0.0 0.0 1.0 + outer loop + vertex 100.0 100.0 100.0 + vertex 100.0 200.0 100.0 + vertex 200.0 200.0 100.0 + endloop + endfacet + facet normal 0.0 0.0 -1.0 + outer loop + vertex 100.0 100.0 200.0 + vertex 200.0 100.0 200.0 + vertex 200.0 200.0 200.0 + endloop + endfacet + facet normal 0.0 0.0 -1.0 + outer loop + vertex 100.0 100.0 200.0 + vertex 100.0 200.0 200.0 + vertex 200.0 200.0 200.0 + endloop + endfacet + facet normal 0.0 1.0 0.0 + outer loop + vertex 100.0 100.0 100.0 + vertex 200.0 100.0 100.0 + vertex 200.0 100.0 200.0 + endloop + endfacet + facet normal 0.0 1.0 0.0 + outer loop + vertex 100.0 100.0 100.0 + vertex 100.0 100.0 200.0 + vertex 200.0 100.0 200.0 + endloop + endfacet + facet normal 0.0 -1.0 0.0 + outer loop + vertex 100.0 200.0 100.0 + vertex 200.0 200.0 100.0 + vertex 200.0 200.0 200.0 + endloop + endfacet + facet normal 0.0 -1.0 0.0 + outer loop + vertex 100.0 200.0 100.0 + vertex 100.0 200.0 200.0 + vertex 200.0 200.0 200.0 + endloop + endfacet + facet normal -1.0 0.0 0.0 + outer loop + vertex 200.0 100.0 100.0 + vertex 200.0 200.0 100.0 + vertex 200.0 200.0 200.0 + endloop + endfacet + facet normal -1.0 0.0 0.0 + outer loop + vertex 200.0 100.0 100.0 + vertex 200.0 100.0 200.0 + vertex 200.0 200.0 200.0 + endloop + endfacet +endsolid diff --git a/examples/mesh/race_track.stl b/examples/mesh/race_track.stl new file mode 120000 index 0000000000..e05acc5019 --- /dev/null +++ b/examples/mesh/race_track.stl @@ -0,0 +1 @@ +../PACKAGES/machdyn/funnel_flow/boundary.stl \ No newline at end of file From bdbab77286e19063006e0ff5cc3334a4d4f11a16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 10 May 2022 15:23:54 -0400 Subject: [PATCH 15/31] add note about re-generating optimized meshes for STL files --- doc/src/create_atoms.rst | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index c32a1510ee..fd241ecf73 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -137,7 +137,7 @@ and one or more particles are placed into the area of each triangle. Binary STL files (e.g. as frequently offered for 3d-printing) can be converted to ASCII with the :ref:`stl_bin2txt tool `. The use of the *units box* option is required. A particle is created at the -center of the triangle unless the average distance of the triangle +center of each triangle unless the average distance of the triangle vertices from its center is larger than the *radthresh* value. This value defaults to the lattice spacing in x direction, but can be set as an optional keyword. In case the triangle size is over the threshold, @@ -149,6 +149,14 @@ per-atom radius this radius is set to the average distance of the triangle vertices from its center times the value of the *radscale* keyword (default: 1.0). +.. note:: + + The atom placement algorithms in the *mesh* style benefit from meshes + where triangles are close to equilateral. It is therefore + recommended to pre-process STL files to optimize the mesh + accordingly. There are multiple open source and commercial software + tools available with the capability to generate optimized meshes. + For the *random* style, *N* particles are added to the system at randomly generated coordinates, which can be useful for generating an amorphous system. The particles are created one by one using the From c9d350edc209ab9cb8ee1f24773ec626c666b6a6 Mon Sep 17 00:00:00 2001 From: Joel Thomas Clemmer <=> Date: Tue, 10 May 2022 18:35:36 -0600 Subject: [PATCH 16/31] Adding quasirandom mesh option --- doc/src/create_atoms.rst | 15 ++++++ src/create_atoms.cpp | 105 +++++++++++++++++++++++++++++++++++++-- src/create_atoms.h | 4 +- 3 files changed, 120 insertions(+), 4 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index fd241ecf73..7b8280b07b 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -53,6 +53,8 @@ Syntax factor = scale factor for setting atom radius *radthresh* value = radius (distance units) radius = threshold value for *mesh* to determine when to split triangles + *quasirandom* value = number density (inverse distance squared units) + number density = minimum number density for particles placed on *mesh* triangles *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule @@ -148,6 +150,12 @@ one sphere per triangle. If the atom style in use allows to set a per-atom radius this radius is set to the average distance of the triangle vertices from its center times the value of the *radscale* keyword (default: 1.0). +The *mesh* style also has a *quasirandom* option which uses a quasirandom +sequence to distribute particles on mesh triangles using an approach +by :ref:`(Roberts) `. This option takes a minimal number +density as an argument. Particles are added to the triangle until this +number density is met or exceeded such that every triangle will have +at least one particle. .. note:: @@ -509,3 +517,10 @@ assigned the argument *type* as their atom type (when single atoms are being created). The other defaults are *remap* = no, *rotate* = random, *radscale* = 1.0, *radthresh* = x-lattice spacing, *overlap* not checked, *maxtry* = 10, and *units* = lattice. + +---------- + +.. _Roberts2019: + +**(Roberts)** R. Roberts (2019) "Evenly Distributing Points in a Triangle." Extreme Learning. +``_ diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index ad75284498..b84e9c6710 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -48,12 +48,15 @@ using MathConst::THIRD; static constexpr double BIG = 1.0e30; static constexpr double EPSILON = 1.0e-6; static constexpr double LB_FACTOR = 1.1; +static constexpr double INV_P_CONST = 0.7548777; +static constexpr double INV_SQ_P_CONST = 0.5698403; static constexpr int DEFAULT_MAXTRY = 1000; enum { BOX, REGION, SINGLE, RANDOM, MESH }; enum { ATOM, MOLECULE }; enum { COUNT, INSERT, INSERT_SELECTED }; enum { NONE, RATIO, SUBSET }; +enum { TRICENTER, QUASIRANDOM }; /* ---------------------------------------------------------------------- */ @@ -135,6 +138,7 @@ void CreateAtoms::command(int narg, char **arg) int scaleflag = 1; remapflag = 0; + mesh_style = TRICENTER; mode = ATOM; int molseed; ranmol = nullptr; @@ -261,6 +265,8 @@ void CreateAtoms::command(int narg, char **arg) if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radscale", error); if (style != MESH) error->all(FLERR, "Create_atoms radscale can only be used with mesh style"); + if (mesh_style != TRICENTER) + error->all(FLERR, "Create_atoms radscale can only be used with tricenter mesh style"); if (!atom->radius_flag) error->all(FLERR, "Must have atom attribute radius to set radscale factor"); radscale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); @@ -269,8 +275,17 @@ void CreateAtoms::command(int narg, char **arg) if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radthresh", error); if (style != MESH) error->all(FLERR, "Create_atoms radthresh can only be used with mesh style"); + if (mesh_style != TRICENTER) + error->all(FLERR, "Create_atoms radthresh can only be used with tricenter mesh style"); radthresh = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; + } else if (strcmp(arg[iarg], "quasirandom") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms quasirandom", error); + if (style != MESH) + error->all(FLERR, "Create_atoms quasirandom can only be used with mesh style"); + mesh_style = QUASIRANDOM; + mesh_density = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + iarg += 2; } else error->all(FLERR, "Illegal create_atoms command option {}", arg[iarg]); } @@ -925,6 +940,86 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid) return ilocal; } +/* ---------------------------------------------------------------------- + add monodisperse atoms by mapping quasirandom sequence onto a triangle + method by Martin Roberts 2019 http://extremelearning.com.au/evenly-distributing-points-in-a-triangle/ +------------------------------------------------------------------------- */ + +int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) +{ + double ab[3], ac[3], bc[3], temp[3], point[3], ref[3]; + double lab, lac, lbc, area, xi, yi; + double seed = 0.5; + + // Order vertices such that a has the largest angle + MathExtra::sub3(vert[1], vert[0], ab); + MathExtra::sub3(vert[2], vert[0], ac); + MathExtra::sub3(vert[2], vert[1], bc); + + lab = MathExtra::len3(ab); + lac = MathExtra::len3(ac); + lbc = MathExtra::len3(bc); + + if (lac > lab && lac > lbc) { + // B has the largest angle, relabel as A + MathExtra::scale3(-1.0, ab); + MathExtra::copy3(bc, ac); + MathExtra::copy3(vert[1], ref); + } else if (lab > lac && lab > lbc) { + // C has the largest angle, relabel as A + MathExtra::scale3(-1.0, ac); + MathExtra::copy3(bc, ab); + MathExtra::scale3(-1.0, ab); + MathExtra::copy3(vert[2], ref); + } else { + MathExtra::copy3(vert[0], ref); + } + + // Estimate number of particles from area, could scale by RCP + MathExtra::cross3(ab, ac, temp); + area = 0.5 * MathExtra::len3(temp); + int nparticles = ceil(mesh_density * area); + + for (int i = 0; i < nparticles; i++) { + // Define point in unit square + xi = (i + 1) * INV_P_CONST; + yi = (i + 1) * INV_SQ_P_CONST; // Add seed function of vertices + + xi += seed; + yi += seed; + + xi = std::fmod(xi, 1.0); + yi = std::fmod(yi, 1.0); + + // Map to tirangle using parallelogram method + if ((xi + yi) < 1) { + MathExtra::scale3(xi, ac, point); + MathExtra::scale3(yi, ab, temp); + MathExtra::add3(point, temp, point); + } else { + xi = 1.0 - xi; + yi = 1.0 - yi; + MathExtra::scale3(xi, ac, point); + MathExtra::scale3(yi, ab, temp); + MathExtra::add3(point, temp, point); + } + + MathExtra::add3(point, ref, point); + + // if atom/molecule is in my subbox, create it + if ((point[0] >= sublo[0]) && (point[0] < subhi[0]) && (point[1] >= sublo[1]) && + (point[1] < subhi[1]) && (point[2] >= sublo[2]) && (point[2] < subhi[2])) { + + atom->avec->create_atom(ntype, point); + int idx = atom->nlocal - 1; + if (atom->molecule_flag) atom->molecule[idx] = molid; + } + + } + + return nparticles; +} + /* ---------------------------------------------------------------------- add atoms at center of triangulated mesh ------------------------------------------------------------------------- */ @@ -990,10 +1085,14 @@ void CreateAtoms::add_mesh(const char *filename) if (!line || !utils::strmatch(line, "^ *endfacet")) throw TokenizerException("Error reading endfacet", ""); - // now we have three vertices ... proceed with adding atom in center of triangle - // or splitting recursively into halves as needed to get the desired density ++ntriangle; - atomlocal += add_tricenter(vert, molid); + if (mesh_style == TRICENTER) { + // now we have three vertices ... proceed with adding atom in center of triangle + // or splitting recursively into halves as needed to get the desired density + atomlocal += add_tricenter(vert, molid); + } else if (mesh_style == QUASIRANDOM) { + atomlocal += add_quasirandom(vert, molid); + } } } catch (std::exception &e) { error->all(FLERR, "Error reading triangles from file {}: {}", filename, e.what()); diff --git a/src/create_atoms.h b/src/create_atoms.h index f9d96f24a3..dcd0a87d94 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -41,7 +41,7 @@ class CreateAtoms : public Command { double subsetfrac; int *basistype; double xone[3], quatone[4]; - double radthresh, radscale; + double radthresh, radscale, mesh_density; int varflag, vvar, xvar, yvar, zvar; char *vstr, *xstr, *ystr, *zstr; @@ -54,6 +54,7 @@ class CreateAtoms : public Command { int *flag; // flag subset of particles to insert on lattice int *next; + int mesh_style; class Region *region; class Molecule *onemol; @@ -67,6 +68,7 @@ class CreateAtoms : public Command { void add_random(); void add_mesh(const char *); int add_tricenter(const double [3][3], tagint); + int add_quasirandom(const double [3][3], tagint); void add_lattice(); void loop_lattice(int); void add_molecule(double *); From 4cc3bdd35f0b4dfb5ef5616a7f71a77b6cc84740 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 11 May 2022 09:02:13 -0400 Subject: [PATCH 17/31] adjust keyword/function names and command line to be simpler to use --- doc/src/create_atoms.rst | 53 ++++--- examples/mesh/in.mesh_box | 3 +- ...ce.g++.1 => log.11May22.marble_race.g++.1} | 32 ++-- ...ce.g++.4 => log.11May22.marble_race.g++.4} | 36 ++--- examples/mesh/log.11May22.mesh_box.g++.1 | 147 ++++++++++++++++++ examples/mesh/log.11May22.mesh_box.g++.4 | 147 ++++++++++++++++++ examples/mesh/log.8May22.mesh_box.g++.1 | 146 ----------------- examples/mesh/log.8May22.mesh_box.g++.4 | 146 ----------------- src/create_atoms.cpp | 68 ++++---- src/create_atoms.h | 2 +- 10 files changed, 394 insertions(+), 386 deletions(-) rename examples/mesh/{log.8May22.marble_race.g++.1 => log.11May22.marble_race.g++.1} (85%) rename examples/mesh/{log.8May22.marble_race.g++.4 => log.11May22.marble_race.g++.4} (84%) create mode 100644 examples/mesh/log.11May22.mesh_box.g++.1 create mode 100644 examples/mesh/log.11May22.mesh_box.g++.4 delete mode 100644 examples/mesh/log.8May22.mesh_box.g++.1 delete mode 100644 examples/mesh/log.8May22.mesh_box.g++.4 diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 7b8280b07b..492253bffc 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -51,10 +51,12 @@ Syntax name = name of variable to set with x, y, or z atom position *radscale* value = factor factor = scale factor for setting atom radius - *radthresh* value = radius (distance units) - radius = threshold value for *mesh* to determine when to split triangles - *quasirandom* value = number density (inverse distance squared units) - number density = minimum number density for particles placed on *mesh* triangles + *meshmode* values = mode arg + mode = *bisect* or *qrand* + *bisect* arg = radthresh + radthresh = threshold value for *mesh* to determine when to split triangles (distance units) + *qrand* arg = density + density = minimum number density for atoms place on *mesh* triangles (inverse distance squared units) *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule @@ -77,7 +79,8 @@ Examples create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos create_atoms 2 random 50 12345 NULL overlap 2.0 maxtry 50 - create_atoms 1 mesh funnel.stl units box radscale 0.9 radthresh 4.0 + create_atoms 1 mesh open_box.stl meshmode qrand 0.1 units box + create_atoms 1 mesh funnel.stl meshmode bisect 4.0 units box radscale 0.9 Description """"""""""" @@ -138,24 +141,28 @@ For the *mesh* style, a file with a triangle mesh in `ASCII STL format and one or more particles are placed into the area of each triangle. Binary STL files (e.g. as frequently offered for 3d-printing) can be converted to ASCII with the :ref:`stl_bin2txt tool `. The -use of the *units box* option is required. A particle is created at the -center of each triangle unless the average distance of the triangle -vertices from its center is larger than the *radthresh* value. This -value defaults to the lattice spacing in x direction, but can be set as -an optional keyword. In case the triangle size is over the threshold, -it is split into two halves along the its longest side and each of those -two triangles considered for particle insertion. This operation is -repeated recursively until the condition is met. There will be at least -one sphere per triangle. If the atom style in use allows to set a -per-atom radius this radius is set to the average distance of the -triangle vertices from its center times the value of the *radscale* -keyword (default: 1.0). -The *mesh* style also has a *quasirandom* option which uses a quasirandom -sequence to distribute particles on mesh triangles using an approach -by :ref:`(Roberts) `. This option takes a minimal number -density as an argument. Particles are added to the triangle until this -number density is met or exceeded such that every triangle will have -at least one particle. +use of the *units box* option is required. There are two algorithms for +placing atoms available: *bisect* and *qrand*. They can be selected via +the *meshmode* option; *bisect* is the default. If the atom style allows +to set a per-atom radius this radius is set to the average +distance of the triangle vertices from its center times the value of the +*radscale* keyword (default: 1.0). If the atom style supports it, the +atoms created from the mesh are assigned a new molecule ID. + +In *bisect* mode a particle is created at the center of each triangle +unless the average distance of the triangle vertices from its center is +larger than the *radthresh* value (default is lattice spacing in +x-direction). In case the average distance is over the threshold, the +triangle is recursively split into two halves along the the longest side +until the threshold is reached. There will be at least one sphere per +triangle. The value of *radthresh* is set as argument to *meshmode +bisect*. + +In *qrand* mode a quasirandom sequence is used to distribute particles +on mesh triangles using an approach by :ref:`(Roberts) `. +Particles are added to the triangle until minimum number density is met +or exceeded such that every triangle will have at least one particle. +The minimum number density is set as argument to the *qrand* option. .. note:: diff --git a/examples/mesh/in.mesh_box b/examples/mesh/in.mesh_box index 28ce2031f9..b9266eb1aa 100644 --- a/examples/mesh/in.mesh_box +++ b/examples/mesh/in.mesh_box @@ -11,7 +11,8 @@ region lid block 100 110 50 250 50 250 units box group mobile type 1 set type 1 diameter 7.0 -create_atoms 2 mesh open_box.stl units box radthresh 4.0 +# create_atoms 2 mesh open_box.stl meshmode bisect 4.0 units box +create_atoms 2 mesh open_box.stl meshmode qrand 0.1 units box group mesh type 2 pair_style lj/cut 8.76 diff --git a/examples/mesh/log.8May22.marble_race.g++.1 b/examples/mesh/log.11May22.marble_race.g++.1 similarity index 85% rename from examples/mesh/log.8May22.marble_race.g++.1 rename to examples/mesh/log.11May22.marble_race.g++.1 index b5f5d1c2d0..def4a9d724 100644 --- a/examples/mesh/log.8May22.marble_race.g++.1 +++ b/examples/mesh/log.11May22.marble_race.g++.1 @@ -20,7 +20,7 @@ group mobile type 1 create_atoms 2 mesh race_track.stl units box Reading STL object Georgs Murmelbahn from file race_track.stl - read 9472 triangles with 1.00 atoms per triangle + read 9472 triangles with 1.00 atoms per triangle added in recursive bisection mode Created 9472 atoms using box units in orthogonal box = (-110 -30 -90) to (60 220 130) create_atoms CPU = 0.040 seconds @@ -66,7 +66,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.803 | 4.803 | 4.803 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 737062.81 0 737062.81 21986.781 9350000 67 0 -2063.91 0 -2063.91 -5.0227698 9350000 -Loop time of 0.518872 on 1 procs for 67 steps with 13073 atoms +Loop time of 0.517938 on 1 procs for 67 steps with 13073 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads @@ -82,12 +82,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.38371 | 0.38371 | 0.38371 | 0.0 | 73.95 -Neigh | 0.038019 | 0.038019 | 0.038019 | 0.0 | 7.33 -Comm | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.31 +Pair | 0.38475 | 0.38475 | 0.38475 | 0.0 | 74.28 +Neigh | 0.037593 | 0.037593 | 0.037593 | 0.0 | 7.26 +Comm | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.033492 | 0.033492 | 0.033492 | 0.0 | 6.45 -Other | | 0.06206 | | | 11.96 +Modify | 0.032572 | 0.032572 | 0.032572 | 0.0 | 6.29 +Other | | 0.0615 | | | 11.87 Nlocal: 13073 ave 13073 max 13073 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -126,20 +126,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.678 | 3.678 | 3.678 Mbytes 8000 404.7304 -2144.8541 0 2198.2739 43.134333 9350000 9000 435.75368 -2180.3183 0 2495.7179 53.466409 9350000 10000 457.96804 -2194.6681 0 2719.7486 64.521177 9350000 -Loop time of 12.1468 on 1 procs for 10000 steps with 13073 atoms +Loop time of 12.1711 on 1 procs for 10000 steps with 13073 atoms -Performance: 71.130 ns/day, 0.337 hours/ns, 823.265 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 70.988 ns/day, 0.338 hours/ns, 821.617 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 | 9.4112 | 9.4112 | 9.4112 | 0.0 | 77.48 -Neigh | 1.1197 | 1.1197 | 1.1197 | 0.0 | 9.22 -Comm | 0.042153 | 0.042153 | 0.042153 | 0.0 | 0.35 -Output | 0.00041578 | 0.00041578 | 0.00041578 | 0.0 | 0.00 -Modify | 1.2618 | 1.2618 | 1.2618 | 0.0 | 10.39 -Other | | 0.3115 | | | 2.56 +Pair | 9.4572 | 9.4572 | 9.4572 | 0.0 | 77.70 +Neigh | 1.1196 | 1.1196 | 1.1196 | 0.0 | 9.20 +Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 0.35 +Output | 0.00042467 | 0.00042467 | 0.00042467 | 0.0 | 0.00 +Modify | 1.241 | 1.241 | 1.241 | 0.0 | 10.20 +Other | | 0.31 | | | 2.55 Nlocal: 13073 ave 13073 max 13073 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/mesh/log.8May22.marble_race.g++.4 b/examples/mesh/log.11May22.marble_race.g++.4 similarity index 84% rename from examples/mesh/log.8May22.marble_race.g++.4 rename to examples/mesh/log.11May22.marble_race.g++.4 index a728e292cf..38305a38b2 100644 --- a/examples/mesh/log.8May22.marble_race.g++.4 +++ b/examples/mesh/log.11May22.marble_race.g++.4 @@ -20,10 +20,10 @@ group mobile type 1 create_atoms 2 mesh race_track.stl units box Reading STL object Georgs Murmelbahn from file race_track.stl - read 9472 triangles with 1.00 atoms per triangle + read 9472 triangles with 1.00 atoms per triangle added in recursive bisection mode Created 9472 atoms using box units in orthogonal box = (-110 -30 -90) to (60 220 130) - create_atoms CPU = 0.069 seconds + create_atoms CPU = 0.036 seconds group mesh type 2 9472 atoms in group mesh @@ -73,9 +73,9 @@ Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.54 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 737062.81 0 737062.81 21986.781 9350000 67 0 -2063.91 0 -2063.91 -5.0227698 9350000 -Loop time of 0.375696 on 4 procs for 67 steps with 13073 atoms +Loop time of 0.373091 on 4 procs for 67 steps with 13073 atoms -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -89,12 +89,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0026793 | 0.10176 | 0.30773 | 39.0 | 27.09 -Neigh | 0.0083945 | 0.011206 | 0.01705 | 3.3 | 2.98 -Comm | 0.0076602 | 0.21941 | 0.32088 | 27.2 | 58.40 +Pair | 0.0023911 | 0.098676 | 0.3067 | 39.6 | 26.45 +Neigh | 0.0054604 | 0.0097001 | 0.017713 | 4.9 | 2.60 +Comm | 0.0072159 | 0.22319 | 0.32344 | 27.2 | 59.82 Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.0035482 | 0.0090038 | 0.018889 | 6.2 | 2.40 -Other | | 0.03432 | | | 9.13 +Modify | 0.003044 | 0.0084861 | 0.018696 | 6.5 | 2.27 +Other | | 0.03304 | | | 8.86 Nlocal: 3268.25 ave 4314 max 2222 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -133,20 +133,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.481 | 3.598 | 3.711 Mbytes 8000 404.7304 -2144.8541 0 2198.2739 43.134332 9350000 9000 435.7537 -2180.3187 0 2495.7178 53.466393 9350000 10000 457.96586 -2194.6411 0 2719.7522 64.522003 9350000 -Loop time of 4.62401 on 4 procs for 10000 steps with 13073 atoms +Loop time of 4.60636 on 4 procs for 10000 steps with 13073 atoms -Performance: 186.851 ns/day, 0.128 hours/ns, 2162.627 timesteps/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 187.567 ns/day, 0.128 hours/ns, 2170.909 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.0661 | 2.4819 | 2.9751 | 25.5 | 53.67 -Neigh | 0.18188 | 0.2993 | 0.52875 | 25.5 | 6.47 -Comm | 0.40938 | 1.17 | 1.736 | 51.7 | 25.30 -Output | 0.00028188 | 0.00049757 | 0.0006548 | 0.0 | 0.01 -Modify | 0.22514 | 0.32517 | 0.53165 | 21.2 | 7.03 -Other | | 0.3472 | | | 7.51 +Pair | 2.0632 | 2.4782 | 2.963 | 25.3 | 53.80 +Neigh | 0.18255 | 0.30042 | 0.52984 | 25.5 | 6.52 +Comm | 0.40668 | 1.1595 | 1.7224 | 51.6 | 25.17 +Output | 0.00032705 | 0.00053493 | 0.00067573 | 0.0 | 0.01 +Modify | 0.22563 | 0.32471 | 0.53003 | 21.1 | 7.05 +Other | | 0.3429 | | | 7.44 Nlocal: 3268.25 ave 6890 max 1643 min Histogram: 1 2 0 0 0 0 0 0 0 1 diff --git a/examples/mesh/log.11May22.mesh_box.g++.1 b/examples/mesh/log.11May22.mesh_box.g++.1 new file mode 100644 index 0000000000..80edcf5ac8 --- /dev/null +++ b/examples/mesh/log.11May22.mesh_box.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (4 May 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units real +atom_style hybrid sphere bond +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:130) + +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 50 250 50 250 50 250 units box +create_box 2 box +Created orthogonal box = (50 50 50) to (250 250 250) + 1 by 1 by 1 MPI processor grid +region particles block 110 190 110 190 110 190 units box +create_atoms 1 region particles +Created 4913 atoms + using lattice units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.001 seconds +region lid block 100 110 50 250 50 250 units box +group mobile type 1 +4913 atoms in group mobile +set type 1 diameter 7.0 +Setting atom values ... + 4913 settings made for diameter + +# create_atoms 2 mesh open_box.stl meshmode bisect 4.0 units box +create_atoms 2 mesh open_box.stl meshmode qrand 0.1 units box +Reading STL object Open Box from file open_box.stl + read 10 triangles with 500.00 atoms per triangle added in quasi-random mode +Created 5000 atoms + using box units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.001 seconds +group mesh type 2 +5000 atoms in group mesh + +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 +pair_coeff 2 2 0.0 1.0 +mass * 39.95 + +neigh_modify exclude type 2 2 + +timestep 1.0 + +run 0 post no +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.76 + ghost atom cutoff = 10.76 + binsize = 5.38, bins = 38 38 38 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.64 | 5.64 | 5.64 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -1778.6527 0 -1778.6527 -27.271044 +Loop time of 1.514e-06 on 1 procs for 0 steps with 9913 atoms + + +fix dir mobile oneway 10 lid x +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 +fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box + +reset_timestep 0 time 0.0 +velocity mobile create 150.0 54634234 + +compute ptemp mobile temp +thermo_modify temp ptemp +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) + +thermo 200 +compute ke all ke/atom +#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180 +#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white +#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz + + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.155 | 6.155 | 6.155 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 150 -1778.6527 0 417.60814 -14.721534 8000000 + 200 179.67539 -2344.2923 0 286.46789 14.546173 8000000 + 400 181.6261 -2331.1731 0 328.14895 15.522647 8000000 + 600 183.6116 -2362.5284 0 325.86464 14.828678 8000000 + 800 187.69451 -2422.3021 0 325.87189 14.99914 8000000 + 1000 186.32256 -2393.187 0 334.89931 14.49224 8000000 + 1200 186.57797 -2406.6141 0 325.21184 15.514285 8000000 + 1400 188.39717 -2403.2075 0 355.25478 14.282381 8000000 + 1600 185.774 -2391.15 0 328.90446 16.025507 8000000 + 1800 186.95292 -2423.2897 0 314.02613 15.51055 8000000 + 2000 186.0637 -2414.6095 0 309.68668 14.894421 8000000 + 2200 187.03262 -2409.2253 0 329.25754 14.90094 8000000 + 2400 186.66862 -2409.987 0 323.16626 15.497536 8000000 + 2600 184.98646 -2386.3118 0 322.21161 14.935837 8000000 + 2800 185.83051 -2392.5258 0 328.35604 14.863905 8000000 + 3000 184.68382 -2397.8429 0 306.24943 15.696458 8000000 + 3200 187.56974 -2409.8941 0 336.45315 14.352166 8000000 + 3400 187.5721 -2425.0188 0 321.36292 14.7297 8000000 + 3600 185.97304 -2391.4399 0 331.52886 15.586758 8000000 + 3800 185.40034 -2401.6336 0 312.94973 15.742308 8000000 + 4000 187.71377 -2409.3588 0 339.09729 15.102297 8000000 + 4200 186.4676 -2394.1921 0 336.01789 15.312368 8000000 + 4400 186.98262 -2396.3842 0 341.36649 14.764489 8000000 + 4600 185.98808 -2397.7342 0 325.45468 15.379472 8000000 + 4800 187.6927 -2422.0727 0 326.07474 14.252141 8000000 + 5000 188.21075 -2428.1325 0 327.60023 14.694135 8000000 +Loop time of 9.49245 on 1 procs for 5000 steps with 9913 atoms + +Performance: 45.510 ns/day, 0.527 hours/ns, 526.734 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 | 5.3698 | 5.3698 | 5.3698 | 0.0 | 56.57 +Bond | 0.00036337 | 0.00036337 | 0.00036337 | 0.0 | 0.00 +Neigh | 3.0911 | 3.0911 | 3.0911 | 0.0 | 32.56 +Comm | 0.039329 | 0.039329 | 0.039329 | 0.0 | 0.41 +Output | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.01 +Modify | 0.86293 | 0.86293 | 0.86293 | 0.0 | 9.09 +Other | | 0.1279 | | | 1.35 + +Nlocal: 9913 ave 9913 max 9913 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: 97756 ave 97756 max 97756 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 97756 +Ave neighs/atom = 9.8613941 +Ave special neighs/atom = 0 +Neighbor list builds = 375 +Dangerous builds = 1 + +Total wall time: 0:00:09 diff --git a/examples/mesh/log.11May22.mesh_box.g++.4 b/examples/mesh/log.11May22.mesh_box.g++.4 new file mode 100644 index 0000000000..efb58b1751 --- /dev/null +++ b/examples/mesh/log.11May22.mesh_box.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (4 May 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +units real +atom_style hybrid sphere bond +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:130) + +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 50 250 50 250 50 250 units box +create_box 2 box +Created orthogonal box = (50 50 50) to (250 250 250) + 1 by 2 by 2 MPI processor grid +region particles block 110 190 110 190 110 190 units box +create_atoms 1 region particles +Created 4913 atoms + using lattice units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.001 seconds +region lid block 100 110 50 250 50 250 units box +group mobile type 1 +4913 atoms in group mobile +set type 1 diameter 7.0 +Setting atom values ... + 4913 settings made for diameter + +# create_atoms 2 mesh open_box.stl meshmode bisect 4.0 units box +create_atoms 2 mesh open_box.stl meshmode qrand 0.1 units box +Reading STL object Open Box from file open_box.stl + read 10 triangles with 2000.00 atoms per triangle added in quasi-random mode +Created 5000 atoms + using box units in orthogonal box = (50 50 50) to (250 250 250) + create_atoms CPU = 0.001 seconds +group mesh type 2 +5000 atoms in group mesh + +pair_style lj/cut 8.76 +pair_coeff 1 1 0.2339 3.504 +pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) +pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 +pair_coeff 2 2 0.0 1.0 +mass * 39.95 + +neigh_modify exclude type 2 2 + +timestep 1.0 + +run 0 post no +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.76 + ghost atom cutoff = 10.76 + binsize = 5.38, bins = 38 38 38 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.474 | 5.491 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -1778.6527 0 -1778.6527 -27.271044 +Loop time of 2.8725e-06 on 4 procs for 0 steps with 9913 atoms + + +fix dir mobile oneway 10 lid x +fix move mobile nve +fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 +fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box + +reset_timestep 0 time 0.0 +velocity mobile create 150.0 54634234 + +compute ptemp mobile temp +thermo_modify temp ptemp +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) + +thermo 200 +compute ke all ke/atom +#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180 +#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white +#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz + + +run 5000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.011 | 6.046 | 6.072 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 150 -1778.6527 0 417.60814 -14.721534 8000000 + 200 178.90737 -2298.4303 0 321.08483 15.681113 8000000 + 400 182.18748 -2339.8994 0 327.64208 13.983929 8000000 + 600 182.78421 -2363.0316 0 313.24702 15.533691 8000000 + 800 185.27077 -2397.561 0 315.12532 14.162041 8000000 + 1000 185.59249 -2394.3379 0 323.05898 14.45888 8000000 + 1200 184.9041 -2365.2474 0 342.07022 14.281891 8000000 + 1400 186.59058 -2397.5471 0 334.46342 15.095686 8000000 + 1600 184.44411 -2386.6701 0 313.91242 16.825132 8000000 + 1800 188.29985 -2432.366 0 324.6713 15.109591 8000000 + 2000 187.05565 -2423.8405 0 314.97946 15.67693 8000000 + 2200 187.02332 -2411.5557 0 326.79085 14.702305 8000000 + 2400 185.67262 -2386.3932 0 332.17677 15.796702 8000000 + 2600 185.97931 -2411.0423 0 312.01823 16.15444 8000000 + 2800 187.2186 -2403.7584 0 337.44748 15.197009 8000000 + 3000 185.18778 -2388.9601 0 322.51107 16.289848 8000000 + 3200 186.38078 -2396.9152 0 332.02344 15.860688 8000000 + 3400 184.95984 -2386.3632 0 321.77041 16.513329 8000000 + 3600 187.94957 -2408.3205 0 343.58806 13.931044 8000000 + 3800 187.1454 -2413.0585 0 327.07559 14.801401 8000000 + 4000 186.12517 -2394.4218 0 330.77436 14.257144 8000000 + 4200 186.91955 -2407.2113 0 329.61591 14.869086 8000000 + 4400 184.72142 -2382.9411 0 321.70176 15.898793 8000000 + 4600 186.8458 -2408.8059 0 326.94154 14.766765 8000000 + 4800 187.28977 -2397.6811 0 344.56676 15.301534 8000000 + 5000 185.17839 -2378.709 0 332.62466 16.043707 8000000 +Loop time of 3.41925 on 4 procs for 5000 steps with 9913 atoms + +Performance: 126.344 ns/day, 0.190 hours/ns, 1462.309 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 | 1.011 | 1.4158 | 1.8652 | 31.9 | 41.41 +Bond | 0.00026998 | 0.00029559 | 0.00031513 | 0.0 | 0.01 +Neigh | 0.60535 | 0.82114 | 1.0415 | 21.6 | 24.02 +Comm | 0.19046 | 0.88593 | 1.5316 | 63.7 | 25.91 +Output | 0.00067893 | 0.00085803 | 0.001033 | 0.0 | 0.03 +Modify | 0.20164 | 0.23804 | 0.27649 | 6.5 | 6.96 +Other | | 0.05722 | | | 1.67 + +Nlocal: 2478.25 ave 2954 max 2037 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 1043.25 ave 1146 max 940 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 24605.8 ave 32065 max 17721 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 98423 +Ave neighs/atom = 9.9286795 +Ave special neighs/atom = 0 +Neighbor list builds = 371 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/mesh/log.8May22.mesh_box.g++.1 b/examples/mesh/log.8May22.mesh_box.g++.1 deleted file mode 100644 index ba8ab1935d..0000000000 --- a/examples/mesh/log.8May22.mesh_box.g++.1 +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (4 May 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -units real -atom_style hybrid sphere bond -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:130) - -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 50 250 50 250 50 250 units box -create_box 2 box -Created orthogonal box = (50 50 50) to (250 250 250) - 1 by 1 by 1 MPI processor grid -region particles block 110 190 110 190 110 190 units box -create_atoms 1 region particles -Created 4913 atoms - using lattice units in orthogonal box = (50 50 50) to (250 250 250) - create_atoms CPU = 0.001 seconds -region lid block 100 110 50 250 50 250 units box -group mobile type 1 -4913 atoms in group mobile -set type 1 diameter 7.0 -Setting atom values ... - 4913 settings made for diameter - -create_atoms 2 mesh open_box.stl units box radthresh 4.0 -Reading STL object Open Box from file open_box.stl - read 10 triangles with 512.00 atoms per triangle -Created 5120 atoms - using box units in orthogonal box = (50 50 50) to (250 250 250) - create_atoms CPU = 0.001 seconds -group mesh type 2 -5120 atoms in group mesh - -pair_style lj/cut 8.76 -pair_coeff 1 1 0.2339 3.504 -pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) -pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 -pair_coeff 2 2 0.0 1.0 -mass * 39.95 - -neigh_modify exclude type 2 2 - -timestep 1.0 - -run 0 post no -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.76 - ghost atom cutoff = 10.76 - binsize = 5.38, bins = 38 38 38 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.641 | 5.641 | 5.641 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -1778.6527 0 -1778.6527 -27.271044 -Loop time of 1.544e-06 on 1 procs for 0 steps with 10033 atoms - - -fix dir mobile oneway 10 lid x -fix move mobile nve -fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 -fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box - -reset_timestep 0 time 0.0 -velocity mobile create 150.0 54634234 - -compute ptemp mobile temp -thermo_modify temp ptemp -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) - -thermo 200 -compute ke all ke/atom -#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180 -#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white -#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz - - -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 6.157 | 6.157 | 6.157 Mbytes - Step Temp E_pair E_mol TotEng Press Volume - 0 150 -1778.6527 0 417.60814 -14.721534 8000000 - 200 179.71663 -2353.7693 0 277.59468 14.591893 8000000 - 400 181.98778 -2346.3965 0 318.22101 14.694157 8000000 - 600 183.48983 -2373.9255 0 312.68467 15.032091 8000000 - 800 183.99836 -2366.1103 0 327.94574 15.154418 8000000 - 1000 186.19063 -2405.1258 0 321.02886 14.881141 8000000 - 1200 185.74206 -2396.0437 0 323.54307 15.729931 8000000 - 1400 188.03786 -2424.6865 0 328.5147 15.077756 8000000 - 1600 187.4202 -2437.7998 0 306.35792 16.323387 8000000 - 1800 186.98057 -2417.0238 0 320.69695 14.445045 8000000 - 2000 185.81788 -2404.4322 0 316.26462 15.382214 8000000 - 2200 185.60774 -2386.4973 0 331.12284 15.033058 8000000 - 2400 187.14304 -2409.5005 0 330.5991 15.226519 8000000 - 2600 186.63304 -2410.3607 0 322.27162 15.010459 8000000 - 2800 185.96347 -2421.8039 0 301.02465 15.577503 8000000 - 3000 185.22976 -2387.0491 0 325.03669 16.111731 8000000 - 3200 186.32095 -2414.4926 0 313.5702 14.41138 8000000 - 3400 186.75847 -2414.3018 0 320.16692 15.224392 8000000 - 3600 184.82282 -2391.1485 0 314.97889 15.96507 8000000 - 3800 185.71262 -2381.6131 0 337.54256 14.870266 8000000 - 4000 186.58931 -2399.6637 0 332.32827 14.434356 8000000 - 4200 185.27225 -2400.3577 0 312.35024 15.429373 8000000 - 4400 183.90694 -2367.1261 0 325.59133 16.558529 8000000 - 4600 185.84295 -2403.8288 0 317.23517 14.371372 8000000 - 4800 184.58178 -2359.4293 0 343.16897 15.516075 8000000 - 5000 186.15467 -2412.7678 0 312.86031 15.366761 8000000 -Loop time of 9.53365 on 1 procs for 5000 steps with 10033 atoms - -Performance: 45.313 ns/day, 0.530 hours/ns, 524.458 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 | 5.3496 | 5.3496 | 5.3496 | 0.0 | 56.11 -Bond | 0.00036644 | 0.00036644 | 0.00036644 | 0.0 | 0.00 -Neigh | 3.1301 | 3.1301 | 3.1301 | 0.0 | 32.83 -Comm | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.40 -Output | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 -Modify | 0.88529 | 0.88529 | 0.88529 | 0.0 | 9.29 -Other | | 0.1289 | | | 1.35 - -Nlocal: 10033 ave 10033 max 10033 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: 98536 ave 98536 max 98536 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 98536 -Ave neighs/atom = 9.8211901 -Ave special neighs/atom = 0 -Neighbor list builds = 374 -Dangerous builds = 0 - -Total wall time: 0:00:09 diff --git a/examples/mesh/log.8May22.mesh_box.g++.4 b/examples/mesh/log.8May22.mesh_box.g++.4 deleted file mode 100644 index a255fdd55c..0000000000 --- a/examples/mesh/log.8May22.mesh_box.g++.4 +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (4 May 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -units real -atom_style hybrid sphere bond -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:130) - -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 50 250 50 250 50 250 units box -create_box 2 box -Created orthogonal box = (50 50 50) to (250 250 250) - 1 by 2 by 2 MPI processor grid -region particles block 110 190 110 190 110 190 units box -create_atoms 1 region particles -Created 4913 atoms - using lattice units in orthogonal box = (50 50 50) to (250 250 250) - create_atoms CPU = 0.001 seconds -region lid block 100 110 50 250 50 250 units box -group mobile type 1 -4913 atoms in group mobile -set type 1 diameter 7.0 -Setting atom values ... - 4913 settings made for diameter - -create_atoms 2 mesh open_box.stl units box radthresh 4.0 -Reading STL object Open Box from file open_box.stl - read 10 triangles with 512.00 atoms per triangle -Created 5120 atoms - using box units in orthogonal box = (50 50 50) to (250 250 250) - create_atoms CPU = 0.000 seconds -group mesh type 2 -5120 atoms in group mesh - -pair_style lj/cut 8.76 -pair_coeff 1 1 0.2339 3.504 -pair_coeff 1 2 0.2339 7.008 $(7.008*2^(1.0/6.0)) -pair_coeff 1 2 0.2339 7.008 7.8662140345520858986 -pair_coeff 2 2 0.0 1.0 -mass * 39.95 - -neigh_modify exclude type 2 2 - -timestep 1.0 - -run 0 post no -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.76 - ghost atom cutoff = 10.76 - binsize = 5.38, bins = 38 38 38 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.476 | 5.493 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -1778.6527 0 -1778.6527 -27.271044 -Loop time of 3.34625e-06 on 4 procs for 0 steps with 10033 atoms - - -fix dir mobile oneway 10 lid x -fix move mobile nve -fix load all balance 1000 1.1 shift xyz 10 1.01 weight neigh 0.5 weight group 2 mesh 0.1 mobile 1.0 -fix rot mesh move rotate 150.0 150.0 150.0 1.0 0.0 0.0 500000.0 units box - -reset_timestep 0 time 0.0 -velocity mobile create 150.0 54634234 - -compute ptemp mobile temp -thermo_modify temp ptemp -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:520) - -thermo 200 -compute ke all ke/atom -#dump 2 all movie 200 mesh.mkv c_ke radius size 960 1440 zoom 1.5 box no 0.0 view 120 180 -#dump_modify 2 bitrate 4000 framerate 12 color orange 1.0 0.5 0.0 amap min max cf 0.0 6 min blue 0.1 fuchsia 0.2 red 0.4 orange 0.6 yellow max white -#dump 1 all custom 500 open_box.lammpstrj id type mol x y z vx vy vz - - -run 5000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 5.998 | 6.028 | 6.059 Mbytes - Step Temp E_pair E_mol TotEng Press Volume - 0 150 -1778.6527 0 417.60814 -14.721534 8000000 - 200 178.85669 -2312.6876 0 306.08541 15.832907 8000000 - 400 182.01107 -2334.4183 0 330.54024 14.457841 8000000 - 600 183.04428 -2348.8534 0 331.23317 15.166984 8000000 - 800 185.68203 -2396.0112 0 322.69659 14.155191 8000000 - 1000 185.58372 -2376.7148 0 340.55362 14.125122 8000000 - 1200 184.96212 -2401.9634 0 306.20372 14.791738 8000000 - 1400 186.67578 -2392.327 0 340.93097 14.859731 8000000 - 1600 186.98761 -2418.1463 0 319.67739 15.173567 8000000 - 1800 188.23692 -2431.082 0 325.03382 15.02044 8000000 - 2000 184.29434 -2378.8865 0 319.50307 16.504785 8000000 - 2200 187.1493 -2395.48 0 344.71119 14.464979 8000000 - 2400 186.60933 -2409.0279 0 323.25719 15.165523 8000000 - 2600 185.29773 -2391.0001 0 322.08084 15.967212 8000000 - 2800 185.05884 -2376.7398 0 332.84337 14.263097 8000000 - 3000 185.03409 -2385.6071 0 323.61377 15.053931 8000000 - 3200 185.37823 -2400.0415 0 314.21823 16.076039 8000000 - 3400 187.03675 -2424.3537 0 314.18955 14.596162 8000000 - 3600 185.55628 -2397.9284 0 318.93826 14.036493 8000000 - 3800 187.10605 -2408.018 0 331.54002 14.527143 8000000 - 4000 186.2403 -2410.4382 0 316.44375 15.342402 8000000 - 4200 187.32974 -2389.1104 0 353.72276 13.931896 8000000 - 4400 189.27742 -2435.0111 0 336.33944 14.316321 8000000 - 4600 189.26108 -2453.7231 0 317.38821 15.615617 8000000 - 4800 187.9187 -2429.9397 0 321.51688 15.226135 8000000 - 5000 186.91414 -2428.2233 0 308.52478 15.780318 8000000 -Loop time of 3.39374 on 4 procs for 5000 steps with 10033 atoms - -Performance: 127.293 ns/day, 0.189 hours/ns, 1473.303 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 | 1.0734 | 1.4274 | 1.7321 | 24.7 | 42.06 -Bond | 0.00031015 | 0.00032026 | 0.00033017 | 0.0 | 0.01 -Neigh | 0.65409 | 0.83138 | 1.0016 | 17.4 | 24.50 -Comm | 0.33062 | 0.82642 | 1.379 | 52.2 | 24.35 -Output | 0.00070506 | 0.00086089 | 0.0010669 | 0.0 | 0.03 -Modify | 0.21589 | 0.24797 | 0.28078 | 5.5 | 7.31 -Other | | 0.05935 | | | 1.75 - -Nlocal: 2508.25 ave 2930 max 2111 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 1038.5 ave 1110 max 985 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 24668.2 ave 32893 max 17327 min -Histogram: 1 1 0 0 0 0 0 1 0 1 - -Total # of neighbors = 98673 -Ave neighs/atom = 9.834845 -Ave special neighs/atom = 0 -Neighbor list builds = 371 -Dangerous builds = 0 - -Total wall time: 0:00:03 diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index b84e9c6710..0b3a14403c 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -56,8 +56,9 @@ enum { BOX, REGION, SINGLE, RANDOM, MESH }; enum { ATOM, MOLECULE }; enum { COUNT, INSERT, INSERT_SELECTED }; enum { NONE, RATIO, SUBSET }; -enum { TRICENTER, QUASIRANDOM }; +enum { BISECTION, QUASIRANDOM }; +static constexpr const char *mesh_name[] = {"recursive bisection", "quasi-random"}; /* ---------------------------------------------------------------------- */ CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {} @@ -89,7 +90,6 @@ void CreateAtoms::command(int narg, char **arg) ntype = utils::inumeric(FLERR, arg[0], false, lmp); const char *meshfile; - radthresh = 1.0; int iarg; if (strcmp(arg[1], "box") == 0) { style = BOX; @@ -138,7 +138,6 @@ void CreateAtoms::command(int narg, char **arg) int scaleflag = 1; remapflag = 0; - mesh_style = TRICENTER; mode = ATOM; int molseed; ranmol = nullptr; @@ -152,7 +151,8 @@ void CreateAtoms::command(int narg, char **arg) maxtry = DEFAULT_MAXTRY; radscale = 1.0; radthresh = domain->lattice->xlattice; - + mesh_style = BISECTION; + mesh_density = 1.0; nbasis = domain->lattice->nbasis; basistype = new int[nbasis]; for (int i = 0; i < nbasis; i++) basistype[i] = ntype; @@ -261,31 +261,27 @@ void CreateAtoms::command(int narg, char **arg) maxtry = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (maxtry <= 0) error->all(FLERR, "Illegal create_atoms command"); iarg += 2; + } else if (strcmp(arg[iarg], "meshmode") == 0) { + if (style != MESH) + error->all(FLERR, "Create_atoms meshmode can only be used with mesh style"); + if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms meshmode", error); + if (strcmp(arg[iarg + 1], "bisect") == 0) { + mesh_style = BISECTION; + radthresh = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + } else if (strcmp(arg[iarg + 1], "qrand") == 0) { + mesh_style = QUASIRANDOM; + mesh_density = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + } else + error->all(FLERR, "Unknown create_atoms meshmode {}", arg[iarg + 2]); + iarg += 3; } else if (strcmp(arg[iarg], "radscale") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radscale", error); - if (style != MESH) - error->all(FLERR, "Create_atoms radscale can only be used with mesh style"); - if (mesh_style != TRICENTER) - error->all(FLERR, "Create_atoms radscale can only be used with tricenter mesh style"); + if ((style != MESH) && (mesh_style != BISECTION)) + error->all(FLERR, "Create_atoms radscale can only be used with mesh style in bisect mode"); if (!atom->radius_flag) error->all(FLERR, "Must have atom attribute radius to set radscale factor"); radscale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg], "radthresh") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radthresh", error); - if (style != MESH) - error->all(FLERR, "Create_atoms radthresh can only be used with mesh style"); - if (mesh_style != TRICENTER) - error->all(FLERR, "Create_atoms radthresh can only be used with tricenter mesh style"); - radthresh = utils::numeric(FLERR, arg[iarg + 1], false, lmp); - iarg += 2; - } else if (strcmp(arg[iarg], "quasirandom") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms quasirandom", error); - if (style != MESH) - error->all(FLERR, "Create_atoms quasirandom can only be used with mesh style"); - mesh_style = QUASIRANDOM; - mesh_density = utils::numeric(FLERR, arg[iarg + 1], false, lmp); - iarg += 2; } else error->all(FLERR, "Illegal create_atoms command option {}", arg[iarg]); } @@ -864,7 +860,7 @@ void CreateAtoms::add_random() or split into two halves along the longest side and recurse ------------------------------------------------------------------------- */ -int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid) +int CreateAtoms::add_bisection(const double vert[3][3], tagint molid) { double center[3], temp[3]; @@ -917,8 +913,8 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid) } } - ilocal = add_tricenter(vert1, molid); - ilocal += add_tricenter(vert2, molid); + ilocal = add_bisection(vert1, molid); + ilocal += add_bisection(vert2, molid); } else { /* @@ -983,7 +979,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) for (int i = 0; i < nparticles; i++) { // Define point in unit square xi = (i + 1) * INV_P_CONST; - yi = (i + 1) * INV_SQ_P_CONST; // Add seed function of vertices + yi = (i + 1) * INV_SQ_P_CONST; // Add seed function of vertices xi += seed; yi += seed; @@ -1014,7 +1010,6 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) int idx = atom->nlocal - 1; if (atom->molecule_flag) atom->molecule[idx] = molid; } - } return nparticles; @@ -1044,11 +1039,11 @@ void CreateAtoms::add_mesh(const char *filename) FILE *fp = fopen(filename, "r"); if (fp == nullptr) error->one(FLERR, "Cannot open file {}: {}", filename, utils::getsyserror()); - TextFileReader reader(fp, "triangles"); + TextFileReader reader(fp, "STL mesh"); try { char *line = reader.next_line(); if (!line || !utils::strmatch(line, "^solid")) - throw TokenizerException("Invalid triangles file format", ""); + throw TokenizerException("Invalid STL mesh file format", ""); line += 6; if (comm->me == 0) @@ -1085,12 +1080,14 @@ void CreateAtoms::add_mesh(const char *filename) if (!line || !utils::strmatch(line, "^ *endfacet")) throw TokenizerException("Error reading endfacet", ""); + // now we have the three vertices ... proceed with adding atoms ++ntriangle; - if (mesh_style == TRICENTER) { - // now we have three vertices ... proceed with adding atom in center of triangle - // or splitting recursively into halves as needed to get the desired density - atomlocal += add_tricenter(vert, molid); + if (mesh_style == BISECTION) { + // add in center of triangle or bisecting recursively along longest edge + // as needed to get the desired atom density/radii + atomlocal += add_bisection(vert, molid); } else if (mesh_style == QUASIRANDOM) { + // add quasi-random distribution of atoms atomlocal += add_quasirandom(vert, molid); } } @@ -1102,7 +1099,8 @@ void CreateAtoms::add_mesh(const char *filename) MPI_Allreduce(&atomlocal, &atomall, 1, MPI_LMP_BIGINT, MPI_SUM, world); double ratio = (double) atomall / (double) ntriangle; if (comm->me == 0) - utils::logmesg(lmp, " read {} triangles with {:.2f} atoms per triangle\n", ntriangle, ratio); + utils::logmesg(lmp, " read {} triangles with {:.2f} atoms per triangle added in {} mode\n", + ntriangle, ratio, mesh_name[mesh_style]); } } diff --git a/src/create_atoms.h b/src/create_atoms.h index dcd0a87d94..dfd24ec1ba 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -67,7 +67,7 @@ class CreateAtoms : public Command { void add_single(); void add_random(); void add_mesh(const char *); - int add_tricenter(const double [3][3], tagint); + int add_bisection(const double [3][3], tagint); int add_quasirandom(const double [3][3], tagint); void add_lattice(); void loop_lattice(int); From 042564decda7ce60000eed3b5d76ec4122f885dd Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 12 May 2022 16:48:03 -0600 Subject: [PATCH 18/31] add deprecation info for old porosity option --- src/delete_atoms.cpp | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 991584d07b..998dcf0149 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -75,7 +75,18 @@ void DeleteAtoms::command(int narg, char **arg) delete_overlap(narg, arg); else if (strcmp(arg[0], "partial") == 0) delete_partial(narg, arg); - else if (strcmp(arg[0], "variable") == 0) + // deprecated old version of this option + else if (strcmp(arg[0], "porosity") == 0) { + if (comm->me == 0) { + printf("Deprecated version: " + "delete_atoms porosity group-ID region-ID frac seed\n"); + printf("Equivalent new version: " + "delete_atoms partial fraction frac 0 group-ID region-ID seed\n"); + printf("In both versions 'frac' = numeric fraction 0.0 to 1.0 \n"); + printf("Change integer arg 0 to 1 if want exact fraction deleted\n"); + } + error->all(FLERR,"Delete_atoms porosity option has been deprecated\n"); + } else if (strcmp(arg[0], "variable") == 0) delete_variable(narg, arg); else error->all(FLERR, "Unknown delete_atoms sub-command: {}", arg[0]); From 90e2d9e96606b7b81900645b0ae647d9024a3880 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 12 May 2022 16:51:24 -0600 Subject: [PATCH 19/31] tweak code comments --- src/delete_atoms.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 998dcf0149..d10b3d396b 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -75,7 +75,7 @@ void DeleteAtoms::command(int narg, char **arg) delete_overlap(narg, arg); else if (strcmp(arg[0], "partial") == 0) delete_partial(narg, arg); - // deprecated old version of this option + // deprecated porosity option, now included in new partial option else if (strcmp(arg[0], "porosity") == 0) { if (comm->me == 0) { printf("Deprecated version: " From c41ad91a9d86050632deeeb3761db0d1394e5954 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 13 May 2022 12:18:22 -0400 Subject: [PATCH 20/31] add support for reading binary STL files --- doc/src/create_atoms.rst | 28 +++++++++++----------- src/create_atoms.cpp | 50 +++++++++++++++++++++++++++++++++++++--- 2 files changed, 62 insertions(+), 16 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 492253bffc..ccf987e726 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -21,7 +21,7 @@ Syntax *single* args = x y z x,y,z = coordinates of a single particle (distance units) *mesh* args = STL-file - STL-file = file with triangle mesh in ASCII STL format + STL-file = file with triangle mesh in STL format *random* args = N seed region-ID N = number of particles to create seed = random # seed (positive integer) @@ -136,18 +136,20 @@ positions. :align: right :target: _images/marble_race.jpg -For the *mesh* style, a file with a triangle mesh in `ASCII STL format -`_ is read -and one or more particles are placed into the area of each triangle. -Binary STL files (e.g. as frequently offered for 3d-printing) can be -converted to ASCII with the :ref:`stl_bin2txt tool `. The -use of the *units box* option is required. There are two algorithms for -placing atoms available: *bisect* and *qrand*. They can be selected via -the *meshmode* option; *bisect* is the default. If the atom style allows -to set a per-atom radius this radius is set to the average -distance of the triangle vertices from its center times the value of the -*radscale* keyword (default: 1.0). If the atom style supports it, the -atoms created from the mesh are assigned a new molecule ID. +For the *mesh* style, a file with a triangle mesh in `STL format +`_ is read and one or +more particles are placed into the area of each triangle. The reader +supports both ASCII and binary files conforming to the format on the +Wikipedia page. Binary STL files (e.g. as frequently offered for +3d-printing) also be first converted to ASCII for editing with the +:ref:`stl_bin2txt tool `. The use of the *units box* option +is required. There are two algorithms for placing atoms available: +*bisect* and *qrand*. They can be selected via the *meshmode* option; +*bisect* is the default. If the atom style allows to set a per-atom +radius this radius is set to the average distance of the triangle +vertices from its center times the value of the *radscale* keyword +(default: 1.0). If the atom style supports it, the atoms created from +the mesh are assigned a new molecule ID. In *bisect* mode a particle is created at the center of each triangle unless the average distance of the triangle vertices from its center is diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 0b3a14403c..e24b20e02f 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -1036,9 +1036,11 @@ void CreateAtoms::add_mesh(const char *filename) molid = maxmol + 1; } - FILE *fp = fopen(filename, "r"); + FILE *fp = fopen(filename, "rb"); if (fp == nullptr) error->one(FLERR, "Cannot open file {}: {}", filename, utils::getsyserror()); + // first try reading the file in ASCII format + TextFileReader reader(fp, "STL mesh"); try { char *line = reader.next_line(); @@ -1047,7 +1049,7 @@ void CreateAtoms::add_mesh(const char *filename) line += 6; if (comm->me == 0) - utils::logmesg(lmp, "Reading STL object {} from file {}\n", utils::trim(line), filename); + utils::logmesg(lmp, "Reading STL object {} from text file {}\n", utils::trim(line), filename); while ((line = reader.next_line())) { @@ -1092,7 +1094,49 @@ void CreateAtoms::add_mesh(const char *filename) } } } catch (std::exception &e) { - error->all(FLERR, "Error reading triangles from file {}: {}", filename, e.what()); + + // if ASCII failed for the first line, try reading as binary + if (utils::strmatch(e.what(), "^Invalid STL mesh file format")) { + char title[80]; + float triangle[12]; + uint32_t ntri; + uint16_t attr; + size_t count; + + rewind(fp); + count = fread(title, sizeof(char), 80, fp); + title[79] = '\0'; + count = fread(&ntri, sizeof(ntri), 1, fp); + if (count <= 0) { + error->all(FLERR, "Error reading STL file {}: {}", filename, utils::getsyserror()); + } else { + if (comm->me == 0) + utils::logmesg(lmp, "Reading STL object {} from binary file {}\n", utils::trim(title), + filename); + } + + for (uint32_t i = 0U; i < ntri; ++i) { + count = fread(triangle, sizeof(float), 12, fp); + if (count != 12) + error->all(FLERR, "Error reading STL file {}: {}", filename, utils::getsyserror()); + count = fread(&attr, sizeof(attr), 1, fp); + + for (int j = 0; j < 3; ++j) + for (int k = 0; k < 3; ++k) vert[j][k] = triangle[3 * j + 3 + k]; + + ++ntriangle; + if (mesh_style == BISECTION) { + // add in center of triangle or bisecting recursively along longest edge + // as needed to get the desired atom density/radii + atomlocal += add_bisection(vert, molid); + } else if (mesh_style == QUASIRANDOM) { + // add quasi-random distribution of atoms + atomlocal += add_quasirandom(vert, molid); + } + } + } else { + error->all(FLERR, "Error reading triangles from file {}: {}", filename, e.what()); + } } if (ntriangle > 0) { From 55fef9a482d166c5c53d50c3abac99ce1e5f87a5 Mon Sep 17 00:00:00 2001 From: Joel Thomas Clemmer <=> Date: Sat, 14 May 2022 11:39:20 -0600 Subject: [PATCH 21/31] Fixing typos and cleaning up quasirandom comments --- doc/src/create_atoms.rst | 12 ++++++------ src/create_atoms.cpp | 6 +++--- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index ccf987e726..77aadfa2f8 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -141,12 +141,12 @@ For the *mesh* style, a file with a triangle mesh in `STL format more particles are placed into the area of each triangle. The reader supports both ASCII and binary files conforming to the format on the Wikipedia page. Binary STL files (e.g. as frequently offered for -3d-printing) also be first converted to ASCII for editing with the +3d-printing) can also be first converted to ASCII for editing with the :ref:`stl_bin2txt tool `. The use of the *units box* option is required. There are two algorithms for placing atoms available: *bisect* and *qrand*. They can be selected via the *meshmode* option; -*bisect* is the default. If the atom style allows to set a per-atom -radius this radius is set to the average distance of the triangle +*bisect* is the default. If the atom style allows one to set a per-atom +radius, this radius is set to the average distance of the triangle vertices from its center times the value of the *radscale* keyword (default: 1.0). If the atom style supports it, the atoms created from the mesh are assigned a new molecule ID. @@ -157,14 +157,14 @@ larger than the *radthresh* value (default is lattice spacing in x-direction). In case the average distance is over the threshold, the triangle is recursively split into two halves along the the longest side until the threshold is reached. There will be at least one sphere per -triangle. The value of *radthresh* is set as argument to *meshmode +triangle. The value of *radthresh* is set as an argument to *meshmode bisect*. In *qrand* mode a quasirandom sequence is used to distribute particles on mesh triangles using an approach by :ref:`(Roberts) `. -Particles are added to the triangle until minimum number density is met +Particles are added to the triangle until the minimum number density is met or exceeded such that every triangle will have at least one particle. -The minimum number density is set as argument to the *qrand* option. +The minimum number density is set as an argument to the *qrand* option. .. note:: diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index e24b20e02f..6498195d1c 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -971,7 +971,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) MathExtra::copy3(vert[0], ref); } - // Estimate number of particles from area, could scale by RCP + // Estimate number of particles from area MathExtra::cross3(ab, ac, temp); area = 0.5 * MathExtra::len3(temp); int nparticles = ceil(mesh_density * area); @@ -979,7 +979,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) for (int i = 0; i < nparticles; i++) { // Define point in unit square xi = (i + 1) * INV_P_CONST; - yi = (i + 1) * INV_SQ_P_CONST; // Add seed function of vertices + yi = (i + 1) * INV_SQ_P_CONST; xi += seed; yi += seed; @@ -987,7 +987,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) xi = std::fmod(xi, 1.0); yi = std::fmod(yi, 1.0); - // Map to tirangle using parallelogram method + // Map to triangle using parallelogram method if ((xi + yi) < 1) { MathExtra::scale3(xi, ac, point); MathExtra::scale3(yi, ab, temp); From f62363516c3e954240d28983f92988c6e85297ce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 15 May 2022 01:56:45 -0400 Subject: [PATCH 22/31] streamline the refactored interface for delete_atoms partial some more --- doc/src/delete_atoms.rst | 49 +++++++++++++------------- src/delete_atoms.cpp | 75 ++++++++++++++++++---------------------- 2 files changed, 58 insertions(+), 66 deletions(-) diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index 40ad2bffee..a12aa290f3 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -20,14 +20,14 @@ Syntax cutoff = delete one atom from pairs of atoms within the cutoff (distance units) group1-ID = one atom in pair must be in this group group2-ID = other atom in pair must be in this group - *partial* args = pstyle pvalue pflag group-ID region-ID seed + *partial* args = pstyle value flag group-ID region-ID seed pstyle = *fraction* or *count* for *fraction*: - pvalue = fraction (0.0 to 1.0) of eligible atoms to delete - pflag = 0 for approximate deletion, 1 for exact deletion + value = fraction (0.0 to 1.0) of eligible atoms to delete + flag = no/off for fast approximate deletion, yes/on for exact deletion for *count*: - pvalue = number of eligible atoms to delete - pflag = 0 for warning if count > eligible atoms, 1 for error + value = number of atoms to delete + flag = no/off for warning if count > eligible atoms, yes/on for error group-ID = group within which to perform deletions region-ID = region within which to perform deletions or NULL to only impose the group criterion @@ -93,27 +93,28 @@ atoms to delete are chosen randomly using the specified random number *seed*. In all cases, which atoms are deleted may vary when running on different numbers of processors. -For *pstyle* = *fraction*, the specified *pvalue* fraction (0.0 to -1.0) of eligible atoms are deleted. If *pflag* is set to 0, then the -number deleted will be approximate. If *pflag* is set to 1, then the -number deleted will be exactly the requested fraction, but for very -large systems the selection of deleted atoms may take longer to -calculate. +For *pstyle* = *fraction*, the specified fraction *value*(0.0 to 1.0) of +eligible atoms are deleted. If the *flag* is set to no/off/0, then the +number of deleted atoms will be approximate, but the operation will +always be fast. If instead the *flag* is set to yes/on/1, then the +number deleted will be match the requested fraction as close as +possible, but for very large systems the selection of deleted atoms will +take additional time to determine. -For *pstyle* = *count*, the specified integer *pvalue* number of -eligible atoms are deleted. If *pflag* is set to 0, then if the -requested number is larger then the number of eligible atoms, a -warning is issued. If *pflag* is set to one, an error is triggered -and LAMMPS will exit. In both cases exactly the number of requested -atoms will be deleted (unless larger than eligible count). For very -large systems the selection of deleted atoms will require the same -time as *pstyle* = *fraction* with *pflag* = 1. +For *pstyle* = *count*, the specified integer *value* is the number of +eligible atoms are deleted. If the *flag* is set to no/off/0, then +if the requested number is larger then the number of eligible atoms, +a warning is issued and only the eligible atoms are deleted instead of +the requested *value*. If the *flag* is set to yes/on/1, an error is +triggered instead and LAMMPS will exit. For very large systems the +selection of atoms to delete may take additional time same as for requesting +the exact fraction with time as *pstyle* = *fraction*. -Which atoms are eligible for deletion for style *partial* is -determined by the specified *group-ID* and *region-ID*. To be -eligible, an atom must be in both the specified group and region. If -*group-ID* = all, there is effectively no group criterion. If -*region-ID* is specified as NULL, no region criterion is imposed. +Which atoms are eligible for deletion for style *partial* is determined +by the specified *group-ID* and *region-ID*. To be eligible, an atom +must be in both the specified group and region. If *group-ID* = all, +there is effectively no group criterion. If *region-ID* is specified as +NULL, no region criterion is imposed. For style *variable*, all atoms for which the atom-style variable with the given name evaluates to non-zero will be deleted. Additional atoms diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index d10b3d396b..aae7c24898 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -40,7 +40,7 @@ using namespace LAMMPS_NS; -enum{FRACTION,COUNT}; +enum { UNKNOWN, FRACTION, COUNT }; /* ---------------------------------------------------------------------- */ @@ -77,15 +77,9 @@ void DeleteAtoms::command(int narg, char **arg) delete_partial(narg, arg); // deprecated porosity option, now included in new partial option else if (strcmp(arg[0], "porosity") == 0) { - if (comm->me == 0) { - printf("Deprecated version: " - "delete_atoms porosity group-ID region-ID frac seed\n"); - printf("Equivalent new version: " - "delete_atoms partial fraction frac 0 group-ID region-ID seed\n"); - printf("In both versions 'frac' = numeric fraction 0.0 to 1.0 \n"); - printf("Change integer arg 0 to 1 if want exact fraction deleted\n"); - } - error->all(FLERR,"Delete_atoms porosity option has been deprecated\n"); + error->all(FLERR, + "The delete_atoms 'porosity' keyword has been removed.\n" + "Please use: delete_atoms partial fraction frac exact group-ID region-ID seed\n"); } else if (strcmp(arg[0], "variable") == 0) delete_variable(narg, arg); else @@ -432,43 +426,36 @@ void DeleteAtoms::delete_partial(int narg, char **arg) { if (narg < 7) utils::missing_cmd_args(FLERR, "delete_atoms partial", error); - int partial_style, exactflag, errorflag; - bigint ncount; - double fraction; + int partial_style = UNKNOWN; + bool exactflag = false; + bool errorflag = false; + bigint ncount = 0; + double fraction = 0.0; - if (strcmp(arg[1],"fraction") == 0) { + if (strcmp(arg[1], "fraction") == 0) { partial_style = FRACTION; fraction = utils::numeric(FLERR, arg[2], false, lmp); - exactflag = utils::inumeric(FLERR, arg[3], false, lmp); + exactflag = utils::logical(FLERR, arg[3], false, lmp); if (fraction < 0.0 || fraction > 1.0) - error->all(FLERR,"Delete atoms partial pvalue setting is invalid"); - if (exactflag != 0 && exactflag != 1) - error->all(FLERR,"Delete atoms partial pflag setting is invalid"); - - } else if (strcmp(arg[1],"count") == 0) { + error->all(FLERR, "Delete_atoms partial fraction has invalid value: {}", fraction); + } else if (strcmp(arg[1], "count") == 0) { partial_style = COUNT; ncount = utils::bnumeric(FLERR, arg[2], false, lmp); - errorflag = utils::inumeric(FLERR, arg[3], false, lmp); - if (ncount < 0) - error->all(FLERR,"Delete atoms partial pvalue setting is invalid"); - if (errorflag != 0 && errorflag != 1) - error->all(FLERR,"Delete atoms partial pflag setting is invalid"); - exactflag = 1; - + errorflag = utils::logical(FLERR, arg[3], false, lmp); + if (ncount < 0) error->all(FLERR, "Delete_atoms partial count has invalid value: {}", ncount); + exactflag = true; } else { - error->all(FLERR,"Delete atoms partial pstyle setting is invalid"); + error->all(FLERR, "Unknown delete_atoms partial style: {}", arg[1]); } int igroup = group->find(arg[4]); - if (igroup == -1) - error->all(FLERR, "Could not find delete_atoms partial group ID {}", arg[4]); + if (igroup == -1) error->all(FLERR, "Could not find delete_atoms partial group ID {}", arg[4]); auto region = domain->get_region_by_id(arg[5]); if (!region && (strcmp(arg[5], "NULL") != 0)) error->all(FLERR, "Could not find delete_atoms partial region ID {}", arg[5]); int seed = utils::inumeric(FLERR, arg[6], false, lmp); - options(narg - 7, &arg[7]); auto ranmars = new RanMars(lmp, seed + comm->me); @@ -483,7 +470,7 @@ void DeleteAtoms::delete_partial(int narg, char **arg) double **x = atom->x; int *mask = atom->mask; - + int groupbit = group->bitmask[igroup]; if (region) region->prematch(); @@ -496,7 +483,7 @@ void DeleteAtoms::delete_partial(int narg, char **arg) if (ranmars->uniform() <= fraction) dlist[i] = 1; } - // delete exact fraction or count of atoms in both group and region + // delete exact fraction or count of atoms in both group and region } else { double **x = atom->x; @@ -515,25 +502,29 @@ void DeleteAtoms::delete_partial(int narg, char **arg) bigint bcount = count; bigint allcount; - MPI_Allreduce(&bcount,&allcount,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&bcount, &allcount, 1, MPI_LMP_BIGINT, MPI_SUM, world); if (partial_style == FRACTION) { - ncount = static_cast (fraction * allcount); + ncount = static_cast(fraction * allcount); } else if (partial_style == COUNT) { if (ncount > allcount) { - if (errorflag == 1) - error->all(FLERR,"Delete_atoms count exceeds eligible atoms"); - else if (comm->me == 0) - error->warning(FLERR,"Delete_atoms count exceeds eligible atoms"); + auto mesg = fmt::format("Delete_atoms count of {} exceeds number of eligible atoms {}", + ncount, allcount); + ncount = allcount; + if (errorflag) { + error->all(FLERR, mesg); + } else { + if (comm->me == 0) error->warning(FLERR, mesg); + } } } // make selection - int *flag = memory->create(flag,count,"delete_atoms:flag"); - int *work = memory->create(work,count,"delete_atoms:work"); + int *flag = memory->create(flag, count, "delete_atoms:flag"); + int *work = memory->create(work, count, "delete_atoms:work"); - ranmars->select_subset(ncount,count,flag,work); + ranmars->select_subset(ncount, count, flag, work); // set dlist for atom indices in flag // flag vector from select_subset() is only for eligible atoms From c0e5a03989dd095375eb4e118768395df60a00a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 15 May 2022 01:56:59 -0400 Subject: [PATCH 23/31] update tests for delete_atoms --- unittest/commands/test_delete_atoms.cpp | 40 +++++++++++++++++++++++-- 1 file changed, 37 insertions(+), 3 deletions(-) diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp index d7c37d7311..3812163a7a 100644 --- a/unittest/commands/test_delete_atoms.cpp +++ b/unittest/commands/test_delete_atoms.cpp @@ -70,8 +70,10 @@ protected: command("region left block -2.0 -1.0 INF INF INF INF"); command("region right block 0.5 2.0 INF INF INF INF"); command("region top block INF INF -2.0 -1.0 INF INF"); + command("region bottom block INF INF 0.0 4.0 INF INF"); command("set region left type 2"); command("set region right type 3"); + command("group bottom region bottom"); command("group top region top"); END_HIDE_OUTPUT(); } @@ -109,19 +111,51 @@ TEST_F(DeleteAtomsTest, Simple) ASSERT_EQ(atom->natoms, 392); HIDE_OUTPUT([&] { - command("delete_atoms porosity all right 0.5 43252"); + command("delete_atoms partial fraction 0.5 yes all right 43252"); }); - ASSERT_EQ(atom->natoms, 362); + ASSERT_EQ(atom->natoms, 364); HIDE_OUTPUT([&] { command("variable checker atom sin(4*PI*x/lx)*sin(4*PI*y/ly)*sin(4*PI*z/lz)>0"); command("delete_atoms variable checker"); }); - ASSERT_EQ(atom->natoms, 177); + ASSERT_EQ(atom->natoms, 178); + + HIDE_OUTPUT([&] { + command("delete_atoms partial count 3 no bottom right 443252"); + }); + ASSERT_EQ(atom->natoms, 175); + + HIDE_OUTPUT([&] { + command("delete_atoms partial count 50 no all NULL 434325"); + }); + ASSERT_EQ(atom->natoms, 125); + + HIDE_OUTPUT([&] { + command("delete_atoms partial fraction 0.2 no all NULL 34325"); + }); + ASSERT_EQ(atom->natoms, 104); + + HIDE_OUTPUT([&] { + command("delete_atoms partial count 50 no bottom right 77325"); + }); + ASSERT_EQ(atom->natoms, 102); TEST_FAILURE(".*ERROR: Illegal delete_atoms command: missing argument.*", command("delete_atoms");); TEST_FAILURE(".*ERROR: Unknown delete_atoms sub-command: xxx.*", command("delete_atoms xxx");); + TEST_FAILURE(".*ERROR: The delete_atoms 'porosity' keyword has been removed.*", + command("delete_atoms porosity 0.5 all right 4325234");); + TEST_FAILURE(".*ERROR: Illegal delete_atoms partial command: missing argument.*", + command("delete_atoms partial count 50 bottom right 77325");); + TEST_FAILURE(".*ERROR: Illegal delete_atoms partial command: missing argument.*", + command("delete_atoms partial fraction 0.4 bottom right 77325");); + TEST_FAILURE(".*ERROR: Delete_atoms partial count has invalid value: -5.*", + command("delete_atoms partial count -5 no bottom right 77325");); + TEST_FAILURE(".*ERROR: Delete_atoms count of 5 exceeds number of eligible atoms 0.*", + command("delete_atoms partial count 5 yes bottom right 77325");); + TEST_FAILURE(".*ERROR: Delete_atoms partial fraction has invalid value: -0.4.*", + command("delete_atoms partial fraction -0.4 no bottom right 77325");); } } // namespace LAMMPS_NS From b1ba61647042ae190753a29873a9c8945048554c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 15 May 2022 18:58:50 -0400 Subject: [PATCH 24/31] update KAPPA example for current code, to use thermo_modify colname, and compute kappa in input --- examples/KAPPA/README | 20 +- examples/KAPPA/in.ehex | 65 +- examples/KAPPA/in.heat | 62 +- examples/KAPPA/in.heatflux | 63 +- examples/KAPPA/in.langevin | 66 +- examples/KAPPA/in.mp | 78 +- examples/KAPPA/log.13Oct16.ehex.g++.8 | 225 - examples/KAPPA/log.13Oct16.heat.g++.8 | 225 - examples/KAPPA/log.13Oct16.heatflux.g++.8 | 230 - examples/KAPPA/log.13Oct16.langevin.g++.8 | 245 - examples/KAPPA/log.13Oct16.mp.g++.8 | 232 - examples/KAPPA/log.15May22.ehex.g++.8 | 244 + examples/KAPPA/log.15May22.heat.g++.8 | 243 + examples/KAPPA/log.15May22.heatflux.g++.8 | 241 + examples/KAPPA/log.15May22.langevin.g++.8 | 265 + examples/KAPPA/log.15May22.mp.g++.8 | 250 + ....ehex.g++.8 => profile.15May22.ehex.g++.8} | 18 +- ....heat.g++.8 => profile.15May22.heat.g++.8} | 20 +- examples/KAPPA/profile.15May22.heatflux.g++.8 | 10254 ++++++++++++++++ examples/KAPPA/profile.15May22.langevin.g++.8 | 423 + examples/KAPPA/profile.15May22.mp.g++.8 | 843 ++ examples/KAPPA/profile.1Feb14.heatflux.g++.8 | 10254 ---------------- examples/KAPPA/profile.1Feb14.langevin.g++.8 | 423 - examples/KAPPA/profile.1Feb14.mp.g++.8 | 843 -- 24 files changed, 12974 insertions(+), 12858 deletions(-) delete mode 100644 examples/KAPPA/log.13Oct16.ehex.g++.8 delete mode 100644 examples/KAPPA/log.13Oct16.heat.g++.8 delete mode 100644 examples/KAPPA/log.13Oct16.heatflux.g++.8 delete mode 100644 examples/KAPPA/log.13Oct16.langevin.g++.8 delete mode 100644 examples/KAPPA/log.13Oct16.mp.g++.8 create mode 100644 examples/KAPPA/log.15May22.ehex.g++.8 create mode 100644 examples/KAPPA/log.15May22.heat.g++.8 create mode 100644 examples/KAPPA/log.15May22.heatflux.g++.8 create mode 100644 examples/KAPPA/log.15May22.langevin.g++.8 create mode 100644 examples/KAPPA/log.15May22.mp.g++.8 rename examples/KAPPA/{profile.7Jun16.ehex.g++.8 => profile.15May22.ehex.g++.8} (97%) rename examples/KAPPA/{profile.7Jun16.heat.g++.8 => profile.15May22.heat.g++.8} (97%) create mode 100644 examples/KAPPA/profile.15May22.heatflux.g++.8 create mode 100644 examples/KAPPA/profile.15May22.langevin.g++.8 create mode 100644 examples/KAPPA/profile.15May22.mp.g++.8 delete mode 100644 examples/KAPPA/profile.1Feb14.heatflux.g++.8 delete mode 100644 examples/KAPPA/profile.1Feb14.langevin.g++.8 delete mode 100644 examples/KAPPA/profile.1Feb14.mp.g++.8 diff --git a/examples/KAPPA/README b/examples/KAPPA/README index d025797bfa..80db7b000e 100644 --- a/examples/KAPPA/README +++ b/examples/KAPPA/README @@ -46,17 +46,17 @@ energy flux, and dTemp/dZ = temperature gradient. (1) in.langevin -dQ = 8000 * 0.5*(0.905+0.947) / 100 / 18.82^2 / 2 +dQ = 8000 * 0.5*(0.890+0.883) / 100 / 18.82^2 / 2 8000 atoms - 0.5*(0.905+0.947) = from log file = + 0.5*(0.890+0.883) = from log file = ave of total in/out energy for 2 regions normalized by # of atoms 100 = 20,000 steps at 0.005 tau timestep = run time in tau xy box area = 18.82^2 divide by 2 since energy flux goes in 2 directions due to periodic z -dTemp = 0.578 from log file for average Temp difference between 2 regions +dTemp = 0.574 from log file for average Temp difference between 2 regions dZ = 18.82 -Kappa = 3.41 +Kappa = 3.29 (2) in.heat @@ -82,17 +82,17 @@ dZ = 18.82 Kappa = 3.45 -(4) in.mp +(4) in.mp -dQ = 15087 / 100 / 18.82^2 / 2 - 15087 = cumulative delta energy, tallied by fix thermal/conductivity +dQ = 15068 / 100 / 18.82^2 / 2 + 15068 = cumulative delta energy, tallied by fix thermal/conductivity 100 = 20,000 steps at 0.005 tau timestep = run time in tau xy box area = 18.82^2 divide by 2 since energy flux goes in 2 directions due to periodic z -dTemp = 1.16 from log file for average Temp difference between 2 regions +dTemp = 1.175 from log file for average Temp difference between 2 regions dZ = 18.82 -Kappa = 3.45 +Kappa = 3.41 (5) in.heatflux @@ -101,4 +101,4 @@ integration of the formulas discussed on the compute heat/flux doc page - the resulting value prints at the end of the run and is in the log file -Kappa = 3.78 +Kappa = 3.88 diff --git a/examples/KAPPA/in.ehex b/examples/KAPPA/in.ehex index e714e057c5..3edcc6f77b 100644 --- a/examples/KAPPA/in.ehex +++ b/examples/KAPPA/in.ehex @@ -3,36 +3,36 @@ # settings -variable x equal 10 -variable y equal 10 -variable z equal 20 +variable x equal 10 +variable y equal 10 +variable z equal 20 -variable rho equal 0.6 +variable rho equal 0.6 variable t equal 1.35 -variable rc equal 2.5 +variable rc equal 2.5 -#variable rho equal 0.85 +#variable rho equal 0.85 #variable t equal 0.7 -#variable rc equal 3.0 +#variable rc equal 3.0 # setup problem -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create $t 87287 +velocity all create $t 87287 -pair_style lj/cut ${rc} -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut ${rc} +pair_coeff 1 1 1.0 1.0 -neighbor 0.3 bin -neigh_modify delay 0 every 1 +neighbor 0.3 bin +neigh_modify delay 0 every 1 # heat layers @@ -44,33 +44,40 @@ compute Tcold all temp/region cold # 1st equilibration run fix 1 all nvt temp $t $t 0.5 -thermo 100 +thermo 100 run 1000 -velocity all scale $t +velocity all scale $t -unfix 1 +unfix 1 # 2nd equilibration run -fix 1 all nve +fix 1 all nve fix hot all ehex 1 100.0 region hot fix cold all ehex 1 -100.0 region cold thermo_style custom step temp c_Thot c_Tcold -thermo 1000 -run 10000 +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold +thermo 1000 +run 10000 # thermal conductivity calculation -compute ke all ke/atom -variable temp atom c_ke/1.5 +compute ke all ke/atom +variable temp atom c_ke/1.5 compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.ehex +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.ehex -variable tdiff equal f_2[11][3]-f_2[1][3] +variable tdiff equal f_2[1][3]-f_2[11][3] fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 + +variable kappa equal (100/(lx*ly)/2.0)*(lz/2.0)/f_ave + thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold & + colname v_tdiff dTemp_step colname f_ave dTemp run 20000 +print "Running average thermal conductivity: $(v_kappa:%.2f)" diff --git a/examples/KAPPA/in.heat b/examples/KAPPA/in.heat index d0b430b272..b09b425d8b 100644 --- a/examples/KAPPA/in.heat +++ b/examples/KAPPA/in.heat @@ -3,36 +3,36 @@ # settings -variable x equal 10 -variable y equal 10 -variable z equal 20 +variable x equal 10 +variable y equal 10 +variable z equal 20 -variable rho equal 0.6 +variable rho equal 0.6 variable t equal 1.35 -variable rc equal 2.5 +variable rc equal 2.5 -#variable rho equal 0.85 +#variable rho equal 0.85 #variable t equal 0.7 -#variable rc equal 3.0 +#variable rc equal 3.0 # setup problem -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create $t 87287 +velocity all create $t 87287 -pair_style lj/cut ${rc} -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut ${rc} +pair_coeff 1 1 1.0 1.0 -neighbor 0.3 bin -neigh_modify delay 0 every 1 +neighbor 0.3 bin +neigh_modify delay 0 every 1 # heat layers @@ -44,33 +44,39 @@ compute Tcold all temp/region cold # 1st equilibration run fix 1 all nvt temp $t $t 0.5 -thermo 100 +thermo 100 run 1000 -velocity all scale $t +velocity all scale $t -unfix 1 +unfix 1 # 2nd equilibration run -fix 1 all nve +fix 1 all nve fix hot all heat 1 100.0 region hot fix cold all heat 1 -100.0 region cold thermo_style custom step temp c_Thot c_Tcold -thermo 1000 +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold +thermo 1000 run 10000 # thermal conductivity calculation -compute ke all ke/atom -variable temp atom c_ke/1.5 +compute ke all ke/atom +variable temp atom c_ke/1.5 compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heat +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heat -variable tdiff equal f_2[11][3]-f_2[1][3] +variable tdiff equal f_2[1][3]-f_2[11][3] fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 + +variable kappa equal (100/(lx*ly)/2.0)*(lz/2.0)/f_ave thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold & + colname v_tdiff dTemp_step colname f_ave dTemp run 20000 +print "Running average thermal conductivity: $(v_kappa:%.2f)" diff --git a/examples/KAPPA/in.heatflux b/examples/KAPPA/in.heatflux index 7c5bd2b78a..6fc85cc3f9 100644 --- a/examples/KAPPA/in.heatflux +++ b/examples/KAPPA/in.heatflux @@ -3,17 +3,17 @@ # settings -variable x equal 10 -variable y equal 10 -variable z equal 10 +variable x equal 10 +variable y equal 10 +variable z equal 10 -variable rho equal 0.6 +variable rho equal 0.6 variable t equal 1.35 -variable rc equal 2.5 +variable rc equal 2.5 -#variable rho equal 0.85 +#variable rho equal 0.85 #variable t equal 0.7 -#variable rc equal 3.0 +#variable rc equal 3.0 variable p equal 200 # correlation length variable s equal 10 # sample interval @@ -21,32 +21,32 @@ variable d equal $p*$s # dump interval # setup problem -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create $t 87287 +velocity all create $t 87287 -pair_style lj/cut ${rc} -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut ${rc} +pair_coeff 1 1 1.0 1.0 -neighbor 0.3 bin -neigh_modify delay 0 every 1 +neighbor 0.3 bin +neigh_modify delay 0 every 1 # 1st equilibration run -fix 1 all nvt temp $t $t 0.5 -thermo 100 -run 1000 +fix 1 all nvt temp $t $t 0.5 +thermo 100 +run 1000 -velocity all scale $t +velocity all scale $t -unfix 1 +unfix 1 # thermal conductivity calculation @@ -60,20 +60,23 @@ variable Jx equal c_flux[1]/vol variable Jy equal c_flux[2]/vol variable Jz equal c_flux[3]/vol -fix 1 all nve +fix 1 all nve fix JJ all ave/correlate $s $p $d & c_flux[1] c_flux[2] c_flux[3] type auto & - file profile.heatflux ave running + file profile.heatflux ave running variable scale equal $s*dt/$t/$t/vol variable k11 equal trap(f_JJ[3])*${scale} variable k22 equal trap(f_JJ[4])*${scale} variable k33 equal trap(f_JJ[5])*${scale} +variable kappa equal (v_k11+v_k22+v_k33)/3.0 -thermo $d -thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 +thermo $d +thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 v_kappa +thermo_modify colname v_Jx Jx colname v_Jy Jy colname v_Jz Jz & + colname v_k11 kappa_11 colname v_k22 kappa_22 & + colname v_k33 kappa_33 colname v_kappa kappa run 100000 -variable kappa equal (v_k11+v_k22+v_k33)/3.0 -print "running average conductivity: ${kappa}" +print "Running average thermal conductivity: $(v_kappa:%.2f)" diff --git a/examples/KAPPA/in.langevin b/examples/KAPPA/in.langevin index 5c83248af6..53bc2f6c66 100644 --- a/examples/KAPPA/in.langevin +++ b/examples/KAPPA/in.langevin @@ -3,40 +3,40 @@ # settings -variable x equal 10 -variable y equal 10 -variable z equal 20 +variable x equal 10 +variable y equal 10 +variable z equal 20 -variable rho equal 0.6 +variable rho equal 0.6 variable t equal 1.35 -variable rc equal 2.5 +variable rc equal 2.5 variable tlo equal 1.0 variable thi equal 1.70 -#variable rho equal 0.85 +#variable rho equal 0.85 #variable t equal 0.7 -#variable rc equal 3.0 +#variable rc equal 3.0 #variable tlo equal 0.3 #variable thi equal 1.0 # setup problem -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create $t 87287 +velocity all create $t 87287 -pair_style lj/cut ${rc} -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut ${rc} +pair_coeff 1 1 1.0 1.0 -neighbor 0.3 bin -neigh_modify delay 0 every 1 +neighbor 0.3 bin +neigh_modify delay 0 every 1 # heat layers @@ -48,16 +48,16 @@ compute Tcold all temp/region cold # 1st equilibration run fix 1 all nvt temp $t $t 0.5 -thermo 100 +thermo 100 run 1000 -velocity all scale $t +velocity all scale $t -unfix 1 +unfix 1 # 2nd equilibration run -fix 1 all nve +fix 1 all nve fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes fix_modify hot temp Thot @@ -65,14 +65,17 @@ fix_modify cold temp Tcold variable tdiff equal c_Thot-c_Tcold thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff -thermo 1000 -run 10000 +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold & + colname f_hot E_hot colname f_cold E_cold & + colname v_tdiff dTemp_step +thermo 1000 +run 10000 # thermal conductivity calculation # reset langevin thermostats to zero energy accumulation -compute ke all ke/atom -variable temp atom c_ke/1.5 +compute ke all ke/atom +variable temp atom c_ke/1.5 fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes @@ -81,8 +84,15 @@ fix_modify cold temp Tcold fix ave all ave/time 10 100 1000 v_tdiff ave running thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold & + colname f_hot E_hot colname f_cold E_cold & + colname v_tdiff dTemp_step colname f_ave dTemp compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin + +variable start_time equal time +variable kappa equal (0.5*(abs(f_hot)+abs(f_cold))/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave run 20000 +print "Running average thermal conductivity: $(v_kappa:%.2f)" diff --git a/examples/KAPPA/in.mp b/examples/KAPPA/in.mp index 10ddd266d1..6c3a9a73b7 100644 --- a/examples/KAPPA/in.mp +++ b/examples/KAPPA/in.mp @@ -1,73 +1,77 @@ # sample LAMMPS input script for thermal conductivity of liquid LJ -# Muller-Plathe method via fix thermal_conductivity +# Muller-Plathe method via fix thermal_conductivity # settings -variable x equal 10 -variable y equal 10 -variable z equal 20 +variable x equal 10 +variable y equal 10 +variable z equal 20 -variable rho equal 0.6 +variable rho equal 0.6 variable t equal 1.35 -variable rc equal 2.5 +variable rc equal 2.5 -#variable rho equal 0.85 +#variable rho equal 0.85 #variable t equal 0.7 -#variable rc equal 3.0 +#variable rc equal 3.0 # setup problem -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc ${rho} -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc ${rho} +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create $t 87287 +velocity all create $t 87287 -pair_style lj/cut ${rc} -pair_coeff 1 1 1.0 1.0 +pair_style lj/cut ${rc} +pair_coeff 1 1 1.0 1.0 -neighbor 0.3 bin -neigh_modify delay 0 every 1 +neighbor 0.3 bin +neigh_modify delay 0 every 1 # 1st equilibration run -fix 1 all nvt temp $t $t 0.5 -thermo 100 -run 1000 +fix 1 all nvt temp $t $t 0.5 +thermo 100 +run 1000 -velocity all scale $t +velocity all scale $t -unfix 1 +unfix 1 # 2nd equilibration run -compute ke all ke/atom -variable temp atom c_ke/1.5 +compute ke all ke/atom +variable temp atom c_ke/1.5 -fix 1 all nve +fix 1 all nve compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.mp - -fix 3 all thermal/conductivity 10 z 20 +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.mp +fix 3 all thermal/conductivity 10 z 20 variable tdiff equal f_2[11][3]-f_2[1][3] -thermo_style custom step temp epair etotal f_3 v_tdiff +thermo_style custom step temp epair etotal f_3 v_tdiff +thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step -thermo 1000 -run 20000 +thermo 1000 +run 20000 # thermal conductivity calculation # reset fix thermal/conductivity to zero energy accumulation +fix 3 all thermal/conductivity 10 z 20 -fix 3 all thermal/conductivity 10 z 20 +variable start_time equal time +variable kappa equal (f_3/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave fix ave all ave/time 1 1 1000 v_tdiff ave running -thermo_style custom step temp epair etotal f_3 v_tdiff f_ave +thermo_style custom step temp epair etotal f_3 v_tdiff f_ave +thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step colname f_ave dTemp -run 20000 +run 20000 +print "Running average thermal conductivity: $(v_kappa:%.2f)" diff --git a/examples/KAPPA/log.13Oct16.ehex.g++.8 b/examples/KAPPA/log.13Oct16.ehex.g++.8 deleted file mode 100644 index 15ba8e5263..0000000000 --- a/examples/KAPPA/log.13Oct16.ehex.g++.8 +++ /dev/null @@ -1,225 +0,0 @@ -LAMMPS (13 Oct 2016) -# sample LAMMPS input script for thermal conductivity of liquid LJ -# use fix ehex to add/subtract energy from 2 regions - -# settings - -variable x equal 10 -variable y equal 10 -variable z equal 20 - -variable rho equal 0.6 -variable t equal 1.35 -variable rc equal 2.5 - -#variable rho equal 0.85 -#variable t equal 0.7 -#variable rc equal 3.0 - -# setup problem - -units lj -atom_style atomic - -lattice fcc ${rho} -lattice fcc 0.6 -Lattice spacing in x,y,z = 1.88207 1.88207 1.88207 -region box block 0 $x 0 $y 0 $z -region box block 0 10 0 $y 0 $z -region box block 0 10 0 10 0 $z -region box block 0 10 0 10 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414) - 2 by 1 by 4 MPI processor grid -create_atoms 1 box -Created 8000 atoms -mass 1 1.0 - -velocity all create $t 87287 -velocity all create 1.35 87287 - -pair_style lj/cut ${rc} -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -# heat layers - -region hot block INF INF INF INF 0 1 -region cold block INF INF INF INF 10 11 -compute Thot all temp/region hot -compute Tcold all temp/region cold - -# 1st equilibration run - -fix 1 all nvt temp $t $t 0.5 -fix 1 all nvt temp 1.35 $t 0.5 -fix 1 all nvt temp 1.35 1.35 0.5 -thermo 100 -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 14 14 27 -Memory usage per processor = 2.55761 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 - 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 - 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 - 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 - 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 - 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 - 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 - 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 - 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 - 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 - 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 -Loop time of 0.889114 on 8 procs for 1000 steps with 8000 atoms - -Performance: 485876.777 tau/day, 1124.715 timesteps/s -99.3% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.48042 | 0.50311 | 0.52772 | 1.9 | 56.59 -Neigh | 0.22997 | 0.23203 | 0.23466 | 0.3 | 26.10 -Comm | 0.081187 | 0.10484 | 0.1285 | 4.2 | 11.79 -Output | 0.00027299 | 0.00028226 | 0.000314 | 0.1 | 0.03 -Modify | 0.028298 | 0.032276 | 0.037612 | 2.0 | 3.63 -Other | | 0.01658 | | | 1.86 - -Nlocal: 1000 ave 1020 max 982 min -Histogram: 1 0 2 1 0 1 1 1 0 1 -Nghost: 2299.5 ave 2331 max 2268 min -Histogram: 1 1 1 1 0 0 0 3 0 1 -Neighs: 27122 ave 28382 max 26337 min -Histogram: 2 0 2 1 1 0 0 1 0 1 - -Total # of neighbors = 216976 -Ave neighs/atom = 27.122 -Neighbor list builds = 162 -Dangerous builds = 0 - -velocity all scale $t -velocity all scale 1.35 - -unfix 1 - -# 2nd equilibration run - -fix 1 all nve -fix hot all ehex 1 100.0 region hot -fix cold all ehex 1 -100.0 region cold - -thermo_style custom step temp c_Thot c_Tcold -thermo 1000 -run 10000 -Memory usage per processor = 2.80761 Mbytes -Step Temp c_Thot c_Tcold - 1000 1.35 1.431295 1.2955644 - 2000 1.3537291 1.6418772 1.1875127 - 3000 1.3615152 1.6451299 1.1769094 - 4000 1.3612129 1.5281727 1.2022419 - 5000 1.3552182 1.6672955 1.2212864 - 6000 1.3643442 1.6072213 1.2390567 - 7000 1.3665773 1.6909819 1.1466611 - 8000 1.375741 1.6144274 1.1691231 - 9000 1.3701136 1.8238424 1.136342 - 10000 1.3563004 1.8059065 1.1547129 - 11000 1.3794051 1.692299 1.0515688 -Loop time of 10.5555 on 8 procs for 10000 steps with 8000 atoms - -Performance: 409265.976 tau/day, 947.375 timesteps/s -99.4% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.1863 | 5.0134 | 5.8326 | 28.0 | 47.50 -Neigh | 2.1559 | 2.4232 | 2.6516 | 14.2 | 22.96 -Comm | 0.80561 | 1.8126 | 2.8852 | 58.4 | 17.17 -Output | 0.00044537 | 0.00064856 | 0.00077057 | 0.5 | 0.01 -Modify | 0.81915 | 0.94285 | 1.0571 | 9.5 | 8.93 -Other | | 0.3628 | | | 3.44 - -Nlocal: 1000 ave 1105 max 883 min -Histogram: 1 1 2 0 0 0 0 0 2 2 -Nghost: 2319.38 ave 2502 max 2114 min -Histogram: 1 3 0 0 0 0 0 0 0 4 -Neighs: 27387.9 ave 32453 max 21803 min -Histogram: 2 2 0 0 0 0 0 0 0 4 - -Total # of neighbors = 219103 -Ave neighs/atom = 27.3879 -Neighbor list builds = 1696 -Dangerous builds = 0 - -# thermal conductivity calculation - -compute ke all ke/atom -variable temp atom c_ke/1.5 - -compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.ehex - -variable tdiff equal f_2[11][3]-f_2[1][3] -fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 -thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave - -run 20000 -Memory usage per processor = 3.0578 Mbytes -Step Temp c_Thot c_Tcold v_tdiff f_ave - 11000 1.3794051 1.6903393 1.0515688 0 0 - 12000 1.3799777 1.8004888 1.1032219 -0.63860014 0 - 13000 1.3733605 1.7823094 1.0553582 -0.65827891 -0.65827891 - 14000 1.3749743 1.7852256 1.1674016 -0.68463005 -0.67145448 - 15000 1.3863795 1.8538127 1.0056247 -0.73524813 -0.69271903 - 16000 1.3731955 1.7518546 1.0741458 -0.74810775 -0.70656621 - 17000 1.3771856 1.9016869 1.0090502 -0.73999567 -0.7132521 - 18000 1.3766032 1.7616195 1.1142155 -0.73769104 -0.71732526 - 19000 1.3815934 1.7791247 1.1406987 -0.73617832 -0.72001855 - 20000 1.3725543 1.8637436 1.0799364 -0.73435569 -0.7218107 - 21000 1.3817369 1.8808771 1.0642524 -0.76702329 -0.72683432 - 22000 1.3968704 1.840287 1.072304 -0.82496419 -0.7366473 - 23000 1.3895558 1.9427293 1.0766665 -0.75363908 -0.73819201 - 24000 1.3900493 1.9883976 1.1081017 -0.86394774 -0.74867166 - 25000 1.3838912 1.8853041 1.0795751 -0.83043902 -0.75496145 - 26000 1.3912105 1.9330259 1.1070335 -0.79880182 -0.75809291 - 27000 1.3891151 1.8548451 1.0676153 -0.81856523 -0.7621244 - 28000 1.3942624 1.9796706 1.1251407 -0.81762456 -0.76559316 - 29000 1.3819302 1.8619138 1.0495292 -0.78627491 -0.76680973 - 30000 1.3968366 1.883107 1.1004588 -0.83902548 -0.77082172 - 31000 1.3822489 1.8220413 1.0322271 -0.7550338 -0.76999077 -Loop time of 22.7579 on 8 procs for 20000 steps with 8000 atoms - -Performance: 379649.018 tau/day, 878.817 timesteps/s -99.3% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.4811 | 10.102 | 12.63 | 68.7 | 44.39 -Neigh | 4.0495 | 4.9884 | 5.8366 | 37.8 | 21.92 -Comm | 1.6695 | 4.9483 | 8.493 | 130.7 | 21.74 -Output | 0.0010517 | 0.0017769 | 0.0019059 | 0.7 | 0.01 -Modify | 1.6903 | 1.9371 | 2.2355 | 14.8 | 8.51 -Other | | 0.7799 | | | 3.43 - -Nlocal: 1000 ave 1121 max 857 min -Histogram: 2 0 1 1 0 0 0 0 1 3 -Nghost: 2299.75 ave 2541 max 2067 min -Histogram: 3 1 0 0 0 0 0 0 2 2 -Neighs: 27487.2 ave 33361 max 20651 min -Histogram: 2 1 1 0 0 0 0 0 0 4 - -Total # of neighbors = 219898 -Ave neighs/atom = 27.4872 -Neighbor list builds = 3474 -Dangerous builds = 0 -Total wall time: 0:00:34 diff --git a/examples/KAPPA/log.13Oct16.heat.g++.8 b/examples/KAPPA/log.13Oct16.heat.g++.8 deleted file mode 100644 index 40660dd2b6..0000000000 --- a/examples/KAPPA/log.13Oct16.heat.g++.8 +++ /dev/null @@ -1,225 +0,0 @@ -LAMMPS (13 Oct 2016) -# sample LAMMPS input script for thermal conductivity of liquid LJ -# use fix heat to add/subtract energy from 2 regions - -# settings - -variable x equal 10 -variable y equal 10 -variable z equal 20 - -variable rho equal 0.6 -variable t equal 1.35 -variable rc equal 2.5 - -#variable rho equal 0.85 -#variable t equal 0.7 -#variable rc equal 3.0 - -# setup problem - -units lj -atom_style atomic - -lattice fcc ${rho} -lattice fcc 0.6 -Lattice spacing in x,y,z = 1.88207 1.88207 1.88207 -region box block 0 $x 0 $y 0 $z -region box block 0 10 0 $y 0 $z -region box block 0 10 0 10 0 $z -region box block 0 10 0 10 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414) - 2 by 1 by 4 MPI processor grid -create_atoms 1 box -Created 8000 atoms -mass 1 1.0 - -velocity all create $t 87287 -velocity all create 1.35 87287 - -pair_style lj/cut ${rc} -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -# heat layers - -region hot block INF INF INF INF 0 1 -region cold block INF INF INF INF 10 11 -compute Thot all temp/region hot -compute Tcold all temp/region cold - -# 1st equilibration run - -fix 1 all nvt temp $t $t 0.5 -fix 1 all nvt temp 1.35 $t 0.5 -fix 1 all nvt temp 1.35 1.35 0.5 -thermo 100 -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 14 14 27 -Memory usage per processor = 2.55761 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 - 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 - 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 - 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 - 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 - 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 - 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 - 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 - 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 - 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 - 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 -Loop time of 0.872163 on 8 procs for 1000 steps with 8000 atoms - -Performance: 495320.223 tau/day, 1146.575 timesteps/s -99.5% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.48598 | 0.49768 | 0.50892 | 1.1 | 57.06 -Neigh | 0.22855 | 0.23236 | 0.23463 | 0.5 | 26.64 -Comm | 0.082584 | 0.093727 | 0.10748 | 2.9 | 10.75 -Output | 0.0002718 | 0.00028038 | 0.00031757 | 0.1 | 0.03 -Modify | 0.028934 | 0.031425 | 0.03322 | 0.8 | 3.60 -Other | | 0.01668 | | | 1.91 - -Nlocal: 1000 ave 1020 max 982 min -Histogram: 1 0 2 1 0 1 1 1 0 1 -Nghost: 2299.5 ave 2331 max 2268 min -Histogram: 1 1 1 1 0 0 0 3 0 1 -Neighs: 27122 ave 28382 max 26337 min -Histogram: 2 0 2 1 1 0 0 1 0 1 - -Total # of neighbors = 216976 -Ave neighs/atom = 27.122 -Neighbor list builds = 162 -Dangerous builds = 0 - -velocity all scale $t -velocity all scale 1.35 - -unfix 1 - -# 2nd equilibration run - -fix 1 all nve -fix hot all heat 1 100.0 region hot -fix cold all heat 1 -100.0 region cold - -thermo_style custom step temp c_Thot c_Tcold -thermo 1000 -run 10000 -Memory usage per processor = 2.55761 Mbytes -Step Temp c_Thot c_Tcold - 1000 1.35 1.431295 1.2955644 - 2000 1.3518468 1.5562602 1.154905 - 3000 1.3477229 1.5890075 1.2395414 - 4000 1.3487175 1.5491615 1.2019696 - 5000 1.3594394 1.5780597 1.1824492 - 6000 1.3583923 1.541735 1.1675586 - 7000 1.3700321 1.6735877 1.1279114 - 8000 1.3631993 1.6367675 1.0697225 - 9000 1.3739201 1.6846211 1.1138829 - 10000 1.3751455 1.8039471 1.1500399 - 11000 1.3716416 1.833336 1.1267278 -Loop time of 10.3395 on 8 procs for 10000 steps with 8000 atoms - -Performance: 417815.278 tau/day, 967.165 timesteps/s -99.5% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.2189 | 4.9657 | 5.6225 | 25.3 | 48.03 -Neigh | 2.1359 | 2.4223 | 2.6741 | 14.8 | 23.43 -Comm | 0.83801 | 1.6773 | 2.6984 | 57.1 | 16.22 -Output | 0.00042701 | 0.00046191 | 0.00052905 | 0.1 | 0.00 -Modify | 1.0143 | 1.0895 | 1.1846 | 5.7 | 10.54 -Other | | 0.1844 | | | 1.78 - -Nlocal: 1000 ave 1131 max 878 min -Histogram: 3 1 0 0 0 0 0 1 1 2 -Nghost: 2312.88 ave 2525 max 2114 min -Histogram: 2 2 0 0 0 0 0 1 1 2 -Neighs: 27457 ave 33797 max 21031 min -Histogram: 3 1 0 0 0 0 0 0 1 3 - -Total # of neighbors = 219656 -Ave neighs/atom = 27.457 -Neighbor list builds = 1691 -Dangerous builds = 0 - -# thermal conductivity calculation - -compute ke all ke/atom -variable temp atom c_ke/1.5 - -compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heat - -variable tdiff equal f_2[11][3]-f_2[1][3] -fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 -thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave - -run 20000 -Memory usage per processor = 2.8078 Mbytes -Step Temp c_Thot c_Tcold v_tdiff f_ave - 11000 1.3716416 1.833336 1.1267278 0 0 - 12000 1.3703433 1.7829467 1.1194444 -0.66044316 0 - 13000 1.3686734 1.8334366 1.1193477 -0.71431978 -0.71431978 - 14000 1.3856987 1.8048077 1.1052708 -0.73112558 -0.72272268 - 15000 1.3820117 1.7460559 1.110725 -0.72927647 -0.72490728 - 16000 1.3911309 1.923603 1.1161499 -0.77407515 -0.73719925 - 17000 1.3841301 1.7276486 1.0283807 -0.77278638 -0.74431667 - 18000 1.3888918 1.7944951 1.0532944 -0.75665895 -0.74637372 - 19000 1.3876032 1.838174 1.059715 -0.71342263 -0.74166642 - 20000 1.3724644 1.8297128 1.1439176 -0.77352223 -0.7456484 - 21000 1.3798921 1.7968403 1.0288381 -0.70077132 -0.74066206 - 22000 1.3763952 1.8202225 1.0658157 -0.75629111 -0.74222496 - 23000 1.3911378 1.8691478 1.018589 -0.76094865 -0.74392711 - 24000 1.3867754 1.7826523 1.09347 -0.80367344 -0.74890597 - 25000 1.385877 1.9029313 1.0815131 -0.73559505 -0.74788206 - 26000 1.3791773 1.8904022 1.0151678 -0.7729123 -0.74966993 - 27000 1.3800063 1.729283 1.127594 -0.71473941 -0.74734123 - 28000 1.3757197 1.7823772 1.084523 -0.73849831 -0.74678855 - 29000 1.3777555 1.8287284 1.0715132 -0.70375514 -0.74425717 - 30000 1.3821118 1.7382856 1.1078333 -0.79892499 -0.74729427 - 31000 1.3870476 1.8410063 1.1235958 -0.76218423 -0.74807795 -Loop time of 22.4057 on 8 procs for 20000 steps with 8000 atoms - -Performance: 385616.132 tau/day, 892.630 timesteps/s -99.3% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.6116 | 10.003 | 12.262 | 64.3 | 44.65 -Neigh | 4.038 | 4.9528 | 5.8822 | 37.6 | 22.10 -Comm | 1.6649 | 4.7143 | 7.6339 | 124.9 | 21.04 -Output | 0.00098443 | 0.0017504 | 0.0018921 | 0.7 | 0.01 -Modify | 2.1819 | 2.3289 | 2.6598 | 12.6 | 10.39 -Other | | 0.4047 | | | 1.81 - -Nlocal: 1000 ave 1134 max 850 min -Histogram: 2 1 0 1 0 0 0 1 0 3 -Nghost: 2307.75 ave 2561 max 2083 min -Histogram: 4 0 0 0 0 0 0 0 2 2 -Neighs: 27561.1 ave 34071 max 19891 min -Histogram: 2 1 1 0 0 0 0 0 1 3 - -Total # of neighbors = 220489 -Ave neighs/atom = 27.5611 -Neighbor list builds = 3442 -Dangerous builds = 0 -Total wall time: 0:00:33 diff --git a/examples/KAPPA/log.13Oct16.heatflux.g++.8 b/examples/KAPPA/log.13Oct16.heatflux.g++.8 deleted file mode 100644 index d828bddbc8..0000000000 --- a/examples/KAPPA/log.13Oct16.heatflux.g++.8 +++ /dev/null @@ -1,230 +0,0 @@ -LAMMPS (13 Oct 2016) -# sample LAMMPS input script for thermal conductivity of liquid LJ -# Green-Kubo method via compute heat/flux and fix ave/correlate - -# settings - -variable x equal 10 -variable y equal 10 -variable z equal 10 - -variable rho equal 0.6 -variable t equal 1.35 -variable rc equal 2.5 - -#variable rho equal 0.85 -#variable t equal 0.7 -#variable rc equal 3.0 - -variable p equal 200 # correlation length -variable s equal 10 # sample interval -variable d equal $p*$s # dump interval -variable d equal 200*$s -variable d equal 200*10 - -# setup problem - -units lj -atom_style atomic - -lattice fcc ${rho} -lattice fcc 0.6 -Lattice spacing in x,y,z = 1.88207 1.88207 1.88207 -region box block 0 $x 0 $y 0 $z -region box block 0 10 0 $y 0 $z -region box block 0 10 0 10 0 $z -region box block 0 10 0 10 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (18.8207 18.8207 18.8207) - 2 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 4000 atoms -mass 1 1.0 - -velocity all create $t 87287 -velocity all create 1.35 87287 - -pair_style lj/cut ${rc} -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -# 1st equilibration run - -fix 1 all nvt temp $t $t 0.5 -fix 1 all nvt temp 1.35 $t 0.5 -fix 1 all nvt temp 1.35 1.35 0.5 -thermo 100 -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 14 14 14 -Memory usage per processor = 2.52285 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.35 -4.1241917 0 -2.0996979 -3.1962625 - 100 1.1997886 -3.7796264 0 -1.9803934 0.4889458 - 200 1.271238 -3.7354981 0 -1.8291178 0.6873844 - 300 1.3346808 -3.6942841 0 -1.6927634 0.84332881 - 400 1.4020848 -3.7118654 0 -1.6092641 0.87670585 - 500 1.3723622 -3.6917931 0 -1.6337644 0.92172921 - 600 1.3451676 -3.7281573 0 -1.7109103 0.76029091 - 700 1.3021567 -3.6876155 0 -1.7348687 0.82721085 - 800 1.3489121 -3.7082852 0 -1.6854229 0.86438061 - 900 1.3708803 -3.6966168 0 -1.6408103 0.921415 - 1000 1.3640742 -3.7075319 0 -1.6619322 0.86651332 -Loop time of 0.457959 on 8 procs for 1000 steps with 4000 atoms - -Performance: 943316.262 tau/day, 2183.602 timesteps/s -98.9% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.23307 | 0.24263 | 0.2466 | 1.0 | 52.98 -Neigh | 0.10661 | 0.11011 | 0.11166 | 0.5 | 24.04 -Comm | 0.069595 | 0.075354 | 0.087444 | 2.2 | 16.45 -Output | 0.00028014 | 0.00028831 | 0.00031686 | 0.1 | 0.06 -Modify | 0.01694 | 0.01904 | 0.021602 | 1.2 | 4.16 -Other | | 0.01053 | | | 2.30 - -Nlocal: 500 ave 510 max 479 min -Histogram: 1 0 0 0 0 2 1 1 0 3 -Nghost: 1519 ave 1539 max 1509 min -Histogram: 2 0 4 0 0 0 0 1 0 1 -Neighs: 13553.8 ave 14051 max 12567 min -Histogram: 1 0 0 0 1 0 2 1 1 2 - -Total # of neighbors = 108430 -Ave neighs/atom = 27.1075 -Neighbor list builds = 155 -Dangerous builds = 0 - -velocity all scale $t -velocity all scale 1.35 - -unfix 1 - -# thermal conductivity calculation - -reset_timestep 0 - -compute myKE all ke/atom -compute myPE all pe/atom -compute myStress all stress/atom NULL virial -compute flux all heat/flux myKE myPE myStress -variable Jx equal c_flux[1]/vol -variable Jy equal c_flux[2]/vol -variable Jz equal c_flux[3]/vol - -fix 1 all nve -fix JJ all ave/correlate $s $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running -fix JJ all ave/correlate 10 $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running -fix JJ all ave/correlate 10 200 $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running -fix JJ all ave/correlate 10 200 2000 c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running - -variable scale equal $s*dt/$t/$t/vol -variable scale equal 10*dt/$t/$t/vol -variable scale equal 10*dt/1.35/$t/vol -variable scale equal 10*dt/1.35/1.35/vol -variable k11 equal trap(f_JJ[3])*${scale} -variable k11 equal trap(f_JJ[3])*4.11522633744856e-06 -variable k22 equal trap(f_JJ[4])*${scale} -variable k22 equal trap(f_JJ[4])*4.11522633744856e-06 -variable k33 equal trap(f_JJ[5])*${scale} -variable k33 equal trap(f_JJ[5])*4.11522633744856e-06 - -thermo $d -thermo 2000 -thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 - -run 100000 -Memory usage per processor = 4.39785 Mbytes -Step Temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 - 0 1.35 0.012561273 -0.087295611 -0.037041124 0.014429409 0.69689289 0.12547278 - 2000 1.3455113 -0.034571206 -0.17570902 -0.057218308 -1.6110148 7.9287556 8.5035767 - 4000 1.3477761 -0.029528723 0.018790489 0.056107464 7.698411 1.9459053 9.9605272 - 6000 1.3411436 -0.20281149 0.2184806 0.036024028 4.6533075 1.6223216 3.7246529 - 8000 1.3561682 0.12038719 0.034930957 0.12173601 4.6450263 1.9032849 2.7566363 - 10000 1.3397694 -0.14241489 -0.10956496 0.053088086 6.4191535 3.1582257 2.2786677 - 12000 1.3410756 0.0033462395 0.14337321 0.16381733 5.9663779 1.6774436 1.7442075 - 14000 1.3484928 0.0080419803 -0.080232102 0.039035519 4.9483626 1.6210893 1.6103343 - 16000 1.3414836 -0.11063045 -0.031557643 0.032060333 6.1381241 1.438198 1.5831541 - 18000 1.3488617 0.15908507 -0.021418806 -0.13992507 5.9198613 1.1016464 1.2905478 - 20000 1.3535727 0.13217689 0.071933521 -0.028452943 6.3746606 1.003194 1.7007101 - 22000 1.3408534 -0.078953557 -0.0022323663 -0.22979033 5.0105241 1.1489328 1.720847 - 24000 1.34722 0.074784199 -0.071218632 0.15238165 4.4835452 0.94086945 3.1603615 - 26000 1.3539218 0.052534363 0.10419096 0.1866213 4.2233104 1.3973253 3.2802881 - 28000 1.3510105 0.0080425673 -0.03723976 0.20758595 5.261917 1.1931088 3.498831 - 30000 1.3410807 -0.043957884 0.065683978 0.015386362 4.3815277 1.5000017 3.2237565 - 32000 1.34766 -0.060481287 0.17142383 0.034367135 4.0974942 1.1637027 3.3771953 - 34000 1.3417583 -0.10055844 0.050237668 0.06974988 4.1478021 1.0235517 2.9440249 - 36000 1.3468728 0.09375756 -0.17875264 -0.063513807 4.4412987 0.71084371 3.4316313 - 38000 1.3496868 -0.038635804 0.117965 0.018050271 4.962332 0.41701129 3.4690212 - 40000 1.3403452 -0.092158116 0.14432655 -0.062258229 4.9980486 0.3762815 3.1688552 - 42000 1.3498661 0.085807945 0.010256385 -0.002956898 4.8200626 0.29278287 3.094633 - 44000 1.3564084 -0.07415163 -0.051327929 -0.18457986 4.7070907 0.3358167 3.0741797 - 46000 1.3435866 -0.013911463 0.081813372 0.022628846 4.6043718 0.3682401 2.9956189 - 48000 1.350611 0.036512747 0.080481423 -0.22973181 4.5648715 0.32728516 3.8573343 - 50000 1.3421783 0.057665789 0.075597141 0.17377918 4.4278473 0.5383886 3.5866168 - 52000 1.3473497 -0.11159587 -0.09688769 0.19876168 4.3876613 0.43408155 3.4786305 - 54000 1.3459495 -0.15341705 0.063996148 -0.0038254597 4.8434026 0.62047297 3.445187 - 56000 1.3545654 -0.082406034 0.089232864 -0.024355614 4.546051 0.7367607 3.3694561 - 58000 1.3577504 0.082844384 0.019500036 0.073721698 4.4061886 1.4575694 3.2754066 - 60000 1.348614 -0.16190321 -0.048576343 0.093820555 4.2946463 1.3416919 3.1159234 - 62000 1.3551143 0.097443296 -0.04420265 -0.25713945 4.1260882 1.2550603 3.063215 - 64000 1.346239 0.019198575 -0.095746619 0.18383922 4.5691519 1.2615165 2.9935539 - 66000 1.3535383 -0.0035547901 -0.1753318 0.014025292 4.5371394 1.0740671 2.9362916 - 68000 1.3421249 -0.18217113 0.077901408 0.04314081 5.1644747 1.0218342 2.9789097 - 70000 1.3446114 0.029565781 -0.13771336 0.050328878 5.4811405 1.0430806 2.9748623 - 72000 1.3692655 0.005711741 0.13966773 -0.062638787 5.3033385 1.1040582 2.7599218 - 74000 1.3405365 -0.054281977 0.038019086 -0.024980877 5.1246258 2.0782965 2.725331 - 76000 1.3644178 0.040847675 -0.051968108 -0.12259032 5.1218657 1.8504273 2.6804003 - 78000 1.353792 -0.093663092 0.018784967 -0.073871437 5.025196 1.7789709 2.5339006 - 80000 1.3520982 -0.09407101 0.010328039 0.0028841073 5.1410049 1.855057 2.6935895 - 82000 1.3447597 -0.11935066 -0.2184608 0.073543056 5.2645334 1.7883077 4.2012292 - 84000 1.3712151 -0.064367612 0.021246872 -0.033571866 5.0479674 1.8947341 4.3856536 - 86000 1.3453867 -0.029842112 -0.042297039 0.05422886 5.0667777 2.0365983 4.4542311 - 88000 1.3439543 -0.21625828 -0.028119372 -0.010320332 4.9946428 2.3095763 4.3429587 - 90000 1.3472579 0.058391002 0.037139373 0.03424008 5.0599004 2.8132794 4.4503426 - 92000 1.361788 0.028891114 0.072799744 -0.12035229 4.8759851 2.5130025 4.2747068 - 94000 1.3440566 0.043421348 0.049653856 -0.060444094 4.8884081 2.5072981 4.3105221 - 96000 1.3537566 0.088733517 -0.11449828 -0.049852036 4.8115085 2.4780963 4.2213579 - 98000 1.3373399 0.25457663 -0.041723778 0.00084565184 4.7163394 2.4100822 4.485536 - 100000 1.3487502 0.046333889 0.1247351 0.063467467 4.6563279 2.4049358 4.5742925 -Loop time of 49.532 on 8 procs for 100000 steps with 4000 atoms - -Performance: 872163.631 tau/day, 2018.897 timesteps/s -99.6% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 27.027 | 27.478 | 28.167 | 6.9 | 55.48 -Neigh | 11.257 | 11.369 | 11.491 | 2.3 | 22.95 -Comm | 6.6783 | 7.6942 | 8.2758 | 19.3 | 15.53 -Output | 0.0075166 | 0.024356 | 0.026799 | 4.1 | 0.05 -Modify | 1.7374 | 1.7617 | 1.7845 | 1.0 | 3.56 -Other | | 1.205 | | | 2.43 - -Nlocal: 500 ave 505 max 491 min -Histogram: 1 0 0 1 0 1 0 2 2 1 -Nghost: 1529.88 ave 1548 max 1508 min -Histogram: 1 1 0 0 1 1 2 0 0 2 -Neighs: 13569.8 ave 13906 max 13235 min -Histogram: 1 1 0 1 1 1 1 1 0 1 - -Total # of neighbors = 108558 -Ave neighs/atom = 27.1395 -Neighbor list builds = 16041 -Dangerous builds = 0 - -variable kappa equal (v_k11+v_k22+v_k33)/3.0 -print "running average conductivity: ${kappa}" -running average conductivity: 3.8785187495769 -Total wall time: 0:00:50 diff --git a/examples/KAPPA/log.13Oct16.langevin.g++.8 b/examples/KAPPA/log.13Oct16.langevin.g++.8 deleted file mode 100644 index 9edb180261..0000000000 --- a/examples/KAPPA/log.13Oct16.langevin.g++.8 +++ /dev/null @@ -1,245 +0,0 @@ -LAMMPS (13 Oct 2016) -# sample LAMMPS input script for thermal conductivity of liquid LJ -# thermostatting 2 regions via fix langevin - -# settings - -variable x equal 10 -variable y equal 10 -variable z equal 20 - -variable rho equal 0.6 -variable t equal 1.35 -variable rc equal 2.5 -variable tlo equal 1.0 -variable thi equal 1.70 - -#variable rho equal 0.85 -#variable t equal 0.7 -#variable rc equal 3.0 -#variable tlo equal 0.3 -#variable thi equal 1.0 - -# setup problem - -units lj -atom_style atomic - -lattice fcc ${rho} -lattice fcc 0.6 -Lattice spacing in x,y,z = 1.88207 1.88207 1.88207 -region box block 0 $x 0 $y 0 $z -region box block 0 10 0 $y 0 $z -region box block 0 10 0 10 0 $z -region box block 0 10 0 10 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414) - 2 by 1 by 4 MPI processor grid -create_atoms 1 box -Created 8000 atoms -mass 1 1.0 - -velocity all create $t 87287 -velocity all create 1.35 87287 - -pair_style lj/cut ${rc} -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -# heat layers - -region hot block INF INF INF INF 0 1 -region cold block INF INF INF INF 10 11 -compute Thot all temp/region hot -compute Tcold all temp/region cold - -# 1st equilibration run - -fix 1 all nvt temp $t $t 0.5 -fix 1 all nvt temp 1.35 $t 0.5 -fix 1 all nvt temp 1.35 1.35 0.5 -thermo 100 -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 14 14 27 -Memory usage per processor = 2.55761 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 - 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 - 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 - 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 - 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 - 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 - 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 - 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 - 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 - 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 - 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 -Loop time of 0.876399 on 8 procs for 1000 steps with 8000 atoms - -Performance: 492926.111 tau/day, 1141.033 timesteps/s -99.4% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.47963 | 0.4975 | 0.51846 | 1.6 | 56.77 -Neigh | 0.22878 | 0.23186 | 0.23458 | 0.4 | 26.46 -Comm | 0.081789 | 0.096763 | 0.11865 | 3.6 | 11.04 -Output | 0.000247 | 0.00025409 | 0.00028944 | 0.1 | 0.03 -Modify | 0.02689 | 0.033982 | 0.042612 | 2.9 | 3.88 -Other | | 0.01604 | | | 1.83 - -Nlocal: 1000 ave 1020 max 982 min -Histogram: 1 0 2 1 0 1 1 1 0 1 -Nghost: 2299.5 ave 2331 max 2268 min -Histogram: 1 1 1 1 0 0 0 3 0 1 -Neighs: 27122 ave 28382 max 26337 min -Histogram: 2 0 2 1 1 0 0 1 0 1 - -Total # of neighbors = 216976 -Ave neighs/atom = 27.122 -Neighbor list builds = 162 -Dangerous builds = 0 - -velocity all scale $t -velocity all scale 1.35 - -unfix 1 - -# 2nd equilibration run - -fix 1 all nve -fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes -fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes -fix hot all langevin 1.7 1.7 1.0 59804 tally yes -fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes -fix cold all langevin 1 ${tlo} 1.0 287859 tally yes -fix cold all langevin 1 1 1.0 287859 tally yes -fix_modify hot temp Thot -fix_modify cold temp Tcold - -variable tdiff equal c_Thot-c_Tcold -thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff -thermo 1000 -run 10000 -Memory usage per processor = 3.30761 Mbytes -Step Temp c_Thot c_Tcold f_hot f_cold v_tdiff - 1000 1.35 1.431295 1.2955644 -0 -0 0.13573065 - 2000 1.3593243 1.6602094 1.0898701 -0.13903162 0.14234352 0.57033928 - 3000 1.3412163 1.6308839 1.0677742 -0.2214765 0.25871329 0.56310968 - 4000 1.3275359 1.5248034 1.0792345 -0.26908328 0.34211202 0.44556887 - 5000 1.3230922 1.6266046 1.0523802 -0.33175886 0.43533756 0.5742244 - 6000 1.3037036 1.6021737 1.0408166 -0.3639815 0.49869333 0.56135712 - 7000 1.2903225 1.5701119 1.0603548 -0.40000421 0.55547714 0.50975712 - 8000 1.3050677 1.6420218 1.0221774 -0.46368839 0.60293974 0.61984444 - 9000 1.2950977 1.7153984 1.0583242 -0.51871512 0.66389344 0.65707419 - 10000 1.3100216 1.6680668 1.0871293 -0.57485359 0.7161839 0.58093752 - 11000 1.297052 1.6486494 1.088903 -0.60276081 0.75900024 0.55974633 -Loop time of 11.5988 on 8 procs for 10000 steps with 8000 atoms - -Performance: 372451.299 tau/day, 862.156 timesteps/s -99.4% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.0544 | 4.9719 | 5.8426 | 34.5 | 42.87 -Neigh | 2.0735 | 2.3933 | 2.7208 | 18.8 | 20.63 -Comm | 0.91559 | 1.9788 | 3.1216 | 70.5 | 17.06 -Output | 0.0005753 | 0.00068495 | 0.00080419 | 0.3 | 0.01 -Modify | 1.9354 | 1.9837 | 2.0321 | 2.6 | 17.10 -Other | | 0.2705 | | | 2.33 - -Nlocal: 1000 ave 1112 max 841 min -Histogram: 1 1 0 2 0 0 0 0 1 3 -Nghost: 2294.38 ave 2506 max 2077 min -Histogram: 2 1 1 0 0 0 0 1 1 2 -Neighs: 27441.9 ave 32651 max 19438 min -Histogram: 1 1 0 2 0 0 0 0 0 4 - -Total # of neighbors = 219535 -Ave neighs/atom = 27.4419 -Neighbor list builds = 1674 -Dangerous builds = 0 - -# thermal conductivity calculation -# reset langevin thermostats to zero energy accumulation - -compute ke all ke/atom -variable temp atom c_ke/1.5 - -fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes -fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes -fix hot all langevin 1.7 1.7 1.0 59804 tally yes -fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes -fix cold all langevin 1 ${tlo} 1.0 287859 tally yes -fix cold all langevin 1 1 1.0 287859 tally yes -fix_modify hot temp Thot -fix_modify cold temp Tcold - -fix ave all ave/time 10 100 1000 v_tdiff ave running -thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave - -compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin - -run 20000 -Memory usage per processor = 3.5578 Mbytes -Step Temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave - 11000 1.297052 1.6473904 1.088903 -0 -0 0.55848738 0 - 12000 1.2792808 1.6043738 1.0658375 -0.012256975 0.04611547 0.53853632 0.54492428 - 13000 1.2787101 1.7035572 1.1159037 -0.073806664 0.099529002 0.58765348 0.5581748 - 14000 1.289918 1.4642237 1.1073937 -0.11428779 0.13931657 0.35683005 0.56816328 - 15000 1.2932964 1.5032665 1.0523148 -0.17247717 0.19001309 0.45095174 0.57436291 - 16000 1.3025037 1.5424316 1.1185175 -0.22598282 0.22640921 0.42391405 0.56973168 - 17000 1.3009667 1.5582105 1.0745661 -0.27544101 0.26143452 0.48364439 0.5700118 - 18000 1.2970255 1.5019842 1.0228322 -0.31195285 0.31203237 0.479152 0.56544644 - 19000 1.2880631 1.5290587 1.0976483 -0.34645573 0.34243366 0.43141047 0.56338309 - 20000 1.3119675 1.6284144 1.1102294 -0.40922326 0.39217092 0.51818503 0.56614474 - 21000 1.2838063 1.6670934 0.97721382 -0.43809329 0.46021572 0.68987962 0.5686161 - 22000 1.2925041 1.7050682 1.0984963 -0.4871305 0.50520177 0.6065719 0.57226368 - 23000 1.2746463 1.6388503 1.0286701 -0.51212873 0.56478515 0.6101802 0.57290996 - 24000 1.2745381 1.7085713 1.1362975 -0.54529463 0.58540408 0.57227375 0.57296767 - 25000 1.2776401 1.5259253 1.0415158 -0.58389862 0.62623289 0.48440948 0.57386374 - 26000 1.2661888 1.4760829 0.99145001 -0.62638032 0.68155754 0.48463289 0.57021631 - 27000 1.2923677 1.6070495 1.0300276 -0.70014343 0.70236265 0.5770219 0.57001637 - 28000 1.2961449 1.7052335 1.0805793 -0.74856241 0.75775659 0.62465427 0.56927907 - 29000 1.2969474 1.5520176 1.1249649 -0.78900962 0.79539202 0.42705264 0.56986986 - 30000 1.2900596 1.6556864 1.0302676 -0.84180996 0.87187683 0.6254189 0.57245841 - 31000 1.2923209 1.6752068 1.0156911 -0.89036148 0.88285227 0.65951571 0.57358134 -Loop time of 24.1059 on 8 procs for 20000 steps with 8000 atoms - -Performance: 358418.039 tau/day, 829.671 timesteps/s -99.4% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.5967 | 9.9644 | 12.189 | 62.9 | 41.34 -Neigh | 3.9305 | 4.7817 | 5.594 | 34.5 | 19.84 -Comm | 1.7656 | 4.5624 | 7.6382 | 122.3 | 18.93 -Output | 0.0011697 | 0.0018933 | 0.0020008 | 0.6 | 0.01 -Modify | 4.1386 | 4.2107 | 4.3622 | 3.8 | 17.47 -Other | | 0.5848 | | | 2.43 - -Nlocal: 1000 ave 1118 max 875 min -Histogram: 2 1 1 0 0 0 0 0 2 2 -Nghost: 2298.62 ave 2535 max 2063 min -Histogram: 3 1 0 0 0 0 0 0 1 3 -Neighs: 27462.4 ave 32904 max 21333 min -Histogram: 2 2 0 0 0 0 0 0 0 4 - -Total # of neighbors = 219699 -Ave neighs/atom = 27.4624 -Neighbor list builds = 3340 -Dangerous builds = 0 -Total wall time: 0:00:36 diff --git a/examples/KAPPA/log.13Oct16.mp.g++.8 b/examples/KAPPA/log.13Oct16.mp.g++.8 deleted file mode 100644 index 85e7f7dbfd..0000000000 --- a/examples/KAPPA/log.13Oct16.mp.g++.8 +++ /dev/null @@ -1,232 +0,0 @@ -LAMMPS (13 Oct 2016) -# sample LAMMPS input script for thermal conductivity of liquid LJ -# Muller-Plathe method via fix thermal_conductivity - -# settings - -variable x equal 10 -variable y equal 10 -variable z equal 20 - -variable rho equal 0.6 -variable t equal 1.35 -variable rc equal 2.5 - -#variable rho equal 0.85 -#variable t equal 0.7 -#variable rc equal 3.0 - -# setup problem - -units lj -atom_style atomic - -lattice fcc ${rho} -lattice fcc 0.6 -Lattice spacing in x,y,z = 1.88207 1.88207 1.88207 -region box block 0 $x 0 $y 0 $z -region box block 0 10 0 $y 0 $z -region box block 0 10 0 10 0 $z -region box block 0 10 0 10 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (18.8207 18.8207 37.6414) - 2 by 1 by 4 MPI processor grid -create_atoms 1 box -Created 8000 atoms -mass 1 1.0 - -velocity all create $t 87287 -velocity all create 1.35 87287 - -pair_style lj/cut ${rc} -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -# 1st equilibration run - -fix 1 all nvt temp $t $t 0.5 -fix 1 all nvt temp 1.35 $t 0.5 -fix 1 all nvt temp 1.35 1.35 0.5 -thermo 100 -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 14 14 27 -Memory usage per processor = 2.55761 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 - 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 - 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 - 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 - 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 - 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 - 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 - 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 - 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 - 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 - 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 -Loop time of 0.875524 on 8 procs for 1000 steps with 8000 atoms - -Performance: 493418.774 tau/day, 1142.173 timesteps/s -99.5% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.48279 | 0.49681 | 0.51174 | 1.2 | 56.74 -Neigh | 0.22868 | 0.23169 | 0.23454 | 0.4 | 26.46 -Comm | 0.084792 | 0.098391 | 0.11603 | 3.4 | 11.24 -Output | 0.00027204 | 0.00027871 | 0.00031137 | 0.1 | 0.03 -Modify | 0.027863 | 0.032316 | 0.039397 | 2.3 | 3.69 -Other | | 0.01605 | | | 1.83 - -Nlocal: 1000 ave 1020 max 982 min -Histogram: 1 0 2 1 0 1 1 1 0 1 -Nghost: 2299.5 ave 2331 max 2268 min -Histogram: 1 1 1 1 0 0 0 3 0 1 -Neighs: 27122 ave 28382 max 26337 min -Histogram: 2 0 2 1 1 0 0 1 0 1 - -Total # of neighbors = 216976 -Ave neighs/atom = 27.122 -Neighbor list builds = 162 -Dangerous builds = 0 - -velocity all scale $t -velocity all scale 1.35 - -unfix 1 - -# 2nd equilibration run - -compute ke all ke/atom -variable temp atom c_ke/1.5 - -fix 1 all nve - -compute layers all chunk/atom bin/1d z lower 0.05 units reduced -fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.mp - -fix 3 all thermal/conductivity 10 z 20 - -variable tdiff equal f_2[11][3]-f_2[1][3] -thermo_style custom step temp epair etotal f_3 v_tdiff - -thermo 1000 -run 20000 -Memory usage per processor = 2.8078 Mbytes -Step Temp E_pair TotEng f_3 v_tdiff - 1000 1.35 -3.7100044 -1.6852575 0 0 - 2000 1.3572899 -3.7210084 -1.6853282 873.12373 0.26058005 - 3000 1.359979 -3.7268343 -1.6871208 1750.6998 0.40845169 - 4000 1.3677509 -3.7394553 -1.6880853 2565.8064 0.63828485 - 5000 1.3742987 -3.750287 -1.6890966 3373.2897 0.70173279 - 6000 1.3950535 -3.7827674 -1.6904487 4162.6672 0.83210131 - 7000 1.3843852 -3.7679238 -1.6916056 4947.5882 0.92719731 - 8000 1.396125 -3.7861373 -1.6922116 5703.4508 0.92426948 - 9000 1.4135104 -3.812624 -1.6926234 6465.5676 1.0412501 - 10000 1.4092351 -3.8065359 -1.6929474 7242.2986 1.0772505 - 11000 1.3966916 -3.7874302 -1.6926547 8007.3229 1.056805 - 12000 1.4111272 -3.8089829 -1.6925567 8750.8648 1.097621 - 13000 1.4091888 -3.8074873 -1.6939684 9514.7196 1.0734167 - 14000 1.4132159 -3.8134636 -1.6939046 10284.269 1.1643391 - 15000 1.3991348 -3.7928819 -1.694442 11051.851 1.0716016 - 16000 1.4055537 -3.8013252 -1.6932583 11836.812 1.1506479 - 17000 1.4127928 -3.8141054 -1.6951811 12626.124 1.1301728 - 18000 1.4118868 -3.8119733 -1.6944077 13391.631 1.1521394 - 19000 1.4209268 -3.826811 -1.6956872 14180.009 1.0929393 - 20000 1.4093812 -3.8083875 -1.6945801 14969.574 1.2113183 - 21000 1.4202317 -3.8255696 -1.6954884 15735.893 1.161082 -Loop time of 21.0741 on 8 procs for 20000 steps with 8000 atoms - -Performance: 409982.223 tau/day, 949.033 timesteps/s -99.3% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.4932 | 10.005 | 12.426 | 70.1 | 47.48 -Neigh | 4.0592 | 5.0894 | 6.0544 | 41.7 | 24.15 -Comm | 1.7793 | 5.0312 | 8.5027 | 134.6 | 23.87 -Output | 0.00058484 | 0.00060964 | 0.0007031 | 0.1 | 0.00 -Modify | 0.39735 | 0.4211 | 0.43467 | 2.3 | 2.00 -Other | | 0.5269 | | | 2.50 - -Nlocal: 1000 ave 1188 max 806 min -Histogram: 2 1 1 0 0 0 0 0 2 2 -Nghost: 2300.5 ave 2645 max 1963 min -Histogram: 3 1 0 0 0 0 0 0 1 3 -Neighs: 27897 ave 37064 max 18367 min -Histogram: 2 2 0 0 0 0 0 0 0 4 - -Total # of neighbors = 223176 -Ave neighs/atom = 27.897 -Neighbor list builds = 3537 -Dangerous builds = 0 - -# thermal conductivity calculation -# reset fix thermal/conductivity to zero energy accumulation - -fix 3 all thermal/conductivity 10 z 20 - -fix ave all ave/time 1 1 1000 v_tdiff ave running -thermo_style custom step temp epair etotal f_3 v_tdiff f_ave - -run 20000 -Memory usage per processor = 3.05853 Mbytes -Step Temp E_pair TotEng f_3 v_tdiff f_ave - 21000 1.4202317 -3.8255696 -1.6954884 0 1.161082 1.161082 - 22000 1.4090517 -3.808543 -1.6952296 745.83128 1.1780376 1.1695598 - 23000 1.4261394 -3.8350237 -1.696082 1516.9526 1.1393504 1.15949 - 24000 1.4103907 -3.8098769 -1.6945553 2290.0213 1.1962529 1.1686807 - 25000 1.4205929 -3.8266444 -1.6960213 3028.2748 1.1355183 1.1620482 - 26000 1.4148587 -3.8168728 -1.69485 3788.0858 1.1902606 1.1667503 - 27000 1.4226648 -3.8297832 -1.6960528 4580.4932 1.2378446 1.1769066 - 28000 1.4167854 -3.8205958 -1.6956834 5328.2357 1.2038835 1.1802787 - 29000 1.4208636 -3.8267081 -1.6956791 6077.036 1.1970863 1.1821462 - 30000 1.420575 -3.8256917 -1.6950955 6840.5407 1.1884497 1.1827766 - 31000 1.4233235 -3.8318045 -1.6970861 7576.9859 1.2088723 1.1851489 - 32000 1.418912 -3.8229407 -1.6948388 8319.9854 1.1604002 1.1830865 - 33000 1.4161289 -3.8211375 -1.6972096 9097.8598 1.1381183 1.1796274 - 34000 1.3982574 -3.7915345 -1.6944106 9819.5817 1.1809721 1.1797235 - 35000 1.4211314 -3.8267235 -1.6952929 10604.381 1.157812 1.1782627 - 36000 1.4181668 -3.8217718 -1.6947876 11332.942 1.1843186 1.1786412 - 37000 1.4092823 -3.8094817 -1.6958226 12068.55 1.1043391 1.1742705 - 38000 1.4220481 -3.8278441 -1.6950386 12815.406 1.1996255 1.1756791 - 39000 1.4146432 -3.8175526 -1.6958531 13565.714 1.149226 1.1742868 - 40000 1.4088356 -3.8079173 -1.694928 14309.801 1.1710565 1.1741253 - 41000 1.4058693 -3.8043119 -1.6957716 15067.894 1.1839862 1.1745949 -Loop time of 22.0429 on 8 procs for 20000 steps with 8000 atoms - -Performance: 391962.361 tau/day, 907.320 timesteps/s -99.3% CPU use with 8 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.8314 | 10.063 | 12.978 | 88.0 | 45.65 -Neigh | 3.8802 | 5.2398 | 6.5269 | 52.7 | 23.77 -Comm | 1.828 | 5.8112 | 10.14 | 160.2 | 26.36 -Output | 0.00050211 | 0.00052819 | 0.00060391 | 0.1 | 0.00 -Modify | 0.39313 | 0.41984 | 0.4453 | 3.3 | 1.90 -Other | | 0.5084 | | | 2.31 - -Nlocal: 1000 ave 1188 max 810 min -Histogram: 2 1 1 0 0 0 0 1 1 2 -Nghost: 2304.5 ave 2648 max 1970 min -Histogram: 3 1 0 0 0 0 0 0 1 3 -Neighs: 27885.2 ave 36431 max 18556 min -Histogram: 2 2 0 0 0 0 0 0 1 3 - -Total # of neighbors = 223082 -Ave neighs/atom = 27.8852 -Neighbor list builds = 3626 -Dangerous builds = 0 -Total wall time: 0:00:44 diff --git a/examples/KAPPA/log.15May22.ehex.g++.8 b/examples/KAPPA/log.15May22.ehex.g++.8 new file mode 100644 index 0000000000..0e8a1ada69 --- /dev/null +++ b/examples/KAPPA/log.15May22.ehex.g++.8 @@ -0,0 +1,244 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +# sample LAMMPS input script for thermal conductivity of liquid LJ +# use fix ehex to add/subtract energy from 2 regions + +# settings + +variable x equal 10 +variable y equal 10 +variable z equal 20 + +variable rho equal 0.6 +variable t equal 1.35 +variable rc equal 2.5 + +#variable rho equal 0.85 +#variable t equal 0.7 +#variable rc equal 3.0 + +# setup problem + +units lj +atom_style atomic + +lattice fcc ${rho} +lattice fcc 0.6 +Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721 +region box block 0 $x 0 $y 0 $z +region box block 0 10 0 $y 0 $z +region box block 0 10 0 10 0 $z +region box block 0 10 0 10 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + 2 by 1 by 4 MPI processor grid +create_atoms 1 box +Created 8000 atoms + using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create $t 87287 +velocity all create 1.35 87287 + +pair_style lj/cut ${rc} +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +# heat layers + +region hot block INF INF INF INF 0 1 +region cold block INF INF INF INF 10 11 +compute Thot all temp/region hot +compute Tcold all temp/region cold + +# 1st equilibration run + +fix 1 all nvt temp $t $t 0.5 +fix 1 all nvt temp 1.35 $t 0.5 +fix 1 all nvt temp 1.35 1.35 0.5 +thermo 100 +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 14 14 27 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 + 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 + 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 + 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 + 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 + 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 + 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 + 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 + 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 + 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 + 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 +Loop time of 0.925673 on 8 procs for 1000 steps with 8000 atoms + +Performance: 466687.339 tau/day, 1080.295 timesteps/s +98.5% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.5071 | 0.52493 | 0.5485 | 1.7 | 56.71 +Neigh | 0.23405 | 0.23912 | 0.24396 | 0.7 | 25.83 +Comm | 0.084007 | 0.10338 | 0.12987 | 4.9 | 11.17 +Output | 0.00030358 | 0.00048259 | 0.0017229 | 0.0 | 0.05 +Modify | 0.035045 | 0.043306 | 0.051758 | 3.2 | 4.68 +Other | | 0.01446 | | | 1.56 + +Nlocal: 1000 ave 1020 max 982 min +Histogram: 1 0 2 1 0 1 1 1 0 1 +Nghost: 2299.5 ave 2331 max 2268 min +Histogram: 1 1 1 1 0 0 0 3 0 1 +Neighs: 27122 ave 28382 max 26337 min +Histogram: 2 0 2 1 1 0 0 1 0 1 + +Total # of neighbors = 216976 +Ave neighs/atom = 27.122 +Neighbor list builds = 162 +Dangerous builds = 0 + +velocity all scale $t +velocity all scale 1.35 + +unfix 1 + +# 2nd equilibration run + +fix 1 all nve +fix hot all ehex 1 100.0 region hot +fix cold all ehex 1 -100.0 region cold + +thermo_style custom step temp c_Thot c_Tcold +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold +thermo 1000 +run 10000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.406 | 3.406 | 3.406 Mbytes + Step Temp Temp_hot Temp_cold + 1000 1.35 1.431295 1.2955644 + 2000 1.3537291 1.6418772 1.1875127 + 3000 1.3615152 1.6451299 1.1769094 + 4000 1.3612129 1.5281727 1.2022419 + 5000 1.3552182 1.6672955 1.2212864 + 6000 1.3643442 1.6072213 1.2390567 + 7000 1.3665773 1.6909819 1.1466611 + 8000 1.375741 1.6144274 1.1691231 + 9000 1.3701136 1.8238424 1.136342 + 10000 1.3563004 1.8059065 1.1547129 + 11000 1.3794051 1.692299 1.0515688 +Loop time of 10.4087 on 8 procs for 10000 steps with 8000 atoms + +Performance: 415036.696 tau/day, 960.733 timesteps/s +98.8% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.2937 | 5.0957 | 5.741 | 23.2 | 48.96 +Neigh | 2.1995 | 2.4735 | 2.7099 | 13.0 | 23.76 +Comm | 0.81056 | 1.5944 | 2.6024 | 51.8 | 15.32 +Output | 0.00049738 | 0.00074599 | 0.0021147 | 0.0 | 0.01 +Modify | 0.92166 | 1.0638 | 1.1348 | 7.9 | 10.22 +Other | | 0.1804 | | | 1.73 + +Nlocal: 1000 ave 1105 max 883 min +Histogram: 1 1 2 0 0 0 0 0 2 2 +Nghost: 2319.38 ave 2502 max 2114 min +Histogram: 1 3 0 0 0 0 0 0 0 4 +Neighs: 27387.9 ave 32453 max 21803 min +Histogram: 2 2 0 0 0 0 0 0 0 4 + +Total # of neighbors = 219103 +Ave neighs/atom = 27.387875 +Neighbor list builds = 1696 +Dangerous builds = 0 + +# thermal conductivity calculation + +compute ke all ke/atom +variable temp atom c_ke/1.5 + +compute layers all chunk/atom bin/1d z lower 0.05 units reduced +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.ehex + +variable tdiff equal f_2[1][3]-f_2[11][3] +fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 + +variable kappa equal (100/(lx*ly)/2.0)*(lz/2.0)/f_ave + +thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903) +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname v_tdiff dTemp_step colname f_ave dTemp + +run 20000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.656 | 3.657 | 3.658 Mbytes + Step Temp Temp_hot Temp_cold dTemp_step dTemp + 11000 1.3794051 1.6903393 1.0515688 0 0 + 12000 1.3799777 1.8004888 1.1032219 0.63860014 0 + 13000 1.3733605 1.7823094 1.0553582 0.65827891 0.65827891 + 14000 1.3749743 1.7852256 1.1674016 0.68463005 0.67145448 + 15000 1.3863795 1.8538127 1.0056247 0.73524813 0.69271903 + 16000 1.3731955 1.7518546 1.0741458 0.74810775 0.70656621 + 17000 1.3771856 1.9016869 1.0090502 0.73999567 0.7132521 + 18000 1.3766032 1.7616195 1.1142155 0.73769104 0.71732526 + 19000 1.3815934 1.7791247 1.1406987 0.73617832 0.72001855 + 20000 1.3725543 1.8637436 1.0799364 0.73435569 0.7218107 + 21000 1.3817369 1.8808771 1.0642524 0.76702329 0.72683432 + 22000 1.3968704 1.840287 1.072304 0.82496419 0.7366473 + 23000 1.3895558 1.9427293 1.0766665 0.75363908 0.73819201 + 24000 1.3900493 1.9883976 1.1081017 0.86394774 0.74867166 + 25000 1.3838912 1.8853041 1.0795751 0.83043902 0.75496145 + 26000 1.3912105 1.9330259 1.1070335 0.79880182 0.75809291 + 27000 1.3891151 1.8548451 1.0676153 0.81856523 0.7621244 + 28000 1.3942624 1.9796706 1.1251407 0.81762456 0.76559316 + 29000 1.3819302 1.8619138 1.0495292 0.78627491 0.76680973 + 30000 1.3968366 1.883107 1.1004588 0.83902548 0.77082172 + 31000 1.3822489 1.8220413 1.0322271 0.7550338 0.76999077 +Loop time of 23.253 on 8 procs for 20000 steps with 8000 atoms + +Performance: 371564.581 tau/day, 860.103 timesteps/s +98.9% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.0778 | 10.624 | 13.006 | 62.2 | 45.69 +Neigh | 4.358 | 5.32 | 6.1917 | 35.5 | 22.88 +Comm | 1.5574 | 4.6136 | 8.0947 | 127.6 | 19.84 +Output | 0.0025729 | 0.0027796 | 0.0041615 | 1.0 | 0.01 +Modify | 2.0737 | 2.2922 | 2.4432 | 9.2 | 9.86 +Other | | 0.4005 | | | 1.72 + +Nlocal: 1000 ave 1121 max 857 min +Histogram: 2 0 1 1 0 0 0 0 1 3 +Nghost: 2299.75 ave 2541 max 2067 min +Histogram: 3 1 0 0 0 0 0 0 2 2 +Neighs: 27487.2 ave 33361 max 20651 min +Histogram: 2 1 1 0 0 0 0 0 0 4 + +Total # of neighbors = 219898 +Ave neighs/atom = 27.48725 +Neighbor list builds = 3474 +Dangerous builds = 0 +print "Running average thermal conductivity: $(v_kappa:%.2f)" +Running average thermal conductivity: 3.45 +Total wall time: 0:00:34 diff --git a/examples/KAPPA/log.15May22.heat.g++.8 b/examples/KAPPA/log.15May22.heat.g++.8 new file mode 100644 index 0000000000..df3b33ba9b --- /dev/null +++ b/examples/KAPPA/log.15May22.heat.g++.8 @@ -0,0 +1,243 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +# sample LAMMPS input script for thermal conductivity of liquid LJ +# use fix heat to add/subtract energy from 2 regions + +# settings + +variable x equal 10 +variable y equal 10 +variable z equal 20 + +variable rho equal 0.6 +variable t equal 1.35 +variable rc equal 2.5 + +#variable rho equal 0.85 +#variable t equal 0.7 +#variable rc equal 3.0 + +# setup problem + +units lj +atom_style atomic + +lattice fcc ${rho} +lattice fcc 0.6 +Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721 +region box block 0 $x 0 $y 0 $z +region box block 0 10 0 $y 0 $z +region box block 0 10 0 10 0 $z +region box block 0 10 0 10 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + 2 by 1 by 4 MPI processor grid +create_atoms 1 box +Created 8000 atoms + using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create $t 87287 +velocity all create 1.35 87287 + +pair_style lj/cut ${rc} +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +# heat layers + +region hot block INF INF INF INF 0 1 +region cold block INF INF INF INF 10 11 +compute Thot all temp/region hot +compute Tcold all temp/region cold + +# 1st equilibration run + +fix 1 all nvt temp $t $t 0.5 +fix 1 all nvt temp 1.35 $t 0.5 +fix 1 all nvt temp 1.35 1.35 0.5 +thermo 100 +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 14 14 27 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 + 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 + 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 + 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 + 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 + 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 + 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 + 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 + 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 + 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 + 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 +Loop time of 0.944921 on 8 procs for 1000 steps with 8000 atoms + +Performance: 457180.899 tau/day, 1058.289 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 | 0.53036 | 0.5381 | 0.55265 | 1.0 | 56.95 +Neigh | 0.24246 | 0.24602 | 0.25063 | 0.5 | 26.04 +Comm | 0.092773 | 0.10258 | 0.11364 | 2.3 | 10.86 +Output | 0.0003103 | 0.0004958 | 0.0017848 | 0.0 | 0.05 +Modify | 0.033332 | 0.043019 | 0.054672 | 3.7 | 4.55 +Other | | 0.0147 | | | 1.56 + +Nlocal: 1000 ave 1020 max 982 min +Histogram: 1 0 2 1 0 1 1 1 0 1 +Nghost: 2299.5 ave 2331 max 2268 min +Histogram: 1 1 1 1 0 0 0 3 0 1 +Neighs: 27122 ave 28382 max 26337 min +Histogram: 2 0 2 1 1 0 0 1 0 1 + +Total # of neighbors = 216976 +Ave neighs/atom = 27.122 +Neighbor list builds = 162 +Dangerous builds = 0 + +velocity all scale $t +velocity all scale 1.35 + +unfix 1 + +# 2nd equilibration run + +fix 1 all nve +fix hot all heat 1 100.0 region hot +fix cold all heat 1 -100.0 region cold + +thermo_style custom step temp c_Thot c_Tcold +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold +thermo 1000 +run 10000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.156 | 3.156 | 3.156 Mbytes + Step Temp Temp_hot Temp_cold + 1000 1.35 1.431295 1.2955644 + 2000 1.3518468 1.5562602 1.154905 + 3000 1.3477229 1.5890075 1.2395414 + 4000 1.3487175 1.5491615 1.2019696 + 5000 1.3594394 1.5780597 1.1824492 + 6000 1.3583923 1.541735 1.1675586 + 7000 1.3700321 1.6735877 1.1279114 + 8000 1.3631993 1.6367675 1.0697225 + 9000 1.3739201 1.6846211 1.1138829 + 10000 1.3751455 1.8039471 1.1500399 + 11000 1.3716416 1.833336 1.1267278 +Loop time of 11.4492 on 8 procs for 10000 steps with 8000 atoms + +Performance: 377320.435 tau/day, 873.427 timesteps/s +98.7% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6062 | 5.3944 | 6.169 | 26.0 | 47.12 +Neigh | 2.3148 | 2.6122 | 2.8769 | 14.9 | 22.82 +Comm | 0.82337 | 1.7921 | 2.9417 | 59.6 | 15.65 +Output | 0.00052195 | 0.00073566 | 0.0020974 | 0.0 | 0.01 +Modify | 1.4086 | 1.4856 | 1.6791 | 9.2 | 12.98 +Other | | 0.1641 | | | 1.43 + +Nlocal: 1000 ave 1131 max 878 min +Histogram: 3 1 0 0 0 0 0 1 1 2 +Nghost: 2312.88 ave 2525 max 2114 min +Histogram: 2 2 0 0 0 0 0 1 1 2 +Neighs: 27457 ave 33797 max 21031 min +Histogram: 3 1 0 0 0 0 0 0 1 3 + +Total # of neighbors = 219656 +Ave neighs/atom = 27.457 +Neighbor list builds = 1691 +Dangerous builds = 0 + +# thermal conductivity calculation + +compute ke all ke/atom +variable temp atom c_ke/1.5 + +compute layers all chunk/atom bin/1d z lower 0.05 units reduced +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heat + +variable tdiff equal f_2[1][3]-f_2[11][3] +fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 + +variable kappa equal (100/(lx*ly)/2.0)*(lz/2.0)/f_ave +thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903) +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname v_tdiff dTemp_step colname f_ave dTemp + +run 20000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.406 | 3.407 | 3.408 Mbytes + Step Temp Temp_hot Temp_cold dTemp_step dTemp + 11000 1.3716416 1.833336 1.1267278 0 0 + 12000 1.3703433 1.7829467 1.1194444 0.66044316 0 + 13000 1.3686734 1.8334366 1.1193477 0.71431978 0.71431978 + 14000 1.3856987 1.8048077 1.1052708 0.73112558 0.72272268 + 15000 1.3820117 1.7460559 1.110725 0.72927647 0.72490728 + 16000 1.3911309 1.923603 1.1161499 0.77407515 0.73719925 + 17000 1.3841301 1.7276486 1.0283807 0.77278638 0.74431667 + 18000 1.3888918 1.7944951 1.0532944 0.75665895 0.74637372 + 19000 1.3876032 1.838174 1.059715 0.71342263 0.74166642 + 20000 1.3724644 1.8297128 1.1439176 0.77352223 0.7456484 + 21000 1.3798921 1.7968403 1.0288381 0.70077132 0.74066206 + 22000 1.3763952 1.8202225 1.0658157 0.75629111 0.74222496 + 23000 1.3911378 1.8691478 1.018589 0.76094865 0.74392711 + 24000 1.3867754 1.7826523 1.09347 0.80367344 0.74890597 + 25000 1.385877 1.9029313 1.0815131 0.73559505 0.74788206 + 26000 1.3791773 1.8904022 1.0151678 0.7729123 0.74966993 + 27000 1.3800063 1.729283 1.127594 0.71473941 0.74734123 + 28000 1.3757197 1.7823772 1.084523 0.73849831 0.74678855 + 29000 1.3777555 1.8287284 1.0715132 0.70375514 0.74425717 + 30000 1.3821118 1.7382856 1.1078333 0.79892499 0.74729427 + 31000 1.3870476 1.8410063 1.1235958 0.76218423 0.74807795 +Loop time of 26.9314 on 8 procs for 20000 steps with 8000 atoms + +Performance: 320814.865 tau/day, 742.627 timesteps/s +97.4% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.5017 | 11.183 | 13.664 | 67.1 | 41.52 +Neigh | 4.5072 | 5.5343 | 6.4781 | 37.9 | 20.55 +Comm | 2.6028 | 5.7342 | 9.01 | 118.2 | 21.29 +Output | 0.0041722 | 0.0082705 | 0.0088616 | 1.7 | 0.03 +Modify | 3.7207 | 4.0439 | 4.4497 | 13.7 | 15.02 +Other | | 0.4277 | | | 1.59 + +Nlocal: 1000 ave 1134 max 850 min +Histogram: 2 1 0 1 0 0 0 1 0 3 +Nghost: 2307.75 ave 2561 max 2083 min +Histogram: 4 0 0 0 0 0 0 0 2 2 +Neighs: 27561.1 ave 34071 max 19891 min +Histogram: 2 1 1 0 0 0 0 0 1 3 + +Total # of neighbors = 220489 +Ave neighs/atom = 27.561125 +Neighbor list builds = 3442 +Dangerous builds = 0 +print "Running average thermal conductivity: $(v_kappa:%.2f)" +Running average thermal conductivity: 3.55 +Total wall time: 0:00:39 diff --git a/examples/KAPPA/log.15May22.heatflux.g++.8 b/examples/KAPPA/log.15May22.heatflux.g++.8 new file mode 100644 index 0000000000..33865f6b7d --- /dev/null +++ b/examples/KAPPA/log.15May22.heatflux.g++.8 @@ -0,0 +1,241 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +# sample LAMMPS input script for thermal conductivity of liquid LJ +# Green-Kubo method via compute heat/flux and fix ave/correlate + +# settings + +variable x equal 10 +variable y equal 10 +variable z equal 10 + +variable rho equal 0.6 +variable t equal 1.35 +variable rc equal 2.5 + +#variable rho equal 0.85 +#variable t equal 0.7 +#variable rc equal 3.0 + +variable p equal 200 # correlation length +variable s equal 10 # sample interval +variable d equal $p*$s # dump interval +variable d equal 200*$s +variable d equal 200*10 + +# setup problem + +units lj +atom_style atomic + +lattice fcc ${rho} +lattice fcc 0.6 +Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721 +region box block 0 $x 0 $y 0 $z +region box block 0 10 0 $y 0 $z +region box block 0 10 0 10 0 $z +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (18.820721 18.820721 18.820721) + 2 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 18.820721) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create $t 87287 +velocity all create 1.35 87287 + +pair_style lj/cut ${rc} +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +# 1st equilibration run + +fix 1 all nvt temp $t $t 0.5 +fix 1 all nvt temp 1.35 $t 0.5 +fix 1 all nvt temp 1.35 1.35 0.5 +thermo 100 +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 14 14 14 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.108 | 3.108 | 3.108 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.35 -4.1241917 0 -2.0996979 -3.1962625 + 100 1.1997886 -3.7796264 0 -1.9803934 0.4889458 + 200 1.271238 -3.7354981 0 -1.8291178 0.6873844 + 300 1.3346808 -3.6942841 0 -1.6927634 0.84332881 + 400 1.4020848 -3.7118654 0 -1.6092641 0.87670585 + 500 1.3723622 -3.6917931 0 -1.6337644 0.92172921 + 600 1.3451676 -3.7281573 0 -1.7109103 0.76029091 + 700 1.3021567 -3.6876155 0 -1.7348687 0.82721085 + 800 1.3489121 -3.7082852 0 -1.6854229 0.86438061 + 900 1.3708803 -3.6966168 0 -1.6408103 0.921415 + 1000 1.3640742 -3.7075319 0 -1.6619322 0.86651332 +Loop time of 0.508902 on 8 procs for 1000 steps with 4000 atoms + +Performance: 848886.657 tau/day, 1965.015 timesteps/s +98.2% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.25474 | 0.26957 | 0.27746 | 1.4 | 52.97 +Neigh | 0.11684 | 0.12283 | 0.13178 | 1.3 | 24.14 +Comm | 0.07187 | 0.089583 | 0.10975 | 3.5 | 17.60 +Output | 0.00026594 | 0.00041865 | 0.0014818 | 0.0 | 0.08 +Modify | 0.016091 | 0.017624 | 0.018502 | 0.7 | 3.46 +Other | | 0.008882 | | | 1.75 + +Nlocal: 500 ave 510 max 479 min +Histogram: 1 0 0 0 0 2 1 1 0 3 +Nghost: 1519 ave 1539 max 1509 min +Histogram: 2 0 4 0 0 0 0 1 0 1 +Neighs: 13553.8 ave 14051 max 12567 min +Histogram: 1 0 0 0 1 0 2 1 1 2 + +Total # of neighbors = 108430 +Ave neighs/atom = 27.1075 +Neighbor list builds = 155 +Dangerous builds = 0 + +velocity all scale $t +velocity all scale 1.35 + +unfix 1 + +# thermal conductivity calculation + +reset_timestep 0 + +compute myKE all ke/atom +compute myPE all pe/atom +compute myStress all stress/atom NULL virial +compute flux all heat/flux myKE myPE myStress +variable Jx equal c_flux[1]/vol +variable Jy equal c_flux[2]/vol +variable Jz equal c_flux[3]/vol + +fix 1 all nve +fix JJ all ave/correlate $s $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running +fix JJ all ave/correlate 10 $p $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running +fix JJ all ave/correlate 10 200 $d c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running +fix JJ all ave/correlate 10 200 2000 c_flux[1] c_flux[2] c_flux[3] type auto file profile.heatflux ave running + +variable scale equal $s*dt/$t/$t/vol +variable scale equal 10*dt/$t/$t/vol +variable scale equal 10*dt/1.35/$t/vol +variable scale equal 10*dt/1.35/1.35/vol +variable k11 equal trap(f_JJ[3])*${scale} +variable k11 equal trap(f_JJ[3])*4.11522633744856e-06 +variable k22 equal trap(f_JJ[4])*${scale} +variable k22 equal trap(f_JJ[4])*4.11522633744856e-06 +variable k33 equal trap(f_JJ[5])*${scale} +variable k33 equal trap(f_JJ[5])*4.11522633744856e-06 +variable kappa equal (v_k11+v_k22+v_k33)/3.0 + +thermo $d +thermo 2000 +thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33 v_kappa +thermo_modify colname v_Jx Jx colname v_Jy Jy colname v_Jz Jz colname v_k11 kappa_11 colname v_k22 kappa_22 colname v_k33 kappa_33 colname v_kappa kappa + +run 100000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.986 | 4.986 | 4.986 Mbytes + Step Temp Jx Jy Jz kappa_11 kappa_22 kappa_33 kappa + 0 1.35 0.012561273 -0.087295611 -0.037041124 0.014429409 0.69689289 0.12547278 0.27893169 + 2000 1.3455113 -0.034571206 -0.17570902 -0.057218308 -1.6110148 7.9287556 8.5035767 4.9404392 + 4000 1.3477761 -0.029528723 0.018790489 0.056107464 7.698411 1.9459053 9.9605272 6.5349478 + 6000 1.3411436 -0.20281149 0.2184806 0.036024028 4.6533075 1.6223216 3.7246529 3.3334273 + 8000 1.3561682 0.12038719 0.034930957 0.12173601 4.6450263 1.9032849 2.7566363 3.1016492 + 10000 1.3397694 -0.14241489 -0.10956496 0.053088086 6.4191535 3.1582257 2.2786677 3.9520156 + 12000 1.3410756 0.0033462395 0.14337321 0.16381733 5.9663779 1.6774436 1.7442075 3.129343 + 14000 1.3484928 0.0080419803 -0.080232102 0.039035519 4.9483626 1.6210893 1.6103343 2.7265954 + 16000 1.3414836 -0.11063045 -0.031557643 0.032060333 6.1381241 1.438198 1.5831541 3.0531587 + 18000 1.3488617 0.15908507 -0.021418806 -0.13992507 5.9198613 1.1016464 1.2905478 2.7706852 + 20000 1.3535727 0.13217689 0.071933521 -0.028452943 6.3746606 1.003194 1.7007101 3.0261882 + 22000 1.3408534 -0.078953557 -0.0022323663 -0.22979033 5.0105241 1.1489328 1.720847 2.626768 + 24000 1.34722 0.074784199 -0.071218632 0.15238165 4.4835452 0.94086945 3.1603615 2.8615921 + 26000 1.3539218 0.052534363 0.10419096 0.1866213 4.2233104 1.3973253 3.2802881 2.9669746 + 28000 1.3510105 0.0080425673 -0.03723976 0.20758595 5.261917 1.1931088 3.498831 3.3179523 + 30000 1.3410807 -0.043957884 0.065683978 0.015386362 4.3815277 1.5000017 3.2237565 3.0350953 + 32000 1.34766 -0.060481287 0.17142383 0.034367135 4.0974942 1.1637027 3.3771953 2.8794641 + 34000 1.3417583 -0.10055844 0.050237668 0.06974988 4.1478021 1.0235517 2.9440249 2.7051263 + 36000 1.3468728 0.09375756 -0.17875264 -0.063513807 4.4412987 0.71084371 3.4316313 2.8612579 + 38000 1.3496868 -0.038635804 0.117965 0.018050271 4.962332 0.41701129 3.4690212 2.9494548 + 40000 1.3403452 -0.092158116 0.14432655 -0.062258229 4.9980486 0.3762815 3.1688552 2.8477284 + 42000 1.3498661 0.085807945 0.010256385 -0.002956898 4.8200626 0.29278287 3.094633 2.7358261 + 44000 1.3564084 -0.07415163 -0.051327929 -0.18457986 4.7070907 0.3358167 3.0741797 2.7056957 + 46000 1.3435866 -0.013911463 0.081813372 0.022628846 4.6043718 0.3682401 2.9956189 2.6560769 + 48000 1.350611 0.036512747 0.080481423 -0.22973181 4.5648715 0.32728516 3.8573343 2.916497 + 50000 1.3421783 0.057665789 0.075597141 0.17377918 4.4278473 0.5383886 3.5866168 2.8509509 + 52000 1.3473497 -0.11159587 -0.09688769 0.19876168 4.3876613 0.43408155 3.4786305 2.7667911 + 54000 1.3459495 -0.15341705 0.063996148 -0.0038254597 4.8434026 0.62047297 3.445187 2.9696875 + 56000 1.3545654 -0.082406034 0.089232864 -0.024355614 4.546051 0.7367607 3.3694561 2.8840893 + 58000 1.3577504 0.082844384 0.019500036 0.073721698 4.4061886 1.4575694 3.2754066 3.0463882 + 60000 1.348614 -0.16190321 -0.048576343 0.093820555 4.2946463 1.3416919 3.1159234 2.9174205 + 62000 1.3551143 0.097443296 -0.04420265 -0.25713945 4.1260882 1.2550603 3.063215 2.8147879 + 64000 1.346239 0.019198575 -0.095746619 0.18383922 4.5691519 1.2615165 2.9935539 2.9414074 + 66000 1.3535383 -0.0035547901 -0.1753318 0.014025292 4.5371394 1.0740671 2.9362916 2.8491661 + 68000 1.3421249 -0.18217113 0.077901408 0.04314081 5.1644747 1.0218342 2.9789097 3.0550729 + 70000 1.3446114 0.029565781 -0.13771336 0.050328878 5.4811405 1.0430806 2.9748623 3.1663612 + 72000 1.3692655 0.005711741 0.13966773 -0.062638787 5.3033385 1.1040582 2.7599218 3.0557729 + 74000 1.3405365 -0.054281977 0.038019086 -0.024980877 5.1246258 2.0782965 2.725331 3.3094177 + 76000 1.3644178 0.040847675 -0.051968108 -0.12259032 5.1218657 1.8504273 2.6804003 3.2175644 + 78000 1.353792 -0.093663092 0.018784967 -0.073871437 5.025196 1.7789709 2.5339006 3.1126891 + 80000 1.3520982 -0.09407101 0.010328039 0.0028841073 5.1410049 1.855057 2.6935895 3.2298838 + 82000 1.3447597 -0.11935066 -0.2184608 0.073543056 5.2645334 1.7883077 4.2012292 3.7513568 + 84000 1.3712151 -0.064367612 0.021246872 -0.033571866 5.0479674 1.8947341 4.3856536 3.7761184 + 86000 1.3453867 -0.029842112 -0.042297039 0.05422886 5.0667777 2.0365983 4.4542311 3.8525357 + 88000 1.3439543 -0.21625828 -0.028119372 -0.010320332 4.9946428 2.3095763 4.3429587 3.8823926 + 90000 1.3472579 0.058391002 0.037139373 0.03424008 5.0599004 2.8132794 4.4503426 4.1078408 + 92000 1.361788 0.028891114 0.072799744 -0.12035229 4.8759851 2.5130025 4.2747068 3.8878981 + 94000 1.3440566 0.043421348 0.049653856 -0.060444094 4.8884081 2.5072981 4.3105221 3.9020761 + 96000 1.3537566 0.088733517 -0.11449828 -0.049852036 4.8115085 2.4780963 4.2213579 3.8369876 + 98000 1.3373399 0.25457663 -0.041723778 0.00084565184 4.7163394 2.4100822 4.485536 3.8706525 + 100000 1.3487502 0.046333889 0.1247351 0.063467467 4.6563279 2.4049358 4.5742925 3.8785187 +Loop time of 53.5266 on 8 procs for 100000 steps with 4000 atoms + +Performance: 807074.833 tau/day, 1868.229 timesteps/s +98.9% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 29.794 | 30.392 | 31.376 | 8.7 | 56.78 +Neigh | 12.248 | 12.475 | 12.79 | 4.5 | 23.31 +Comm | 6.5584 | 7.5712 | 8.3818 | 19.5 | 14.14 +Output | 0.016848 | 0.067296 | 0.074694 | 7.4 | 0.13 +Modify | 2.0311 | 2.0593 | 2.1324 | 2.1 | 3.85 +Other | | 0.9616 | | | 1.80 + +Nlocal: 500 ave 505 max 491 min +Histogram: 1 0 0 1 0 1 0 2 2 1 +Nghost: 1529.88 ave 1548 max 1508 min +Histogram: 1 1 0 0 1 1 2 0 0 2 +Neighs: 13569.8 ave 13906 max 13235 min +Histogram: 1 1 0 1 1 1 1 1 0 1 + +Total # of neighbors = 108558 +Ave neighs/atom = 27.1395 +Neighbor list builds = 16041 +Dangerous builds = 0 + +print "Running average thermal conductivity: $(v_kappa:%.2f)" +Running average thermal conductivity: 3.88 +Total wall time: 0:00:54 diff --git a/examples/KAPPA/log.15May22.langevin.g++.8 b/examples/KAPPA/log.15May22.langevin.g++.8 new file mode 100644 index 0000000000..78abe840b0 --- /dev/null +++ b/examples/KAPPA/log.15May22.langevin.g++.8 @@ -0,0 +1,265 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +# sample LAMMPS input script for thermal conductivity of liquid LJ +# thermostatting 2 regions via fix langevin + +# settings + +variable x equal 10 +variable y equal 10 +variable z equal 20 + +variable rho equal 0.6 +variable t equal 1.35 +variable rc equal 2.5 +variable tlo equal 1.0 +variable thi equal 1.70 + +#variable rho equal 0.85 +#variable t equal 0.7 +#variable rc equal 3.0 +#variable tlo equal 0.3 +#variable thi equal 1.0 + +# setup problem + +units lj +atom_style atomic + +lattice fcc ${rho} +lattice fcc 0.6 +Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721 +region box block 0 $x 0 $y 0 $z +region box block 0 10 0 $y 0 $z +region box block 0 10 0 10 0 $z +region box block 0 10 0 10 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + 2 by 1 by 4 MPI processor grid +create_atoms 1 box +Created 8000 atoms + using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create $t 87287 +velocity all create 1.35 87287 + +pair_style lj/cut ${rc} +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +# heat layers + +region hot block INF INF INF INF 0 1 +region cold block INF INF INF INF 10 11 +compute Thot all temp/region hot +compute Tcold all temp/region cold + +# 1st equilibration run + +fix 1 all nvt temp $t $t 0.5 +fix 1 all nvt temp 1.35 $t 0.5 +fix 1 all nvt temp 1.35 1.35 0.5 +thermo 100 +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 14 14 27 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 + 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 + 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 + 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 + 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 + 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 + 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 + 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 + 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 + 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 + 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 +Loop time of 0.988841 on 8 procs for 1000 steps with 8000 atoms + +Performance: 436874.916 tau/day, 1011.285 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 | 0.54855 | 0.56275 | 0.57326 | 1.1 | 56.91 +Neigh | 0.25337 | 0.2589 | 0.26473 | 0.7 | 26.18 +Comm | 0.096617 | 0.10927 | 0.11899 | 2.2 | 11.05 +Output | 0.00032266 | 0.00051276 | 0.0018134 | 0.0 | 0.05 +Modify | 0.034998 | 0.042756 | 0.055888 | 4.0 | 4.32 +Other | | 0.01466 | | | 1.48 + +Nlocal: 1000 ave 1020 max 982 min +Histogram: 1 0 2 1 0 1 1 1 0 1 +Nghost: 2299.5 ave 2331 max 2268 min +Histogram: 1 1 1 1 0 0 0 3 0 1 +Neighs: 27122 ave 28382 max 26337 min +Histogram: 2 0 2 1 1 0 0 1 0 1 + +Total # of neighbors = 216976 +Ave neighs/atom = 27.122 +Neighbor list builds = 162 +Dangerous builds = 0 + +velocity all scale $t +velocity all scale 1.35 + +unfix 1 + +# 2nd equilibration run + +fix 1 all nve +fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes +fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes +fix hot all langevin 1.7 1.7 1.0 59804 tally yes +fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes +fix cold all langevin 1 ${tlo} 1.0 287859 tally yes +fix cold all langevin 1 1 1.0 287859 tally yes +fix_modify hot temp Thot +fix_modify cold temp Tcold + +variable tdiff equal c_Thot-c_Tcold +thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname f_hot E_hot colname f_cold E_cold colname v_tdiff dTemp_step +thermo 1000 +run 10000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.906 | 3.906 | 3.906 Mbytes + Step Temp Temp_hot Temp_cold E_hot E_cold dTemp_step + 1000 1.35 1.431295 1.2955644 -0 -0 0.13573065 + 2000 1.3593243 1.6602094 1.0898701 -0.13903162 0.14234352 0.57033928 + 3000 1.3412163 1.6308839 1.0677742 -0.2214765 0.25871329 0.56310968 + 4000 1.3275359 1.5248034 1.0792345 -0.26908328 0.34211202 0.44556887 + 5000 1.3230922 1.6266046 1.0523802 -0.33175886 0.43533756 0.5742244 + 6000 1.3037036 1.6021737 1.0408166 -0.3639815 0.49869333 0.56135712 + 7000 1.2903225 1.5701119 1.0603548 -0.40000421 0.55547714 0.50975712 + 8000 1.3050677 1.6420218 1.0221774 -0.46368839 0.60293974 0.61984444 + 9000 1.2950977 1.7153984 1.0583242 -0.51871512 0.66389344 0.65707419 + 10000 1.3100216 1.6680668 1.0871293 -0.57485359 0.7161839 0.58093752 + 11000 1.297052 1.6486494 1.088903 -0.60276081 0.75900024 0.55974633 +Loop time of 12.8698 on 8 procs for 10000 steps with 8000 atoms + +Performance: 335670.145 tau/day, 777.014 timesteps/s +99.0% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6624 | 5.5614 | 6.4055 | 30.4 | 43.21 +Neigh | 2.3761 | 2.7104 | 3.0796 | 19.6 | 21.06 +Comm | 0.8473 | 1.9587 | 3.0217 | 68.6 | 15.22 +Output | 0.00068778 | 0.00099949 | 0.0025433 | 0.0 | 0.01 +Modify | 2.2811 | 2.3753 | 2.4584 | 3.8 | 18.46 +Other | | 0.2629 | | | 2.04 + +Nlocal: 1000 ave 1112 max 841 min +Histogram: 1 1 0 2 0 0 0 0 1 3 +Nghost: 2294.38 ave 2506 max 2077 min +Histogram: 2 1 1 0 0 0 0 1 1 2 +Neighs: 27441.9 ave 32651 max 19438 min +Histogram: 1 1 0 2 0 0 0 0 0 4 + +Total # of neighbors = 219535 +Ave neighs/atom = 27.441875 +Neighbor list builds = 1674 +Dangerous builds = 0 + +# thermal conductivity calculation +# reset langevin thermostats to zero energy accumulation + +compute ke all ke/atom +variable temp atom c_ke/1.5 + +fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes +fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes +fix hot all langevin 1.7 1.7 1.0 59804 tally yes +fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes +fix cold all langevin 1 ${tlo} 1.0 287859 tally yes +fix cold all langevin 1 1 1.0 287859 tally yes +fix_modify hot temp Thot +fix_modify cold temp Tcold + +fix ave all ave/time 10 100 1000 v_tdiff ave running +thermo_style custom step temp c_Thot c_Tcold f_hot f_cold v_tdiff f_ave +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903) +thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold colname f_hot E_hot colname f_cold E_cold colname v_tdiff dTemp_step colname f_ave dTemp + +compute layers all chunk/atom bin/1d z lower 0.05 units reduced +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin + +variable start_time equal time +variable kappa equal (0.5*(abs(f_hot)+abs(f_cold))/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave +variable kappa equal (0.5*(abs(f_hot)+abs(f_cold))/(time-55)/(lx*ly)/2.0)*(lz/2.0)/f_ave + +run 20000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.156 | 4.157 | 4.159 Mbytes + Step Temp Temp_hot Temp_cold E_hot E_cold dTemp_step dTemp + 11000 1.297052 1.6473904 1.088903 -0 -0 0.55848738 0 + 12000 1.2792808 1.6043738 1.0658375 -0.012256975 0.04611547 0.53853632 0.54492428 + 13000 1.2787101 1.7035572 1.1159037 -0.073806664 0.099529002 0.58765348 0.5581748 + 14000 1.289918 1.4642237 1.1073937 -0.11428779 0.13931657 0.35683005 0.56816328 + 15000 1.2932964 1.5032665 1.0523148 -0.17247717 0.19001309 0.45095174 0.57436291 + 16000 1.3025037 1.5424316 1.1185175 -0.22598282 0.22640921 0.42391405 0.56973168 + 17000 1.3009667 1.5582105 1.0745661 -0.27544101 0.26143452 0.48364439 0.5700118 + 18000 1.2970255 1.5019842 1.0228322 -0.31195285 0.31203237 0.479152 0.56544644 + 19000 1.2880631 1.5290587 1.0976483 -0.34645573 0.34243366 0.43141047 0.56338309 + 20000 1.3119675 1.6284144 1.1102294 -0.40922326 0.39217092 0.51818503 0.56614474 + 21000 1.2838063 1.6670934 0.97721382 -0.43809329 0.46021572 0.68987962 0.5686161 + 22000 1.2925041 1.7050682 1.0984963 -0.4871305 0.50520177 0.6065719 0.57226368 + 23000 1.2746463 1.6388503 1.0286701 -0.51212873 0.56478515 0.6101802 0.57290996 + 24000 1.2745381 1.7085713 1.1362975 -0.54529463 0.58540408 0.57227375 0.57296767 + 25000 1.2776401 1.5259253 1.0415158 -0.58389862 0.62623289 0.48440948 0.57386374 + 26000 1.2661888 1.4760829 0.99145001 -0.62638032 0.68155754 0.48463289 0.57021631 + 27000 1.2923677 1.6070495 1.0300276 -0.70014343 0.70236265 0.5770219 0.57001637 + 28000 1.2961449 1.7052335 1.0805793 -0.74856241 0.75775659 0.62465427 0.56927907 + 29000 1.2969474 1.5520176 1.1249649 -0.78900962 0.79539202 0.42705264 0.56986986 + 30000 1.2900596 1.6556864 1.0302676 -0.84180996 0.87187683 0.6254189 0.57245841 + 31000 1.2923209 1.6752068 1.0156911 -0.89036148 0.88285227 0.65951571 0.57358134 +Loop time of 26.7885 on 8 procs for 20000 steps with 8000 atoms + +Performance: 322526.365 tau/day, 746.589 timesteps/s +98.8% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.7499 | 11.122 | 13.336 | 57.7 | 41.52 +Neigh | 4.4966 | 5.3849 | 6.2482 | 33.9 | 20.10 +Comm | 1.6944 | 4.5797 | 7.4844 | 118.6 | 17.10 +Output | 0.0026407 | 0.0029145 | 0.0048103 | 1.3 | 0.01 +Modify | 4.9295 | 5.0982 | 5.1704 | 3.6 | 19.03 +Other | | 0.6013 | | | 2.24 + +Nlocal: 1000 ave 1118 max 875 min +Histogram: 2 1 1 0 0 0 0 0 2 2 +Nghost: 2298.62 ave 2535 max 2063 min +Histogram: 3 1 0 0 0 0 0 0 1 3 +Neighs: 27462.4 ave 32904 max 21333 min +Histogram: 2 2 0 0 0 0 0 0 0 4 + +Total # of neighbors = 219699 +Ave neighs/atom = 27.462375 +Neighbor list builds = 3340 +Dangerous builds = 0 +print "Running average thermal conductivity: $(v_kappa:%.2f)" +Running average thermal conductivity: 3.29 +Total wall time: 0:00:40 diff --git a/examples/KAPPA/log.15May22.mp.g++.8 b/examples/KAPPA/log.15May22.mp.g++.8 new file mode 100644 index 0000000000..ca2095285f --- /dev/null +++ b/examples/KAPPA/log.15May22.mp.g++.8 @@ -0,0 +1,250 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +# sample LAMMPS input script for thermal conductivity of liquid LJ +# Muller-Plathe method via fix thermal_conductivity + +# settings + +variable x equal 10 +variable y equal 10 +variable z equal 20 + +variable rho equal 0.6 +variable t equal 1.35 +variable rc equal 2.5 + +#variable rho equal 0.85 +#variable t equal 0.7 +#variable rc equal 3.0 + +# setup problem + +units lj +atom_style atomic + +lattice fcc ${rho} +lattice fcc 0.6 +Lattice spacing in x,y,z = 1.8820721 1.8820721 1.8820721 +region box block 0 $x 0 $y 0 $z +region box block 0 10 0 $y 0 $z +region box block 0 10 0 10 0 $z +region box block 0 10 0 10 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + 2 by 1 by 4 MPI processor grid +create_atoms 1 box +Created 8000 atoms + using lattice units in orthogonal box = (0 0 0) to (18.820721 18.820721 37.641441) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create $t 87287 +velocity all create 1.35 87287 + +pair_style lj/cut ${rc} +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +# 1st equilibration run + +fix 1 all nvt temp $t $t 0.5 +fix 1 all nvt temp 1.35 $t 0.5 +fix 1 all nvt temp 1.35 1.35 0.5 +thermo 100 +run 1000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 14 14 27 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.152 | 3.152 | 3.152 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 1.35 -4.1241917 0 -2.0994448 -3.1961612 + 100 1.1819832 -3.7640881 0 -1.991335 0.53985757 + 200 1.2578365 -3.7395333 0 -1.8530144 0.69591862 + 300 1.3282971 -3.7215427 0 -1.7293461 0.79036065 + 400 1.3714367 -3.7043826 0 -1.6474847 0.85873226 + 500 1.3590952 -3.6707735 0 -1.6323855 0.99602024 + 600 1.3575117 -3.7118244 0 -1.6758114 0.81454305 + 700 1.3284444 -3.7075488 0 -1.7151313 0.81136596 + 800 1.3419995 -3.7155648 0 -1.7028172 0.82925676 + 900 1.3562214 -3.6965609 0 -1.6624831 0.88908117 + 1000 1.3732017 -3.7100044 0 -1.6504594 0.83982701 +Loop time of 1.03873 on 8 procs for 1000 steps with 8000 atoms + +Performance: 415892.564 tau/day, 962.714 timesteps/s +97.8% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.54665 | 0.56747 | 0.59729 | 2.1 | 54.63 +Neigh | 0.2534 | 0.26165 | 0.2706 | 1.1 | 25.19 +Comm | 0.098389 | 0.13291 | 0.15562 | 5.0 | 12.80 +Output | 0.00031975 | 0.00050654 | 0.0018105 | 0.0 | 0.05 +Modify | 0.03478 | 0.054868 | 0.082358 | 7.5 | 5.28 +Other | | 0.02134 | | | 2.05 + +Nlocal: 1000 ave 1020 max 982 min +Histogram: 1 0 2 1 0 1 1 1 0 1 +Nghost: 2299.5 ave 2331 max 2268 min +Histogram: 1 1 1 1 0 0 0 3 0 1 +Neighs: 27122 ave 28382 max 26337 min +Histogram: 2 0 2 1 1 0 0 1 0 1 + +Total # of neighbors = 216976 +Ave neighs/atom = 27.122 +Neighbor list builds = 162 +Dangerous builds = 0 + +velocity all scale $t +velocity all scale 1.35 + +unfix 1 + +# 2nd equilibration run + +compute ke all ke/atom +variable temp atom c_ke/1.5 + +fix 1 all nve + +compute layers all chunk/atom bin/1d z lower 0.05 units reduced +fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.mp +fix 3 all thermal/conductivity 10 z 20 + +variable tdiff equal f_2[11][3]-f_2[1][3] +thermo_style custom step temp epair etotal f_3 v_tdiff +thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step + +thermo 1000 +run 20000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.406 | 3.406 | 3.406 Mbytes + Step Temp E_pair TotEng E_delta dTemp_step + 1000 1.35 -3.7100044 -1.6852575 0 0 + 2000 1.3572899 -3.7210084 -1.6853282 873.12373 0.26058005 + 3000 1.359979 -3.7268343 -1.6871208 1750.6998 0.40845169 + 4000 1.3677509 -3.7394553 -1.6880853 2565.8064 0.63828485 + 5000 1.3742987 -3.750287 -1.6890966 3373.2897 0.70173279 + 6000 1.3950535 -3.7827674 -1.6904487 4162.6672 0.83210131 + 7000 1.3843852 -3.7679238 -1.6916056 4947.5882 0.92719731 + 8000 1.396125 -3.7861373 -1.6922116 5703.4508 0.92426948 + 9000 1.4135104 -3.812624 -1.6926234 6465.5676 1.0412501 + 10000 1.4092351 -3.8065359 -1.6929474 7242.2986 1.0772505 + 11000 1.3966916 -3.7874302 -1.6926547 8007.3229 1.056805 + 12000 1.4111272 -3.8089829 -1.6925567 8750.8648 1.097621 + 13000 1.4091888 -3.8074873 -1.6939684 9514.7196 1.0734167 + 14000 1.4132159 -3.8134636 -1.6939046 10284.269 1.1643391 + 15000 1.3991348 -3.7928819 -1.694442 11051.851 1.0716016 + 16000 1.4055537 -3.8013252 -1.6932583 11836.812 1.1506479 + 17000 1.4127928 -3.8141054 -1.6951811 12626.124 1.1301728 + 18000 1.4118868 -3.8119733 -1.6944077 13391.631 1.1521394 + 19000 1.4209268 -3.826811 -1.6956872 14180.009 1.0929393 + 20000 1.4093812 -3.8083875 -1.6945801 14969.574 1.2113183 + 21000 1.4202317 -3.8255696 -1.6954884 15735.893 1.161082 +Loop time of 22.6178 on 8 procs for 20000 steps with 8000 atoms + +Performance: 381999.512 tau/day, 884.258 timesteps/s +98.8% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.3142 | 10.998 | 13.345 | 66.5 | 48.63 +Neigh | 4.6124 | 5.6787 | 6.7232 | 39.5 | 25.11 +Comm | 1.7439 | 4.8855 | 8.2779 | 135.0 | 21.60 +Output | 0.00062485 | 0.0010388 | 0.0039271 | 3.4 | 0.00 +Modify | 0.47103 | 0.48945 | 0.50317 | 1.6 | 2.16 +Other | | 0.5651 | | | 2.50 + +Nlocal: 1000 ave 1188 max 806 min +Histogram: 2 1 1 0 0 0 0 0 2 2 +Nghost: 2300.5 ave 2645 max 1963 min +Histogram: 3 1 0 0 0 0 0 0 1 3 +Neighs: 27897 ave 37064 max 18367 min +Histogram: 2 2 0 0 0 0 0 0 0 4 + +Total # of neighbors = 223176 +Ave neighs/atom = 27.897 +Neighbor list builds = 3537 +Dangerous builds = 0 + +# thermal conductivity calculation +# reset fix thermal/conductivity to zero energy accumulation +fix 3 all thermal/conductivity 10 z 20 + +variable start_time equal time +variable kappa equal (f_3/(time-${start_time})/(lx*ly)/2.0)*(lz/2.0)/f_ave +variable kappa equal (f_3/(time-105)/(lx*ly)/2.0)*(lz/2.0)/f_ave + +fix ave all ave/time 1 1 1000 v_tdiff ave running +thermo_style custom step temp epair etotal f_3 v_tdiff f_ave +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:903) +thermo_modify colname f_3 E_delta colname v_tdiff dTemp_step colname f_ave dTemp + +run 20000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.657 | 3.658 | 3.66 Mbytes + Step Temp E_pair TotEng E_delta dTemp_step dTemp + 21000 1.4202317 -3.8255696 -1.6954884 0 1.161082 1.161082 + 22000 1.4090517 -3.808543 -1.6952296 745.83128 1.1780376 1.1695598 + 23000 1.4261394 -3.8350237 -1.696082 1516.9526 1.1393504 1.15949 + 24000 1.4103907 -3.8098769 -1.6945553 2290.0213 1.1962529 1.1686807 + 25000 1.4205929 -3.8266444 -1.6960213 3028.2748 1.1355183 1.1620482 + 26000 1.4148587 -3.8168728 -1.69485 3788.0858 1.1902606 1.1667503 + 27000 1.4226648 -3.8297832 -1.6960528 4580.4932 1.2378446 1.1769066 + 28000 1.4167854 -3.8205958 -1.6956834 5328.2357 1.2038835 1.1802787 + 29000 1.4208636 -3.8267081 -1.6956791 6077.036 1.1970863 1.1821462 + 30000 1.420575 -3.8256917 -1.6950955 6840.5407 1.1884497 1.1827766 + 31000 1.4233235 -3.8318045 -1.6970861 7576.9859 1.2088723 1.1851489 + 32000 1.418912 -3.8229407 -1.6948388 8319.9854 1.1604002 1.1830865 + 33000 1.4161289 -3.8211375 -1.6972096 9097.8598 1.1381183 1.1796274 + 34000 1.3982574 -3.7915345 -1.6944106 9819.5817 1.1809721 1.1797235 + 35000 1.4211314 -3.8267235 -1.6952929 10604.381 1.157812 1.1782627 + 36000 1.4181668 -3.8217718 -1.6947876 11332.942 1.1843186 1.1786412 + 37000 1.4092823 -3.8094817 -1.6958226 12068.55 1.1043391 1.1742705 + 38000 1.4220481 -3.8278441 -1.6950386 12815.406 1.1996255 1.1756791 + 39000 1.4146432 -3.8175526 -1.6958531 13565.714 1.149226 1.1742868 + 40000 1.4088356 -3.8079173 -1.694928 14309.801 1.1710565 1.1741253 + 41000 1.4058693 -3.8043119 -1.6957716 15067.894 1.1839862 1.1745949 +Loop time of 25.6385 on 8 procs for 20000 steps with 8000 atoms + +Performance: 336993.233 tau/day, 780.077 timesteps/s +97.3% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.7138 | 11.167 | 14.153 | 84.0 | 43.55 +Neigh | 4.5428 | 5.9625 | 7.3617 | 51.3 | 23.26 +Comm | 2.6229 | 6.7861 | 10.884 | 145.3 | 26.47 +Output | 0.00056897 | 0.0026943 | 0.012204 | 6.9 | 0.01 +Modify | 0.51819 | 0.5869 | 0.63774 | 5.3 | 2.29 +Other | | 1.134 | | | 4.42 + +Nlocal: 1000 ave 1188 max 810 min +Histogram: 2 1 1 0 0 0 0 1 1 2 +Nghost: 2304.5 ave 2648 max 1970 min +Histogram: 3 1 0 0 0 0 0 0 1 3 +Neighs: 27885.2 ave 36431 max 18556 min +Histogram: 2 2 0 0 0 0 0 0 1 3 + +Total # of neighbors = 223082 +Ave neighs/atom = 27.88525 +Neighbor list builds = 3626 +Dangerous builds = 0 +print "Running average thermal conductivity: $(v_kappa:%.2f)" +Running average thermal conductivity: 3.41 +Total wall time: 0:00:49 diff --git a/examples/KAPPA/profile.7Jun16.ehex.g++.8 b/examples/KAPPA/profile.15May22.ehex.g++.8 similarity index 97% rename from examples/KAPPA/profile.7Jun16.ehex.g++.8 rename to examples/KAPPA/profile.15May22.ehex.g++.8 index a68451d860..03d428a5c2 100644 --- a/examples/KAPPA/profile.7Jun16.ehex.g++.8 +++ b/examples/KAPPA/profile.15May22.ehex.g++.8 @@ -1,7 +1,7 @@ # Chunk-averaged data for fix 2 and group all # Timestep Number-of-chunks Total-count # Chunk Coord1 Ncount v_temp -12000 20 8000 +12000 20 7999.999999999999 1 0.025 322.07 1.73032 2 0.075 335.51 1.65791 3 0.125 357.07 1.53477 @@ -106,7 +106,7 @@ 18 0.875 370.35 1.51929 19 0.925 343.49 1.65411 20 0.975 321.75 1.75211 -17000 20 8000 +17000 20 7999.999999999999 1 0.025 318.58 1.8062 2 0.075 337.39 1.69943 3 0.125 358.44 1.55342 @@ -127,7 +127,7 @@ 18 0.875 369.91 1.52963 19 0.925 341.44 1.67071 20 0.975 323.96 1.73861 -18000 20 8000 +18000 20 7999.999999999999 1 0.025 317.87 1.80462 2 0.075 332.85 1.71643 3 0.125 362.41 1.57728 @@ -232,7 +232,7 @@ 18 0.875 365.42 1.56694 19 0.925 344.8 1.66482 20 0.975 324.45 1.72464 -23000 20 8000 +23000 20 7999.999999999999 1 0.025 315.27 1.82283 2 0.075 322.63 1.75617 3 0.125 347.3 1.63336 @@ -253,7 +253,7 @@ 18 0.875 368.53 1.56939 19 0.925 336.56 1.71021 20 0.975 322.19 1.82027 -24000 20 8000 +24000 20 7999.999999999999 1 0.025 306.22 1.91199 2 0.075 325.76 1.76881 3 0.125 343.41 1.68121 @@ -274,7 +274,7 @@ 18 0.875 363.38 1.56251 19 0.925 345.4 1.62224 20 0.975 319.21 1.72973 -25000 20 8000 +25000 20 8000.000000000001 1 0.025 303.93 1.87595 2 0.075 322.5 1.78136 3 0.125 343.89 1.65601 @@ -295,7 +295,7 @@ 18 0.875 376.49 1.55894 19 0.925 341.1 1.66486 20 0.975 314.78 1.80037 -26000 20 8000 +26000 20 8000.000000000001 1 0.025 309.14 1.86335 2 0.075 330.35 1.77588 3 0.125 340.93 1.71637 @@ -358,7 +358,7 @@ 18 0.875 373.37 1.52955 19 0.925 347.43 1.71897 20 0.975 322.56 1.77263 -29000 20 8000 +29000 20 8000.000000000002 1 0.025 306.32 1.84427 2 0.075 315.37 1.72189 3 0.125 336.28 1.63534 @@ -379,7 +379,7 @@ 18 0.875 366.76 1.54522 19 0.925 344.85 1.66404 20 0.975 329.22 1.71205 -30000 20 8000 +30000 20 8000.000000000001 1 0.025 308.09 1.89207 2 0.075 319.03 1.81272 3 0.125 338.19 1.69232 diff --git a/examples/KAPPA/profile.7Jun16.heat.g++.8 b/examples/KAPPA/profile.15May22.heat.g++.8 similarity index 97% rename from examples/KAPPA/profile.7Jun16.heat.g++.8 rename to examples/KAPPA/profile.15May22.heat.g++.8 index 32ddbec13d..669399f4c6 100644 --- a/examples/KAPPA/profile.7Jun16.heat.g++.8 +++ b/examples/KAPPA/profile.15May22.heat.g++.8 @@ -22,7 +22,7 @@ 18 0.875 362.38 1.58774 19 0.925 356.68 1.58572 20 0.975 346.2 1.63678 -13000 20 8000 +13000 20 8000.000000000001 1 0.025 318.55 1.78446 2 0.075 339.57 1.6873 3 0.125 352.13 1.60227 @@ -85,7 +85,7 @@ 18 0.875 361.55 1.55703 19 0.925 346.41 1.62695 20 0.975 330.15 1.72757 -16000 20 8000 +16000 20 8000.000000000001 1 0.025 306.33 1.8508 2 0.075 334.86 1.68695 3 0.125 356.87 1.59134 @@ -106,7 +106,7 @@ 18 0.875 365.76 1.54801 19 0.925 343.74 1.64342 20 0.975 322.59 1.75857 -17000 20 8000 +17000 20 7999.999999999999 1 0.025 310.93 1.82241 2 0.075 329.92 1.75204 3 0.125 350.13 1.60837 @@ -148,7 +148,7 @@ 18 0.875 369.25 1.54246 19 0.925 345.61 1.63271 20 0.975 327.09 1.75129 -19000 20 8000 +19000 20 8000.000000000001 1 0.025 315.61 1.79908 2 0.075 329.82 1.70308 3 0.125 343.96 1.63278 @@ -169,7 +169,7 @@ 18 0.875 360.65 1.57203 19 0.925 346.34 1.63047 20 0.975 326.01 1.71263 -20000 20 8000 +20000 20 8000.000000000002 1 0.025 317.33 1.87602 2 0.075 333.96 1.71854 3 0.125 345.85 1.68538 @@ -232,7 +232,7 @@ 18 0.875 362.32 1.54729 19 0.925 346.31 1.64909 20 0.975 333.09 1.71265 -23000 20 8000 +23000 20 7999.999999999999 1 0.025 305.23 1.85561 2 0.075 316.24 1.7503 3 0.125 342.29 1.63776 @@ -274,7 +274,7 @@ 18 0.875 368.15 1.57185 19 0.925 354.02 1.62554 20 0.975 333.59 1.75438 -25000 20 8000 +25000 20 8000.000000000001 1 0.025 313.64 1.80634 2 0.075 324.05 1.71933 3 0.125 343.33 1.61348 @@ -316,7 +316,7 @@ 18 0.875 366.7 1.55646 19 0.925 348.6 1.65512 20 0.975 319.29 1.77302 -27000 20 8000 +27000 20 7999.999999999999 1 0.025 316.89 1.80217 2 0.075 321.88 1.73459 3 0.125 345.89 1.63671 @@ -379,7 +379,7 @@ 18 0.875 367.09 1.55544 19 0.925 346.8 1.60587 20 0.975 326.99 1.68799 -30000 20 8000 +30000 20 8000.000000000001 1 0.025 321.81 1.8543 2 0.075 331.9 1.76078 3 0.125 347.94 1.66013 @@ -400,7 +400,7 @@ 18 0.875 364.12 1.5531 19 0.925 345.41 1.63361 20 0.975 338.35 1.75235 -31000 20 8000 +31000 20 7999.999999999999 1 0.025 310.01 1.8588 2 0.075 325.87 1.67311 3 0.125 346.92 1.60961 diff --git a/examples/KAPPA/profile.15May22.heatflux.g++.8 b/examples/KAPPA/profile.15May22.heatflux.g++.8 new file mode 100644 index 0000000000..b864809513 --- /dev/null +++ b/examples/KAPPA/profile.15May22.heatflux.g++.8 @@ -0,0 +1,10254 @@ +# Time-correlated data for fix JJ +# Timestep Number-of-time-windows +# Index TimeDelta Ncount c_flux[1]*c_flux[1] c_flux[2]*c_flux[2] c_flux[3]*c_flux[3] +0 200 +1 0 1 7012.69 338690 60979.8 +2 10 0 0.0 0.0 0.0 +3 20 0 0.0 0.0 0.0 +4 30 0 0.0 0.0 0.0 +5 40 0 0.0 0.0 0.0 +6 50 0 0.0 0.0 0.0 +7 60 0 0.0 0.0 0.0 +8 70 0 0.0 0.0 0.0 +9 80 0 0.0 0.0 0.0 +10 90 0 0.0 0.0 0.0 +11 100 0 0.0 0.0 0.0 +12 110 0 0.0 0.0 0.0 +13 120 0 0.0 0.0 0.0 +14 130 0 0.0 0.0 0.0 +15 140 0 0.0 0.0 0.0 +16 150 0 0.0 0.0 0.0 +17 160 0 0.0 0.0 0.0 +18 170 0 0.0 0.0 0.0 +19 180 0 0.0 0.0 0.0 +20 190 0 0.0 0.0 0.0 +21 200 0 0.0 0.0 0.0 +22 210 0 0.0 0.0 0.0 +23 220 0 0.0 0.0 0.0 +24 230 0 0.0 0.0 0.0 +25 240 0 0.0 0.0 0.0 +26 250 0 0.0 0.0 0.0 +27 260 0 0.0 0.0 0.0 +28 270 0 0.0 0.0 0.0 +29 280 0 0.0 0.0 0.0 +30 290 0 0.0 0.0 0.0 +31 300 0 0.0 0.0 0.0 +32 310 0 0.0 0.0 0.0 +33 320 0 0.0 0.0 0.0 +34 330 0 0.0 0.0 0.0 +35 340 0 0.0 0.0 0.0 +36 350 0 0.0 0.0 0.0 +37 360 0 0.0 0.0 0.0 +38 370 0 0.0 0.0 0.0 +39 380 0 0.0 0.0 0.0 +40 390 0 0.0 0.0 0.0 +41 400 0 0.0 0.0 0.0 +42 410 0 0.0 0.0 0.0 +43 420 0 0.0 0.0 0.0 +44 430 0 0.0 0.0 0.0 +45 440 0 0.0 0.0 0.0 +46 450 0 0.0 0.0 0.0 +47 460 0 0.0 0.0 0.0 +48 470 0 0.0 0.0 0.0 +49 480 0 0.0 0.0 0.0 +50 490 0 0.0 0.0 0.0 +51 500 0 0.0 0.0 0.0 +52 510 0 0.0 0.0 0.0 +53 520 0 0.0 0.0 0.0 +54 530 0 0.0 0.0 0.0 +55 540 0 0.0 0.0 0.0 +56 550 0 0.0 0.0 0.0 +57 560 0 0.0 0.0 0.0 +58 570 0 0.0 0.0 0.0 +59 580 0 0.0 0.0 0.0 +60 590 0 0.0 0.0 0.0 +61 600 0 0.0 0.0 0.0 +62 610 0 0.0 0.0 0.0 +63 620 0 0.0 0.0 0.0 +64 630 0 0.0 0.0 0.0 +65 640 0 0.0 0.0 0.0 +66 650 0 0.0 0.0 0.0 +67 660 0 0.0 0.0 0.0 +68 670 0 0.0 0.0 0.0 +69 680 0 0.0 0.0 0.0 +70 690 0 0.0 0.0 0.0 +71 700 0 0.0 0.0 0.0 +72 710 0 0.0 0.0 0.0 +73 720 0 0.0 0.0 0.0 +74 730 0 0.0 0.0 0.0 +75 740 0 0.0 0.0 0.0 +76 750 0 0.0 0.0 0.0 +77 760 0 0.0 0.0 0.0 +78 770 0 0.0 0.0 0.0 +79 780 0 0.0 0.0 0.0 +80 790 0 0.0 0.0 0.0 +81 800 0 0.0 0.0 0.0 +82 810 0 0.0 0.0 0.0 +83 820 0 0.0 0.0 0.0 +84 830 0 0.0 0.0 0.0 +85 840 0 0.0 0.0 0.0 +86 850 0 0.0 0.0 0.0 +87 860 0 0.0 0.0 0.0 +88 870 0 0.0 0.0 0.0 +89 880 0 0.0 0.0 0.0 +90 890 0 0.0 0.0 0.0 +91 900 0 0.0 0.0 0.0 +92 910 0 0.0 0.0 0.0 +93 920 0 0.0 0.0 0.0 +94 930 0 0.0 0.0 0.0 +95 940 0 0.0 0.0 0.0 +96 950 0 0.0 0.0 0.0 +97 960 0 0.0 0.0 0.0 +98 970 0 0.0 0.0 0.0 +99 980 0 0.0 0.0 0.0 +100 990 0 0.0 0.0 0.0 +101 1000 0 0.0 0.0 0.0 +102 1010 0 0.0 0.0 0.0 +103 1020 0 0.0 0.0 0.0 +104 1030 0 0.0 0.0 0.0 +105 1040 0 0.0 0.0 0.0 +106 1050 0 0.0 0.0 0.0 +107 1060 0 0.0 0.0 0.0 +108 1070 0 0.0 0.0 0.0 +109 1080 0 0.0 0.0 0.0 +110 1090 0 0.0 0.0 0.0 +111 1100 0 0.0 0.0 0.0 +112 1110 0 0.0 0.0 0.0 +113 1120 0 0.0 0.0 0.0 +114 1130 0 0.0 0.0 0.0 +115 1140 0 0.0 0.0 0.0 +116 1150 0 0.0 0.0 0.0 +117 1160 0 0.0 0.0 0.0 +118 1170 0 0.0 0.0 0.0 +119 1180 0 0.0 0.0 0.0 +120 1190 0 0.0 0.0 0.0 +121 1200 0 0.0 0.0 0.0 +122 1210 0 0.0 0.0 0.0 +123 1220 0 0.0 0.0 0.0 +124 1230 0 0.0 0.0 0.0 +125 1240 0 0.0 0.0 0.0 +126 1250 0 0.0 0.0 0.0 +127 1260 0 0.0 0.0 0.0 +128 1270 0 0.0 0.0 0.0 +129 1280 0 0.0 0.0 0.0 +130 1290 0 0.0 0.0 0.0 +131 1300 0 0.0 0.0 0.0 +132 1310 0 0.0 0.0 0.0 +133 1320 0 0.0 0.0 0.0 +134 1330 0 0.0 0.0 0.0 +135 1340 0 0.0 0.0 0.0 +136 1350 0 0.0 0.0 0.0 +137 1360 0 0.0 0.0 0.0 +138 1370 0 0.0 0.0 0.0 +139 1380 0 0.0 0.0 0.0 +140 1390 0 0.0 0.0 0.0 +141 1400 0 0.0 0.0 0.0 +142 1410 0 0.0 0.0 0.0 +143 1420 0 0.0 0.0 0.0 +144 1430 0 0.0 0.0 0.0 +145 1440 0 0.0 0.0 0.0 +146 1450 0 0.0 0.0 0.0 +147 1460 0 0.0 0.0 0.0 +148 1470 0 0.0 0.0 0.0 +149 1480 0 0.0 0.0 0.0 +150 1490 0 0.0 0.0 0.0 +151 1500 0 0.0 0.0 0.0 +152 1510 0 0.0 0.0 0.0 +153 1520 0 0.0 0.0 0.0 +154 1530 0 0.0 0.0 0.0 +155 1540 0 0.0 0.0 0.0 +156 1550 0 0.0 0.0 0.0 +157 1560 0 0.0 0.0 0.0 +158 1570 0 0.0 0.0 0.0 +159 1580 0 0.0 0.0 0.0 +160 1590 0 0.0 0.0 0.0 +161 1600 0 0.0 0.0 0.0 +162 1610 0 0.0 0.0 0.0 +163 1620 0 0.0 0.0 0.0 +164 1630 0 0.0 0.0 0.0 +165 1640 0 0.0 0.0 0.0 +166 1650 0 0.0 0.0 0.0 +167 1660 0 0.0 0.0 0.0 +168 1670 0 0.0 0.0 0.0 +169 1680 0 0.0 0.0 0.0 +170 1690 0 0.0 0.0 0.0 +171 1700 0 0.0 0.0 0.0 +172 1710 0 0.0 0.0 0.0 +173 1720 0 0.0 0.0 0.0 +174 1730 0 0.0 0.0 0.0 +175 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1792 36261.5 947.345 1755.25 +11 100 1791 38396 9548.34 -2361.42 +12 110 1790 36182.6 18173.5 -3257.31 +13 120 1789 23090.7 9438.26 -2453.86 +14 130 1788 12003.2 9770.03 8449.23 +15 140 1787 3291.9 1772.34 18011.7 +16 150 1786 -12182.5 7463.02 12080.7 +17 160 1785 -3051.63 17673.8 615.813 +18 170 1784 3142.46 19571.3 4162.1 +19 180 1783 15982.8 10544.1 -936.22 +20 190 1782 26761 6214.23 2871.61 +21 200 1781 25015.4 8050.84 9611.8 +22 210 1780 21215.6 9370.11 -2876.72 +23 220 1779 10844.8 -4841.79 -169.827 +24 230 1778 9054.85 -14032 -4137.04 +25 240 1777 16363.7 -18706.9 -7016.39 +26 250 1776 9342.87 -14028.4 -17496.9 +27 260 1775 10551.9 -8735.27 -25755.6 +28 270 1774 12531.5 -8867.04 -15128.2 +29 280 1773 9138.87 -4756.91 -19125.4 +30 290 1772 -123.916 -7347.85 -19131.4 +31 300 1771 -476.386 -1621.51 -19717.9 +32 310 1770 14141.2 -5183.83 -11916.1 +33 320 1769 15483.2 3885.73 -2167.06 +34 330 1768 13399.8 6509.95 -4466.88 +35 340 1767 3925.31 9019.81 -11576.2 +36 350 1766 11723.4 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8283.39 1729.19 +114 1130 1688 -7816.58 17710.3 -780.076 +115 1140 1687 718.72 33246.6 -2851.49 +116 1150 1686 10837.2 18581.4 -10973.9 +117 1160 1685 10705.9 10650.6 -19337.2 +118 1170 1684 -574.745 10291.5 -19526.7 +119 1180 1683 -3121.78 6673.79 -13672.6 +120 1190 1682 8345.25 -4197.67 -2972.54 +121 1200 1681 13156.5 -10269.3 -363.609 +122 1210 1680 -4360.62 -13122.1 -3771.62 +123 1220 1679 -14562.6 -23317.2 3811.5 +124 1230 1678 -11872.2 -20812 7174.01 +125 1240 1677 -3789.21 -13343.9 15661.1 +126 1250 1676 2511.27 -847.649 19637 +127 1260 1675 5857.67 6271.74 6557.46 +128 1270 1674 15772.1 4630.39 5159.02 +129 1280 1673 19318.5 -2133.69 10100.3 +130 1290 1672 16346 -5965.11 1478.3 +131 1300 1671 2013.35 -5337.29 -6560.22 +132 1310 1670 -2801.01 -2136.55 -7459.82 +133 1320 1669 1654.15 429.879 -7334.43 +134 1330 1668 3068.18 -8398.07 -4009.81 +135 1340 1667 2824.92 -12002.7 2365.98 +136 1350 1666 2406.3 -7475.36 9334.4 +137 1360 1665 7086.24 1236.56 3827.22 +138 1370 1664 11624.1 6460.16 9011.92 +139 1380 1663 8484.37 3630.23 5140.85 +140 1390 1662 3584.12 -9838.46 -9234.43 +141 1400 1661 -8791.8 -5023.88 -3329.98 +142 1410 1660 -8322.88 -3406.29 -373.577 +143 1420 1659 -10370.5 -834.432 2124.75 +144 1430 1658 -8050.47 -8740.09 4093.23 +145 1440 1657 252.902 -2183.47 6981.29 +146 1450 1656 15113.8 -12539.8 8185.83 +147 1460 1655 20321.4 -16369.4 -507.855 +148 1470 1654 11426.1 -10449.5 -8276.29 +149 1480 1653 4662.56 -8406.39 -15317.4 +150 1490 1652 1111 -5817.53 -13939.7 +151 1500 1651 4796.19 -2691.67 -10411.8 +152 1510 1650 17668 -3295.41 -13362 +153 1520 1649 23655 5248.54 -8735.11 +154 1530 1648 17826.6 13241.4 -9386.65 +155 1540 1647 8930.94 14236.8 -12250.1 +156 1550 1646 12932.3 22827.6 -13626.3 +157 1560 1645 25336.6 24678.7 -11262.5 +158 1570 1644 21925.2 23886 -3567.83 +159 1580 1643 23279.6 26295.8 7782.72 +160 1590 1642 20509.8 20986 7822.27 +161 1600 1641 3879.37 17288.7 11266 +162 1610 1640 -12675.8 19897 17864.4 +163 1620 1639 -13747.7 17643.6 18910.1 +164 1630 1638 -7.21078 17891.1 11952.5 +165 1640 1637 10083 11047 14473.2 +166 1650 1636 5231.39 9646.09 19513.2 +167 1660 1635 9248.09 2240.53 15122.7 +168 1670 1634 5367.05 -2785.57 3759.93 +169 1680 1633 2315.16 2729.87 -936.869 +170 1690 1632 2163.44 8784.31 3323.13 +171 1700 1631 6401.07 5894.55 -3941.93 +172 1710 1630 14558.8 -1198.89 -13189.8 +173 1720 1629 12893 -2450.87 -16599 +174 1730 1628 4808.31 1082.3 -13241.7 +175 1740 1627 12234.2 -3296.18 -5909.61 +176 1750 1626 20481.4 -11008.6 -4110.49 +177 1760 1625 23141.5 -21201.5 -3248.6 +178 1770 1624 26977.3 -21148.5 2161.85 +179 1780 1623 24482.7 -23065.7 6605.75 +180 1790 1622 25342.1 -26016.7 3101.34 +181 1800 1621 14946.1 -22654.5 -11564.9 +182 1810 1620 5777.25 -13515.1 -24586.8 +183 1820 1619 3801.75 -2469.08 -22243.1 +184 1830 1618 19124.3 8158.05 -13902.7 +185 1840 1617 30074.3 3464.21 -15414.9 +186 1850 1616 28314.8 3030.57 -12897.5 +187 1860 1615 13646.6 1204.92 -5509.54 +188 1870 1614 18143.8 -25.6543 3963.02 +189 1880 1613 20357.4 -12055.7 11436.3 +190 1890 1612 23102.6 -18772.8 7873.61 +191 1900 1611 23676.8 -15313.2 1328.73 +192 1910 1610 24446.4 -8397.77 3211.44 +193 1920 1609 15758 -16868.7 7484.68 +194 1930 1608 8383.18 -19485.9 5536.31 +195 1940 1607 9265.35 -13225.9 -1694.02 +196 1950 1606 15339.2 -11616.4 2340.68 +197 1960 1605 19030.1 -13167.4 14006.4 +198 1970 1604 8802.39 -12048.7 18497.3 +199 1980 1603 202.624 -9193.1 15132.2 +200 1990 1602 1202.84 -10100.4 9780.5 +20000 200 +1 0 2001 349800 354674 369439 +2 10 2000 199224 202977 223683 +3 20 1999 103210 99218.9 123168 +4 30 1998 56962.7 52118.4 75560.1 +5 40 1997 38087.5 32126 40721.2 +6 50 1996 34355.2 15901.9 25444.4 +7 60 1995 31393.6 14983.8 14821.2 +8 70 1994 34582.7 14787.6 7913.37 +9 80 1993 33000 8217.04 6866.68 +10 90 1992 33813.2 2423.63 5050.39 +11 100 1991 37944.6 8322.13 -1170.83 +12 110 1990 33642.3 14874.7 -3968.12 +13 120 1989 23246 10183.4 -3150.55 +14 130 1988 16783.8 12978.4 8167.15 +15 140 1987 6122.8 4212.8 18871.8 +16 150 1986 -8108.7 6671.86 13231.3 +17 160 1985 -93.4457 16207.7 2409.13 +18 170 1984 7405.82 17612.2 2779.48 +19 180 1983 19328.3 8531.6 -3253.03 +20 190 1982 29970.4 4237.37 -1136.65 +21 200 1981 28178.5 7406.76 6339.77 +22 210 1980 23230.5 10443.3 -693.799 +23 220 1979 12936.9 -3355.78 4724.91 +24 230 1978 10618.4 -13170.2 2295.67 +25 240 1977 14953.6 -18067.5 -538.978 +26 250 1976 9290.34 -13154.8 -13037.9 +27 260 1975 10643.4 -7692.31 -23810 +28 270 1974 10734.9 -8274.27 -13574.4 +29 280 1973 7344.24 -2344.76 -16005.6 +30 290 1972 -263.622 -2146.84 -13834.4 +31 300 1971 -343.809 46.7354 -14560 +32 310 1970 13301.2 -7774.98 -8927.34 +33 320 1969 17214.1 1505.25 -1587.35 +34 330 1968 15490.3 5797.07 -5731.18 +35 340 1967 5039.31 7138.4 -14656.8 +36 350 1966 10000.4 -4833.63 -18153.2 +37 360 1965 9013.84 2563.57 -13003.6 +38 370 1964 6808.95 2752.1 -6214.58 +39 380 1963 11591.3 -3567 -2677.09 +40 390 1962 13870.5 -5244.6 579.125 +41 400 1961 15276 4216.16 2831.34 +42 410 1960 -1055.35 17590.2 4363.64 +43 420 1959 1586.45 6941.74 8160.37 +44 430 1958 8368.88 -1.68109 -5645.38 +45 440 1957 4616.1 -9615.69 -5067.42 +46 450 1956 5415.84 -6800.49 -3315.81 +47 460 1955 8702.19 -8772.3 -3172.38 +48 470 1954 10720.2 -11951 -9150.33 +49 480 1953 -723.749 -22485.2 -18264.1 +50 490 1952 821.135 -16805.5 -13428.2 +51 500 1951 3366.64 -4883.74 -2271.55 +52 510 1950 -1891.1 248.153 8151.04 +53 520 1949 -1483.31 6206.7 17027.6 +54 530 1948 -7365.91 12713.9 10886.5 +55 540 1947 -9834.56 15949.9 6207.84 +56 550 1946 -6310.65 4773.42 -4607.02 +57 560 1945 11423.9 -4392.87 -8785.62 +58 570 1944 8866.07 -7374.04 -6860.03 +59 580 1943 2450.24 -14364.7 -4617.39 +60 590 1942 5412.29 -21036.9 -1335.96 +61 600 1941 5283.64 -19510.7 -6912.69 +62 610 1940 -7369.64 -23231 -7162.37 +63 620 1939 -18153.6 -25480.1 176.846 +64 630 1938 -19206.7 -18026.5 14454.4 +65 640 1937 -29227.7 -11515.9 19963.1 +66 650 1936 -27248.4 -11213.8 18152.6 +67 660 1935 -16036.6 -5221.3 10969.5 +68 670 1934 -8172.95 399.867 942.683 +69 680 1933 -6942.43 720.295 1792.29 +70 690 1932 -7043.81 -6994.57 6073.54 +71 700 1931 -630.509 -12637.9 1746.56 +72 710 1930 4665.41 -10953.4 7565.62 +73 720 1929 -7574.21 -10262.9 4316.94 +74 730 1928 -8747.19 -14416.3 2416.69 +75 740 1927 -7642.57 -9637.45 -3688.57 +76 750 1926 617.951 -11621.6 -19804.5 +77 760 1925 8104.11 -15001.2 -26096.2 +78 770 1924 -32.7685 -16905.5 -11208.5 +79 780 1923 -12542.3 -22418.7 -7486.62 +80 790 1922 -12620.9 -18637.2 -2552.49 +81 800 1921 -2170.87 -14731.5 -7966.96 +82 810 1920 2094.68 -11545.6 -12985.4 +83 820 1919 7579.27 -2521.45 -17276.6 +84 830 1918 8754.54 3009.45 -13143 +85 840 1917 304.178 1705.63 -11709.7 +86 850 1916 -10878.5 -1168.46 -8311.66 +87 860 1915 -18746.9 -5395.24 -6660.48 +88 870 1914 -23548.7 -2637.17 -12084.4 +89 880 1913 -19607.8 630.95 -12052.4 +90 890 1912 -20179 51.4264 -19515 +91 900 1911 -18692.5 -1588.82 -20774.5 +92 910 1910 -15052 -2997.31 -12041 +93 920 1909 -9868.22 -6189.19 998.413 +94 930 1908 3111.59 -1924.1 8244.35 +95 940 1907 2485.15 -1206.07 9849.57 +96 950 1906 4316.85 4267.67 11296.6 +97 960 1905 9003.75 6889.46 11023.5 +98 970 1904 -12103.1 9564.98 7613.1 +99 980 1903 -14320.6 1443.48 1527.46 +100 990 1902 -5886.89 -7464.31 -6305.69 +101 1000 1901 -6402.03 -2934.22 -8800.35 +102 1010 1900 432.24 4858.67 -9354.15 +103 1020 1899 -557.197 4237.67 -1647.64 +104 1030 1898 -3344.36 7009.81 3490.6 +105 1040 1897 -10237.5 11472.6 330.628 +106 1050 1896 -16438.5 14977.2 1650.29 +107 1060 1895 -12698.1 11391 4927.98 +108 1070 1894 -16668.4 6266.49 8204.42 +109 1080 1893 -12281.3 2842.41 6686.14 +110 1090 1892 -10473.9 -1674.43 6373.13 +111 1100 1891 -6383.57 7262.46 8657.13 +112 1110 1890 -10102.2 3942.53 10395.3 +113 1120 1889 -10917.6 7057.73 6332.61 +114 1130 1888 -5733.25 16255.2 621.411 +115 1140 1887 521.786 31049.5 -6448.37 +116 1150 1886 8973.01 19638.4 -15670.1 +117 1160 1885 9469.51 13856.7 -22164.6 +118 1170 1884 -2557.68 13022.1 -20535.7 +119 1180 1883 -4891.92 8937.88 -13875.5 +120 1190 1882 7003.7 -2653.31 -2630.5 +121 1200 1881 9763.98 -7542.41 100.363 +122 1210 1880 -6493.82 -9823.91 -3227.88 +123 1220 1879 -16711.9 -18631.6 2701.47 +124 1230 1878 -13166.8 -17371.6 6135.51 +125 1240 1877 -6597.48 -12694.7 17234.8 +126 1250 1876 -2116.35 -3290.95 20716.3 +127 1260 1875 2827.35 3427.68 7153.77 +128 1270 1874 11100.7 2836.23 4611.45 +129 1280 1873 14776.3 -1495.48 5625.48 +130 1290 1872 12313.5 -5811.77 -7204.86 +131 1300 1871 -926.572 -7176.41 -12829.1 +132 1310 1870 -2773.02 -5393.36 -10936 +133 1320 1869 6651.02 -2629.72 -10216.3 +134 1330 1868 7515.44 -6939.09 -3182.99 +135 1340 1867 3091.21 -9654.37 4771.67 +136 1350 1866 2105.87 -4811.32 12086.2 +137 1360 1865 5291.24 4111.58 7029.69 +138 1370 1864 9466.04 7317.88 9312.52 +139 1380 1863 8522.49 2675.77 5198.34 +140 1390 1862 5455.51 -10911.2 -7155.85 +141 1400 1861 -5998.56 -6056.33 -4568.05 +142 1410 1860 -5012.61 -4648.8 -1684.18 +143 1420 1859 -7310.24 -3255.37 82.3831 +144 1430 1858 -6977.18 -8476.49 -1065.44 +145 1440 1857 -2326.53 -1318.35 -474.595 +146 1450 1856 13750.6 -12410.6 -1199.98 +147 1460 1855 17110.5 -12422.7 -5903.08 +148 1470 1854 7783.54 -7162.7 -10147.5 +149 1480 1853 1728.54 -7018.01 -14194.3 +150 1490 1852 696.391 -4579.41 -13562.9 +151 1500 1851 4453.7 -122.706 -13022.2 +152 1510 1850 17705.4 -263.563 -17417.9 +153 1520 1849 25360.3 5542.74 -14199.6 +154 1530 1848 18890.7 13259.5 -11611.2 +155 1540 1847 9142.25 12148.9 -12268.2 +156 1550 1846 13630.3 18673.3 -11054 +157 1560 1845 23027.2 20441.9 -9256.45 +158 1570 1844 20357.2 23235.3 -5236.49 +159 1580 1843 22229.3 23809 732.965 +160 1590 1842 18230.7 18006 2222.48 +161 1600 1841 3630.75 15787.4 10676.6 +162 1610 1840 -13081.4 17055.2 18179.9 +163 1620 1839 -13181.4 12983.9 19498.4 +164 1630 1838 -417.724 16075.5 14802.4 +165 1640 1837 8953.74 14619.4 16604.8 +166 1650 1836 8043.51 13003.3 16835.6 +167 1660 1835 11471.2 1491.7 11479.3 +168 1670 1834 8791.85 -5041.91 -2273.82 +169 1680 1833 5210.41 -2.66411 -4706.11 +170 1690 1832 2875.92 6759.99 1365.31 +171 1700 1831 6523.21 5725.04 -1797.82 +172 1710 1830 14697.3 -3506.45 -8445.86 +173 1720 1829 14779.6 -5762.8 -11390.3 +174 1730 1828 6986.35 -1267.15 -7441.36 +175 1740 1827 12337.5 -6117.02 -2126.8 +176 1750 1826 18634.7 -15358.4 283.123 +177 1760 1825 21929.2 -22968.4 578.004 +178 1770 1824 26591.2 -18956.9 7925.79 +179 1780 1823 25148.9 -16375 13604.4 +180 1790 1822 27492.2 -18895.8 8635.12 +181 1800 1821 14618.7 -17465.2 -7707.68 +182 1810 1820 5141.75 -15139.4 -22246.8 +183 1820 1819 4068.46 -7922.95 -22728.4 +184 1830 1818 17913.1 1649.79 -11103.8 +185 1840 1817 27167.2 -2629.11 -9834.02 +186 1850 1816 27397.5 -3319.2 -7271.74 +187 1860 1815 13321.8 -3239.56 -1076.23 +188 1870 1814 17856.6 -1103.75 3851.93 +189 1880 1813 20600.2 -13989 7744.69 +190 1890 1812 25730.3 -20090.7 1916.65 +191 1900 1811 26491.2 -17496.7 -3547.27 +192 1910 1810 29402.6 -12010.9 965.323 +193 1920 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7207.4 -12445.2 -6890.69 +174 1730 2028 413.965 -7733.94 -1709.49 +175 1740 2027 7887.58 -11039.5 849.963 +176 1750 2026 15218.1 -18538.5 3742.43 +177 1760 2025 18935 -24972.7 2032.42 +178 1770 2024 24687.3 -22749 5951.78 +179 1780 2023 24230.8 -17810.5 11013.8 +180 1790 2022 26830.8 -16601.6 6304.29 +181 1800 2021 15419.8 -14414.8 -8653.15 +182 1810 2020 9007.25 -14457.1 -20144.6 +183 1820 2019 7052.09 -9861.78 -20603.5 +184 1830 2018 17178.4 -3961.12 -10195.3 +185 1840 2017 25363.3 -9035.38 -8042.16 +186 1850 2016 24323.7 -5836.91 -6855.23 +187 1860 2015 12105.5 -2361.94 -4271.34 +188 1870 2014 18813 1327.05 -1820.01 +189 1880 2013 20037.9 -9242.78 2297.5 +190 1890 2012 23613.4 -15455.9 -2941.54 +191 1900 2011 23166.2 -12815.9 -6450.42 +192 1910 2010 24238.5 -7084.41 -772.429 +193 1920 2009 18738.5 -13797.2 6464.7 +194 1930 2008 14277.1 -14820 6363.93 +195 1940 2007 16568.7 -7906.08 -2502.17 +196 1950 2006 19165.3 -2734.57 5014.83 +197 1960 2005 21141.2 -6196.99 19215.5 +198 1970 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5523.43 440.693 +153 1520 9249 -2758.24 3325.62 1004.53 +154 1530 9248 -3688.13 4258.34 23.3319 +155 1540 9247 -7242.76 800.075 -109.443 +156 1550 9246 -3360.65 1295.31 1751.94 +157 1560 9245 -1054.36 3780.07 2394.78 +158 1570 9244 -1879.61 4224.09 349.888 +159 1580 9243 -502.48 3704.55 3095.22 +160 1590 9242 -685.631 1251.71 8470.39 +161 1600 9241 -3016.91 5927.31 7525.7 +162 1610 9240 -2412.63 4991.91 5286.18 +163 1620 9239 5.41479 2617.85 3552.82 +164 1630 9238 -1.84074 2631.23 -1120.7 +165 1640 9237 4144.67 409.198 3091.37 +166 1650 9236 8382.98 871.971 5397.19 +167 1660 9235 10005 520.104 3412.97 +168 1670 9234 6409.55 -688.576 1908.92 +169 1680 9233 4995.79 3070.96 -835.091 +170 1690 9232 241.674 1350.58 577.9 +171 1700 9231 720.156 -1843.11 -3767.58 +172 1710 9230 -1310.08 -1727.69 -6855.29 +173 1720 9229 -2331.54 -5226.37 -7163.14 +174 1730 9228 -374.19 -4046.48 -5957.27 +175 1740 9227 6220.2 -6600.7 -3693.19 +176 1750 9226 8812.51 -7079.62 -527.175 +177 1760 9225 10421.3 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Number-of-time-windows -# Index TimeDelta Ncount c_flux[1]*c_flux[1] c_flux[2]*c_flux[2] c_flux[3]*c_flux[3] -0 200 -1 0 1 7013.52 338640 60970.2 -2 10 0 0.0 0.0 0.0 -3 20 0 0.0 0.0 0.0 -4 30 0 0.0 0.0 0.0 -5 40 0 0.0 0.0 0.0 -6 50 0 0.0 0.0 0.0 -7 60 0 0.0 0.0 0.0 -8 70 0 0.0 0.0 0.0 -9 80 0 0.0 0.0 0.0 -10 90 0 0.0 0.0 0.0 -11 100 0 0.0 0.0 0.0 -12 110 0 0.0 0.0 0.0 -13 120 0 0.0 0.0 0.0 -14 130 0 0.0 0.0 0.0 -15 140 0 0.0 0.0 0.0 -16 150 0 0.0 0.0 0.0 -17 160 0 0.0 0.0 0.0 -18 170 0 0.0 0.0 0.0 -19 180 0 0.0 0.0 0.0 -20 190 0 0.0 0.0 0.0 -21 200 0 0.0 0.0 0.0 -22 210 0 0.0 0.0 0.0 -23 220 0 0.0 0.0 0.0 -24 230 0 0.0 0.0 0.0 -25 240 0 0.0 0.0 0.0 -26 250 0 0.0 0.0 0.0 -27 260 0 0.0 0.0 0.0 -28 270 0 0.0 0.0 0.0 -29 280 0 0.0 0.0 0.0 -30 290 0 0.0 0.0 0.0 -31 300 0 0.0 0.0 0.0 -32 310 0 0.0 0.0 0.0 -33 320 0 0.0 0.0 0.0 -34 330 0 0.0 0.0 0.0 -35 340 0 0.0 0.0 0.0 -36 350 0 0.0 0.0 0.0 -37 360 0 0.0 0.0 0.0 -38 370 0 0.0 0.0 0.0 -39 380 0 0.0 0.0 0.0 -40 390 0 0.0 0.0 0.0 -41 400 0 0.0 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-33323.3 -171 1700 431 -6897.16 7134.89 -15835.8 -172 1710 430 13886.5 6427.05 16369 -173 1720 429 25496.7 25816.4 15407.1 -174 1730 428 8239.41 29660.2 13289.9 -175 1740 427 23814.2 15539.9 5897.65 -176 1750 426 34568.4 12246.5 17397.4 -177 1760 425 40087 32039.3 27910.5 -178 1770 424 23078.8 34409.5 13420.5 -179 1780 423 25974.8 41881.3 -12874.2 -180 1790 422 20259.9 43409.9 -14435 -181 1800 421 31842.5 40039.2 -12138.7 -182 1810 420 33163.6 38125.6 -13073.4 -183 1820 419 34566.8 35608.3 -31895.2 -184 1830 418 15770.5 8017.36 -39180.6 -185 1840 417 6667.75 -17757.3 -34215.7 -186 1850 416 5904.59 -15228.5 -33214.5 -187 1860 415 23973.8 -6307.2 -39423.8 -188 1870 414 43399 -18715.8 -53857.6 -189 1880 413 36173.2 -18516 -53465.1 -190 1890 412 17215.8 -8392.53 -46572.7 -191 1900 411 10695.4 -15188.1 -32143.3 -192 1910 410 5162.41 -9795.89 -24285.8 -193 1920 409 41130.9 -3181.9 -29903.4 -194 1930 408 61454.1 6264.84 -18136.3 -195 1940 407 58862.9 10942.2 -2704.99 -196 1950 406 54292.3 29094.6 -3132.57 -197 1960 405 25968.3 35776.1 5487.91 -198 1970 404 18314.3 26952.6 -2117.64 -199 1980 403 24517.1 27126.4 -6985.64 -200 1990 402 31055.6 16741.2 -11918.4 -8000 200 -1 0 801 388653 343308 378369 -2 10 800 230126 197593 224206 -3 20 799 124000 114330 128574 -4 30 798 90504.9 83740.5 97252 -5 40 797 85781.9 70614.5 88650.2 -6 50 796 69963.1 59479.3 77052.4 -7 60 795 47926.9 42868.7 49353.3 -8 70 794 35958.5 30634.9 38374.6 -9 80 793 32208 6283.84 28242.6 -10 90 792 9686.01 5397.46 12340 -11 100 791 -3315.46 577.253 -2840.65 -12 110 790 1634.88 -7468.9 -15177.2 -13 120 789 6014.88 -16579.1 -20567.8 -14 130 788 9172.47 -18820.3 -16204.1 -15 140 787 6520.24 -16108.3 4171.01 -16 150 786 3263.99 -25008.9 14330.2 -17 160 785 -4069.16 -22074.4 11198.3 -18 170 784 -456.773 -18372.6 1114.27 -19 180 783 10256 -11092.4 -2655.26 -20 190 782 15345.5 -1754.16 10208.4 -21 200 781 9907.53 12985.4 23444 -22 210 780 14239.1 11161.5 10266.6 -23 220 779 -21.6363 19129.5 -1642.87 -24 230 778 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16791.3 -18717.6 -183 1820 619 8432.19 22141.1 -32163.8 -184 1830 618 -2137.41 10496.1 -35551.3 -185 1840 617 -15209.5 -9781.8 -31176 -186 1850 616 -9454.29 -11384.4 -32175.1 -187 1860 615 13988.4 -7187.12 -37759.4 -188 1870 614 34440.1 -20901.3 -29510.9 -189 1880 613 23383 -14295.4 -25441.6 -190 1890 612 11270.5 -1664.42 -22284 -191 1900 611 6836.28 -2223.42 -19259.4 -192 1910 610 648.376 -1325.66 -24815.5 -193 1920 609 25559.9 762.67 -23779.6 -194 1930 608 49951.6 12650.9 -14082.6 -195 1940 607 47541.3 21914.2 -524.427 -196 1950 606 44790.4 42120.4 -653.953 -197 1960 605 28972.7 45556.8 -2574.68 -198 1970 604 25702.3 23337.1 -4488.36 -199 1980 603 30597.1 19423.3 -10065.7 -200 1990 602 39881.5 9700.31 -19234.5 -10000 200 -1 0 1001 409755 346607 412102 -2 10 1000 243579 197789 257875 -3 20 999 126266 109782 156050 -4 30 998 88384.9 71504 115273 -5 40 997 77362.5 54053.7 93925.4 -6 50 996 54721.1 41067.6 75507.8 -7 60 995 37071.5 28293.7 47295.1 -8 70 994 27480.7 20195.2 40623 -9 80 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-30108.1 -169 1680 833 2057.1 -10108.4 -19260.7 -170 1690 832 11733.2 -1003.45 -18088.3 -171 1700 831 15492.6 -4589.96 -23043.8 -172 1710 830 23562.7 -161.095 -8638.05 -173 1720 829 39699.6 17414.3 -4112.04 -174 1730 828 20886.3 27589.3 2964.75 -175 1740 827 20352.8 20713.7 8091.52 -176 1750 826 23969.7 11067 21428.8 -177 1760 825 30470.4 26483.8 25174.4 -178 1770 824 27036.7 19660.5 12282.9 -179 1780 823 33658.5 16265.8 2813.29 -180 1790 822 21533.9 11090.4 -7458.39 -181 1800 821 25543.7 4522.06 -9571.32 -182 1810 820 24738.7 4263.6 -9512.55 -183 1820 819 28282 7366.81 -23765.9 -184 1830 818 12188.7 6226.02 -23953.5 -185 1840 817 -4649.13 4709.71 -24842.3 -186 1850 816 -5995.59 3625.56 -24018.6 -187 1860 815 9788.23 5557.77 -30395.5 -188 1870 814 22902.3 -9249.96 -30413.5 -189 1880 813 25302.8 -12695 -26183.8 -190 1890 812 13988.1 -4828.42 -23543.5 -191 1900 811 8827.8 -4457.89 -18796.9 -192 1910 810 9505.98 4037.91 -15329.4 -193 1920 809 26798.8 13793.6 -18749.1 -194 1930 808 35075.5 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3783.8 25858.5 -177 1760 1025 22390.7 20705.8 26719.2 -178 1770 1024 16474.6 21130.4 12744.5 -179 1780 1023 20847.8 16643.1 8557.09 -180 1790 1022 12392.9 9975.52 8077.3 -181 1800 1021 14736.6 560.888 7174.79 -182 1810 1020 14494.4 -1288.22 4621.58 -183 1820 1019 14387.9 5684.1 -11768 -184 1830 1018 -5862.5 4966.17 -17882.1 -185 1840 1017 -21159.4 4899.88 -27623 -186 1850 1016 -16808.4 3211.11 -29560.9 -187 1860 1015 -2320.96 -2457.05 -32416.7 -188 1870 1014 12501.9 -18575.3 -33262.1 -189 1880 1013 17118.2 -16083.1 -33999.8 -190 1890 1012 12960.3 -4020.23 -31388.2 -191 1900 1011 11028.7 -1285.58 -25571.8 -192 1910 1010 16374.1 11580.7 -25222.2 -193 1920 1009 27713.2 20208.5 -29814.3 -194 1930 1008 36651.9 25424 -28400.2 -195 1940 1007 39083 31129.9 -20678.1 -196 1950 1006 42846.4 32288.3 -24493.8 -197 1960 1005 25600.7 25906.6 -24970.8 -198 1970 1004 14168.2 10279.5 -22306.9 -199 1980 1003 11517.8 19902.2 -13767.7 -200 1990 1002 17815.7 15714.8 -11537.5 -14000 200 -1 0 1401 391487 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-11145.3 -115 1140 1487 2126.81 7004.81 -10915 -116 1150 1486 9314.45 -1992.05 -17781.5 -117 1160 1485 1943.29 3764.62 -18291.5 -118 1170 1484 242.013 11517.6 -12152.4 -119 1180 1483 -8143.77 14803.8 -8162.76 -120 1190 1482 3800.54 21721.3 -1969.44 -121 1200 1481 751.378 30122.4 -5843.85 -122 1210 1480 -15385.1 37159.8 -1477.05 -123 1220 1479 -19222.1 32711.8 2267.86 -124 1230 1478 -10587.9 31716.2 3987.7 -125 1240 1477 -9693.89 23845 5564.01 -126 1250 1476 -2979.34 21879.3 -10843 -127 1260 1475 4928.87 27950.9 -18950.7 -128 1270 1474 -2190.78 27984.6 -15007.1 -129 1280 1473 -7082.18 29092.4 -16583.9 -130 1290 1472 -12469.3 13465.3 -11244.8 -131 1300 1471 -14859.6 1616.5 -10235.4 -132 1310 1470 -16656.3 -11545.1 -16539 -133 1320 1469 -6853.86 -8584.9 -10885.3 -134 1330 1468 1948.23 2243.8 -264.109 -135 1340 1467 2500.87 16085.4 1992.84 -136 1350 1466 -6683.58 21033.5 -2931.62 -137 1360 1465 -12690.1 16344 2294.52 -138 1370 1464 -14766.7 19425 2021.75 -139 1380 1463 -4589.57 16119.1 9065.56 -140 1390 1462 -6460.59 17153.8 16596.9 -141 1400 1461 -6514.01 14034.9 23112.3 -142 1410 1460 -3319.66 22696.6 16773.2 -143 1420 1459 4753.65 22405.6 11949.6 -144 1430 1458 12374.8 15640.7 11603.1 -145 1440 1457 12979 9347.03 10873.7 -146 1450 1456 20464.5 5403.25 8525.3 -147 1460 1455 24380.7 -3503.78 1874.02 -148 1470 1454 21059.8 -2168.5 -756.107 -149 1480 1453 18532.3 1085.61 690.923 -150 1490 1452 11104.2 6298.24 -9398.47 -151 1500 1451 -1660.12 -5745.55 -10437.6 -152 1510 1450 -7873.71 -15861.7 -4357.84 -153 1520 1449 -3235.56 -13407.6 8024.29 -154 1530 1448 -289.24 -14480.7 15165.8 -155 1540 1447 2587.4 -13073.3 7540.01 -156 1550 1446 -10263.3 -11426.2 15391.3 -157 1560 1445 -13429.8 -18191.7 23917 -158 1570 1444 -5858.02 -24258.6 27946.7 -159 1580 1443 4748.27 -19578 24851.2 -160 1590 1442 12082.7 -25908.9 14090.9 -161 1600 1441 9186.46 -41252.2 13595.7 -162 1610 1440 9846.58 -41356.6 7568.55 -163 1620 1439 11947.3 -27248.5 3990.41 -164 1630 1438 13020.9 -22050.8 5946.86 -165 1640 1437 6592.17 -26351.8 -1993.84 -166 1650 1436 -2636.15 -29133 -2195.51 -167 1660 1435 -7765.65 -16390.6 6049.71 -168 1670 1434 -982.425 -11841.4 15329.8 -169 1680 1433 1207.1 -6388.58 26421.1 -170 1690 1432 3910.31 7864.49 23936.2 -171 1700 1431 10933.4 3930.09 13077.9 -172 1710 1430 7142.28 -3022.18 18093.3 -173 1720 1429 4759.53 1972.1 13666.7 -174 1730 1428 -6877.14 9193.16 13174.5 -175 1740 1427 -2962.1 3020.42 16075.2 -176 1750 1426 6478.99 3388.97 23195 -177 1760 1425 12016.1 18631.1 25771 -178 1770 1424 10000.2 16074.6 15737.6 -179 1780 1423 15011.2 6374.23 10282.9 -180 1790 1422 9299.39 -4902.49 14367.7 -181 1800 1421 14766.7 -9827.65 16436.1 -182 1810 1420 15088.5 -9234.34 15586.2 -183 1820 1419 13658.5 -286.366 4032.66 -184 1830 1418 -1812.71 1974.71 -7413.92 -185 1840 1417 -4665.27 -4556.65 -19650.7 -186 1850 1416 -10065.8 -8681.73 -23553.3 -187 1860 1415 -1787.48 -9964.56 -25034.8 -188 1870 1414 13617.5 -15088.9 -25367.5 -189 1880 1413 23901.7 -12491.7 -31207.7 -190 1890 1412 19150.2 -8316.19 -28589.3 -191 1900 1411 14201 -8322.22 -20928.6 -192 1910 1410 21995.8 6321.09 -20429.5 -193 1920 1409 28140.5 17085.7 -25270.6 -194 1930 1408 30498.4 24241.2 -21883.4 -195 1940 1407 27173.4 34315.8 -15811.2 -196 1950 1406 31749.7 36591.8 -18354.1 -197 1960 1405 16123.8 21225.5 -18763.3 -198 1970 1404 9957.47 3257.17 -16692.5 -199 1980 1403 8345.76 10426.3 -12185.1 -200 1990 1402 8741.18 9165.04 -8497.75 -18000 200 -1 0 1801 381717 369735 400801 -2 10 1800 221995 210762 253193 -3 20 1799 120747 107215 150095 -4 30 1798 87266.7 68336.4 112596 -5 40 1797 74690.9 52300.7 87569 -6 50 1796 50512.2 38924.2 72066.2 -7 60 1795 34518 25569.1 52824.4 -8 70 1794 18219.6 26742.7 37507 -9 80 1793 20224.4 16272.6 23734.9 -10 90 1792 9399.93 4927.68 12606.3 -11 100 1791 482.481 1187.68 7977.48 -12 110 1790 2750.4 -3141.59 -2490.86 -13 120 1789 -3471.61 -13613.4 -8984.93 -14 130 1788 204.865 -5790.33 -8244.37 -15 140 1787 -780.871 -678.836 -7882.56 -16 150 1786 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410 1760 -7283.66 -3848.66 5450.69 -43 420 1759 285.384 6228.01 16268.1 -44 430 1758 4152.54 11356 16516.4 -45 440 1757 14996.6 5860.53 2884.48 -46 450 1756 10726 11058.5 -5864.2 -47 460 1755 19430.3 25059.4 -1215.32 -48 470 1754 22460.9 26735.8 -417.975 -49 480 1753 20871.9 26272.5 -405.43 -50 490 1752 18966.3 28699.9 -3901.44 -51 500 1751 16980.9 26739.9 1357.15 -52 510 1750 18118.6 23251.7 5491.14 -53 520 1749 20756.3 28636.6 133.528 -54 530 1748 14638.4 34658.8 3105.25 -55 540 1747 8601.04 33337.8 14598.3 -56 550 1746 3245.72 19014.3 19416.8 -57 560 1745 -10393.7 19223.5 11928.7 -58 570 1744 -3763.58 18816.9 1928.69 -59 580 1743 -10111.8 14173.2 7316.54 -60 590 1742 -10041.1 8490.98 5445.75 -61 600 1741 -11083.3 -3693.01 7591.42 -62 610 1740 -6992.92 -4414.67 24839.2 -63 620 1739 -2743.06 -3813.58 36109.4 -64 630 1738 2577.72 -1133.13 38220.5 -65 640 1737 3748.5 -1447.57 28372.5 -66 650 1736 12362.7 -4458.15 23361 -67 660 1735 3609.25 -4406.02 26259.3 -68 670 1734 2282.92 -2053.14 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8004.86 -146 1450 1656 7932.8 8163.6 2798.5 -147 1460 1655 11081.1 -740.197 -2897.45 -148 1470 1654 10608.5 -506.806 -6639.43 -149 1480 1653 8388.48 2058.67 -4450.63 -150 1490 1652 4141.33 8951.62 -10517.3 -151 1500 1651 -6449.29 63.7622 -11787 -152 1510 1650 -8250.54 -13379.4 -8301.19 -153 1520 1649 -4190.1 -9916.23 2722.16 -154 1530 1648 -2184.12 -10641.1 7916.47 -155 1540 1647 2114.03 -10786.3 1225.84 -156 1550 1646 -7484.13 -9777.71 9196.65 -157 1560 1645 -9920.16 -14113.6 13055.8 -158 1570 1644 -3810.82 -19429.2 15072.9 -159 1580 1643 5573.42 -17141 16958.8 -160 1590 1642 13815.6 -20952.6 10605.6 -161 1600 1641 12168.4 -35232.7 9789.79 -162 1610 1640 10386.5 -34762.7 709.876 -163 1620 1639 12123.5 -24908.5 814.636 -164 1630 1638 14797.4 -19830.2 4494.66 -165 1640 1637 11405.4 -23664.5 59.0336 -166 1650 1636 1419.26 -31041.1 1151.27 -167 1660 1635 -2921.83 -17737.9 6890.18 -168 1670 1634 995.921 -13337.2 14812.9 -169 1680 1633 -828.821 -11424.3 23836.6 -170 1690 1632 -860.308 197.946 21670.2 -171 1700 1631 3498.85 -694.052 14410.1 -172 1710 1630 -2388.52 -2662.85 18439.8 -173 1720 1629 -2519.79 -366.791 11894.9 -174 1730 1628 -12152.5 4839.47 7613.31 -175 1740 1627 -5665 1940.28 6152.03 -176 1750 1626 2497.27 1710.43 10771.1 -177 1760 1625 8839.33 16041.9 14585.2 -178 1770 1624 9170.47 15942.8 7330.07 -179 1780 1623 14314.7 5802.17 2965.21 -180 1790 1622 9158.73 -3407.2 1160.2 -181 1800 1621 13809 -6809.76 871.282 -182 1810 1620 12941.3 -7457.75 1731.25 -183 1820 1619 10575.9 -1771.17 -8230.22 -184 1830 1618 -3964.07 -141.397 -17802 -185 1840 1617 -8142.48 -1784.77 -24837.4 -186 1850 1616 -11861.6 -3821.38 -28164 -187 1860 1615 -2151.13 -8686.32 -27675.7 -188 1870 1614 11711 -11385 -30624 -189 1880 1613 17715.8 -7427.92 -37707.9 -190 1890 1612 16598.1 -4332.23 -31662.4 -191 1900 1611 10742.1 -4436.51 -23248.5 -192 1910 1610 13809.3 9050.78 -21457.3 -193 1920 1609 18288.9 21565 -24267 -194 1930 1608 18477 31172.9 -20777.2 -195 1940 1607 15370.5 38355.3 -14633.1 -196 1950 1606 21627.4 39549.2 -16885 -197 1960 1605 5929.8 23596.4 -17155 -198 1970 1604 1573.55 3058.52 -14735.8 -199 1980 1603 -492.871 11399.4 -10664.4 -200 1990 1602 1241.86 10350.7 -7760.57 -20000 200 -1 0 2001 387728 370715 415482 -2 10 2000 227863 212635 264818 -3 20 1999 123475 110876 154752 -4 30 1998 85270.6 73190.2 112617 -5 40 1997 71339.9 57234.9 88647.5 -6 50 1996 50156.1 40563.1 74030.1 -7 60 1995 33318.9 26163.9 55731 -8 70 1994 13224.7 28292.6 41458.3 -9 80 1993 10014.4 19803.6 26358.9 -10 90 1992 -3658.59 8460.66 12015.8 -11 100 1991 -14643 5667.01 5333.68 -12 110 1990 -9274.79 -1118.26 -6012.01 -13 120 1989 -10214.5 -13869.2 -9249.24 -14 130 1988 -6180.61 -9448.36 -5520.31 -15 140 1987 -6998.81 -5465.92 -4323.66 -16 150 1986 -9193.47 -12843.4 -9441.17 -17 160 1985 -3015.68 -16948.8 -8914.35 -18 170 1984 3726.02 -19111.3 -12743.1 -19 180 1983 610.936 -13283.6 -16541.4 -20 190 1982 247.739 -7366.17 -11018.7 -21 200 1981 867.325 -1912.46 -4951.53 -22 210 1980 5967.6 268.917 -2367.77 -23 220 1979 3416.57 -1548.64 3197.11 -24 230 1978 11233.3 -11758 -902.344 -25 240 1977 2253.62 -12386.3 -2486.83 -26 250 1976 -8513.4 1.95923 -6844.77 -27 260 1975 -13304.4 -1015.29 -2848.58 -28 270 1974 -6457.57 3621.42 8167.71 -29 280 1973 -5413.11 8141.83 24715.6 -30 290 1972 -3245.91 4733.72 28701.4 -31 300 1971 -1869.45 -14175.5 21718.4 -32 310 1970 -2646.45 -18411.4 15493.7 -33 320 1969 -2278.22 -12727.2 25014.5 -34 330 1968 -4965.48 -15543.5 33571.3 -35 340 1967 -3567.92 -17731.8 41680.7 -36 350 1966 -464.137 -12717.4 38654.3 -37 360 1965 -7689.11 -9776.08 28070.5 -38 370 1964 -14356.4 -13834.2 16252.5 -39 380 1963 -7368.2 -21521.7 5752.32 -40 390 1962 -16603.4 -13476.9 1643.63 -41 400 1961 -15823.6 -9150.29 -1088.67 -42 410 1960 -11341.2 222.675 3060.17 -43 420 1959 -5332.24 8845.2 9688.7 -44 430 1958 -3231.44 13362.5 6325.84 -45 440 1957 5481.08 6362.05 -7240.35 -46 450 1956 5054.21 12429.6 -17385.5 -47 460 1955 15493.8 26937.6 -12550.5 -48 470 1954 20319.4 27574.5 -13892.2 -49 480 1953 16310.8 27001.8 -11245.8 -50 490 1952 14431.7 29339.2 -12297.4 -51 500 1951 15337.9 30201.6 -3831.89 -52 510 1950 19471.9 26591.8 1746.41 -53 520 1949 29397.7 29407.8 -4067.19 -54 530 1948 25043.8 36255.3 -2214.97 -55 540 1947 18248.6 32700.3 13775.3 -56 550 1946 10217.4 19224.4 24346.2 -57 560 1945 -5971.24 18840.1 18432 -58 570 1944 -361.893 21125.3 7726.82 -59 580 1943 -4595.07 17455.3 11218.3 -60 590 1942 -4386.5 7945.58 9942.02 -61 600 1941 -8389.58 -5257.11 11380.3 -62 610 1940 -8160.44 -4156.82 29254.4 -63 620 1939 -8242.37 -4383.85 43721.8 -64 630 1938 -5907.59 -1892.23 44653.5 -65 640 1937 -3104.25 -2843.69 32443.1 -66 650 1936 2897.95 -7296 24327.1 -67 660 1935 -4868.4 -6774.48 26728.2 -68 670 1934 -6173.36 -3577.25 20521.6 -69 680 1933 -2962.77 -7854.18 18864.9 -70 690 1932 -6604.67 -10806.3 19361.4 -71 700 1931 295.436 -8600.1 15127 -72 710 1930 5490.98 4445.26 14324.2 -73 720 1929 3833.38 9967.26 8642.43 -74 730 1928 5767.56 16783.5 5822.51 -75 740 1927 16696 20025.3 3158.07 -76 750 1926 16301.8 14283.7 9583.63 -77 760 1925 14331.1 16336.1 13037.3 -78 770 1924 7679.26 17436.8 4760.07 -79 780 1923 7078.88 23585.5 4768.25 -80 790 1922 -130.046 13755.5 4048.76 -81 800 1921 -5041.57 9501.26 7456.94 -82 810 1920 -3109.74 8002.27 839.906 -83 820 1919 -1736.52 6147.07 -1552.55 -84 830 1918 4087.24 -33.2042 -276.041 -85 840 1917 -3864.41 5864.89 1525.39 -86 850 1916 -8766.9 13552.1 8198.38 -87 860 1915 -16803.8 10069.1 11638.4 -88 870 1914 -19249 -3738.02 5001.26 -89 880 1913 -16961.9 -2739.02 -1606.1 -90 890 1912 -17452 212.879 9127.86 -91 900 1911 -21234.4 -4309.64 18482.9 -92 910 1910 -13234.3 9079.16 21786.1 -93 920 1909 -9706.88 19591.8 21604.8 -94 930 1908 -9095.11 34684.9 19905.5 -95 940 1907 -9029.53 34331.2 14615 -96 950 1906 -2092.2 20774.7 3094.28 -97 960 1905 5022.03 5616.4 -4636.89 -98 970 1904 9934.96 -3423.47 -3153.03 -99 980 1903 -2697.44 5998.49 -123.494 -100 990 1902 -728.532 14738.8 5931.34 -101 1000 1901 729.387 29390.7 10358.9 -102 1010 1900 3830.87 19437.6 13234.2 -103 1020 1899 12047.8 9513.79 15217.6 -104 1030 1898 10794.3 -544.169 6216.11 -105 1040 1897 10775.6 -10458.5 9106 -106 1050 1896 21665 -3632.04 9445.01 -107 1060 1895 8860.84 -4840.76 12697.7 -108 1070 1894 -6357.23 -14405.1 14351.1 -109 1080 1893 -13931.8 -7958.65 20137.4 -110 1090 1892 -9976.03 -5722.3 22116 -111 1100 1891 11352.3 -5114.14 14270.6 -112 1110 1890 14057 -7407.03 -3743.54 -113 1120 1889 2482.01 -2509.55 -12260.8 -114 1130 1888 -1010.88 6186.44 -9988.91 -115 1140 1887 -4734.69 283.704 -9415.62 -116 1150 1886 -1973.67 -7787.82 -12840.1 -117 1160 1885 -6246.77 1269.09 -8059.37 -118 1170 1884 -4204.68 7874.83 1085.83 -119 1180 1883 -8826.73 12534.4 1278.01 -120 1190 1882 -734.997 15436 544.373 -121 1200 1881 -1859.53 20074.2 -2013.52 -122 1210 1880 -10908.8 25762.1 4009.61 -123 1220 1879 -13306.7 18442.5 8981.33 -124 1230 1878 -4771.66 13572.9 12226.2 -125 1240 1877 -4340.15 9635.04 10780.8 -126 1250 1876 4935.46 9940.25 -5264.96 -127 1260 1875 13382.7 14217.7 -12655.9 -128 1270 1874 4711.53 11856.9 -10398 -129 1280 1873 182.565 13376.6 -15015.6 -130 1290 1872 -8304.56 -2478.76 -12002.8 -131 1300 1871 -13095.4 -9494.91 -10049.3 -132 1310 1870 -18335.9 -16005.6 -19280 -133 1320 1869 -11472.8 -11013.7 -18420.2 -134 1330 1868 -156.975 692.171 -12101.9 -135 1340 1867 1929.71 13910.2 -4919.39 -136 1350 1866 -7490.13 19942.7 3047.35 -137 1360 1865 -14447.2 17502 8500.37 -138 1370 1864 -18830.4 19309.4 2207.23 -139 1380 1863 -11736.3 16739.5 2499.52 -140 1390 1862 -13301.4 16932.1 7431.41 -141 1400 1861 -16725.9 12057.1 13650.3 -142 1410 1860 -15239.8 20982.4 12491.5 -143 1420 1859 -7541.3 21843.1 11198.1 -144 1430 1858 -640.763 14369.7 8394.96 -145 1440 1857 470.665 14428.7 2253.66 -146 1450 1856 7022.23 15136.6 -5331.46 -147 1460 1855 9934.27 6953.15 -10402.9 -148 1470 1854 11864.4 5699.12 -10973.3 -149 1480 1853 12523.8 4500.09 -6692.6 -150 1490 1852 13683.4 12776.9 -6509.53 -151 1500 1851 4077.46 5048.54 -5783.01 -152 1510 1850 1637.36 -5428.64 -4271.9 -153 1520 1849 349.98 -4311.42 298.508 -154 1530 1848 -632.891 -5462.53 3531.63 -155 1540 1847 4263.16 -7005.37 -847.904 -156 1550 1846 -3118.4 -7472.36 10612.4 -157 1560 1845 -5384.6 -14652.1 20543.4 -158 1570 1844 -1188.61 -20619.9 25102.4 -159 1580 1843 1265.77 -20311.1 26588.9 -160 1590 1842 6110.61 -23490 17415.8 -161 1600 1841 2432.55 -37644.5 11047.1 -162 1610 1840 1629.7 -37287.7 1662.87 -163 1620 1839 4391.29 -29677.9 986.808 -164 1630 1838 9878.37 -22914.8 6840.42 -165 1640 1837 7990.97 -23572.3 5656.78 -166 1650 1836 -970.314 -29919.8 2125.56 -167 1660 1835 -5266.12 -18198.4 2155.52 -168 1670 1834 -2528.83 -14271 8677.22 -169 1680 1833 -2531.19 -13527 16579 -170 1690 1832 1156 -2257 14535.9 -171 1700 1831 6627.99 -5966.6 9040.17 -172 1710 1830 1716.59 -4319.87 16540.2 -173 1720 1829 2052.37 -981.638 9853.71 -174 1730 1828 -7553.73 4073.11 6128.71 -175 1740 1827 -2583.88 3369.44 5000.42 -176 1750 1826 5718 3356.77 12317.4 -177 1760 1825 11432 18468.7 20233.8 -178 1770 1824 12709.2 20103.4 18466 -179 1780 1823 17068.7 9647.13 14692.4 -180 1790 1822 12517.9 1726.77 11676.1 -181 1800 1821 17515 -4213.63 8411.48 -182 1810 1820 13564.4 -5850.29 7427.44 -183 1820 1819 7866.12 -2103.28 -1794.32 -184 1830 1818 -9283.6 -3290.01 -14745.4 -185 1840 1817 -12842.2 -4428.96 -28390.8 -186 1850 1816 -15742.9 -5483.43 -30617.4 -187 1860 1815 -6587.72 -9646.94 -31001.5 -188 1870 1814 6781.75 -11096.8 -32446.7 -189 1880 1813 11476.3 -7021.28 -41775.8 -190 1890 1812 8326.96 -1189.18 -35968.2 -191 1900 1811 1216.57 -2998.92 -22859.3 -192 1910 1810 4481.01 9161.5 -15870.2 -193 1920 1809 11610.6 23917.7 -15301.4 -194 1930 1808 13488.4 32508.9 -13599.8 -195 1940 1807 13951 38862.9 -13613.8 -196 1950 1806 20267.3 39690.6 -15352.8 -197 1960 1805 10825.8 26975.1 -15372.4 -198 1970 1804 6955.33 9912.06 -14244.2 -199 1980 1803 2770.3 15855.4 -9894.36 -200 1990 1802 3201.87 14732.1 -7235.75 -22000 200 -1 0 2201 389145 375585 414093 -2 10 2200 229307 218168 262654 -3 20 2199 122407 117029 152669 -4 30 2198 85143.6 79930.5 110561 -5 40 2197 70429.8 62465.2 83140.4 -6 50 2196 50098.8 43459.2 65489.8 -7 60 2195 32783.4 28072.5 48006.9 -8 70 2194 16497.3 26848.6 37474.1 -9 80 2193 14095 18557.8 25902.7 -10 90 2192 285.498 6623.66 14734.7 -11 100 2191 -9832.45 3973.61 8423.62 -12 110 2190 -6246.75 -3353.97 -1196.79 -13 120 2189 -6520.39 -13874.5 -7554.36 -14 130 2188 -1756.73 -8856.1 -7222.47 -15 140 2187 -3845.81 -5486.31 -9579.26 -16 150 2186 -7185.3 -14129 -16431.1 -17 160 2185 58.596 -17005.1 -14094.3 -18 170 2184 9023.42 -18854.1 -16088.7 -19 180 2183 7853.39 -15335.5 -19787.2 -20 190 2182 10225.1 -9249 -11096.1 -21 200 2181 9566.35 -2636.29 -6277.1 -22 210 2180 12523.4 -222.604 -5792.43 -23 220 2179 10427.3 -798.964 -510.011 -24 230 2178 16985.3 -9347.51 -3603.5 -25 240 2177 8464.08 -9292.8 -8329.1 -26 250 2176 -50.6535 2192.35 -15066.8 -27 260 2175 -4400.34 -348.796 -8878.27 -28 270 2174 -1472.43 2645.63 2371.17 -29 280 2173 -1344.02 7065.37 18378.6 -30 290 2172 1509.55 3595.97 21720.3 -31 300 2171 2590.75 -12750.1 16584 -32 310 2170 1601.26 -17275.5 13689.9 -33 320 2169 3154.55 -12858.9 23673 -34 330 2168 214.823 -14507.5 32397.7 -35 340 2167 -5261.96 -13508.4 41614.3 -36 350 2166 -4992.93 -12186.5 40568.4 -37 360 2165 -11103.7 -9680.01 32318.8 -38 370 2164 -16059 -12666 20972.9 -39 380 2163 -6283.86 -20021.1 8696.35 -40 390 2162 -13522.2 -13810.6 5747.47 -41 400 2161 -15230.9 -8204.84 3149.11 -42 410 2160 -13954.1 -730.987 7648.17 -43 420 2159 -7799.74 7838.31 16683.1 -44 430 2158 -2155.13 11320.3 15562.6 -45 440 2157 6412.76 5371.16 2013.99 -46 450 2156 8430.58 8785.19 -7118.86 -47 460 2155 18232.7 22941.6 -5024.19 -48 470 2154 22713.7 24442.7 -11963.8 -49 480 2153 18822.1 22397.2 -11834.7 -50 490 2152 17016.5 23223.1 -12752.4 -51 500 2151 18336.3 26936.1 -5402.97 -52 510 2150 21962.5 23409.8 -1072.89 -53 520 2149 33434.8 25877.4 -5440.9 -54 530 2148 28055.7 32822.7 -4904.05 -55 540 2147 18556.9 28538.8 9789.23 -56 550 2146 10421.8 15927.6 22497.5 -57 560 2145 -3430.83 18891.7 16572.7 -58 570 2144 4009.32 20376.4 4415.98 -59 580 2143 -1810.71 13992 7300.44 -60 590 2142 -5966.91 3680.57 4908.5 -61 600 2141 -14235.4 -10282.8 2724.7 -62 610 2140 -14003.6 -9885.37 17213.3 -63 620 2139 -8399.45 -8191.15 33762.5 -64 630 2138 -5967.64 -3561.42 38299.2 -65 640 2137 -4402.21 -3108.97 27870.2 -66 650 2136 3670.13 -6739.7 24783.2 -67 660 2135 -1394.97 -4414.26 27155 -68 670 2134 -2745.5 1529.98 20484.9 -69 680 2133 -964.562 -4244.12 15911.3 -70 690 2132 -4723.9 -8826.41 12582.4 -71 700 2131 1318.47 -6729.22 8115.52 -72 710 2130 8140.36 4885.65 10067.7 -73 720 2129 5393.23 10107.2 7797.18 -74 730 2128 7203.46 15131.8 6664.72 -75 740 2127 21215.9 19381.3 7671.26 -76 750 2126 24247.4 15496.4 14284.2 -77 760 2125 22877.7 16438.1 18657 -78 770 2124 14270.4 17326.8 11803.7 -79 780 2123 13711.4 22586.9 10858.5 -80 790 2122 3345.02 13850.3 7585.19 -81 800 2121 -5794.59 12631.8 6569.2 -82 810 2120 -4076.84 10068.5 -3544.56 -83 820 2119 -1369.92 5235.3 -5377.27 -84 830 2118 5234.17 -3384.4 -3083.42 -85 840 2117 1666.3 2965.07 -475.576 -86 850 2116 -1588.19 9953.52 8613.73 -87 860 2115 -10737 5130.13 10688.8 -88 870 2114 -15633.2 -7495.02 5216.45 -89 880 2113 -15019.8 -7470.82 414.141 -90 890 2112 -16717 -4521.14 8982.55 -91 900 2111 -19060 -5838.93 14476.7 -92 910 2110 -11121.7 5128.6 14561.7 -93 920 2109 -8432.44 13974.4 14374.5 -94 930 2108 -9610.57 27661.2 15262.5 -95 940 2107 -10399.6 29113.2 11661.8 -96 950 2106 -1961.05 16309.9 2838.02 -97 960 2105 5283.03 1915.43 -5229.96 -98 970 2104 10827.6 -3703.03 -4920.01 -99 980 2103 -1271.07 5411.94 456.35 -100 990 2102 -275.312 15176.8 7783.24 -101 1000 2101 3421.36 29318.6 9860.88 -102 1010 2100 8364.68 23812.1 13104 -103 1020 2099 16018.8 14409.6 14198.4 -104 1030 2098 15410.9 7629.35 2188.25 -105 1040 2097 17621.7 -1207.7 4655.81 -106 1050 2096 27974.2 3333.57 6474.16 -107 1060 2095 14471.1 798.203 15063.1 -108 1070 2094 1119.53 -8972.98 21775.6 -109 1080 2093 -5618.5 -4475.83 29858.8 -110 1090 2092 1055.78 1079.99 29892.4 -111 1100 2091 19512.8 635.153 21021.8 -112 1110 2090 18606.8 -5266.7 5771.13 -113 1120 2089 3953.85 -2812.32 -4079.63 -114 1130 2088 -4056.75 5266.37 -4087.78 -115 1140 2087 -7086.33 297.479 -4779.17 -116 1150 2086 -4939.7 -5623.81 -7313.31 -117 1160 2085 -9132.89 -1044.27 -5435.18 -118 1170 2084 -7959.86 2869.79 2905.08 -119 1180 2083 -13206.1 7722.58 4041.29 -120 1190 2082 -4178.5 11866.2 2537.02 -121 1200 2081 -3811.38 17419.6 -871.061 -122 1210 2080 -10395.1 23373.2 6682.83 -123 1220 2079 -13048.5 18623.2 13601 -124 1230 2078 -935.248 16495.3 15823.4 -125 1240 2077 3085.42 14141.2 13008.9 -126 1250 2076 10900.2 12600.6 -4074.58 -127 1260 2075 18758.5 14913.6 -13585.2 -128 1270 2074 12407 12990.5 -12364.7 -129 1280 2073 10544.7 15115.2 -17789.7 -130 1290 2072 4172.81 -2587.08 -13152.8 -131 1300 2071 -1422.77 -8147.23 -9620.61 -132 1310 2070 -8325.72 -13415.2 -19067.1 -133 1320 2069 -4941.53 -11015.1 -19079 -134 1330 2068 4684.78 -4242.42 -13830.6 -135 1340 2067 6930.77 10078.5 -7445.31 -136 1350 2066 -3222.38 19013.6 -2754.53 -137 1360 2065 -13097 15297.2 -1674.43 -138 1370 2064 -18343.8 18189.4 -8067.36 -139 1380 2063 -13943.7 19952.8 -5793.55 -140 1390 2062 -17790.7 21775.9 1521.82 -141 1400 2061 -18199.1 15941 8188.62 -142 1410 2060 -15045.5 25208.6 8249.12 -143 1420 2059 -4058.69 27920.5 9856.12 -144 1430 2058 2667.86 22036.7 11118.4 -145 1440 2057 -1023.19 20970 5326.25 -146 1450 2056 2651.12 18788.2 -3381.76 -147 1460 2055 6549.45 7376.72 -10503.4 -148 1470 2054 11564.5 6868.45 -11514.5 -149 1480 2053 13475.9 5329.45 -9493.85 -150 1490 2052 16591.7 13966.3 -9423.21 -151 1500 2051 9338.25 6637.16 -5467.82 -152 1510 2050 8477.33 -5849.76 92.8732 -153 1520 2049 8641.38 -4815.26 5543.59 -154 1530 2048 7112.05 -5627.44 9180.1 -155 1540 2047 14054.8 -8593.46 4313.02 -156 1550 2046 7754.32 -11005.6 10325 -157 1560 2045 4935.36 -18772.8 18255 -158 1570 2044 6559.08 -25592.1 20394.8 -159 1580 2043 4015.37 -26030.3 20847.9 -160 1590 2042 9949.5 -28505.6 11930.4 -161 1600 2041 5016.37 -38719.4 6921.01 -162 1610 2040 -751.461 -39032 1113.15 -163 1620 2039 1718.47 -29807.5 98.6111 -164 1630 2038 5934.61 -23613.4 8187.69 -165 1640 2037 4924.2 -24550.2 10182.6 -166 1650 2036 -4184.02 -29918.5 7901.83 -167 1660 2035 -6275.15 -16887.6 8143.14 -168 1670 2034 -2889.62 -16147.3 13964.2 -169 1680 2033 -2107.17 -13731.2 18005.4 -170 1690 2032 -1209.86 -2927.23 11329.3 -171 1700 2031 2883.52 -3099.7 5556.72 -172 1710 2030 648.554 -170.992 14029 -173 1720 2029 2795.68 5791.17 10242.8 -174 1730 2028 -2025.81 11609.4 9176.25 -175 1740 2027 5506.55 11872.6 9362.67 -176 1750 2026 13439.1 10188.1 14113.1 -177 1760 2025 19819.2 23049.7 17180 -178 1770 2024 16756.2 27092.3 13982.9 -179 1780 2023 19753 19055.7 9150.78 -180 1790 2022 19659 9876.11 4493.72 -181 1800 2021 24002.5 1725.87 1226.1 -182 1810 2020 19702.8 -353.073 1595.51 -183 1820 2019 12727.9 1128.99 -6090.34 -184 1830 2018 -2661.07 -2821.27 -17676.4 -185 1840 2017 -6521.78 -5631.87 -27139.8 -186 1850 2016 -7411.05 -8322.01 -26978.4 -187 1860 2015 1181.39 -14766.5 -28944.8 -188 1870 2014 15156.1 -15987.9 -29098.4 -189 1880 2013 16142.2 -12597.7 -35591.5 -190 1890 2012 9585.79 -9315.05 -28512.8 -191 1900 2011 1362.18 -12683.7 -17765.3 -192 1910 2010 -1204.11 250.488 -13682.2 -193 1920 2009 4259.77 12556 -14002.1 -194 1930 2008 4896.21 21350.5 -10866.9 -195 1940 2007 7952.71 30340.9 -10480.1 -196 1950 2006 19194.8 33566.2 -12045.5 -197 1960 2005 9601.01 21667.7 -13805.6 -198 1970 2004 5178.53 5799.99 -11930.8 -199 1980 2003 1676.71 10587.1 -9920.06 -200 1990 2002 2661.23 8354.53 -9626.24 -24000 200 -1 0 2401 385476 361707 410661 -2 10 2400 225982 207243 259671 -3 20 2399 117304 109990 152849 -4 30 2398 78682.8 75060.3 113151 -5 40 2397 64951.7 58224.8 87248.1 -6 50 2396 48946.9 41418 66749.9 -7 60 2395 32852.6 26829.9 46823.3 -8 70 2394 17489.2 24863.2 39140.3 -9 80 2393 12937.5 16649.6 26148.5 -10 90 2392 -1555.73 5734.98 14635.3 -11 100 2391 -11464.9 5183.87 4599.62 -12 110 2390 -3707.13 -604.804 -3781.1 -13 120 2389 -102.903 -10842.9 -10074 -14 130 2388 4225.69 -5855.11 -13182.7 -15 140 2387 -78.7928 -3659.75 -13200.3 -16 150 2386 -3782.27 -10920.2 -18652.8 -17 160 2385 2373.61 -14402 -16214.1 -18 170 2384 10243.7 -16228.9 -20487.8 -19 180 2383 8780.63 -13910.5 -22083.1 -20 190 2382 8995.97 -9457.38 -14021.1 -21 200 2381 7102.61 -4503.44 -9398.63 -22 210 2380 10494.8 -1720.44 -7772.94 -23 220 2379 10527.6 -1837.2 26.6595 -24 230 2378 18666.1 -8109.32 -159.947 -25 240 2377 8824.44 -5998.07 -6711.49 -26 250 2376 -3216.39 4198.67 -14101.5 -27 260 2375 -6265.24 3570.63 -10345.8 -28 270 2374 -1312.56 5257.33 -49.7969 -29 280 2373 2134.43 9037.48 14333.3 -30 290 2372 2880.21 7002.98 16188.4 -31 300 2371 1230.23 -8820.71 13295.8 -32 310 2370 -1875.62 -13870.4 9805.71 -33 320 2369 -4303.05 -11951.7 18776.7 -34 330 2368 -6139.41 -15367.1 24493.3 -35 340 2367 -6109.54 -14061.5 32305 -36 350 2366 -4750.41 -11436 32080.3 -37 360 2365 -11632.9 -10171.7 24754.9 -38 370 2364 -17660.6 -12770.2 15745.7 -39 380 2363 -9968.13 -19368.5 5503.69 -40 390 2362 -14403.3 -12199.3 6530.79 -41 400 2361 -13387.4 -6359.74 4507.88 -42 410 2360 -12858 -977.518 9121.15 -43 420 2359 -9840.57 6239.14 19146.2 -44 430 2358 -6326.73 10159.9 18587.5 -45 440 2357 584.382 3377.2 7434.96 -46 450 2356 4666.18 7059.65 -2990.6 -47 460 2355 16957 19411.4 409.377 -48 470 2354 19405.3 19666.8 -5610.84 -49 480 2353 12547.3 18916.2 -7974.31 -50 490 2352 13181.3 19129.7 -11185.3 -51 500 2351 18709.1 22330.7 -4234.41 -52 510 2350 24560.6 20312 -319.944 -53 520 2349 35093.9 24410.6 -6323.42 -54 530 2348 26513.8 31448 -5421.58 -55 540 2347 17438 26116.1 7717.09 -56 550 2346 9249.48 15133.4 17900 -57 560 2345 -1510.31 19368.8 12302.1 -58 570 2344 10209.7 19601.4 -209.993 -59 580 2343 6026.83 14860.8 1946.52 -60 590 2342 -2014.35 6749.42 -824.537 -61 600 2341 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12614.8 -88 870 2314 -10306.3 -4141.89 8066.27 -89 880 2313 -13826.8 -5503.85 3258.67 -90 890 2312 -16366.9 -4126.82 8782.92 -91 900 2311 -19422.9 -6422.47 16243 -92 910 2310 -9915.57 5180.08 15894.3 -93 920 2309 -6630.8 13076.3 15913.9 -94 930 2308 -8048.59 25926.1 16585.2 -95 940 2307 -10145.5 27214.6 14226.6 -96 950 2306 -2552.54 16162.7 6841.25 -97 960 2305 5452.19 3921.38 -1996.39 -98 970 2304 10375.3 -1270.94 -1311.38 -99 980 2303 1310.18 7592.23 689.429 -100 990 2302 2903.69 16462.9 6148.9 -101 1000 2301 4517.81 27845.3 4694.89 -102 1010 2300 6857.11 21820.6 6089.45 -103 1020 2299 12185.9 12968.3 7048.57 -104 1030 2298 13240.6 4818.54 -4469.88 -105 1040 2297 17017.6 -3567.93 -2329.24 -106 1050 2296 24109.4 -412.335 -789.351 -107 1060 2295 11281.2 -2022.29 9287.42 -108 1070 2294 1755.46 -10265.3 14562.2 -109 1080 2293 -1793.71 -4222.84 22545.4 -110 1090 2292 3133.62 3885.59 23666.5 -111 1100 2291 16401 3147.42 15765.3 -112 1110 2290 14764.3 -2890.21 1923.37 -113 1120 2289 582.048 -841.231 -8681.2 -114 1130 2288 -5522.25 4600.06 -7118.55 -115 1140 2287 -3385.25 -305.782 -5882.18 -116 1150 2286 1770.95 -4507.77 -5784.97 -117 1160 2285 -5161.8 -1377.26 -3775.57 -118 1170 2284 -7902.17 714.463 6504.37 -119 1180 2283 -15387 5379.46 10863.6 -120 1190 2282 -5513 9863.92 6753.41 -121 1200 2281 -436.714 15698.9 2246.89 -122 1210 2280 -4856.84 21035.3 9856.98 -123 1220 2279 -8084.18 18124.4 13733.7 -124 1230 2278 -343.295 15169.1 11776.4 -125 1240 2277 946.633 12980.5 8177.14 -126 1250 2276 8365.49 13737 -6284.47 -127 1260 2275 19435.4 15925.4 -13658.5 -128 1270 2274 16731.9 13046.7 -12224.5 -129 1280 2273 14639.5 14443.4 -17966.8 -130 1290 2272 4972.44 -2139.61 -11763.6 -131 1300 2271 -2840.46 -8998.04 -7399.23 -132 1310 2270 -7692.63 -15441.9 -17072.7 -133 1320 2269 -2815.09 -13627.8 -15747.1 -134 1330 2268 6645.93 -6789.72 -10631.7 -135 1340 2267 9708.69 8868.6 -5769.19 -136 1350 2266 1135.61 18311.2 -2184.39 -137 1360 2265 -9715.37 14700.9 -86.6807 -138 1370 2264 -15511.6 15554.8 -5196.7 -139 1380 2263 -8378.74 16691.5 -2985.92 -140 1390 2262 -10316.8 19686.2 5210.95 -141 1400 2261 -10912.7 14722.6 10665.2 -142 1410 2260 -7418.36 23687.3 9616.65 -143 1420 2259 622.32 25416.5 9349.46 -144 1430 2258 7135.41 18304.5 9693.68 -145 1440 2257 -137.965 16847.9 3986.99 -146 1450 2256 1041.66 14666.7 -5631.93 -147 1460 2255 4863.24 4704.57 -12863.9 -148 1470 2254 9576.26 3627.79 -12541.7 -149 1480 2253 12407.9 2142.79 -10088.5 -150 1490 2252 15157.9 13145.1 -12033.7 -151 1500 2251 7396.73 9844.61 -9176 -152 1510 2250 4248.99 -698.926 -3655.33 -153 1520 2249 4690.86 234.021 -76.524 -154 1530 2248 4747.86 -2568.35 3377.75 -155 1540 2247 14452.3 -6584.73 -100.895 -156 1550 2246 10833.8 -7566.97 5761.13 -157 1560 2245 6534.27 -16297.5 12400.5 -158 1570 2244 7756.64 -24567.3 14591.9 -159 1580 2243 5931.65 -26529.5 15344.4 -160 1590 2242 9314.23 -28156.7 9216.67 -161 1600 2241 5282.92 -37619.3 5722.53 -162 1610 2240 1028.62 -38754 1858.24 -163 1620 2239 3026.66 -30046.2 3180.25 -164 1630 2238 6157.9 -24131 8850.1 -165 1640 2237 2936.49 -25634.9 9361.65 -166 1650 2236 -4072.45 -28573.2 7605.71 -167 1660 2235 -4725.95 -17019.7 8562.13 -168 1670 2234 -2476.17 -16276.7 13223.3 -169 1680 2233 -3890.78 -10550.7 17121.2 -170 1690 2232 -2619.25 -253.157 12247 -171 1700 2231 471.218 -2714.36 8174.94 -172 1710 2230 -2256.81 110.521 16590 -173 1720 2229 754.007 4712.66 11301.5 -174 1730 2228 -5138.98 10631.5 8612.2 -175 1740 2227 2511.86 11565.2 6602.94 -176 1750 2226 5903.5 12683.7 11768.9 -177 1760 2225 10795.7 25311.8 15224.9 -178 1770 2224 11755.7 25188.1 10609 -179 1780 2223 18509.3 17964.6 6422.18 -180 1790 2222 21513.3 10392.4 3332.6 -181 1800 2221 25330.9 3655.01 232.871 -182 1810 2220 22240.3 2733.93 427.616 -183 1820 2219 16838.3 3026.79 -4770.63 -184 1830 2218 3307.73 -1335.35 -12231.9 -185 1840 2217 76.301 -5825.48 -20373 -186 1850 2216 -1594.05 -9446.68 -20889.8 -187 1860 2215 4720.4 -14004.4 -23279.5 -188 1870 2214 14637.4 -16493.5 -23416 -189 1880 2213 13545.5 -13921.1 -32442.1 -190 1890 2212 7167.91 -10004.8 -27006.9 -191 1900 2211 1201.91 -13527.6 -14045.3 -192 1910 2210 2455.27 -2453.43 -10611.6 -193 1920 2209 10164.9 9563.24 -10725.4 -194 1930 2208 11731.9 18161.3 -9264.4 -195 1940 2207 12430.7 28456.6 -7329.09 -196 1950 2206 22154.3 31848 -11392.8 -197 1960 2205 11452.6 19207.8 -18086.8 -198 1970 2204 6190.98 4858.25 -16127.7 -199 1980 2203 4710.2 9392.99 -13431.8 -200 1990 2202 5214.97 6263.04 -15389.1 -26000 200 -1 0 2601 392538 358973 412448 -2 10 2600 232396 204674 258628 -3 20 2599 122982 109384 148773 -4 30 2598 82158.1 75244.2 107920 -5 40 2597 65382.9 59399.4 81495.5 -6 50 2596 49656.8 42887.5 62730.6 -7 60 2595 32475.4 28200.8 47673.7 -8 70 2594 16522.4 25789.3 42506.4 -9 80 2593 11683.4 18047.2 28711.8 -10 90 2592 -1075.04 7841.77 15652.6 -11 100 2591 -8783.75 6412.25 7594.71 -12 110 2590 -3442.61 -343.302 805.06 -13 120 2589 -3079.1 -12175.4 -3613.27 -14 130 2588 1213.4 -9028.2 -6646.82 -15 140 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-95 940 2507 -8052.83 24940.5 6800.53 -96 950 2506 -586.29 14594.6 1355.83 -97 960 2505 9178.56 4962.72 -6795.34 -98 970 2504 11476.2 1660 -3949.24 -99 980 2503 2045.03 8293.82 1358.09 -100 990 2502 3333.49 17165.3 5987.43 -101 1000 2501 3326.33 26501.9 6175.75 -102 1010 2500 3660.31 22457.2 6838.15 -103 1020 2499 8992.41 13034.9 8080.28 -104 1030 2498 13574.5 4027.55 -2856.13 -105 1040 2497 20210.4 -4293.4 -1100.71 -106 1050 2496 27426.6 -1442.86 4.66431 -107 1060 2495 15926.4 373.922 5272.73 -108 1070 2494 7749.63 -8072.28 9583.45 -109 1080 2493 4086.33 -2353.91 19317.8 -110 1090 2492 8021.59 4573.69 20788.6 -111 1100 2491 17369.6 3923.06 13953.8 -112 1110 2490 14913.6 -2209.4 2388.18 -113 1120 2489 4091.67 592.338 -6117.54 -114 1130 2488 480.964 6111.9 -6388 -115 1140 2487 4990.32 1563.65 -4599.48 -116 1150 2486 8142.71 -4121.01 -3952.57 -117 1160 2485 -1025.24 -2112 -2873.84 -118 1170 2484 -4159.84 -76.0756 6538.97 -119 1180 2483 -12641.1 5135.55 13743.4 -120 1190 2482 -4390.93 9411.19 11326.6 -121 1200 2481 504.086 15658.5 7690.48 -122 1210 2480 -4191.61 17342.8 12630.9 -123 1220 2479 -5222.74 12226.8 15551.4 -124 1230 2478 1175.61 9509.68 13698.5 -125 1240 2477 1913.83 7512.28 11091.2 -126 1250 2476 8868.11 8286.16 -1937.75 -127 1260 2475 18170.9 10587.4 -9242.32 -128 1270 2474 15327.6 7186.12 -6955.05 -129 1280 2473 13359.8 9481.82 -13582.8 -130 1290 2472 3327.95 -3868.33 -10441.9 -131 1300 2471 -4392.92 -9386.15 -5010.54 -132 1310 2470 -7084.95 -16301.5 -15851.5 -133 1320 2469 -646.911 -16019.5 -14025.2 -134 1330 2468 8032.6 -10075.9 -8610.6 -135 1340 2467 9585.17 5406.39 -3007.73 -136 1350 2466 1732.81 15270.9 871.474 -137 1360 2465 -8433.26 11180.6 3150.8 -138 1370 2464 -13882.2 13310.9 -2777.24 -139 1380 2463 -7404.02 17711.4 -3582.41 -140 1390 2462 -7743.15 20709.3 4452.64 -141 1400 2461 -8388.3 14342.1 12541.1 -142 1410 2460 -5885.92 23170.7 11899.7 -143 1420 2459 3804.2 26953.7 12264.5 -144 1430 2458 11555.1 21497 11724.2 -145 1440 2457 4724.65 19858.9 4752.73 -146 1450 2456 5339.25 17077.9 -7591.07 -147 1460 2455 8422.38 4883.06 -14122.8 -148 1470 2454 9830.56 3697.59 -13923.6 -149 1480 2453 12591.5 1146.16 -10628.8 -150 1490 2452 15043.8 12388.2 -10539.7 -151 1500 2451 6586.22 8363.01 -7714.51 -152 1510 2450 3806.89 -2062.85 -4391.53 -153 1520 2449 4488.14 -1556.47 1300.22 -154 1530 2448 6930.68 -4567.84 5237.28 -155 1540 2447 17558.5 -7147.07 1540.39 -156 1550 2446 14739.5 -7454.12 6513.16 -157 1560 2445 9873.76 -16638.9 13083 -158 1570 2444 9282.37 -23248.7 13071 -159 1580 2443 8503.33 -27090.7 11514.9 -160 1590 2442 12850.1 -30349.6 4014.4 -161 1600 2441 8303.26 -38096.8 260.061 -162 1610 2440 1137.14 -38682.3 -3884.98 -163 1620 2439 -1218.46 -31117 -1969.68 -164 1630 2438 3659.81 -25248.5 3704.9 -165 1640 2437 1800.78 -26765.8 4732.56 -166 1650 2436 -5564.86 -27482.8 4044.86 -167 1660 2435 -2838.21 -15510.7 7467.95 -168 1670 2434 -231.235 -14533.4 11602.9 -169 1680 2433 1020.58 -9734.42 16944.8 -170 1690 2432 1940.45 -2601.54 14941.6 -171 1700 2431 2697.55 -3714.1 9999.51 -172 1710 2430 1603.94 -15.6341 13688.2 -173 1720 2429 6593.33 5921.47 8664.53 -174 1730 2428 2483.94 11237.9 5511.88 -175 1740 2427 9713.35 12143.4 4717.56 -176 1750 2426 8750.55 12610.5 11608.5 -177 1760 2425 9432.64 23734.4 17187.7 -178 1770 2424 10653.2 22865.2 13309.4 -179 1780 2423 15483 16649.3 9565.26 -180 1790 2422 16661.5 8058.46 5306.57 -181 1800 2421 19685.1 1474.75 2105.62 -182 1810 2420 15639.6 382.645 3198.62 -183 1820 2419 13365 132.355 547.043 -184 1830 2418 1400.82 -3820.65 -5872.07 -185 1840 2417 -1100.91 -7110.62 -13938.4 -186 1850 2416 239.802 -8624.88 -15398.5 -187 1860 2415 5494.56 -11973.2 -17742.2 -188 1870 2414 14505.6 -15647.1 -17330.8 -189 1880 2413 11072.2 -15458.8 -25493.7 -190 1890 2412 5688.91 -11490.7 -23412.1 -191 1900 2411 924.375 -15382 -12744.1 -192 1910 2410 1122.79 -4562.76 -8600.37 -193 1920 2409 9241.55 6387.27 -9972.01 -194 1930 2408 10394.9 13897.8 -8682.46 -195 1940 2407 12610.5 26063.8 -2355.73 -196 1950 2406 21050.1 30729.4 -5318.43 -197 1960 2405 9131.92 20908.6 -13401 -198 1970 2404 3467.71 8242.3 -13489.8 -199 1980 2403 3366.07 12128 -9141.11 -200 1990 2402 6830.63 7744.54 -10579 -28000 200 -1 0 2801 393406 358409 406165 -2 10 2800 233459 203977 252400 -3 20 2799 123156 108531 142795 -4 30 2798 82674.7 73339.3 103182 -5 40 2797 67210.2 58181.4 81385.7 -6 50 2796 50282.4 40203.7 65255.7 -7 60 2795 32357.6 26282.7 49435.2 -8 70 2794 16044.8 25902.8 42145.5 -9 80 2793 11709.7 18079 28436.6 -10 90 2792 308.088 8367.83 16248 -11 100 2791 -7464.47 6266.61 9011.12 -12 110 2790 -2313.72 334.119 -0.599007 -13 120 2789 279.342 -10954.6 -5887.69 -14 130 2788 6021.82 -6344.72 -7888.68 -15 140 2787 5046.53 -5537.56 -3525.22 -16 150 2786 -545.034 -11611.9 -8876.94 -17 160 2785 5552.09 -14151.4 -9235.47 -18 170 2784 15598 -15206.6 -15061.9 -19 180 2783 18050.4 -15003.9 -16784.5 -20 190 2782 18052.3 -12141.6 -8961.4 -21 200 2781 14230.9 -6992.81 -3792.68 -22 210 2780 16534.9 -5847.86 -3944.73 -23 220 2779 13940.7 -4337.7 2364.76 -24 230 2778 16457.1 -9124.15 -1836.36 -25 240 2777 6055.63 -5391.12 -8011.77 -26 250 2776 -4078.57 602.316 -12489.9 -27 260 2775 -6027.09 -1167.31 -10221.4 -28 270 2774 -4518.49 3633.75 -2091.44 -29 280 2773 -1444.23 9716 13837 -30 290 2772 724.239 11354.1 14284.7 -31 300 2771 -789.586 -3698.69 9006.09 -32 310 2770 -6340.11 -7856.54 7153.22 -33 320 2769 -12728.9 -7226.63 17982.2 -34 330 2768 -16504.2 -13084.8 22231.5 -35 340 2767 -13668.1 -12996 26863.5 -36 350 2766 -8746.09 -13066.1 26423.9 -37 360 2765 -12802.3 -10798.9 20151.7 -38 370 2764 -18258 -12715.8 10612.3 -39 380 2763 -10568.1 -18878 3406.78 -40 390 2762 -8530.89 -14009.9 2252.1 -41 400 2761 -7827.06 -9127.97 586.681 -42 410 2760 -9553.7 -1417.64 6056.52 -43 420 2759 -11323.7 6946.47 16988.2 -44 430 2758 -9834.71 9540.02 13660.1 -45 440 2757 -411.339 4257.38 4585.32 -46 450 2756 -587.284 8978.92 -3482.29 -47 460 2755 6420.93 19074.7 -3017.5 -48 470 2754 7822.45 18333 -10677.6 -49 480 2753 5661.1 16594.7 -13082.2 -50 490 2752 8405.37 14472.4 -13952.2 -51 500 2751 13682.4 14981.1 -4882.02 -52 510 2750 18741.6 14832 -1773.1 -53 520 2749 29981.7 20122.7 -6657.95 -54 530 2748 22914.8 27852.5 -7477.8 -55 540 2747 15808 23288 3294.64 -56 550 2746 9436.96 14578.7 12842.6 -57 560 2745 -2434.01 18919.4 9285.66 -58 570 2744 10173.2 19074 511.192 -59 580 2743 8917.43 16226.8 4202.54 -60 590 2742 2233.12 9570.44 -506.166 -61 600 2741 -8818.28 -517.041 -3270.22 -62 610 2740 -12032.7 -4097.54 7382.41 -63 620 2739 -6547.95 -5492.61 19938.4 -64 630 2738 -1326.55 -4732.82 25963.5 -65 640 2737 2060.89 -4863.09 21047.9 -66 650 2736 9115.11 -8243.15 22154.2 -67 660 2735 1570.1 -5788.09 25310.3 -68 670 2734 -449.169 1541.41 20591.2 -69 680 2733 3972.12 -1738.74 17048.6 -70 690 2732 5141.15 -7915.56 16054.2 -71 700 2731 10180.4 -8664.25 11675.5 -72 710 2730 8526.91 1194.92 13320.3 -73 720 2729 2399.99 2536.55 14708 -74 730 2728 3198.66 4937.7 15235 -75 740 2727 13790.3 11730.3 11058.1 -76 750 2726 16897.6 9673.26 12133.4 -77 760 2725 16860.7 9742.29 14907.2 -78 770 2724 8701.73 13667.4 9524.07 -79 780 2723 10053 17475.9 10016.8 -80 790 2722 1593.33 11634.2 6205.12 -81 800 2721 -1501.13 8882.56 3695.11 -82 810 2720 -446.585 2680.22 -7562.02 -83 820 2719 897.343 -528.818 -8493.52 -84 830 2718 9605.62 -2922.08 -432.125 -85 840 2717 7625.12 7898.62 -98.1 -86 850 2716 6765.05 13551.6 6654.71 -87 860 2715 1567.52 7920.42 7575.14 -88 870 2714 -2896.82 -2253.9 2141.91 -89 880 2713 -6963.03 -470.418 -2893.24 -90 890 2712 -11178.2 1756.73 2567.36 -91 900 2711 -13483.7 -2472.14 9907.93 -92 910 2710 -6543.47 5266.06 9717.04 -93 920 2709 -7034.5 10463.1 11325.7 -94 930 2708 -8602.4 21700.9 12348 -95 940 2707 -8081.16 22770.3 9566.3 -96 950 2706 -2503.71 13936.1 5675.56 -97 960 2705 4066.99 3659.23 -2248.47 -98 970 2704 5868.61 1476.88 -926.516 -99 980 2703 -305.707 7837.89 2346.7 -100 990 2702 1945.34 14478 3552.13 -101 1000 2701 1090.08 21212.1 5443.97 -102 1010 2700 3680.68 18253.1 8111.82 -103 1020 2699 9570.32 8167.49 10282.9 -104 1030 2698 12943.9 -1670.02 -1808.7 -105 1040 2697 21567.2 -7726.46 -2046.92 -106 1050 2696 29498.7 -4038.05 641.748 -107 1060 2695 20392.4 -1980.57 6665.91 -108 1070 2694 11517.4 -10336.3 9890.38 -109 1080 2693 8726.24 -4369.56 19440.1 -110 1090 2692 13420.6 1083.88 21126.4 -111 1100 2691 20140.4 -575.326 13684.2 -112 1110 2690 16072 -5333.15 1940.34 -113 1120 2689 6475 -709.417 -6147.66 -114 1130 2688 3573.67 4161.46 -8368.95 -115 1140 2687 7949.68 -1656.57 -7449.84 -116 1150 2686 10078.3 -5396 -6591.58 -117 1160 2685 2182.54 -4447.14 -4286.14 -118 1170 2684 -331.491 -1851.37 4255.21 -119 1180 2683 -8670.02 3490.73 9955.44 -120 1190 2682 -1938.68 9307.98 6865.42 -121 1200 2681 2161.94 14373.7 2153.36 -122 1210 2680 -4015.42 16398.8 4679.19 -123 1220 2679 -5038.36 11358.9 10797.8 -124 1230 2678 2593.37 9747.79 10531.1 -125 1240 2677 6107.49 7145.86 8551.51 -126 1250 2676 12092.4 5517.79 -2156.32 -127 1260 2675 23331.7 9405.13 -8132.85 -128 1270 2674 22653.5 4422.92 -7028.92 -129 1280 2673 20627.2 5530.01 -13840.2 -130 1290 2672 10688.4 -6790.45 -10239.1 -131 1300 2671 3864.69 -8876.95 -3930.1 -132 1310 2670 -285.627 -14131.7 -13801.3 -133 1320 2669 2997.06 -15345.1 -13436.5 -134 1330 2668 10286.1 -9801.23 -8130.87 -135 1340 2667 11165 4257.4 -1247.06 -136 1350 2666 2370.29 14140 -448.862 -137 1360 2665 -10372.4 11602.7 -918.838 -138 1370 2664 -19657 12959 -6099.49 -139 1380 2663 -13584.2 15907.2 -5175.48 -140 1390 2662 -14182.7 19328.3 1414.8 -141 1400 2661 -14103.5 13623.6 9350.88 -142 1410 2660 -11778 21529.9 9230.76 -143 1420 2659 1192.74 24938.1 8420.51 -144 1430 2658 11840.4 19306.6 9248.39 -145 1440 2657 6354.76 17764.4 5683.75 -146 1450 2656 7718 13883.2 -4872.41 -147 1460 2655 10430.4 2496.7 -12121.7 -148 1470 2654 12423.4 2389.49 -12923.1 -149 1480 2653 15352.9 -920.227 -10803.5 -150 1490 2652 16442 7809.68 -14856.2 -151 1500 2651 6948.43 3727.57 -10287.9 -152 1510 2650 134.689 -5791.83 -7671.1 -153 1520 2649 1686.1 -5506.07 -173.838 -154 1530 2648 4886.37 -7550.91 4452.61 -155 1540 2647 12919.9 -9093.61 815.715 -156 1550 2646 8101.5 -8850.32 2481.61 -157 1560 2645 4640.13 -19250.8 5875.32 -158 1570 2644 3390.52 -24687.4 3986.31 -159 1580 2643 1658.77 -28861.2 5792.16 -160 1590 2642 5156.88 -31054.2 217.622 -161 1600 2641 368.433 -37239.4 -1234.84 -162 1610 2640 -5941.36 -38198.5 -5935.71 -163 1620 2639 -6163.96 -30148.1 -3470.06 -164 1630 2638 1660.16 -24149.8 2378.92 -165 1640 2637 1005.59 -24704.8 2416.35 -166 1650 2636 -5637.24 -25596.7 2752.67 -167 1660 2635 -2364.24 -14476.4 7453.73 -168 1670 2634 821.893 -14592.4 11655 -169 1680 2633 3117.82 -9360.48 16216.6 -170 1690 2632 4552.43 -5322.48 13598.4 -171 1700 2631 5308.85 -7907.16 10699.4 -172 1710 2630 3443.32 -3530.94 13482.9 -173 1720 2629 6656.62 5955.03 9381.58 -174 1730 2628 719.99 10965.4 5482.04 -175 1740 2627 5987.09 10898.9 5412.33 -176 1750 2626 3873.03 12682 10704.1 -177 1760 2625 855.536 25813.2 13448 -178 1770 2624 1228.82 25117.7 8578.99 -179 1780 2623 8285.99 17718.6 6000.78 -180 1790 2622 10593.3 8760.02 4208.73 -181 1800 2621 11514 1014.46 2154.43 -182 1810 2620 8798.56 832.426 695.837 -183 1820 2619 9030.36 502.911 -3734.34 -184 1830 2618 842.522 -1949.16 -8929.21 -185 1840 2617 1415.26 -5980.17 -13433.9 -186 1850 2616 880.171 -7575.04 -10981 -187 1860 2615 6317.02 -9886.45 -13147.5 -188 1870 2614 16740.8 -14090.8 -15765.3 -189 1880 2613 14023.6 -13478.9 -23793.2 -190 1890 2612 6707.84 -10989 -20581.9 -191 1900 2611 -687.833 -13058.8 -9877.05 -192 1910 2610 214.447 -1365.53 -6560.73 -193 1920 2609 9965.05 7731.14 -8127.13 -194 1930 2608 10775.2 12423.2 -8799.24 -195 1940 2607 11946 23666.1 -2819.04 -196 1950 2606 17672.2 27550.3 -2640.91 -197 1960 2605 8326.71 18079.2 -9082.08 -198 1970 2604 6485.15 5375.57 -8765.92 -199 1980 2603 6379.96 11603 -5250.88 -200 1990 2602 7564.38 8039.43 -6497.82 -30000 200 -1 0 3001 390140 364149 403669 -2 10 3000 229017 207101 248380 -3 20 2999 119042 112516 137914 -4 30 2998 80116.2 75149.6 95842.3 -5 40 2997 65642.3 56727.3 74108.7 -6 50 2996 46404.6 36247.2 57670.8 -7 60 2995 27558.2 20911.9 41079.3 -8 70 2994 12790.8 20408.9 34312.5 -9 80 2993 10561.3 12524.4 21064.5 -10 90 2992 1260.87 3510.21 10823.4 -11 100 2991 -5985.97 2592.81 5791.56 -12 110 2990 -1302.73 -2863.77 -659.507 -13 120 2989 382.697 -12611.7 -4273.3 -14 130 2988 6471.13 -7943.84 -4992.47 -15 140 2987 5194.57 -5859.65 -1870.72 -16 150 2986 -1328.92 -12195.7 -9806.93 -17 160 2985 4510.17 -12968.3 -9276.51 -18 170 2984 18381.1 -14279.3 -13242.1 -19 180 2983 21198.3 -14607.2 -12596.4 -20 190 2982 20416.2 -13000.9 -7314.47 -21 200 2981 15038.7 -5986.13 -4881.09 -22 210 2980 18021.1 -3768.52 -4694.58 -23 220 2979 16841.6 -2932.55 2648.94 -24 230 2978 18309.8 -9425.45 -1510.26 -25 240 2977 5290.76 -7963.98 -7970.63 -26 250 2976 -5398.2 -1027.37 -14063.2 -27 260 2975 -7999.43 -5058.17 -11577.6 -28 270 2974 -7993.65 -49.4259 -4349.09 -29 280 2973 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17657.8 424.551 -56 550 2946 8776.41 10220.9 9437.57 -57 560 2945 -3572.56 15368.1 6158.1 -58 570 2944 7600.24 16096.1 -450.478 -59 580 2943 8064.79 14815.5 4086.93 -60 590 2942 2852.44 9391.78 1611.88 -61 600 2941 -8150.62 -51.8346 -1230.48 -62 610 2940 -9927.47 -3336.95 6324.87 -63 620 2939 -5890.63 -3617.28 16019.2 -64 630 2938 -2037.29 -3946.97 22338.3 -65 640 2937 -855.125 -5538.65 18755.5 -66 650 2936 5862.99 -6690.75 19750.1 -67 660 2935 -2153 -6806.62 22199.6 -68 670 2934 -3868.27 1451.9 16211.5 -69 680 2933 1528.58 272.072 14376.9 -70 690 2932 3287.19 -5783.78 14732.6 -71 700 2931 7824.04 -3732.42 12833 -72 710 2930 5632.53 4364.65 16048.8 -73 720 2929 81.4824 5512.88 15358.8 -74 730 2928 1199.38 5032.61 15163 -75 740 2927 11400.7 9686.61 9016.35 -76 750 2926 17636.3 6807.86 10553.2 -77 760 2925 18903.3 6147.33 12207 -78 770 2924 8856.88 9259.5 8155.44 -79 780 2923 8329.33 15688.6 9287.64 -80 790 2922 567.705 11959 4531.72 -81 800 2921 552.044 8585.31 1251.46 -82 810 2920 1644.21 6003.91 -7272.7 -83 820 2919 350.707 3826.27 -6526.91 -84 830 2918 5994.47 2217.23 1163.34 -85 840 2917 6696.52 12615.7 3003.42 -86 850 2916 5504.99 18509 9071.18 -87 860 2915 702.398 12344.4 7078.16 -88 870 2914 -4119.75 1248.59 1397.79 -89 880 2913 -6284.09 2590.83 -4442.02 -90 890 2912 -9626.49 1644.47 932.33 -91 900 2911 -12127.1 -1982.98 7584.51 -92 910 2910 -6772.56 3288.13 6200.92 -93 920 2909 -6368.75 7545.88 9789.6 -94 930 2908 -6936.2 16392.6 12049.3 -95 940 2907 -8142.65 14636.4 10646.4 -96 950 2906 -4812.07 7229.14 8376.49 -97 960 2905 2292.37 -1890.12 -210.42 -98 970 2904 5092.1 -2494.7 -1657.26 -99 980 2903 1355.47 4754.87 -858.862 -100 990 2902 2925.56 11421.7 1869.33 -101 1000 2901 1213.58 17984.6 5400.18 -102 1010 2900 4023.33 15016.3 7098.47 -103 1020 2899 10213.7 6711.25 8233.74 -104 1030 2898 12537.3 -698.935 -2423.03 -105 1040 2897 19167.7 -6315.04 -1663.34 -106 1050 2896 26533.4 -3369.19 326.322 -107 1060 2895 18375.9 -794.355 6014.57 -108 1070 2894 8772.09 -7822.77 9235.37 -109 1080 2893 3801.46 -1388.2 20089.1 -110 1090 2892 10452.2 1198.84 19976.5 -111 1100 2891 18184.2 416.09 12060.7 -112 1110 2890 15287.7 -3967.71 -127.809 -113 1120 2889 5906.55 -491.321 -6306.78 -114 1130 2888 1688.89 4482.03 -6312.84 -115 1140 2887 5268.25 -1584.1 -4935.41 -116 1150 2886 7570.79 -4761.33 -4838.57 -117 1160 2885 1504.17 -3899.09 -2544.49 -118 1170 2884 1367.19 -1935.06 5542.58 -119 1180 2883 -7092.69 3255.54 13361 -120 1190 2882 -1041.07 7078.04 11125.9 -121 1200 2881 2837.28 10156.9 5884.57 -122 1210 2880 -2741.81 12053.3 6328.88 -123 1220 2879 -5179.01 8112.59 10721 -124 1230 2878 2238.69 5884.56 9735.3 -125 1240 2877 4580.17 2281.96 8838.92 -126 1250 2876 9493.31 2655.78 -620.387 -127 1260 2875 19056.7 7932.46 -5141.43 -128 1270 2874 17508.3 4846.26 -6573.5 -129 1280 2873 16324.5 8361.93 -10767.8 -130 1290 2872 8477.45 -4628.72 -6242.42 -131 1300 2871 2645.91 -6136.17 529.253 -132 1310 2870 -3445.96 -11235.2 -10636.5 -133 1320 2869 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9641.57 1153.7 -9754.09 -184 1830 2818 591.58 -1496.89 -12399.8 -185 1840 2817 -1479.2 -5896.57 -16765.1 -186 1850 2816 -3758.82 -6248.93 -12485.8 -187 1860 2815 1108.47 -10361.2 -14413.4 -188 1870 2814 9981.64 -14694.4 -13976.8 -189 1880 2813 8699.89 -16900.3 -20077 -190 1890 2812 1026.17 -11360.5 -17485.5 -191 1900 2811 -5773.19 -12252.7 -8747.98 -192 1910 2810 -2248.44 -2036.66 -5463.76 -193 1920 2809 9820.31 7227.34 -5866.06 -194 1930 2808 8688.9 14340.9 -6527.7 -195 1940 2807 11760 23484.3 -3255.32 -196 1950 2806 20704.2 26762.9 -4985.55 -197 1960 2805 13264.2 19396.7 -10727.6 -198 1970 2804 9856.57 6868.24 -9688.28 -199 1980 2803 9451.06 10551 -7284.86 -200 1990 2802 10964.8 5829.97 -8069.62 -32000 200 -1 0 3201 385889 367731 403756 -2 10 3200 226060 209867 248506 -3 20 3199 115902 113667 137748 -4 30 3198 77124.2 73514.6 96845.7 -5 40 3197 64196 54632.8 77262.4 -6 50 3196 45529.2 35902.8 62300.8 -7 60 3195 25348.1 22035.6 45646.5 -8 70 3194 9356.11 21172.9 36793.4 -9 80 3193 8092.3 15142.2 22594.7 -10 90 3192 -813.259 6775.73 12399.2 -11 100 3191 -8083.62 6594.28 8098.2 -12 110 3190 -4262.17 255.259 3019.07 -13 120 3189 -1874.83 -10075.8 119.877 -14 130 3188 6607.95 -6808.07 -1352.92 -15 140 3187 5495.88 -3654.74 1446.7 -16 150 3186 -944.512 -10184.4 -7129.26 -17 160 3185 2918.07 -11083.3 -6413.98 -18 170 3184 16905.5 -12687.1 -9252.08 -19 180 3183 19646.1 -14522.4 -8774.37 -20 190 3182 18251.1 -11780.9 -3660.27 -21 200 3181 11326.7 -3820.23 -460.852 -22 210 3180 13187.9 -1671.35 361.478 -23 220 3179 11541.3 -2294.28 5734.45 -24 230 3178 13786.4 -11462.4 1659.81 -25 240 3177 2804.49 -9500.63 -3939.47 -26 250 3176 -5686.33 -1191.86 -10557.8 -27 260 3175 -6907.01 -2663.11 -8514.7 -28 270 3174 -6375.09 3481.3 -1051.74 -29 280 3173 -3608.7 11531.2 13134.4 -30 290 3172 -2690.45 11230.1 15710.9 -31 300 3171 -1139.22 -982.583 13249.1 -32 310 3170 -2891.03 -8176.05 13862.3 -33 320 3169 -7952.78 -7460.98 21783.3 -34 330 3168 -12143.1 -14262.6 25350.8 -35 340 3167 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880 3113 -6185.45 2167.14 -1410.61 -90 890 3112 -8545.48 2857.97 4395.89 -91 900 3111 -11721.3 -2038.5 11249.7 -92 910 3110 -7890.42 2271.29 8558.54 -93 920 3109 -7246.52 5484.51 11502.8 -94 930 3108 -8097.65 13377.3 12147 -95 940 3107 -8875.36 13997.4 11409.7 -96 950 3106 -6966.29 7098.6 10740.8 -97 960 3105 -586.224 -1084.07 3085.02 -98 970 3104 1643.28 -694.847 2227.69 -99 980 3103 -2008.84 8927.13 1415.22 -100 990 3102 107.621 13884.8 3387.9 -101 1000 3101 -1382.27 18154.9 7070.37 -102 1010 3100 2451.07 14896.3 8466.18 -103 1020 3099 9271.1 7465.37 6720.82 -104 1030 3098 12232.1 -581.439 -3447.77 -105 1040 3097 18270.9 -7001.39 -1243.89 -106 1050 3096 26327.7 -4489.49 996.75 -107 1060 3095 19157.2 -2022.77 5113.12 -108 1070 3094 9438.02 -8683.78 8552.09 -109 1080 3093 4775.17 -2314.75 20657.8 -110 1090 3092 11541.5 1649.8 21635.9 -111 1100 3091 17898 -913.908 13818.1 -112 1110 3090 15498.1 -3174.86 1780.09 -113 1120 3089 7702.78 -40.6467 -3462.05 -114 1130 3088 2723.59 6354.47 -3135.55 -115 1140 3087 6489.97 104.15 -2952.45 -116 1150 3086 9379.98 -1754.35 -3814.29 -117 1160 3085 4319.61 -628.644 -2006.89 -118 1170 3084 2255.12 359.066 5949.52 -119 1180 3083 -5880.44 3857.83 12770 -120 1190 3082 1799.67 6811.47 9623.98 -121 1200 3081 6863.25 6452.38 5166.17 -122 1210 3080 948.845 8342.92 7564.9 -123 1220 3079 -2280.17 6921.13 10136.2 -124 1230 3078 2841.5 8203.38 7511.66 -125 1240 3077 4282.01 5391.55 6389.87 -126 1250 3076 7256.53 6253.4 -1383.9 -127 1260 3075 13977.8 10865.4 -4855.25 -128 1270 3074 14367.9 7918.75 -6121.31 -129 1280 3073 12269.6 10091.4 -8167.21 -130 1290 3072 5494.51 -2815.61 -2995.11 -131 1300 3071 722.917 -3256.46 3525.29 -132 1310 3070 -3770.89 -6745.41 -8139.52 -133 1320 3069 -890.523 -7623.05 -9280.51 -134 1330 3068 4287.6 -1327.7 -6029.87 -135 1340 3067 4453.43 9590.32 2477.24 -136 1350 3066 -1726.09 15779.4 3023.99 -137 1360 3065 -11340.4 7838.85 540.674 -138 1370 3064 -14327.3 7660.07 -5387.32 -139 1380 3063 -8811.17 10658.8 -5782.84 -140 1390 3062 -10663.2 15362 -482.99 -141 1400 3061 -9174.78 9962.12 7552.59 -142 1410 3060 -9412.31 15658.5 8441.62 -143 1420 3059 1121.15 16136.9 8444.24 -144 1430 3058 7680.35 12319.1 9502.59 -145 1440 3057 2015.52 12138.1 6124.66 -146 1450 3056 2958.53 8966.4 -4694.9 -147 1460 3055 5784.25 -1687.26 -9896.39 -148 1470 3054 6883.57 -2087 -12030 -149 1480 3053 7795.14 -3129.5 -9995.08 -150 1490 3052 8394.28 7484.21 -12938.7 -151 1500 3051 2344.58 3462.22 -7033.67 -152 1510 3050 -1694.08 -2661.49 -2999.79 -153 1520 3049 -1273.91 116.071 6908.25 -154 1530 3048 1640.86 -156.862 11908.8 -155 1540 3047 10723.7 -2383.33 8743.48 -156 1550 3046 6979.98 -3258.63 6769.39 -157 1560 3045 3184.98 -17215.4 7187.72 -158 1570 3044 2913.05 -23913.4 5792.95 -159 1580 3043 1164.19 -28158.7 7192.48 -160 1590 3042 4273.15 -28432.9 1181.55 -161 1600 3041 1914.29 -30298.7 113.456 -162 1610 3040 -5177.59 -30963.4 -7318.36 -163 1620 3039 -8012.05 -23670 -7201.48 -164 1630 3038 -2311.33 -19885.5 -1477.5 -165 1640 3037 -4373.65 -24384.1 -861.655 -166 1650 3036 -11388.4 -26378 2560.95 -167 1660 3035 -12676.4 -17903.4 6327.86 -168 1670 3034 -10877.6 -18296.8 9578.48 -169 1680 3033 -5887.02 -9624.47 14368.1 -170 1690 3032 -791.124 -2211.86 10451.9 -171 1700 3031 -1059.28 -3669.32 10299.5 -172 1710 3030 -4275.16 69.7005 13284.9 -173 1720 3029 217.85 7228.31 12165.1 -174 1730 3028 -265.65 9762.86 9049.88 -175 1740 3027 7234.06 4826 9609.92 -176 1750 3026 3363.58 4931.16 10437.2 -177 1760 3025 -951.426 18313.8 8024.34 -178 1770 3024 1099.23 19477.2 1230.29 -179 1780 3023 9428.7 13826.8 -397.015 -180 1790 3022 10071.9 7485.73 -2644.42 -181 1800 3021 10003.3 3018.12 -6823.53 -182 1810 3020 8337.19 4533.03 -9440.81 -183 1820 3019 9519.04 4500.2 -11041.8 -184 1830 3018 504.654 -24.2321 -11009.4 -185 1840 3017 -2944.94 -5533.72 -13475.8 -186 1850 3016 -3608.24 -6541.03 -10083.1 -187 1860 3015 1749.3 -9588.91 -10399.2 -188 1870 3014 9231.7 -13655.6 -10178.5 -189 1880 3013 7826.64 -13543.9 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1700 3231 -1912.6 -2961.55 9513.95 -172 1710 3230 -6599.36 195.262 12172.2 -173 1720 3229 -1122.6 7143.83 8268.01 -174 1730 3228 1416.38 8273.66 4893.42 -175 1740 3227 9068.51 2606.83 5291.32 -176 1750 3226 3866.61 -385.957 7433.31 -177 1760 3225 -2390.3 10419.4 6282.05 -178 1770 3224 923.131 12660.5 -1529.32 -179 1780 3223 9790.76 9721.28 -2963.84 -180 1790 3222 10394.3 6293.34 -2265.57 -181 1800 3221 10225.7 2856.91 -5942.24 -182 1810 3220 9669.28 5069.09 -8043.33 -183 1820 3219 11724.3 6406.79 -9670.14 -184 1830 3218 3820.51 3500.99 -9500.14 -185 1840 3217 -607.243 -2301 -13666.4 -186 1850 3216 -1792.71 -5934.78 -11215.4 -187 1860 3215 2708.33 -12179.4 -9079.13 -188 1870 3214 10455.7 -16434.9 -9003.38 -189 1880 3213 8693.13 -16288.9 -16815.3 -190 1890 3212 847.163 -8922.33 -15477.1 -191 1900 3211 -5814.21 -7449.87 -9153.91 -192 1910 3210 -2332.56 -635.525 -7103.69 -193 1920 3209 7548.26 8758.34 -4966.16 -194 1930 3208 5322.99 14246.7 -1730.52 -195 1940 3207 8572.42 22639.3 1846.22 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3450 -4009.51 -7829.78 -6606.01 -153 1520 3449 -1981.44 -2840.74 2891.15 -154 1530 3448 4286.72 -2792.74 9086.14 -155 1540 3447 13035.7 -4375.94 8151.17 -156 1550 3446 7469.81 -3752.03 8114.34 -157 1560 3445 2721.56 -17965.8 6955.26 -158 1570 3444 4014.88 -23413.6 3985.43 -159 1580 3443 2372.29 -26048.7 4718.72 -160 1590 3442 2816.95 -24757.2 41.323 -161 1600 3441 -2183.42 -24476.1 767.575 -162 1610 3440 -5799.62 -25728.1 -4852.84 -163 1620 3439 -4398.95 -19792 -4917.63 -164 1630 3438 1893.11 -16086.4 -1373.28 -165 1640 3437 -925.974 -22705.8 -1654.48 -166 1650 3436 -9072.47 -25490.6 1376.68 -167 1660 3435 -11213.5 -15120.2 3446.56 -168 1670 3434 -11502 -12710.8 8805.23 -169 1680 3433 -7623.99 -4727.09 13531.5 -170 1690 3432 -3483.15 214.062 10088.5 -171 1700 3431 -2075.59 -1567.44 8813.01 -172 1710 3430 -5549.75 1718.87 10583.5 -173 1720 3429 187.121 7202.45 6305.72 -174 1730 3428 4391.31 5682.45 4655.54 -175 1740 3427 10387.1 2871.81 6159.73 -176 1750 3426 4073.47 1075.31 7554.27 -177 1760 3425 -2851.94 9488.67 5199.55 -178 1770 3424 1766.01 10688 -2900.08 -179 1780 3423 10942.6 9506.07 -2795.86 -180 1790 3422 10704.1 8717.43 -590.612 -181 1800 3421 9959.21 3802.77 -3844.29 -182 1810 3420 9842.95 5234.5 -6043.01 -183 1820 3419 11391.8 7686.72 -7441.83 -184 1830 3418 1425.29 4906.03 -6494.1 -185 1840 3417 -2314.68 -1891.55 -11304.9 -186 1850 3416 -1094.4 -6385.56 -9237.74 -187 1860 3415 3318.23 -11225.5 -6991.57 -188 1870 3414 11396.8 -14894.7 -7864.95 -189 1880 3413 11315.8 -16242.5 -16697 -190 1890 3412 4870.89 -10803.5 -16538.8 -191 1900 3411 -2229.89 -10137.6 -11294.9 -192 1910 3410 -2608.94 -2040.68 -9828.03 -193 1920 3409 6200.97 7734.43 -7804.39 -194 1930 3408 3818.52 13748 -2992.46 -195 1940 3407 8475.73 22571.1 1083.83 -196 1950 3406 16922.4 22815.1 -2912.94 -197 1960 3405 14218.6 13223.3 -7983.75 -198 1970 3404 11331.2 -304.237 -8504.56 -199 1980 3403 10487.9 6004.86 -5114.3 -200 1990 3402 11148 1767.11 -5614.1 -38000 200 -1 0 3801 383858 362032 402897 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3644 2465.92 -21026.1 6352.68 -159 1580 3643 1877.33 -25434.7 6591.55 -160 1590 3642 3447.98 -24382.7 1883.23 -161 1600 3641 -2413.46 -22438.9 3087.65 -162 1610 3640 -5497.37 -23645.6 -444.777 -163 1620 3639 -2384.18 -17560.1 -971.744 -164 1630 3638 3896.29 -13728.5 2492.63 -165 1640 3637 754.668 -20012.7 4154.68 -166 1650 3636 -7580.49 -20959.9 5700 -167 1660 3635 -11722.3 -11234.2 5885.33 -168 1670 3634 -11465.1 -9744.32 10464.1 -169 1680 3633 -6806.82 -2185.37 15088.1 -170 1690 3632 -3061.02 2748.61 12253 -171 1700 3631 -2694.37 369.929 12503.4 -172 1710 3630 -7595.63 3201.51 11689.8 -173 1720 3629 -2206.13 8133.65 5105.75 -174 1730 3628 1212.3 7960.72 2877.98 -175 1740 3627 6422.29 4974.63 3437.1 -176 1750 3626 935.573 2140.08 4316.55 -177 1760 3625 -3707.43 10260.2 2478.89 -178 1770 3624 1007.83 11115.6 -2218.98 -179 1780 3623 10794.1 8689.31 -399.748 -180 1790 3622 9195.39 7339.72 2341.8 -181 1800 3621 7105.65 3285.78 -981.727 -182 1810 3620 9233.74 3548.25 -4159.59 -183 1820 3619 12447.3 4333.67 -5341.48 -184 1830 3618 2623.6 2489.33 -3418.7 -185 1840 3617 -1762.16 -2382.89 -8379.84 -186 1850 3616 -1761.18 -5015.74 -4404.92 -187 1860 3615 3551.87 -8890.04 -2114.84 -188 1870 3614 11052.7 -10983.6 -2911.03 -189 1880 3613 11079.5 -14281.8 -10510.1 -190 1890 3612 4907.05 -9238.82 -10193.3 -191 1900 3611 -114.682 -9652.18 -5741.74 -192 1910 3610 -758.085 -2468.77 -3926.56 -193 1920 3609 6797.58 5280.56 -160.392 -194 1930 3608 3254.71 11499.1 4715.86 -195 1940 3607 7694.28 19614 7884.95 -196 1950 3606 16942.1 21100 3461.06 -197 1960 3605 14604.8 12139 -1952.25 -198 1970 3604 11951.5 -253.715 -4402.93 -199 1980 3603 7766.85 5715.41 -2817.68 -200 1990 3602 7262.8 2454.35 -3854.32 -40000 200 -1 0 4001 388066 362971 398512 -2 10 4000 226248 205178 241218 -3 20 3999 118621 109816 128107 -4 30 3998 79831.6 74325.9 86499.2 -5 40 3997 63819.2 56568.8 67769.8 -6 50 3996 47901.4 35104.2 54490.9 -7 60 3995 29120.9 21090.7 42290.6 -8 70 3994 14197.1 20362.5 35488 -9 80 3993 12421.8 14651 22855.1 -10 90 3992 2218.38 7833.68 13511 -11 100 3991 -5301.01 10177.5 9036.06 -12 110 3990 -3378.57 7351.8 3334.68 -13 120 3989 -2818.06 -2967.9 3202.44 -14 130 3988 4210.13 3426.44 4847.72 -15 140 3987 4492.7 4045.1 6543.63 -16 150 3986 -2404.27 -3991.5 148.547 -17 160 3985 -818.17 -5827.33 667.718 -18 170 3984 10046.4 -5908.93 -3896.25 -19 180 3983 10543.6 -7616.15 -3582.46 -20 190 3982 9132.86 -3121.75 -2370.51 -21 200 3981 3080.82 4814.3 -1042.52 -22 210 3980 4455.22 2734.21 983.323 -23 220 3979 5064.58 -514.844 6215.31 -24 230 3978 8882.63 -5742.39 4854.89 -25 240 3977 1530.61 -5432.19 1820.66 -26 250 3976 -3388.4 -4035.22 -1929.02 -27 260 3975 -4453.57 -5676.36 -3103.91 -28 270 3974 -2242.19 1373.06 438.251 -29 280 3973 540.987 8459.03 14603.9 -30 290 3972 445.006 7619.2 17023.6 -31 300 3971 -1214.83 706.67 16987.2 -32 310 3970 -1951.98 -2145.44 18635.1 -33 320 3969 -5472.37 -146.827 19815.8 -34 330 3968 -7923.32 -6504.63 21597.4 -35 340 3967 -6386.35 -3663.18 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-3869.75 706.727 -89 880 3913 502.958 122.037 -4873.86 -90 890 3912 1480.09 -1335.05 71.1003 -91 900 3911 -3479.11 -9239.29 7355.82 -92 910 3910 -2696.08 -5733.86 4641.42 -93 920 3909 -4844.06 246.252 4409.93 -94 930 3908 -5798.58 11346.7 4083.18 -95 940 3907 -8897.07 14372.7 2449.52 -96 950 3906 -7583.88 7774.13 3716.18 -97 960 3905 -2437.29 -1096.64 3561.55 -98 970 3904 -1470.48 -2453.12 7193.94 -99 980 3903 -3935.1 8551.16 3582.64 -100 990 3902 -3822.41 11467.2 -1441.3 -101 1000 3901 -4162.18 15313.1 2084.11 -102 1010 3900 2884.15 13080 5491.91 -103 1020 3899 7460.53 5225.41 4137.48 -104 1030 3898 8675.42 -2910.54 -5332.19 -105 1040 3897 14720.7 -8877.54 -5684.68 -106 1050 3896 22516.4 -6207.59 -3625.92 -107 1060 3895 18901.5 -4195.3 188.416 -108 1070 3894 12185.6 -10298.3 3454.11 -109 1080 3893 7494.45 -6101.99 12244.7 -110 1090 3892 11059.8 -2865.23 11364.6 -111 1100 3891 13220.5 -5169.62 3415.73 -112 1110 3890 13660.1 -5393.51 -6385.38 -113 1120 3889 10943.2 -1110.34 -8714.1 -114 1130 3888 3585.88 2756.43 -6753.81 -115 1140 3887 4181.93 -1774.9 -5518.58 -116 1150 3886 7055.73 -739.233 -3987.5 -117 1160 3885 5893.17 511.658 -814.467 -118 1170 3884 3417.65 803.503 5849.96 -119 1180 3883 -5038.98 949.066 6319.24 -120 1190 3882 -917.499 2248.87 990.39 -121 1200 3881 4745.29 5065.43 -890.331 -122 1210 3880 1253.52 8445.49 1016.04 -123 1220 3879 -2802.47 3804.08 2032.38 -124 1230 3878 613.02 2550.12 1019.6 -125 1240 3877 2367.1 220.842 1263.06 -126 1250 3876 8326.14 3877.62 -5490.42 -127 1260 3875 17200.9 5243.15 -9494.26 -128 1270 3874 14757.2 4884.84 -10750.6 -129 1280 3873 12309.4 6960.36 -10845.4 -130 1290 3872 1644.78 -4808.33 -5829.05 -131 1300 3871 -2867.2 -6349.06 -887.797 -132 1310 3870 -7005.99 -7274.02 -8865.96 -133 1320 3869 -2532.83 -7923.04 -10129 -134 1330 3868 2306.87 -3722.78 -6123.45 -135 1340 3867 1889.55 6571.91 2131.22 -136 1350 3866 -2747.18 13888.9 3226.96 -137 1360 3865 -8917.51 8472.13 -2.84534 -138 1370 3864 -12331.4 6266.21 -7685.05 -139 1380 3863 -8156.09 7080.33 -7198.36 -140 1390 3862 -10111.2 9953.69 -2158.49 -141 1400 3861 -8123.88 6681.85 4495.22 -142 1410 3860 -4809.77 9686.08 3782.59 -143 1420 3859 3883.2 9601.62 1391.32 -144 1430 3858 9018.69 6016.94 807.226 -145 1440 3857 2851.9 6916.5 -3079.2 -146 1450 3856 453.455 6486.91 -11235.1 -147 1460 3855 -49.7167 -2578.22 -15227.5 -148 1470 3854 160.618 -3263.7 -12807.1 -149 1480 3853 1991.04 -6243.04 -10047.1 -150 1490 3852 5849.18 2339.77 -12344.7 -151 1500 3851 -228.481 -1519.27 -8158.17 -152 1510 3850 -7309.82 -3297.19 -7140.5 -153 1520 3849 -5504.95 970.156 1192.22 -154 1530 3848 966.613 1902.8 8530.5 -155 1540 3847 8219.17 -954.264 11209.3 -156 1550 3846 4192.3 -20.1064 11640.5 -157 1560 3845 1137.32 -12759.1 9370.9 -158 1570 3844 4569.44 -18384.2 5761.98 -159 1580 3843 4233.37 -22634.4 7375.04 -160 1590 3842 3807.7 -21812.6 3638.88 -161 1600 3841 -432.943 -20632.1 3490.98 -162 1610 3840 -3766.56 -22007.2 -1271.35 -163 1620 3839 -1881.67 -16333.6 -1380.23 -164 1630 3838 6525.53 -13455.9 3480.72 -165 1640 3837 3960.59 -18592.8 4050.19 -166 1650 3836 -5075.41 -19195.7 2614.07 -167 1660 3835 -9589.55 -10748.6 3153.94 -168 1670 3834 -10059.7 -9534.67 8322.6 -169 1680 3833 -6225.7 -900.138 13590.4 -170 1690 3832 -3411.55 3909.88 11046.7 -171 1700 3831 -2851.21 2600.15 12098.1 -172 1710 3830 -6924.16 4221.95 11712.2 -173 1720 3829 -2997.46 7476.78 4437.78 -174 1730 3828 269.391 6468.67 1062.94 -175 1740 3827 6410.52 5784.28 1674.12 -176 1750 3826 2260.89 3190.12 2041.18 -177 1760 3825 -1485.83 10264 779.865 -178 1770 3824 3651.53 11649.3 -2576.98 -179 1780 3823 11952.7 10276.9 347.433 -180 1790 3822 7836.82 8197.6 3315.04 -181 1800 3821 6051.67 4320.11 -8.87572 -182 1810 3820 8410.12 6810.54 -3196.42 -183 1820 3819 10085.8 6149.34 -4829.19 -184 1830 3818 1832.43 1915.91 -2573.3 -185 1840 3817 -3140.41 -2561.33 -5886.21 -186 1850 3816 -4091.48 -4990.55 -3087.62 -187 1860 3815 539.358 -9472.4 -2424.02 -188 1870 3814 6172.67 -10318 -2828.3 -189 1880 3813 5680.41 -12976.8 -10310.1 -190 1890 3812 673.629 -8364.17 -9816.35 -191 1900 3811 -5270.52 -8904.17 -5780.5 -192 1910 3810 -5901.56 -27.2461 -3156.34 -193 1920 3809 718.01 7414.23 199.747 -194 1930 3808 -3274.74 12677.3 4878.24 -195 1940 3807 1819.64 20755.2 7388.35 -196 1950 3806 12318.4 22160.9 2439.38 -197 1960 3805 10747.8 12735.1 -2505.6 -198 1970 3804 8746.2 3229.1 -3838.18 -199 1980 3803 4862.7 9732.95 -851.776 -200 1990 3802 5533.39 4977.86 -1751.38 -42000 200 -1 0 4201 386498 362178 397047 -2 10 4200 225917 205649 241427 -3 20 4199 118897 109548 128800 -4 30 4198 79879.2 73029.6 85717.5 -5 40 4197 63332.9 55591.3 65443.7 -6 50 4196 48059.3 35039.5 51864.9 -7 60 4195 29013.1 22445.1 39956.8 -8 70 4194 14080.6 21316.4 34519.1 -9 80 4193 12539.6 13596.7 23200.5 -10 90 4192 2962.01 6610.65 15212.3 -11 100 4191 -2356.6 8874.61 12373 -12 110 4190 113.221 6382.75 7287.67 -13 120 4189 1038.88 -3823.37 5912.1 -14 130 4188 8732.06 1875.11 5572.88 -15 140 4187 9963.4 2335.12 6714.6 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11298.3 -69 680 4133 -9117.2 -1644.21 9887.11 -70 690 4132 -3209.06 -8889.94 10163.7 -71 700 4131 2057.44 -9236.03 10476.4 -72 710 4130 1407.59 -5004.22 11696.4 -73 720 4129 -1242.83 -2983.82 12971.3 -74 730 4128 5541 -4734.69 11776 -75 740 4127 12119 -648.577 658.444 -76 750 4126 15094.8 -2223.71 1542.94 -77 760 4125 14888 -4519.02 3109.5 -78 770 4124 9166.37 1220.08 3114.21 -79 780 4123 10188.6 4343.07 7630.94 -80 790 4122 1855.06 3779.35 1291.18 -81 800 4121 1769.28 1747.76 -3538.94 -82 810 4120 1424.26 -313.897 -9729.32 -83 820 4119 -4469.5 -795.185 -9630.69 -84 830 4118 90.7128 446.799 -7715.48 -85 840 4117 2003.51 6693.55 -6467.39 -86 850 4116 -2089.08 9177.99 -495.97 -87 860 4115 -6544.97 1421.94 3673.93 -88 870 4114 -7083.06 -5171.98 814.294 -89 880 4113 -1033.12 -768.435 -4598.43 -90 890 4112 520.841 -2981.04 -896.473 -91 900 4111 -4725.44 -10291.8 5206.22 -92 910 4110 -3698.05 -6847.01 3486.74 -93 920 4109 -5638.35 -1035.31 3297.76 -94 930 4108 -5285.93 10215.5 3365.94 -95 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4436.86 8430.93 -6568.2 -146 1450 4056 3364.29 8236.84 -12884.1 -147 1460 4055 1684.69 -365.539 -14589.1 -148 1470 4054 669.13 -890.445 -11882.8 -149 1480 4053 616.887 -4050.35 -10043.7 -150 1490 4052 3633.95 3775.4 -11915.6 -151 1500 4051 -2907.4 -478.608 -8053.46 -152 1510 4050 -10497.2 -2656.54 -7211.5 -153 1520 4049 -8844.48 -214.05 -193.824 -154 1530 4048 -4247.16 650.207 5781.31 -155 1540 4047 2851.62 -749.858 7410.25 -156 1550 4046 675.361 164.971 6815.17 -157 1560 4045 -1224.19 -10303 6119.57 -158 1570 4044 4362.74 -15274 4035.44 -159 1580 4043 5489.93 -20170.4 6191 -160 1590 4042 4771.47 -19772.3 3235.45 -161 1600 4041 -609.229 -18084.2 3352.34 -162 1610 4040 -5143.78 -18304.6 -636.544 -163 1620 4039 -3073.64 -13606.2 -386.837 -164 1630 4038 4144.39 -11123.2 3969.01 -165 1640 4037 -187.845 -14836.8 5082.01 -166 1650 4036 -10371.3 -15941.6 4234.62 -167 1660 4035 -15356.1 -9524.48 5765.72 -168 1670 4034 -15917.2 -8405.47 9042.9 -169 1680 4033 -10524.6 1982.53 13178.6 -170 1690 4032 -6396.1 6639.72 9687.5 -171 1700 4031 -5138.19 4267.91 10679.5 -172 1710 4030 -7320.96 5989.71 12102.2 -173 1720 4029 -1063.93 7583.34 5761.02 -174 1730 4028 2710.32 6082.44 2271.34 -175 1740 4027 9022.03 5527.25 1512.61 -176 1750 4026 5456.72 4501.13 1344.64 -177 1760 4025 -414.264 11255.1 1536.67 -178 1770 4024 3896.01 12331.1 -1478.57 -179 1780 4023 10664.7 10948.5 1165.09 -180 1790 4022 5546.5 8259.24 4542.3 -181 1800 4021 3445.17 4365.34 2247.69 -182 1810 4020 4789.38 7335.72 1035.26 -183 1820 4019 6622.95 7402.6 645.131 -184 1830 4018 -1087.42 2797.29 1298.81 -185 1840 4017 -6566.05 -1613.55 -3566.37 -186 1850 4016 -7648.55 -4101.15 -3441.34 -187 1860 4015 -4942.27 -8570.75 -4129.12 -188 1870 4014 530.442 -10153.2 -3632.82 -189 1880 4013 1979.95 -12031.1 -8637.17 -190 1890 4012 -2124.98 -7765.24 -6577.57 -191 1900 4011 -9824.07 -8697.21 -3469.4 -192 1910 4010 -10689.4 -19.4119 -1077.38 -193 1920 4009 -4201.65 7137.64 2166.04 -194 1930 4008 -8053.78 12680.7 5280.66 -195 1940 4007 -2893.34 19829.4 6865.49 -196 1950 4006 7124.38 20846 2555.84 -197 1960 4005 4867.81 11853 -2695.15 -198 1970 4004 2828.33 3869.3 -5218.2 -199 1980 4003 -1342.61 9603.26 -2980.97 -200 1990 4002 -347.428 5377.23 -3157.71 -44000 200 -1 0 4401 388686 363730 396505 -2 10 4400 228395 207041 240953 -3 20 4399 121370 108365 127795 -4 30 4398 81621.1 71176.8 84880.3 -5 40 4397 64318.8 54028 65382.3 -6 50 4396 48545.5 34245.6 52816.6 -7 60 4395 28515.9 22924.9 40530 -8 70 4394 12051.8 21168.8 34081.9 -9 80 4393 10489 14315.6 24211 -10 90 4392 2447.92 9107.26 16010.9 -11 100 4391 -1053.77 10999.8 13258.1 -12 110 4390 1925.54 7450.82 8668.31 -13 120 4389 2860.79 -3855.56 7693.7 -14 130 4388 10500.6 706.642 7099.17 -15 140 4387 13325.1 653.484 8824.52 -16 150 4386 8599.79 -7780.82 3755.07 -17 160 4385 8847.82 -10936.6 4731.14 -18 170 4384 18706.8 -11023.6 -1193.68 -19 180 4383 17491.3 -11872.5 -2605.69 -20 190 4382 14356.9 -6391.55 -2288.51 -21 200 4381 6651.13 1971.63 -1206.55 -22 210 4380 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4276 13341.9 4042.93 -1039.97 -127 1260 4275 22829.8 6212.25 -5135.79 -128 1270 4274 20796.6 6807.37 -7868.49 -129 1280 4273 17852.7 9892.57 -8508.71 -130 1290 4272 7088.36 -639.322 -4692.79 -131 1300 4271 2238.44 -1801.28 -1760.1 -132 1310 4270 -613.586 -1883.23 -9513.5 -133 1320 4269 1305.26 -2826.09 -9648.59 -134 1330 4268 2391.37 -1615.64 -3959.59 -135 1340 4267 1018.9 6786.53 4738.93 -136 1350 4266 -1923.08 14187.4 4788.33 -137 1360 4265 -7305.26 9840.77 831.272 -138 1370 4264 -11110.6 7462.91 -6395.35 -139 1380 4263 -6928.73 7570.67 -3726.63 -140 1390 4262 -7978.77 7890.28 2004.25 -141 1400 4261 -5715.97 3870.77 7366.43 -142 1410 4260 -1851.3 6379.76 4372 -143 1420 4259 5771.16 7179.34 507.416 -144 1430 4258 9284.78 4572.25 -747.689 -145 1440 4257 3954.53 6366.28 -5420.11 -146 1450 4256 4585.66 7303.26 -11622.5 -147 1460 4255 2888.68 679.64 -13004.2 -148 1470 4254 1181.68 416.149 -10348 -149 1480 4253 -702.234 -4884.29 -8657.7 -150 1490 4252 2079 1891.09 -10204.3 -151 1500 4251 -3106.61 -1138.31 -5845.19 -152 1510 4250 -9953.73 -1838.94 -5242.22 -153 1520 4249 -8815.6 166.67 1540.84 -154 1530 4248 -4412.84 683.537 7088.89 -155 1540 4247 1411.28 -220.845 8088.9 -156 1550 4246 951.403 2324.73 6859.66 -157 1560 4245 1425.38 -6362.42 6461.37 -158 1570 4244 6276.92 -10010.2 4938.52 -159 1580 4243 6411.92 -14670.3 5325.1 -160 1590 4242 6256.93 -16277.5 597.071 -161 1600 4241 1547.96 -16347 1002.05 -162 1610 4240 -2644.33 -18034.9 -2181.87 -163 1620 4239 -844.926 -13277.2 371.43 -164 1630 4238 4810.76 -9992.1 5836.5 -165 1640 4237 -313.386 -12056 5967.63 -166 1650 4236 -10462.7 -13808.3 4389.7 -167 1660 4235 -15431.4 -8869.17 5310.07 -168 1670 4234 -14916.3 -8508.81 6935.67 -169 1680 4233 -9846.86 786.024 10227.9 -170 1690 4232 -6200.82 3747.35 5076.83 -171 1700 4231 -3616.16 982.133 5005.12 -172 1710 4230 -5651.61 3051.07 7314.91 -173 1720 4229 1257.63 4492.97 2234.69 -174 1730 4228 4892.86 3723.83 103.497 -175 1740 4227 9324.31 3984.88 -658.679 -176 1750 4226 6373.74 4394.98 -1552.39 -177 1760 4225 -152.14 11057.5 -1438.36 -178 1770 4224 2781.64 11225.6 -3719.63 -179 1780 4223 9080.76 8194.28 565.554 -180 1790 4222 3209.27 4707.31 4272.8 -181 1800 4221 824.364 468.916 2518.58 -182 1810 4220 1575.89 5450.52 954.594 -183 1820 4219 2482.1 7017.06 37.7741 -184 1830 4218 -4601.16 2900.56 320.046 -185 1840 4217 -9280.19 -379.131 -5144.13 -186 1850 4216 -8490.73 -1162.67 -6347.12 -187 1860 4215 -5874.16 -4840.01 -8321.28 -188 1870 4214 -807.553 -5666.22 -7215.87 -189 1880 4213 1558.99 -7923.38 -9438.23 -190 1890 4212 -1327.78 -4603.79 -6786.02 -191 1900 4211 -8498.44 -6004.2 -3535.59 -192 1910 4210 -10700.1 2250.96 -1062.45 -193 1920 4209 -4668.55 9596.51 1696.77 -194 1930 4208 -8464.81 15608.8 4583.05 -195 1940 4207 -3768.27 21855.8 6004.56 -196 1950 4206 5697.3 22678.2 2394.51 -197 1960 4205 2206.61 15202.9 -2238.65 -198 1970 4204 184.132 7945.78 -5041.58 -199 1980 4203 -2584.66 13241.7 -3729.17 -200 1990 4202 -835.864 8526.77 -4791.82 -46000 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4420 1805.54 3440.67 952.343 -183 1820 4419 1304.53 5237.32 -1294.95 -184 1830 4418 -4404.51 2317.26 -1706.9 -185 1840 4417 -8665.36 -326.672 -5585.96 -186 1850 4416 -7318.35 -684.52 -5859.65 -187 1860 4415 -5187.21 -4313.85 -7344.81 -188 1870 4414 -1103.24 -6285.66 -5328.39 -189 1880 4413 740.323 -8539.39 -6904.9 -190 1890 4412 -2504.55 -4468.37 -4104.66 -191 1900 4411 -10201.2 -5578.61 -468.353 -192 1910 4410 -12280.7 1359.66 641.567 -193 1920 4409 -5871.39 6719.14 3170.32 -194 1930 4408 -9111.53 11090.7 5718.38 -195 1940 4407 -2904.76 17473.2 7593.65 -196 1950 4406 6574.29 19184.1 3600.44 -197 1960 4405 4090.58 12925.7 -156.721 -198 1970 4404 2591.23 6750.01 -1692.32 -199 1980 4403 460.174 13208.5 -488.039 -200 1990 4402 2759.31 9852.25 -1547.49 -48000 200 -1 0 4801 390265 366466 391576 -2 10 4800 229225 209571 236363 -3 20 4799 121418 110528 124744 -4 30 4798 80576.2 72289.7 81149.1 -5 40 4797 62430 52985.4 59889.4 -6 50 4796 46087.8 33506.6 48880.4 -7 60 4795 28084.6 21099.7 38458.7 -8 70 4794 15144.1 18677.7 31924.9 -9 80 4793 14446.6 14193.2 23908.3 -10 90 4792 6146.58 9827.36 17202.5 -11 100 4791 1949.8 11338.5 15263.3 -12 110 4790 848.233 6766.21 11036.7 -13 120 4789 -75.2931 -5878.59 9504.67 -14 130 4788 7744.82 -878.165 9610.73 -15 140 4787 10134.2 -377.438 9942.18 -16 150 4786 6380.72 -8092.41 5972.2 -17 160 4785 7197.37 -11879.3 6406.53 -18 170 4784 16230.4 -13150.4 158.808 -19 180 4783 14689.6 -14196.2 -2353.87 -20 190 4782 13323.8 -8317.38 -2744.13 -21 200 4781 6777.2 -1191.56 -2568.43 -22 210 4780 6767.72 -555.865 -2273.55 -23 220 4779 7086.88 -3603.84 1977.87 -24 230 4778 10260.3 -7897.23 4201.03 -25 240 4777 1853.66 -5962.19 2496.21 -26 250 4776 -1589.35 -2295.37 -40.6752 -27 260 4775 -1198.3 -279.466 -551.559 -28 270 4774 1535.08 4913.31 2067.34 -29 280 4773 3515.08 11328.7 13817.5 -30 290 4772 3752.22 10549.7 14928.5 -31 300 4771 5517.9 2856.65 13292.1 -32 310 4770 3397.17 -1247.57 12224.2 -33 320 4769 344.176 803.409 10957.2 -34 330 4768 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-7723.38 1654.04 -113 1120 4689 13152.4 -4426.77 -2750.31 -114 1130 4688 4943.46 -3786.44 -6070.92 -115 1140 4687 4460.66 -7361.45 -6855.39 -116 1150 4686 8257.83 -3839.92 -4555.09 -117 1160 4685 8547.18 304.535 -3322.09 -118 1170 4684 6528.08 3381.31 3774.03 -119 1180 4683 -991.215 4102.22 6561.35 -120 1190 4682 2653.28 5800.39 1489.12 -121 1200 4681 9443.14 8876.02 -91.5009 -122 1210 4680 8279.71 13670 3234.83 -123 1220 4679 4677.84 8770.52 6947.4 -124 1230 4678 7746.65 6401.52 6256.36 -125 1240 4677 10807.7 796.245 4565.94 -126 1250 4676 15802.9 1970.55 -2201.18 -127 1260 4675 22726.7 3490.98 -4764.17 -128 1270 4674 19689.1 4705.32 -6591.99 -129 1280 4673 16161.4 8112.45 -8213.16 -130 1290 4672 6277.92 -1037.32 -7756.25 -131 1300 4671 1973.23 -708.472 -5829.63 -132 1310 4670 -471.295 78.9877 -13335.8 -133 1320 4669 2091.31 1138.59 -14291.4 -134 1330 4668 2330.72 2158.91 -8416.84 -135 1340 4667 1902.65 7140.82 1485.12 -136 1350 4666 -481.178 12060.2 3126.37 -137 1360 4665 -5402.11 7534.34 1128.74 -138 1370 4664 -9204.48 3204.5 -5261.68 -139 1380 4663 -6777.44 3545.11 -5109.65 -140 1390 4662 -7793.1 3604.27 -2832.85 -141 1400 4661 -5643.5 508.946 1654.71 -142 1410 4660 -2878.45 4711.56 -1343.33 -143 1420 4659 4105.56 7609.9 -4755.46 -144 1430 4658 7167.12 5534.81 -6371.65 -145 1440 4657 2856.14 6425.84 -9011.07 -146 1450 4656 5384.75 7502.92 -14193.5 -147 1460 4655 1987.79 1243.84 -14380.7 -148 1470 4654 126.513 1823.06 -12185.1 -149 1480 4653 -204.346 -2622.36 -10449.6 -150 1490 4652 3239.17 3549.8 -11430.2 -151 1500 4651 -2177.37 907.237 -6264.12 -152 1510 4650 -7299.33 473.245 -4546.45 -153 1520 4649 -6680.38 2760.14 1128.61 -154 1530 4648 -3986.04 3852.41 5395.75 -155 1540 4647 456.159 2693.28 5080.3 -156 1550 4646 595.303 3531.2 3919.86 -157 1560 4645 614.147 -5461 3052.31 -158 1570 4644 4746.73 -10012 474.059 -159 1580 4643 4742.3 -14822.8 1547.46 -160 1590 4642 3837.75 -14992.7 -468.677 -161 1600 4641 198.307 -14434.8 922.911 -162 1610 4640 -2869.58 -17138.1 -669.464 -163 1620 4639 -186.27 -12828.6 1598.63 -164 1630 4638 4547.94 -11477.3 7396.06 -165 1640 4637 776.233 -12246.9 6329.13 -166 1650 4636 -8268.45 -13653.3 4435.89 -167 1660 4635 -11549.6 -9256.29 4184.43 -168 1670 4634 -12360.4 -8137.98 3073.9 -169 1680 4633 -9290.08 286.635 4801.3 -170 1690 4632 -5558.5 4338.41 -1700.35 -171 1700 4631 195.163 3497.71 -550.49 -172 1710 4630 -2002.33 4990.04 3250.25 -173 1720 4629 644.238 7086.75 112.818 -174 1730 4628 1280.46 5502.98 495.827 -175 1740 4627 4956.41 6092.25 2865.92 -176 1750 4626 1876.33 4806.05 1900.52 -177 1760 4625 -4018.45 7718.09 1915.92 -178 1770 4624 247.301 6773.38 -1444.58 -179 1780 4623 7393.98 3732.67 2219.88 -180 1790 4622 2309.6 -514.468 5648.7 -181 1800 4621 -239.078 -2042.36 2292.68 -182 1810 4620 -1513.72 3386.17 529.106 -183 1820 4619 -480.691 4822.6 -1988.8 -184 1830 4618 -4356.94 2969.39 -1793.57 -185 1840 4617 -9663.05 -371.626 -5538.22 -186 1850 4616 -7866.81 -965.231 -7910.01 -187 1860 4615 -4466.35 -5011.98 -10367.6 -188 1870 4614 -405.063 -8651.76 -8198.17 -189 1880 4613 752.383 -10955.7 -9203.18 -190 1890 4612 -2958.4 -6737.54 -5423.25 -191 1900 4611 -11178.3 -8042.46 -959.875 -192 1910 4610 -12550.6 -1590.49 979.241 -193 1920 4609 -6400.43 3213.1 2861.68 -194 1930 4608 -8128.85 8176.32 4423.84 -195 1940 4607 -2415.34 13886.9 6370.35 -196 1950 4606 5833.88 16199.4 1383.01 -197 1960 4605 3553.46 11476.5 -1645.62 -198 1970 4604 3418.66 5797.47 -1514.43 -199 1980 4603 1546.4 13290.2 -1139.35 -200 1990 4602 2653.01 10710.3 -1475.7 -50000 200 -1 0 5001 385760 371568 388949 -2 10 5000 225423 214160 234850 -3 20 4999 118101 115556 124612 -4 30 4998 78438.5 77994.6 82181.5 -5 40 4997 61084.4 57820.9 61232.3 -6 50 4996 44669.1 36895.6 49650.1 -7 60 4995 26747.9 24612.1 39520.7 -8 70 4994 14003.3 21990.9 33022.9 -9 80 4993 14072.9 17176 24175.2 -10 90 4992 6727.34 13341.8 17374.4 -11 100 4991 1708.3 14218.3 15873.9 -12 110 4990 -122.868 8647.55 12948.9 -13 120 4989 -1030.66 -4233.38 11276.2 -14 130 4988 7596.68 -1178.99 11314.6 -15 140 4987 9120.33 -2126.82 11736.4 -16 150 4986 4159.66 -9651.39 7488.46 -17 160 4985 5399.69 -12439.9 7451 -18 170 4984 15132.5 -14320.5 857.205 -19 180 4983 15154.7 -15544.2 -828.385 -20 190 4982 14500.4 -9571.4 -2091.54 -21 200 4981 6739.14 -1977.84 -1751.34 -22 210 4980 6505.77 -2602.72 -2525.29 -23 220 4979 7417.72 -7464.83 991.789 -24 230 4978 11444.9 -12198.2 2750.4 -25 240 4977 2557.73 -10791.4 1376.16 -26 250 4976 -2591.34 -6286.05 -285.608 -27 260 4975 -2029.75 -4027.31 -642.964 -28 270 4974 1541.45 1734.98 2129.31 -29 280 4973 2666.56 7942.85 13765.6 -30 290 4972 2186.8 7219.77 14739.9 -31 300 4971 4533.14 721.578 12325.3 -32 310 4970 4162.58 -2803.78 11700.6 -33 320 4969 1014.2 -1881.83 10638.3 -34 330 4968 -536.613 -6545.17 9591.25 -35 340 4967 -2900.42 -3781.68 12053.5 -36 350 4966 1506.22 -1760.1 14869.3 -37 360 4965 6113.54 -5404.42 13244.7 -38 370 4964 5126.53 -9376.53 9746.22 -39 380 4963 2255.96 -11985 6264.33 -40 390 4962 0.969478 -5311.98 1339.74 -41 400 4961 3486.12 239.708 -693.298 -42 410 4960 1908.99 -861.32 3417.03 -43 420 4959 1376.16 163.908 13563.5 -44 430 4958 602.567 1979.77 11457.3 -45 440 4957 6593.8 -882.484 6837.11 -46 450 4956 6780.07 1569.02 1645 -47 460 4955 8662.19 9920.37 468.882 -48 470 4954 9383.47 15755 -4079.59 -49 480 4953 6336.75 15855 -7044.48 -50 490 4952 3737.72 11385.2 -11004 -51 500 4951 7948.19 6964.65 -6544.84 -52 510 4950 9793.58 5416.92 -5779.48 -53 520 4949 14681.7 8449.67 -7223.73 -54 530 4948 8851.99 17323.1 -6101.49 -55 540 4947 2679.24 14560.9 -2582.72 -56 550 4946 -3155.93 8891.32 1684.49 -57 560 4945 -7287.41 7337.39 1306.81 -58 570 4944 -1269.76 9610.63 -2298.71 -59 580 4943 1503.69 10791.5 60.564 -60 590 4942 -40.8568 6371.19 -353.225 -61 600 4941 -10099.4 -170.109 -4022.43 -62 610 4940 -7433.12 -3466.49 74.33 -63 620 4939 -3256.7 -2347.29 9158.58 -64 630 4938 -2909.95 -7.78377 15400.6 -65 640 4937 -268.535 -628.731 10807.9 -66 650 4936 372.151 531.421 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-3505.79 -144 1430 4858 7852.66 4526.39 -5322.06 -145 1440 4857 4126.46 7089.83 -9543.37 -146 1450 4856 6362.09 9130.89 -13895.5 -147 1460 4855 3436.6 2361.71 -14211.5 -148 1470 4854 2198.98 3134.35 -12640.1 -149 1480 4853 1616.96 -1003.18 -11433.2 -150 1490 4852 4010.32 4407.77 -12945.2 -151 1500 4851 -1232.59 1420.99 -7670.17 -152 1510 4850 -5616.63 1130.04 -5177.55 -153 1520 4849 -4033.95 3404.17 355.886 -154 1530 4848 -1788.53 5148.54 5532.29 -155 1540 4847 1102.81 4794.5 5842.36 -156 1550 4846 435.504 4573.37 4239.6 -157 1560 4845 600.996 -4653.69 3167.68 -158 1570 4844 5215.09 -9447.74 922.477 -159 1580 4843 4670.53 -13931.5 1588.24 -160 1590 4842 3863.15 -14798.4 -811.578 -161 1600 4841 366.785 -15376.7 420.897 -162 1610 4840 -2141.58 -17266.8 -1225.61 -163 1620 4839 499.953 -12398.3 954.937 -164 1630 4838 5294.07 -10535.2 7962.58 -165 1640 4837 1218.95 -10433.5 5612.92 -166 1650 4836 -6712.9 -12286.1 4426.44 -167 1660 4835 -10761.6 -8165.35 4408.63 -168 1670 4834 -12315.4 -7058.88 2808.27 -169 1680 4833 -9163.72 1386.98 5121.05 -170 1690 4832 -4752.97 5364.01 -1773.07 -171 1700 4831 2164.56 4295.72 -1587.02 -172 1710 4830 1126.92 5243.05 1681.7 -173 1720 4829 3514.85 6518.5 -583.825 -174 1730 4828 3859.32 4886.32 268.448 -175 1740 4827 7430.88 6984.24 2036.05 -176 1750 4826 3722.1 6403.51 1074.15 -177 1760 4825 -1976.15 7137.85 1715.31 -178 1770 4824 850.022 5812.59 -655.09 -179 1780 4823 8100.62 3297.48 3444.52 -180 1790 4822 3597.77 -1037 7099.72 -181 1800 4821 453.745 -3507.09 3162.83 -182 1810 4820 -854.235 454.97 1710.66 -183 1820 4819 -580.194 1642.36 -917.497 -184 1830 4818 -5221.6 -51.351 -1161.64 -185 1840 4817 -11257.9 -2296.85 -5837.94 -186 1850 4816 -10913.4 -2627.65 -9246.86 -187 1860 4815 -7910.49 -7026.06 -11458 -188 1870 4814 -4099.8 -10751.2 -9225.49 -189 1880 4813 -3211.42 -11898 -9984.28 -190 1890 4812 -6419.33 -6955.97 -6919.56 -191 1900 4811 -13690.1 -9096.88 -2725.65 -192 1910 4810 -14570.9 -3083.69 -10.7829 -193 1920 4809 -8226.92 1489.75 1916.87 -194 1930 4808 -9156.73 7025.86 3506.74 -195 1940 4807 -2291.91 14334.2 5159.58 -196 1950 4806 5333.37 15867.5 -304.981 -197 1960 4805 2548.71 11889.9 -3690.62 -198 1970 4804 3610.07 7696.49 -3450.85 -199 1980 4803 2316.41 14354.6 -2942.75 -200 1990 4802 2127.89 10563.9 -3522.08 -52000 200 -1 0 5201 384260 374885 386645 -2 10 5200 224803 217469 232553 -3 20 5199 119158 119091 122500 -4 30 5198 79276.4 81894.8 80110.1 -5 40 5197 62961.7 62062.3 59042.5 -6 50 5196 47202 40500.4 48991 -7 60 5195 30270.4 27294.3 38925.8 -8 70 5194 17643 25184.2 31577.1 -9 80 5193 16983.4 20971.6 22973.4 -10 90 5192 8133 16248.6 16524.9 -11 100 5191 1520 15863.6 13809.1 -12 110 5190 -257.867 9418.69 11755.8 -13 120 5189 -1111.56 -1900.75 10323.9 -14 130 5188 7710.17 943.67 10069.3 -15 140 5187 9952.52 -394.898 11610.5 -16 150 5186 4475.03 -6687.45 7831.18 -17 160 5185 5495.99 -8561.68 8383.39 -18 170 5184 14473.7 -9992.5 2828.11 -19 180 5183 15138.3 -13023.6 126.027 -20 190 5182 14064.9 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8428.85 3276.52 3250.05 -176 1750 5026 5025.22 2412.44 1333.72 -177 1760 5025 -1319.77 3746.24 1546.35 -178 1770 5024 766.314 2155.87 263.805 -179 1780 5023 7435.32 8.1797 4289.6 -180 1790 5022 3791.82 -4245.55 8023.61 -181 1800 5021 1211.3 -6502.44 4211.7 -182 1810 5020 -770.081 -2713.19 1936.94 -183 1820 5019 -606.242 -2014.7 331.838 -184 1830 5018 -6411.07 -3044.57 739.462 -185 1840 5017 -12426.4 -5251.57 -4194.14 -186 1850 5016 -12430.7 -5535.03 -8043.08 -187 1860 5015 -9098.32 -8529.8 -9734.03 -188 1870 5014 -4084.45 -11804.8 -6981.2 -189 1880 5013 -2214.39 -13412.6 -7981.68 -190 1890 5012 -4933.73 -9391.29 -4842.49 -191 1900 5011 -13102.4 -11176.7 -1220.31 -192 1910 5010 -15296.8 -4600.8 1733.28 -193 1920 5009 -8509.49 38.7087 3201.77 -194 1930 5008 -7584.78 5679.84 3948.75 -195 1940 5007 -490.7 12780.6 5840.71 -196 1950 5006 6684.3 14889.7 463.201 -197 1960 5005 3827.73 11177.1 -3159.88 -198 1970 5004 5263.04 7245.02 -3565.46 -199 1980 5003 2952.5 14425.4 -3911.82 -200 1990 5002 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3443.54 -182 1810 5220 -480.761 -2075.74 2443.92 -183 1820 5219 69.9986 -451.646 772.557 -184 1830 5218 -4959.97 -1765.06 1438.43 -185 1840 5217 -10868.6 -2941.22 -3410.73 -186 1850 5216 -10021.7 -3488.18 -8173.62 -187 1860 5215 -6468.8 -6659.16 -10550.4 -188 1870 5214 -1327.5 -9694.03 -8151.09 -189 1880 5213 563.812 -10806.3 -9207.04 -190 1890 5212 -2741.99 -7511.28 -5604.6 -191 1900 5211 -10418.4 -9473.93 -1336.2 -192 1910 5210 -11505 -3025.15 1771.38 -193 1920 5209 -4608.13 2368.38 3241.44 -194 1930 5208 -4637.54 7977.78 4120.25 -195 1940 5207 2349.32 15329.9 6120.11 -196 1950 5206 8603.19 16641.2 -250.534 -197 1960 5205 5003.96 11659.7 -4960.86 -198 1970 5204 5887.64 7592.5 -4483.1 -199 1980 5203 2506.94 14698.8 -2821.42 -200 1990 5202 1240.64 11898.1 -2806.1 -56000 200 -1 0 5601 387576 372945 386520 -2 10 5600 227751 216015 231030 -3 20 5599 121905 117487 120826 -4 30 5598 81013.9 80669.6 81234.6 -5 40 5597 64692.6 60403.9 60503.4 -6 50 5596 49081.8 40929.1 48591.9 -7 60 5595 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1565.08 -176 1750 5826 -930.599 268.821 -616.096 -177 1760 5825 -5899.92 1271.53 237.55 -178 1770 5824 -5006.13 602.92 314.338 -179 1780 5823 2098.57 -2546.62 3447.89 -180 1790 5822 1369.04 -4436.15 6796.43 -181 1800 5821 -26.9448 -5497.77 3100.25 -182 1810 5820 -316.171 8.43517 928.659 -183 1820 5819 1177.5 941.813 1578.25 -184 1830 5818 -3777.71 -1689.45 1886.29 -185 1840 5817 -8038.09 -4557.58 -4629.01 -186 1850 5816 -6664.72 -5650.69 -9866.72 -187 1860 5815 -3594.67 -7189.2 -11337.5 -188 1870 5814 -85.4936 -9584.94 -6766.91 -189 1880 5813 255.76 -10089.2 -8250.35 -190 1890 5812 -4804.41 -7076.95 -6020.55 -191 1900 5811 -11800.1 -9086.52 -1164.24 -192 1910 5810 -12457.2 -4237.95 2603.5 -193 1920 5809 -6266.42 1331.2 3252.75 -194 1930 5808 -6709.83 6847.3 2638.82 -195 1940 5807 -119.946 12857.2 3034.31 -196 1950 5806 5621.67 13135.2 -1129.28 -197 1960 5805 4463.22 9265.79 -4975.67 -198 1970 5804 4967.84 6071.32 -4124.39 -199 1980 5803 2538.77 13815.5 398.792 -200 1990 5802 936.608 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1106.89 -174 1730 6628 -20.5035 2326.83 863.24 -175 1740 6627 2820.5 4065.85 1919.77 -176 1750 6626 -631.892 2137.82 584.306 -177 1760 6625 -5953.66 1715.59 1101.84 -178 1770 6624 -4367.98 572.966 1481.63 -179 1780 6623 3058.63 -2395.84 3031.12 -180 1790 6622 2064.72 -3795.19 5888.88 -181 1800 6621 2341.04 -5661.98 3362.93 -182 1810 6620 3418.27 -354.529 2550.94 -183 1820 6619 4918.43 812.685 2906.44 -184 1830 6618 674.955 -1601.45 1979.06 -185 1840 6617 -4396.15 -2410.88 -6113.18 -186 1850 6616 -3035.98 -1504.06 -11013.2 -187 1860 6615 -1562.38 -1774 -13410.9 -188 1870 6614 1195.76 -6083.23 -9309.12 -189 1880 6613 1275.29 -7532.68 -9669.05 -190 1890 6612 -6033.92 -5108.36 -6779.3 -191 1900 6611 -12545.7 -8305.43 -557.118 -192 1910 6610 -12737.5 -2395.74 2095.5 -193 1920 6609 -6056.45 3321.56 3052.98 -194 1930 6608 -6223.47 4950.1 3950.9 -195 1940 6607 533.7 8694.33 5656.41 -196 1950 6606 3138.03 9062.33 1245.43 -197 1960 6605 1378.83 6343.99 -2760.95 -198 1970 6604 2482.16 4439.25 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4370.47 -180 1790 6822 2271.82 -4677.25 7038.49 -181 1800 6821 2687.67 -6484.54 3749.15 -182 1810 6820 3425.11 -1060.9 3029.9 -183 1820 6819 4241.85 74.302 4526.72 -184 1830 6818 -140.453 -2238.74 3342.48 -185 1840 6817 -5067.41 -3244.83 -4668.71 -186 1850 6816 -4072.56 -1776.34 -10020.5 -187 1860 6815 -2773.56 -1270.4 -13000.7 -188 1870 6814 529.125 -5474.5 -8820.9 -189 1880 6813 850.185 -6732.51 -9051.56 -190 1890 6812 -6547.59 -4477.47 -7470.33 -191 1900 6811 -12487.2 -7574.26 -1554.39 -192 1910 6810 -12377.6 -1665.7 1453.52 -193 1920 6809 -6433.72 3582.99 2752.11 -194 1930 6808 -6797.93 5735.74 3700.72 -195 1940 6807 21.1448 9918.96 4870.59 -196 1950 6806 2735.98 10416.5 952.715 -197 1960 6805 1679.62 7577.55 -3410.55 -198 1970 6804 3482.25 4872.99 -3352.34 -199 1980 6803 493.596 10557.8 21.6616 -200 1990 6802 -2226.64 10670.1 810.225 -72000 200 -1 0 7201 387074 374723 381704 -2 10 7200 226383 218240 226334 -3 20 7199 118371 120193 117342 -4 30 7198 77908.8 83614.5 77206.4 -5 40 7197 60633.4 61168.6 57883.1 -6 50 7196 42276.1 39551.9 47089.2 -7 60 7195 25953 28217.1 36848.7 -8 70 7194 14240 24529 29020.3 -9 80 7193 10407.8 18746.3 21469.3 -10 90 7192 2904.24 9745.21 15942.2 -11 100 7191 -1927.32 9835.23 11232.1 -12 110 7190 -2882.95 6561.4 6737.52 -13 120 7189 -3122.72 -2023.94 4573.69 -14 130 7188 766.054 -2253.14 5109.55 -15 140 7187 1937.84 -5168.36 5568.44 -16 150 7186 48.8865 -9338.17 4214.81 -17 160 7185 3683.92 -12494.9 6926.27 -18 170 7184 11403.5 -13201.4 6201.38 -19 180 7183 12712.1 -12655.5 5046.24 -20 190 7182 9970.65 -8559.67 272.097 -21 200 7181 3263.37 -5010.2 -2534.85 -22 210 7180 2864.47 -5071.47 -4650.88 -23 220 7179 5146.02 -7876.5 -1072.5 -24 230 7178 6493.15 -11955.4 -111.389 -25 240 7177 -2166.51 -12245.2 -4063.74 -26 250 7176 -6783.03 -8063.2 -5597.87 -27 260 7175 -3638.41 -5046.19 -2149.6 -28 270 7174 -425.117 -641.146 2417.14 -29 280 7173 3346.52 2060.5 10282.5 -30 290 7172 5166.42 41.0167 9502.41 -31 300 7171 5731.57 -4865.73 9211.68 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840 7117 5341.35 3083.09 -4897.26 -86 850 7116 -964.433 4962.46 546.326 -87 860 7115 -343.112 1109.7 4533.51 -88 870 7114 -1889.69 -3644.1 81.9851 -89 880 7113 -1346.45 -3311.64 -6220 -90 890 7112 -1746.27 -4244.96 -2858.91 -91 900 7111 -5580.38 -9953.3 4442.96 -92 910 7110 -4573.62 -8484.36 6191.04 -93 920 7109 -6210.76 541.998 6506.07 -94 930 7108 -1939.41 9952.44 7995.75 -95 940 7107 1092.51 11970.3 4893.53 -96 950 7106 30.7736 8470.77 6782.85 -97 960 7105 2666.71 2940.97 6702.8 -98 970 7104 2449.14 1424.62 9638.33 -99 980 7103 338.457 5962 12704.1 -100 990 7102 -1514.07 8393.19 8611.78 -101 1000 7101 -4095.75 10018.7 5798.93 -102 1010 7100 -124.256 8492.83 7565.91 -103 1020 7099 4588.89 5118.18 5228.48 -104 1030 7098 7266.4 3371.82 -858.62 -105 1040 7097 8407.87 1762.71 -755.109 -106 1050 7096 11511.9 2089.23 -4141.64 -107 1060 7095 9727.03 2287.89 -1450.93 -108 1070 7094 9344.06 583.78 2638.9 -109 1080 7093 7656.9 243.045 8875.39 -110 1090 7092 7847.15 519.86 11621.2 -111 1100 7091 6393.34 -2577.15 9091.73 -112 1110 7090 5614.68 -1301.92 830.355 -113 1120 7089 4296.92 2648.08 -3767.27 -114 1130 7088 -1835.67 5208.13 -6364.68 -115 1140 7087 -549.782 1995.3 -10101.6 -116 1150 7086 2729.89 3044.2 -7503.19 -117 1160 7085 2961.82 5404.16 -4569.56 -118 1170 7084 1513.3 7868.05 241.419 -119 1180 7083 -4232.18 7353.52 3123.23 -120 1190 7082 3342.26 10243.2 1423.01 -121 1200 7081 11959.5 13071.5 -1204.64 -122 1210 7080 11027.3 14249.7 -1875.81 -123 1220 7079 8124.14 10011.9 -317.404 -124 1230 7078 8410.18 7607.94 1174.32 -125 1240 7077 8999.28 3330.07 94.85 -126 1250 7076 15322.2 7118.62 -2934.38 -127 1260 7075 18571.7 7950.33 -1814.95 -128 1270 7074 13834.4 5036.41 -380.44 -129 1280 7073 11048.1 6039.73 41.4067 -130 1290 7072 328.501 842.824 235.019 -131 1300 7071 -3209.76 118.581 -823.401 -132 1310 7070 -4555.23 874.841 -9782.92 -133 1320 7069 -1378.69 2823.95 -10480.8 -134 1330 7068 1514.91 2763.08 -7334.73 -135 1340 7067 1860.64 5219.11 -2287.89 -136 1350 7066 -1858.42 8098.05 658.543 -137 1360 7065 -6559.86 2502.13 3384.76 -138 1370 7064 -10625.6 -2525.26 -1382 -139 1380 7063 -6315.85 -1846.09 -2041.8 -140 1390 7062 -8404.93 -1001.26 -330.925 -141 1400 7061 -7118.06 -4099.87 5123.89 -142 1410 7060 -5729.17 1053.3 4237.24 -143 1420 7059 -1573.06 3727.95 5618.88 -144 1430 7058 782.539 1188.84 4132.04 -145 1440 7057 -1903.03 3601.09 634.494 -146 1450 7056 1939.74 6554.48 -2230.26 -147 1460 7055 -1199.74 4875.46 -3387.33 -148 1470 7054 -4274.31 6995.46 -4265.93 -149 1480 7053 -5412.48 5804.12 -4276.83 -150 1490 7052 -2140.47 9660.45 -6192.04 -151 1500 7051 -4844.94 6073.24 -3981.19 -152 1510 7050 -9245.19 6425.74 -2289.3 -153 1520 7049 -7778.26 6934.45 844.347 -154 1530 7048 -7056.84 6656.9 3709.74 -155 1540 7047 -2832.09 1134.26 3156.75 -156 1550 7046 -1912.15 -305.764 2969.77 -157 1560 7045 1994.55 -5375.17 1065.96 -158 1570 7044 6774.43 -10345.8 -1539.46 -159 1580 7043 10140.9 -15068.3 505.453 -160 1590 7042 9033.01 -11303.5 2798.94 -161 1600 7041 3284.5 -8984.11 6225.58 -162 1610 7040 1173.25 -12047.3 4386.66 -163 1620 7039 1266.09 -11679.1 3570.83 -164 1630 7038 3149.74 -9612.6 7967.45 -165 1640 7037 -2157.86 -9970.41 7816.46 -166 1650 7036 -6274.45 -12962.5 6163.18 -167 1660 7035 -9069.02 -10176.8 4274.63 -168 1670 7034 -10045.3 -6416.09 3741.02 -169 1680 7033 -6424.09 173.89 4134.17 -170 1690 7032 -4412.13 6537.7 -2885.4 -171 1700 7031 -572.93 6813.31 -3588.82 -172 1710 7030 -2142.21 7100.04 1472.16 -173 1720 7029 -96.6501 5446.56 1822.12 -174 1730 7028 -224.983 3170.45 787.518 -175 1740 7027 1867.88 4817.1 1249.52 -176 1750 7026 -1526.2 2715.22 1257.21 -177 1760 7025 -5577.84 547.594 2847.06 -178 1770 7024 -5125.08 -266.901 3873.33 -179 1780 7023 1850.9 -2200.53 4933.91 -180 1790 7022 1597.39 -3440.69 6643.11 -181 1800 7021 2880.07 -6045.92 3351.62 -182 1810 7020 3624.31 -1586.59 2623.93 -183 1820 7019 4753.03 54.5975 3504.16 -184 1830 7018 578.224 -3182.76 1356.4 -185 1840 7017 -3552.69 -4883.76 -5432.1 -186 1850 7016 -2428.53 -3063.82 -9441.25 -187 1860 7015 -1860.56 -2707.64 -12766.3 -188 1870 7014 888.847 -6365.61 -8492.09 -189 1880 7013 822.158 -6519.9 -8673.2 -190 1890 7012 -6240.51 -4343.42 -7514.23 -191 1900 7011 -12244.1 -7525.13 -1317.2 -192 1910 7010 -12052.6 -2405.55 2946.61 -193 1920 7009 -5293.56 2790.39 3609.29 -194 1930 7008 -5629.92 4390.87 4652 -195 1940 7007 1349.49 8044.54 6666.6 -196 1950 7006 4306.73 8842.22 3532.04 -197 1960 7005 2617.99 5848.95 -1495.58 -198 1970 7004 4125.82 3425.94 -2076.38 -199 1980 7003 1306.11 9664.16 -49.4853 -200 1990 7002 -474.471 9930.32 91.289 -74000 200 -1 0 7401 386708 376113 381781 -2 10 7400 226519 219568 226163 -3 20 7399 119066 121923 117114 -4 30 7398 78508 85174.1 77085.4 -5 40 7397 61208.5 62506.5 57887.7 -6 50 7396 42931.5 40450.6 47382.4 -7 60 7395 26512.3 28222.6 38025.1 -8 70 7394 15614.2 24665.5 29549.3 -9 80 7393 12732.6 19231.3 21961.3 -10 90 7392 4858.11 10688.5 16084.9 -11 100 7391 -476.641 10378.8 11362.4 -12 110 7390 -2808.58 7436.26 7112.14 -13 120 7389 -3129.05 -941.638 5785.36 -14 130 7388 893.871 -1660.38 5520.21 -15 140 7387 2884.19 -5040.94 5112.23 -16 150 7386 1219.73 -8615.37 3631.5 -17 160 7385 4776.49 -12459.2 6635.7 -18 170 7384 11920.3 -12706.3 5931.05 -19 180 7383 12438.6 -11344.8 5053.35 -20 190 7382 9310.87 -7038.33 201.56 -21 200 7381 2858.29 -3112.22 -2518.63 -22 210 7380 1875.44 -3671.68 -3649.33 -23 220 7379 4609.53 -6498.92 862.52 -24 230 7378 5427 -10159.9 924.606 -25 240 7377 -2543.51 -10820.6 -3209.93 -26 250 7376 -6669.2 -7787.24 -4725.31 -27 260 7375 -3695.65 -4858.49 -1257.91 -28 270 7374 -527.913 -196.184 3661.71 -29 280 7373 3133.3 2736.26 11858.2 -30 290 7372 4024.96 559.239 10846.1 -31 300 7371 3706.75 -3983.99 9998.17 -32 310 7370 1926.55 -6507.97 9910.41 -33 320 7369 563.587 -5076.28 11095.5 -34 330 7368 2136.83 -7316.19 13191.4 -35 340 7367 909.674 -5292.47 17010.7 -36 350 7366 7123.34 -2429.23 19683.2 -37 360 7365 10907.1 -2228.4 17924.9 -38 370 7364 7563.39 -4444.58 12813.2 -39 380 7363 3185.4 -5635.84 10054.5 -40 390 7362 -300.377 1903.97 5796.6 -41 400 7361 2571.11 6244.54 528.008 -42 410 7360 -3204.3 4619.48 1042.89 -43 420 7359 -7054.88 4965.36 5761.95 -44 430 7358 -9810.46 7657.83 3335.61 -45 440 7357 -6622.62 3834.86 3295.65 -46 450 7356 -8153.33 2246.74 3347.53 -47 460 7355 -8718.25 8186.44 1093.44 -48 470 7354 -7939.44 12984.7 -3550.47 -49 480 7353 -7486.62 10697.2 -4359.1 -50 490 7352 -8220 7675.97 -6690.84 -51 500 7351 -5692.06 6800.61 -4145.38 -52 510 7350 -2219.13 7395.28 -1307.6 -53 520 7349 4070.99 10529.3 -998.76 -54 530 7348 3332.48 15846.9 -1761.35 -55 540 7347 891.165 15040.5 749.075 -56 550 7346 -2299.96 11247.6 5792.1 -57 560 7345 -5451.76 9113.58 5985.84 -58 570 7344 -1332.7 6820.72 2868.17 -59 580 7343 2025.43 6017.7 4992.37 -60 590 7342 2613.2 2237.66 5702.15 -61 600 7341 -730.553 -3002.31 171.523 -62 610 7340 1884.56 -7960.7 -605.963 -63 620 7339 6012.74 -9106.93 5709.02 -64 630 7338 4777.38 -8838.63 12794.1 -65 640 7337 7548.65 -9918.01 13259 -66 650 7336 7463.32 -9285.51 14849.6 -67 660 7335 1080.34 -7919.62 11704.4 -68 670 7334 -5103.79 -5284.31 7768.23 -69 680 7333 -3744.72 -7528.02 6750.56 -70 690 7332 -527.272 -17146.5 6564.22 -71 700 7331 -132.146 -15908.3 8834.77 -72 710 7330 114.215 -9825.81 8089.58 -73 720 7329 599.272 -9968.61 8615.06 -74 730 7328 4332.19 -8886.09 7976.36 -75 740 7327 7771.31 -3304.71 2275.81 -76 750 7326 11184.1 -3471.8 340.945 -77 760 7325 12328.7 -3285.28 -3617.22 -78 770 7324 12353.6 -1475.49 -4492.37 -79 780 7323 10114.3 393.093 1380.55 -80 790 7322 6269.61 -264.404 -1107.33 -81 800 7321 4320.7 -1835.27 -2924.99 -82 810 7320 3132.47 -590.119 -6406.99 -83 820 7319 2210.46 -125.76 -8066.53 -84 830 7318 5174.27 151.903 -5689 -85 840 7317 5600.06 1971.58 -4096.42 -86 850 7316 -728.845 4651.66 1133.13 -87 860 7315 -88.6386 111.356 5072.25 -88 870 7314 -1236.98 -4519 897.691 -89 880 7313 -953.508 -3897.9 -5375.9 -90 890 7312 -1006.46 -4898.72 -2221.83 -91 900 7311 -4414.95 -10776.9 3893.88 -92 910 7310 -3902.98 -9014.27 5497.77 -93 920 7309 -5330.44 -542.359 6335.65 -94 930 7308 278.169 8828.61 8957.83 -95 940 7307 3401.88 10193.1 5975.71 -96 950 7306 2223.62 7038.84 6649.47 -97 960 7305 4413.79 1690.5 4981.95 -98 970 7304 4080.03 -107.034 6924.29 -99 980 7303 1423.11 3383.45 10603.4 -100 990 7302 -497.785 5759.44 8061.91 -101 1000 7301 -3193.37 8086.54 5147.28 -102 1010 7300 597.186 6796.25 6913.73 -103 1020 7299 5147.96 3000.59 4177.88 -104 1030 7298 7595.17 1409.3 -1660.67 -105 1040 7297 8170.55 490.844 -1014.61 -106 1050 7296 11463.8 1502.8 -4226.09 -107 1060 7295 9965.15 1376.65 -1578.4 -108 1070 7294 9119.14 -401.3 2588.75 -109 1080 7293 7074.11 -299.764 8295.8 -110 1090 7292 7057.32 -634.888 11018.8 -111 1100 7291 5023.05 -3831.3 8841.48 -112 1110 7290 4030.83 -2165.72 1545.12 -113 1120 7289 3307.98 1978.6 -1821.63 -114 1130 7288 -2723.4 4786.42 -4867.59 -115 1140 7287 -1353.02 1911.02 -9191.67 -116 1150 7286 1909.51 2899.69 -6726.1 -117 1160 7285 1904.65 4406.81 -4515.71 -118 1170 7284 879.586 6179.1 -194.892 -119 1180 7283 -5346.15 4902.5 3460.94 -120 1190 7282 1916.17 8494.7 1563.11 -121 1200 7281 10265.7 11036.9 -628.896 -122 1210 7280 10210.6 11598.9 -1430.19 -123 1220 7279 8083.21 7157.33 -268.233 -124 1230 7278 7483.01 4911.34 1383.06 -125 1240 7277 7860.76 1078.58 1029.29 -126 1250 7276 13625.2 4775.39 -1884.44 -127 1260 7275 16836 6055.34 -1286.86 -128 1270 7274 11996.7 3788.97 -1358.54 -129 1280 7273 9237.37 5691.28 -2075.81 -130 1290 7272 -658.687 481.247 -1535.56 -131 1300 7271 -4090.5 40.6918 -1062.78 -132 1310 7270 -5454.18 1363.76 -9925.54 -133 1320 7269 -2349.93 3673.81 -11252 -134 1330 7268 454.748 2077.47 -8517.62 -135 1340 7267 1832.08 4811.55 -3311.25 -136 1350 7266 -2232.97 7960.21 -348.137 -137 1360 7265 -7202.37 3165.28 2583.98 -138 1370 7264 -11039.5 -1888.36 -2295.87 -139 1380 7263 -7706.36 -1354.15 -2806.18 -140 1390 7262 -9321.49 -25.2865 -1512.28 -141 1400 7261 -7971.08 -3467.36 3857.58 -142 1410 7260 -6529.12 1155.87 2800.86 -143 1420 7259 -1942.15 3922.9 4552.98 -144 1430 7258 50.4222 2101.51 3089.78 -145 1440 7257 -3232.81 4119.16 -849.009 -146 1450 7256 396.059 6716.69 -3838.97 -147 1460 7255 -1662.82 4924.27 -4730.91 -148 1470 7254 -4093.22 7181.56 -4577.53 -149 1480 7253 -4533.63 6727.29 -4178.34 -150 1490 7252 -907.378 10913.9 -5751.37 -151 1500 7251 -2916.74 8014.51 -4804.1 -152 1510 7250 -8149.46 7935.46 -3552.65 -153 1520 7249 -7272.32 7562.63 -575.965 -154 1530 7248 -5851.49 5464.41 3112.31 -155 1540 7247 -474.65 -218.045 2857.86 -156 1550 7246 52.9362 -1099.32 2236.16 -157 1560 7245 3124.16 -6611.75 -741.893 -158 1570 7244 7332.85 -11886.2 -2735.82 -159 1580 7243 11263.9 -15733.8 -91.9943 -160 1590 7242 9793.67 -10703.8 3422.11 -161 1600 7241 3408.12 -8326.9 6846.12 -162 1610 7240 2348.43 -12235.7 4495.35 -163 1620 7239 2617.48 -11873.4 1791.87 -164 1630 7238 4202.77 -9291.63 5701.68 -165 1640 7237 -1032.68 -10023.9 5390.29 -166 1650 7236 -5975.72 -13074.6 4612.92 -167 1660 7235 -8311.18 -10159.4 2910.44 -168 1670 7234 -9178.75 -5596 2339.55 -169 1680 7233 -6085.01 1810.06 2254.49 -170 1690 7232 -4141.54 7332.64 -4772.92 -171 1700 7231 151.554 7764.01 -5451.53 -172 1710 7230 -1619.78 7386.1 268.518 -173 1720 7229 913.037 6155.58 -347.721 -174 1730 7228 643.268 3556.71 -1323.48 -175 1740 7227 3037.13 4486.7 -1224.86 -176 1750 7226 -412.997 2259.77 -1579.81 -177 1760 7225 -4911.68 99.3105 199.042 -178 1770 7224 -4169.99 47.4418 1563.6 -179 1780 7223 1997.2 -1011.43 2913.93 -180 1790 7222 1484.03 -2142.95 4495.06 -181 1800 7221 2668.64 -4868.43 1481.78 -182 1810 7220 4173.32 -766.247 508.546 -183 1820 7219 5872.92 1058.57 2105.68 -184 1830 7218 2483.98 -1810.78 388.058 -185 1840 7217 -1695.6 -4024.59 -6150.76 -186 1850 7216 -1019.6 -2121.76 -9683.88 -187 1860 7215 -472.91 -884.6 -13214.9 -188 1870 7214 3148.31 -4172.18 -8507.67 -189 1880 7213 2724.74 -3987.42 -8690.51 -190 1890 7212 -3692.03 -1872.86 -7240.33 -191 1900 7211 -9407.05 -4888.53 -1109.92 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7504 5183.34 -799.974 8452.48 -99 980 7503 2085.56 2047.58 12493.4 -100 990 7502 110.305 4385.02 9659.59 -101 1000 7501 -2547.74 6373.71 6405.56 -102 1010 7500 956.604 4694.17 8100.73 -103 1020 7499 4270.34 1509.76 5565.87 -104 1030 7498 6630.02 -75.7305 -142.889 -105 1040 7497 7432.47 -1429.03 630.604 -106 1050 7496 11267.5 -1423.91 -2115.94 -107 1060 7495 9491.99 -1792.54 497.335 -108 1070 7494 8329.43 -3177.06 4240.03 -109 1080 7493 7211.56 -3016.78 8776.49 -110 1090 7492 8010.89 -3452.21 10666.7 -111 1100 7491 6246.45 -5593.46 8879.29 -112 1110 7490 4957.06 -3600.6 2086.23 -113 1120 7489 3913.47 1759.66 -1536.46 -114 1130 7488 -1881.16 4978.75 -4796.52 -115 1140 7487 -524.977 1974.82 -9252.02 -116 1150 7486 2558.53 3425.07 -7225.52 -117 1160 7485 2077.4 4769.18 -4924.38 -118 1170 7484 1485.33 5748.31 -484.135 -119 1180 7483 -4170.86 3967.91 2820.02 -120 1190 7482 3392.7 6686.57 601.763 -121 1200 7481 11454.1 8149.41 -993.38 -122 1210 7480 10804.6 8697.41 -1141.99 -123 1220 7479 8779.9 3934.32 -113.18 -124 1230 7478 7748.99 2143.9 1481.76 -125 1240 7477 8089.03 -946.948 1527.83 -126 1250 7476 13549.1 2994.85 -1472.75 -127 1260 7475 16715.2 4207.42 -735.646 -128 1270 7474 12333.7 2210.01 -720.372 -129 1280 7473 10153.7 3905.37 -867.142 -130 1290 7472 -195.55 -1354.85 -709.135 -131 1300 7471 -3641.02 -3123.4 -115.377 -132 1310 7470 -4676.58 -1195.81 -8833.81 -133 1320 7469 -2020.2 1550.81 -9223.2 -134 1330 7468 1312.09 698.239 -6931.75 -135 1340 7467 2105.12 3749.72 -2581.17 -136 1350 7466 -2218.48 7706.84 210.464 -137 1360 7465 -7036.54 2988.07 2955.82 -138 1370 7464 -11442.4 -1184.11 -2575.04 -139 1380 7463 -8551.04 -399.117 -2730.95 -140 1390 7462 -10792.5 832.368 -421.875 -141 1400 7461 -9501.38 -3038.9 5894.11 -142 1410 7460 -7817.59 545.914 4757.55 -143 1420 7459 -3030.1 2768.85 6090.42 -144 1430 7458 -326.435 810.737 4170.02 -145 1440 7457 -3663.69 2720.58 679.577 -146 1450 7456 -176.112 5029.16 -2549.03 -147 1460 7455 -2184.21 3171.96 -3460.39 -148 1470 7454 -4128.85 6062.36 -3324.19 -149 1480 7453 -4775.55 5909.37 -3284.5 -150 1490 7452 -1149.43 9804.7 -6228.04 -151 1500 7451 -2589.37 7213.68 -6527.4 -152 1510 7450 -8105.82 6786.6 -4826.5 -153 1520 7449 -7046.44 7388.55 -1364.18 -154 1530 7448 -5463.69 5711.29 2627.64 -155 1540 7447 -501.818 938.409 2604.25 -156 1550 7446 -179.997 809.664 1731.76 -157 1560 7445 2723.48 -4894.31 -1374.27 -158 1570 7444 7736.35 -10460.8 -2930.47 -159 1580 7443 11401.3 -13718.3 -346.135 -160 1590 7442 9952.02 -8816.39 3429.58 -161 1600 7441 4227.02 -6152.61 7582.17 -162 1610 7440 3461.3 -10504.1 5464.93 -163 1620 7439 3134.58 -9143.21 2040.8 -164 1630 7438 3861.09 -6538.81 5858.11 -165 1640 7437 -1154.13 -7336.87 5136.47 -166 1650 7436 -5660.8 -9908.52 4186.54 -167 1660 7435 -7693.41 -7833.75 2670.53 -168 1670 7434 -8437 -3950.84 1856.38 -169 1680 7433 -5309.87 2814.42 1725.25 -170 1690 7432 -3494.56 7401.85 -4408.99 -171 1700 7431 872.098 7808.49 -4954.45 -172 1710 7430 -676.346 7360.85 515.547 -173 1720 7429 1372.89 5710.95 -363.935 -174 1730 7428 1108.13 3023.03 -1111.67 -175 1740 7427 3097.23 4764.08 -700.669 -176 1750 7426 -778.817 2903.21 -851.24 -177 1760 7425 -6042.6 994.33 1222.54 -178 1770 7424 -4786.16 1587.18 2535.44 -179 1780 7423 2208.71 1053.12 3712.67 -180 1790 7422 2025.66 209.99 4807.09 -181 1800 7421 3287.8 -3006.94 1869.51 -182 1810 7420 4459.46 716.659 1021.02 -183 1820 7419 6633.3 2731.53 2494.28 -184 1830 7418 3719.91 -170.036 117.266 -185 1840 7417 -1035.46 -2877.96 -7249.32 -186 1850 7416 -1148.44 -1096.08 -10554.5 -187 1860 7415 -603.215 485.963 -13141 -188 1870 7414 4025.62 -2420.06 -8647.06 -189 1880 7413 4017.56 -2003.57 -8261.13 -190 1890 7412 -2131.56 209.9 -6558.99 -191 1900 7411 -7552.04 -2155.17 -1091.92 -192 1910 7410 -7454.54 2650.73 1856.13 -193 1920 7409 -1808.63 7159.21 2856.3 -194 1930 7408 -4026.22 7991.51 4225.95 -195 1940 7407 2195.37 9947.57 5867.59 -196 1950 7406 5058.56 10155.7 2883.8 -197 1960 7405 3440.39 6854.74 -1610.77 -198 1970 7404 4212.59 4854.43 -2610.72 -199 1980 7403 1871.89 11784.1 -854.252 -200 1990 7402 1310.38 12081.3 -1364.67 -78000 200 -1 0 7801 383498 376069 380100 -2 10 7800 224322 219926 224903 -3 20 7799 117560 123264 116173 -4 30 7798 76747.8 85465.1 75983 -5 40 7797 58983.7 63002.3 56581.1 -6 50 7796 41492.5 41554.9 45912.1 -7 60 7795 25841 29228.8 36837.5 -8 70 7794 15154.9 24095.5 28844 -9 80 7793 11441.5 18910 20007.4 -10 90 7792 3752.97 11294.4 14033.3 -11 100 7791 -1248.58 11042 9181.24 -12 110 7790 -3504.07 7132.16 4570.47 -13 120 7789 -5732.88 -1987.07 4294.18 -14 130 7788 -2324.38 -2174.07 4416.4 -15 140 7787 -267.935 -5395.83 4912.54 -16 150 7786 -1679.88 -8585.3 4282.85 -17 160 7785 2413.08 -11416.4 7630.88 -18 170 7784 9565.78 -11800.9 7733.89 -19 180 7783 10495 -10553.1 6145.58 -20 190 7782 7822.54 -5524.46 650.45 -21 200 7781 1429.47 -1030.81 -1801.9 -22 210 7780 1548.06 -921.552 -2470.32 -23 220 7779 5400 -3396.73 1637.24 -24 230 7778 6572.58 -7028.35 2071.67 -25 240 7777 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7167.58 -5597.8 -52 510 7750 -3703.61 7143.62 -4152.68 -53 520 7749 2696.92 9308.92 -4659.25 -54 530 7748 2277.36 13381.3 -4738.51 -55 540 7747 533.172 11884.8 -1962.3 -56 550 7746 -2354.23 9190.71 3784.6 -57 560 7745 -4715.63 7111.87 4587.17 -58 570 7744 -689.129 4093.72 1810.05 -59 580 7743 3004.91 3076.71 4323.43 -60 590 7742 3906.91 57.757 5432.25 -61 600 7741 1129.23 -4078.78 295.887 -62 610 7740 3909.79 -8212.41 -321.927 -63 620 7739 7338.03 -9385.67 5497.3 -64 630 7738 5188.67 -9068.88 12325 -65 640 7737 7765.24 -8941.56 12176.1 -66 650 7736 7819.74 -7756.89 15272.6 -67 660 7735 1656.09 -5745.58 12786.2 -68 670 7734 -5031.21 -4642.49 9840.22 -69 680 7733 -3888.04 -8087.65 8806.01 -70 690 7732 -2001.95 -17936.7 7742.94 -71 700 7731 -2486.96 -16784.3 8943.51 -72 710 7730 -1848.6 -11175.1 8281.48 -73 720 7729 -1140.62 -10218.6 9869.22 -74 730 7728 2762.11 -8897.5 9350.01 -75 740 7727 6279.22 -3350.51 2750.5 -76 750 7726 9052.78 -3473.29 -158.576 -77 760 7725 9853.43 -4247.96 -4099.64 -78 770 7724 10083.4 -1980.51 -4885.63 -79 780 7723 7818.02 -891.031 731.496 -80 790 7722 4062.98 -1607.27 -1455.88 -81 800 7721 1587.32 -4285.17 -3584.9 -82 810 7720 1292.98 -3373.27 -7011.57 -83 820 7719 2127.02 -2979.4 -8422.39 -84 830 7718 5425.76 -2019.17 -5680.07 -85 840 7717 6136.19 -428.703 -3849.48 -86 850 7716 360.716 3236.26 1368.53 -87 860 7715 1071.33 293.867 4809.78 -88 870 7714 505.234 -3372.18 374.983 -89 880 7713 1864.69 -2443.54 -5365 -90 890 7712 2005.57 -3333.72 -1986.34 -91 900 7711 -1785.52 -9421.42 4613.72 -92 910 7710 -1240.03 -8081.31 4713.19 -93 920 7709 -2365.77 843.381 4495.68 -94 930 7708 2849.52 9618.65 8230.32 -95 940 7707 5577.53 10798.9 6352.85 -96 950 7706 3723.4 7845.82 7456.26 -97 960 7705 5204.53 2522.28 6164.29 -98 970 7704 3984.08 102.084 8611.32 -99 980 7703 1691.2 2227.23 12553.2 -100 990 7702 270.181 4608.25 10166.5 -101 1000 7701 -2751.9 5847.38 8082.05 -102 1010 7700 488.486 4749.82 9364.93 -103 1020 7699 3597.49 1960.95 5796.93 -104 1030 7698 5858.85 70.0569 177.455 -105 1040 7697 6365.33 -1336.2 815.22 -106 1050 7696 9694.79 -1254.85 -1565.93 -107 1060 7695 8800.27 -1690.47 1665.32 -108 1070 7694 7740.86 -2505.7 4937.6 -109 1080 7693 6948.38 -2747.67 8753.32 -110 1090 7692 8138.39 -3244.07 10795.1 -111 1100 7691 5602.04 -5675.83 9709.46 -112 1110 7690 4282.46 -3960.02 3064.21 -113 1120 7689 3511.73 1452.8 -236.592 -114 1130 7688 -1902.75 4523.61 -2973.21 -115 1140 7687 -679.481 1924.9 -7855.42 -116 1150 7686 2303.27 3132.69 -5866.67 -117 1160 7685 1872.42 4344.66 -3431.83 -118 1170 7684 1906.38 4681.23 1104.25 -119 1180 7683 -3269.45 3123.12 4280.92 -120 1190 7682 5011.79 5536.38 1260.74 -121 1200 7681 13174.4 7129.37 -1004.56 -122 1210 7680 12256.4 7516.42 -1409.49 -123 1220 7679 10171.4 3790.12 -159.683 -124 1230 7678 9174.5 2434.13 1389.01 -125 1240 7677 9476.24 -848.039 1676.69 -126 1250 7676 14473.9 2221.22 -762.81 -127 1260 7675 16545.5 2768.85 -42.6202 -128 1270 7674 11941.7 215.213 -10.5048 -129 1280 7673 9847.91 2378.12 19.3048 -130 1290 7672 -783.145 -2599.17 971.777 -131 1300 7671 -3976.69 -4272.97 1844.83 -132 1310 7670 -4962.81 -2363.06 -6128.58 -133 1320 7669 -2655.43 694.695 -5940.59 -134 1330 7668 -93.9814 -128.149 -3900.37 -135 1340 7667 571.598 3063.24 -19.9544 -136 1350 7666 -3428.57 7403.62 1950.71 -137 1360 7665 -8958.94 3430.97 3654.66 -138 1370 7664 -13388.4 -820.644 -2343.57 -139 1380 7663 -10557.8 -302.95 -2537.07 -140 1390 7662 -12440.3 976.106 186.691 -141 1400 7661 -10839.4 -2640.4 5794.46 -142 1410 7660 -8534.81 846.675 4068.91 -143 1420 7659 -2684.62 2890.72 4458.45 -144 1430 7658 450.576 1111.31 3020.35 -145 1440 7657 -2472.56 3892.32 -226.848 -146 1450 7656 1078.31 6665.22 -2797.28 -147 1460 7655 -579.426 4659.19 -2830.11 -148 1470 7654 -2958 6583.48 -3310.73 -149 1480 7653 -3455.56 6452.86 -2900.24 -150 1490 7652 434.771 9957.8 -5562.19 -151 1500 7651 -778.882 7487.44 -5434.58 -152 1510 7650 -6290.13 7411.12 -3766.9 -153 1520 7649 -5886.88 8110.17 -819.686 -154 1530 7648 -3954.81 6381.18 2714.66 -155 1540 7647 1076.43 1435.85 2389.66 -156 1550 7646 881.933 845.441 2198.4 -157 1560 7645 3380.98 -4805.09 -289.725 -158 1570 7644 8390.39 -10339.6 -2306.6 -159 1580 7643 11110.1 -12858.3 109.284 -160 1590 7642 8756.98 -8196.13 3321.19 -161 1600 7641 2451.22 -5862.53 7436.09 -162 1610 7640 851.196 -9960.04 4984.18 -163 1620 7639 916.028 -8465.42 1505.93 -164 1630 7638 1886.21 -5784.88 5617.89 -165 1640 7637 -2210.81 -6631.39 4629.95 -166 1650 7636 -6082.18 -9675.18 3641.34 -167 1660 7635 -8469.3 -7173.78 2533.77 -168 1670 7634 -9467.24 -2913.43 2103.56 -169 1680 7633 -6434.8 4012.11 2552.24 -170 1690 7632 -4493.62 8139.46 -3318.06 -171 1700 7631 477.281 8423.76 -4133.14 -172 1710 7630 -1210.94 8429.48 1236.44 -173 1720 7629 1249.92 7705.62 588.287 -174 1730 7628 1842.57 4892.31 -380.159 -175 1740 7627 3867.59 6743.42 -377.356 -176 1750 7626 644.935 3526.13 -1023.39 -177 1760 7625 -4800.08 767.612 786.226 -178 1770 7624 -3845.21 1076.62 2599.91 -179 1780 7623 1513.29 593.794 3853.72 -180 1790 7622 1896.89 -723.89 4809.96 -181 1800 7621 3683.43 -3834.21 1362.06 -182 1810 7620 5296.62 570.948 -227.575 -183 1820 7619 6805.58 3070.49 699.963 -184 1830 7618 3960.71 242.393 -1253.07 -185 1840 7617 -266.521 -2744.99 -7958.22 -186 1850 7616 -673.877 -1232.58 -10856.1 -187 1860 7615 24.6036 -93.7201 -12892.3 -188 1870 7614 4408.77 -2056.47 -8391.8 -189 1880 7613 3931.1 -1083.2 -7799.48 -190 1890 7612 -2728.6 704.979 -5718.83 -191 1900 7611 -7742.93 -1449.15 168.991 -192 1910 7610 -7340.2 2972.01 3792.69 -193 1920 7609 -2276.33 7193.54 4771.88 -194 1930 7608 -4951.75 8104.55 5504.13 -195 1940 7607 365.568 10121.7 6913.62 -196 1950 7606 3120.72 10333.4 3841.73 -197 1960 7605 1724.12 7686.37 -589.467 -198 1970 7604 2925.09 5665.38 -1665.06 -199 1980 7603 743.321 11612.4 -60.5255 -200 1990 7602 -328.155 11613.2 -432.873 -80000 200 -1 0 8001 383542 375945 381079 -2 10 8000 223917 219479 225856 -3 20 7999 116292 122016 117025 -4 30 7998 75269.3 84058.9 76382.2 -5 40 7997 57158.5 62314.7 56040.4 -6 50 7996 39318 41502 44171.2 -7 60 7995 24064.9 28004.8 34663.3 -8 70 7994 14055 21912.4 26175.8 -9 80 7993 10898.9 16633.2 16948.3 -10 90 7992 2862.61 9797.05 11028 -11 100 7991 -1867.74 10117.1 6871.5 -12 110 7990 -3297.27 6044.07 3062.19 -13 120 7989 -5432.42 -2915.66 3499.78 -14 130 7988 -2120.43 -3232.24 4231.08 -15 140 7987 -354.532 -6438.3 5102.73 -16 150 7986 -1543.09 -8773.46 4472.91 -17 160 7985 2542.79 -11386.8 7662.01 -18 170 7984 8701.27 -10480.4 8491.86 -19 180 7983 8992.26 -9660.64 7254.03 -20 190 7982 6347.9 -5932.57 2665.21 -21 200 7981 92.9773 -1045.49 298.99 -22 210 7980 619.863 -415.909 -409.232 -23 220 7979 4866.34 -1920.39 3103.88 -24 230 7978 6355.48 -5808.23 3752.26 -25 240 7977 -875.765 -7642.6 504.148 -26 250 7976 -3923.19 -4849.26 -1994.35 -27 260 7975 -763.612 -422.358 -615 -28 270 7974 1108.95 4653.86 3561.51 -29 280 7973 3942.08 5655.52 11095.3 -30 290 7972 5403.91 1853.24 9957.23 -31 300 7971 4118.2 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-135 1340 7867 -261.043 3551.07 -574.144 -136 1350 7866 -3336.59 6186.55 614.674 -137 1360 7865 -8637.37 1837.3 2145.32 -138 1370 7864 -12831.3 -1837.85 -3049.9 -139 1380 7863 -9777.2 -610.501 -3578.51 -140 1390 7862 -12228.6 1249.27 -1252.4 -141 1400 7861 -11411.8 -1991.63 4732.35 -142 1410 7860 -8932.06 1085.33 2968.63 -143 1420 7859 -2186.37 2799.19 3280.17 -144 1430 7858 1908.34 851.909 2765.37 -145 1440 7857 -1023.02 3442.92 86.9808 -146 1450 7856 1208.7 5987.72 -2609.26 -147 1460 7855 -229.577 3947.25 -2579.99 -148 1470 7854 -2696.77 6127.35 -2686.32 -149 1480 7853 -3428.63 6612.87 -1541.55 -150 1490 7852 652.342 10778.8 -3925.39 -151 1500 7851 -662.988 9071.06 -3881.1 -152 1510 7850 -4906.53 9238.95 -2528.92 -153 1520 7849 -4505.66 8389.84 6.57753 -154 1530 7848 -3929.65 6200.19 3261.06 -155 1540 7847 999.729 2081.69 3195.94 -156 1550 7846 1501.65 1421.75 3090.99 -157 1560 7845 3082.27 -3371.02 372.521 -158 1570 7844 8184.34 -9117.68 -1967.07 -159 1580 7843 10940.4 -12449.9 347.672 -160 1590 7842 9107.11 -8051.47 3140.43 -161 1600 7841 3112.34 -5368.49 7445.74 -162 1610 7840 1520.8 -9799.46 5652.7 -163 1620 7839 2153.62 -9398.34 2308.46 -164 1630 7838 2932.49 -7261.02 5634.01 -165 1640 7837 -1688.89 -8163.31 4696.02 -166 1650 7836 -5569.06 -10579.2 2925.33 -167 1660 7835 -8056.22 -7048.83 1376.02 -168 1670 7834 -9574.35 -1955.02 1495.77 -169 1680 7833 -7248.94 5225.85 2241.51 -170 1690 7832 -5723.72 9137.65 -3149.14 -171 1700 7831 -420.727 8799.73 -4626.69 -172 1710 7830 -1545.32 9175.88 1175.41 -173 1720 7829 852.484 7849.52 1468.07 -174 1730 7828 1633.44 4705.03 1268.51 -175 1740 7827 2731.09 6575.94 1507.9 -176 1750 7826 -1260.56 3186.65 372.313 -177 1760 7825 -5960.88 1055.72 1473.03 -178 1770 7824 -3567.63 1701.83 2661.45 -179 1780 7823 2527.36 908.071 4236 -180 1790 7822 2566.41 -1064.5 5730.7 -181 1800 7821 3971.16 -4228.22 2143.42 -182 1810 7820 5527.98 350.046 646.775 -183 1820 7819 6026.7 3792.51 1156.22 -184 1830 7818 3575.56 1403.27 -497.973 -185 1840 7817 609.852 -1714.16 -6920.39 -186 1850 7816 -10.0413 -1580.33 -10214.7 -187 1860 7815 717.106 -1049.2 -12180.1 -188 1870 7814 4574.12 -2560.34 -8238.48 -189 1880 7813 4007.24 -2147.21 -7607.26 -190 1890 7812 -2611.34 -321.218 -5626.66 -191 1900 7811 -7915.29 -3225.99 -225.946 -192 1910 7810 -8124.94 1805.94 2771.88 -193 1920 7809 -3786.3 6984.79 4194.15 -194 1930 7808 -5978.11 8737.56 5918.76 -195 1940 7807 608.66 10942.5 7377.99 -196 1950 7806 3533.29 10881.9 5002.05 -197 1960 7805 1232.44 7511.24 952.037 -198 1970 7804 2624.79 6152.95 -356.728 -199 1980 7803 -20.506 12215.7 1017.7 -200 1990 7802 -1241.55 12114.1 1157.15 -82000 200 -1 0 8201 384373 376191 383439 -2 10 8200 225113 219173 226709 -3 20 8199 117697 121016 116567 -4 30 8198 76329 82991.4 75236.5 -5 40 8197 57981.4 61096.1 55820.2 -6 50 8196 40456.8 40183 44047.8 -7 60 8195 25260.3 26849.1 33851.1 -8 70 8194 15080.9 20560 24414.5 -9 80 8193 11665 16088.7 15454.2 -10 90 8192 2998.63 9401.89 9910.36 -11 100 8191 -1330.35 9393.16 5703.33 -12 110 8190 -2395.46 5930.25 2430.17 -13 120 8189 -4594.45 -1673.45 3629.3 -14 130 8188 -899.979 -1415.55 4422.4 -15 140 8187 586.154 -4618.29 4348.42 -16 150 8186 -1091.1 -7017.49 3669.15 -17 160 8185 1894.22 -10154.5 6915.12 -18 170 8184 7390.91 -10409.3 7399.56 -19 180 8183 7159.44 -10134.5 5369.97 -20 190 8182 5541.96 -6445.94 136.797 -21 200 8181 -555.775 -1017.84 -1720.78 -22 210 8180 -280.605 -743.456 -1840.59 -23 220 8179 3882.52 -3066.92 1664.75 -24 230 8178 5817.66 -5978.31 1720.77 -25 240 8177 -843.698 -7453.29 -687.379 -26 250 8176 -3433.76 -4538.67 -1882.28 -27 260 8175 -515.525 -385.676 42.6625 -28 270 8174 1736.86 4799.2 4226.82 -29 280 8173 4161.51 6655.68 11414.1 -30 290 8172 5098.43 3561.3 9631.24 -31 300 8171 3903.18 -3762.11 8218.08 -32 310 8170 1156.21 -8418.3 9424.3 -33 320 8169 648.225 -8558.32 10816.5 -34 330 8168 2273.04 -10572.9 13088.9 -35 340 8167 1865.59 -8886.2 15895.5 -36 350 8166 9054.5 -5842.95 18071.3 -37 360 8165 12754.9 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630 8138 3780.08 -8980.92 12466.5 -65 640 8137 6403.35 -8374.11 12200 -66 650 8136 6651.69 -7604.69 15494.5 -67 660 8135 2014.35 -5698.67 13494.5 -68 670 8134 -4719.58 -5056.31 10696 -69 680 8133 -4176.4 -7745.18 9519.34 -70 690 8132 -2084.31 -17560.2 7445.22 -71 700 8131 -1145.47 -16326.6 8138.21 -72 710 8130 -419.114 -9805.82 6692.44 -73 720 8129 863.614 -9121.83 7443.34 -74 730 8128 4018.27 -8502.53 7264.72 -75 740 8127 6579.79 -3316.43 1848.47 -76 750 8126 9357.57 -2156.57 -1318.48 -77 760 8125 11355.9 -2608.62 -5435.35 -78 770 8124 11959.9 -1283.57 -6153.67 -79 780 8123 9516.96 -1062.78 -49.472 -80 790 8122 5557.09 -1364.81 -484.207 -81 800 8121 3617.01 -4007.29 -1691.42 -82 810 8120 2986.37 -2962.94 -5567.06 -83 820 8119 3122.98 -2337.29 -7384.13 -84 830 8118 6748.44 -368.184 -4654.44 -85 840 8117 7921.16 1370.05 -3660.75 -86 850 8116 2864.7 4912.32 1484.31 -87 860 8115 2585.7 1337.75 4121.29 -88 870 8114 1762.13 -3374.42 -39.6694 -89 880 8113 2461.55 -2217.75 -4768.42 -90 890 8112 1746.22 -3579.3 -2688.57 -91 900 8111 -2024.46 -9586.49 2747.66 -92 910 8110 -1420.84 -8039.89 3404.88 -93 920 8109 -3279.71 279.263 3895.04 -94 930 8108 2738.64 8214.88 8096.25 -95 940 8107 5589.17 8989.79 6256.69 -96 950 8106 4893.59 5855.28 7761.98 -97 960 8105 6984.27 640.892 5616.12 -98 970 8104 4489.37 -1701.01 7094.95 -99 980 8103 1238.77 872.512 10356.7 -100 990 8102 -706.267 3249.09 7877.23 -101 1000 8101 -3597.87 3602.19 5397.86 -102 1010 8100 107.366 2272.52 6407.63 -103 1020 8099 2534.55 -280.398 2468.13 -104 1030 8098 3415.66 -737.139 -1690.29 -105 1040 8097 4053.35 -2257.04 1305.62 -106 1050 8096 6929.35 -1637.03 785.894 -107 1060 8095 6319.96 -1401.27 4879.9 -108 1070 8094 5805.62 -1893.5 8448.46 -109 1080 8093 6299.89 -2993.08 11846.9 -110 1090 8092 8443.77 -3568.06 12924.5 -111 1100 8091 6027.42 -4806.83 11263.7 -112 1110 8090 5368.92 -3244.08 4357.53 -113 1120 8089 5162.63 2553.59 1059.83 -114 1130 8088 -923.684 5777.39 -3024.19 -115 1140 8087 -454.645 1880.21 -9824.92 -116 1150 8086 2067.86 2978.19 -8356.83 -117 1160 8085 495.571 3832.79 -5821.04 -118 1170 8084 -70.7401 3132.17 -944.635 -119 1180 8083 -4293.42 620.222 3519.24 -120 1190 8082 5410.82 3282.64 1396.9 -121 1200 8081 13251.2 5259.63 -1698.4 -122 1210 8080 12223.7 7103.87 -2430.71 -123 1220 8079 10045.4 4103.87 -851.354 -124 1230 8078 8684.08 1614.03 1148.39 -125 1240 8077 7754.41 -1768.52 1992.4 -126 1250 8076 11663.3 1172.75 -862.239 -127 1260 8075 13411.7 1606.15 -1008 -128 1270 8074 10426.4 -180.335 -427.738 -129 1280 8073 9275.23 1600.08 717.745 -130 1290 8072 -1016.85 -4027.9 1482.51 -131 1300 8071 -3751.63 -5579.68 2854.32 -132 1310 8070 -3771.75 -4169.86 -4562.61 -133 1320 8069 -1745.43 -1418.95 -5180.59 -134 1330 8068 -218.967 -315.416 -3316.77 -135 1340 8067 391.158 3358.76 -23.8187 -136 1350 8066 -2370.82 6595.4 1208.59 -137 1360 8065 -7849.96 2936.18 3155.75 -138 1370 8064 -12106.5 -962.117 -2550.95 -139 1380 8063 -8272.72 306.405 -3912.99 -140 1390 8062 -11425.9 2721.99 -1611.06 -141 1400 8061 -11337.2 -1071.06 4355.11 -142 1410 8060 -9513.31 1051.62 2459.4 -143 1420 8059 -2282.24 2407 2670.32 -144 1430 8058 1980.15 63.3055 2761.22 -145 1440 8057 -925.548 2437.66 722.015 -146 1450 8056 1526.36 4985.89 -1834.03 -147 1460 8055 606.862 2975.4 -1942.83 -148 1470 8054 -2318.98 5481.1 -1564.23 -149 1480 8053 -3210.86 5705.8 1012.93 -150 1490 8052 -67.5624 9998.39 -1586.47 -151 1500 8051 -1412.32 9194.16 -2903.13 -152 1510 8050 -4676.59 9968.48 -2962.81 -153 1520 8049 -4213.94 9061.56 -1354.38 -154 1530 8048 -4035.96 6891.5 1974.38 -155 1540 8047 503.957 2582.77 1697.29 -156 1550 8046 914.86 1130.91 1325.64 -157 1560 8045 3228.46 -4095.3 -2044.76 -158 1570 8044 8970.28 -9892.15 -5268.8 -159 1580 8043 11544.7 -12843.4 -1792.18 -160 1590 8042 9215.2 -8403.63 1947.53 -161 1600 8041 2926.22 -5534.04 7933.28 -162 1610 8040 1013.05 -8788.89 7007.48 -163 1620 8039 1050.53 -7302.34 3470.12 -164 1630 8038 2007.88 -5206.01 5659.27 -165 1640 8037 -2544.02 -6564.25 4982.58 -166 1650 8036 -6235.11 -8885.06 2856.7 -167 1660 8035 -8725.33 -6387.84 1450.32 -168 1670 8034 -9560.04 -1234.77 1027.86 -169 1680 8033 -6899.15 5189.41 1606.15 -170 1690 8032 -5515.62 7847.77 -3776.39 -171 1700 8031 -58.3773 6959.69 -5170.93 -172 1710 8030 -563.301 6857.62 306.658 -173 1720 8029 1752.82 5020.23 532.215 -174 1730 8028 2257.88 2387.7 942.063 -175 1740 8027 2867.43 5546.59 1914.09 -176 1750 8026 -1295.92 3073.03 1725.01 -177 1760 8025 -5912.55 352.918 1869 -178 1770 8024 -4089.83 553.501 2119.99 -179 1780 8023 1611.6 835.509 3538.73 -180 1790 8022 1513.44 134.501 5189.39 -181 1800 8021 3040.06 -2392.03 2342.76 -182 1810 8020 4925.07 1536.28 1301.46 -183 1820 8019 5338.45 4338.78 1741.07 -184 1830 8018 2602.19 1327.9 287.617 -185 1840 8017 -111.307 -2008.3 -5596.99 -186 1850 8016 1.47255 -1266.61 -8887.06 -187 1860 8015 960.303 -780.254 -10079 -188 1870 8014 4555.15 -2225.1 -6560.81 -189 1880 8013 3739.5 -1896.66 -6861.99 -190 1890 8012 -2427.33 211.482 -4482.58 -191 1900 8011 -7307.72 -2098.76 472.831 -192 1910 8010 -6834.71 2758.48 3550.14 -193 1920 8009 -1945.55 7548.35 4802.12 -194 1930 8008 -3935.02 8771.83 5815.5 -195 1940 8007 1801.52 10584.7 6419.76 -196 1950 8006 4012.72 10862 4305.5 -197 1960 8005 1185.53 8180.84 -66.0671 -198 1970 8004 2438.3 6380.58 -1305.89 -199 1980 8003 -247.55 12188.1 -15.6332 -200 1990 8002 -1091.54 12603.9 324.822 -84000 200 -1 0 8401 385878 374997 382271 -2 10 8400 226280 218114 225593 -3 20 8399 118216 119832 115200 -4 30 8398 76236.8 81362 72775.9 -5 40 8397 56675.3 59327.9 53840 -6 50 8396 39569.2 39004.7 43109.1 -7 60 8395 25368.3 26182.2 33867.3 -8 70 8394 15132.6 20554.8 25046.5 -9 80 8393 11689.2 16338.8 15342.2 -10 90 8392 3961.59 10414.1 8571.3 -11 100 8391 -131.238 10293.4 3933.17 -12 110 8390 -1841.75 6352.53 974.484 -13 120 8389 -3714.35 -2228.99 2374.13 -14 130 8388 -383.136 -2892.72 4396.72 -15 140 8387 1091.26 -5342.36 4945.24 -16 150 8386 178.423 -7022.94 4066.32 -17 160 8385 3003.93 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430 8358 -11070.2 8308.05 4674.69 -45 440 8357 -9981.82 4735.81 2022.78 -46 450 8356 -12828.3 2562.83 1455.26 -47 460 8355 -13458.2 7265.49 -1831.09 -48 470 8354 -11146.3 10024.5 -6174.31 -49 480 8353 -10270.3 8053.88 -6606.53 -50 490 8352 -8913.24 5025.48 -9178.96 -51 500 8351 -6431.82 4434.42 -8797.25 -52 510 8350 -2440.39 5273.02 -7898.05 -53 520 8349 1865.8 7395.76 -6651.85 -54 530 8348 1646.97 12021.1 -4125.37 -55 540 8347 969.481 11159.7 184.552 -56 550 8346 -1964.33 8161.61 5739.92 -57 560 8345 -4471.02 5838.32 5824.22 -58 570 8344 -585.399 2014.17 2089.81 -59 580 8343 3756.96 2295.2 2183.3 -60 590 8342 4474.12 412.253 2475.85 -61 600 8341 2054.92 -3900.06 -1844.52 -62 610 8340 5042.15 -8213.1 -1492.18 -63 620 8339 8387.46 -8715.8 4798.38 -64 630 8338 5800.89 -8606.53 11812.8 -65 640 8337 8309.22 -7987.77 11269.5 -66 650 8336 8629.17 -7628.32 14784.5 -67 660 8335 4046.82 -6805.45 13628 -68 670 8334 -3135.96 -6361.81 11593.3 -69 680 8333 -3273.29 -8726.27 10933.2 -70 690 8332 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6665.62 7532.65 -97 960 8305 6919.13 1176.72 5616.66 -98 970 8304 4674.3 -1617.59 6503.27 -99 980 8303 2619.88 730.663 9390.26 -100 990 8302 1294.3 2976.07 7419.49 -101 1000 8301 -1682 3144.62 5906.57 -102 1010 8300 2286.09 2022.18 7126.96 -103 1020 8299 4158.19 -671.822 2448.06 -104 1030 8298 4648.26 -1603.82 -1905.12 -105 1040 8297 5650.73 -2999.27 1027.59 -106 1050 8296 7339.99 -1890.1 402.975 -107 1060 8295 6220.41 -1170.07 4365.37 -108 1070 8294 6123.54 -1884.58 8132.93 -109 1080 8293 6267.46 -3367.23 10730.3 -110 1090 8292 7909.84 -3671.59 12135.7 -111 1100 8291 5836.64 -5356.3 10786 -112 1110 8290 5057.61 -3655.48 4110.82 -113 1120 8289 4869.43 1452.69 740.246 -114 1130 8288 -349.886 5318.24 -4026.55 -115 1140 8287 998.366 1577.55 -9831.98 -116 1150 8286 3211.09 2972.66 -8298.24 -117 1160 8285 1575.83 3660.64 -5690.82 -118 1170 8284 345.38 2926.99 -1020.47 -119 1180 8283 -4484.61 594.127 3038.52 -120 1190 8282 5176.14 3127.49 757.61 -121 1200 8281 12502.4 5616.88 -2116.42 -122 1210 8280 10796.7 7623.89 -1904.85 -123 1220 8279 8530.37 4762.41 -93.4265 -124 1230 8278 7938.4 2041.8 1783.16 -125 1240 8277 8745.95 -2034.56 1858.88 -126 1250 8276 13499.8 844.714 -592.716 -127 1260 8275 15574.6 1384.65 -1144.5 -128 1270 8274 11831.4 -309.422 -901.378 -129 1280 8273 9936.02 1271.92 221.564 -130 1290 8272 -43.1217 -3515.28 1050.36 -131 1300 8271 -2261.67 -4866.61 1715.58 -132 1310 8270 -2123.93 -3327.63 -5929.09 -133 1320 8269 -153.216 -834.607 -5874.08 -134 1330 8268 911.541 -551.914 -4272.2 -135 1340 8267 1251.91 2822.44 -880.248 -136 1350 8266 -1609.9 5847.31 237.858 -137 1360 8265 -7239.74 2254.24 2605.38 -138 1370 8264 -11433 -1750.22 -2507.77 -139 1380 8263 -7243.52 -165.14 -3610.81 -140 1390 8262 -9721.58 2619.19 -1169.11 -141 1400 8261 -9993.75 -1361.13 4729.69 -142 1410 8260 -8776.29 618.7 2306.59 -143 1420 8259 -1548.43 1331.88 2976.01 -144 1430 8258 2782.12 -562.158 3121.04 -145 1440 8257 235.099 1769.06 1271.09 -146 1450 8256 3275.71 5151.77 -1565.07 -147 1460 8255 1763.78 3988.49 -2160.58 -148 1470 8254 -2382.28 6622.73 -1609.04 -149 1480 8253 -4194.3 6945.82 1032.91 -150 1490 8252 -1156.97 10554.6 -2639.58 -151 1500 8251 -1634.03 9688.6 -3682.14 -152 1510 8250 -5138.56 9898.18 -3399.63 -153 1520 8249 -4956.02 8623.33 -733.585 -154 1530 8248 -4933.9 7169.28 2688.12 -155 1540 8247 -556.77 3872.2 2272.41 -156 1550 8246 443.632 2554.46 1906.6 -157 1560 8245 2801.2 -3225.6 -1598.95 -158 1570 8244 8352.41 -9821.7 -4451.74 -159 1580 8243 10715.3 -12958.2 -1331.65 -160 1590 8242 8032.46 -8648.65 2575.18 -161 1600 8241 1894.47 -5427.76 8041.07 -162 1610 8240 462.544 -8437.97 6971.27 -163 1620 8239 1744.84 -6329.74 3365.88 -164 1630 8238 3129.38 -4335.48 5660.52 -165 1640 8237 -1250.64 -5734.8 4874.04 -166 1650 8236 -4639.77 -8346.36 3070.8 -167 1660 8235 -7935.07 -5577.67 1073.58 -168 1670 8234 -9119.67 -768.338 -25.4038 -169 1680 8233 -5991.56 5734.23 243.276 -170 1690 8232 -4859.83 8797.04 -4960.12 -171 1700 8231 872.152 8008.44 -6244.45 -172 1710 8230 970.366 7939.79 -110.11 -173 1720 8229 2874.58 5164.08 866.864 -174 1730 8228 3607.74 3094.52 1490.41 -175 1740 8227 4866.35 6834.19 1979.65 -176 1750 8226 1341.24 4206.19 2258.6 -177 1760 8225 -3820.2 1102.04 2268.34 -178 1770 8224 -2212.05 1118.41 2635.65 -179 1780 8223 2845.9 2183.07 3892.59 -180 1790 8222 1936.79 1343.51 5803.24 -181 1800 8221 3391.98 -1559.32 3531.12 -182 1810 8220 4889.91 1987.47 2470.06 -183 1820 8219 5018.56 4158.69 2124.59 -184 1830 8218 2475.71 697.75 43.4399 -185 1840 8217 -627.418 -2385.52 -5894.51 -186 1850 8216 -201.865 -1008.62 -9139.34 -187 1860 8215 1192.41 -90.3108 -9519.47 -188 1870 8214 5070.02 -984.022 -7153.83 -189 1880 8213 4129.72 -937.243 -8203.69 -190 1890 8212 -2046.24 1209.58 -7121.51 -191 1900 8211 -5720.8 -109.276 -2340.46 -192 1910 8210 -5196.62 4319.14 1927.27 -193 1920 8209 -917.219 7576.84 4851.68 -194 1930 8208 -3229.92 8345.66 6284.23 -195 1940 8207 1885.64 10614 6734.66 -196 1950 8206 4484.31 10600.9 4164.97 -197 1960 8205 2015.95 7704.97 -313.302 -198 1970 8204 3193.05 6161.93 -1277.08 -199 1980 8203 1142.12 11957.9 201.269 -200 1990 8202 544.592 12961.3 674.72 -86000 200 -1 0 8601 386914 373779 380637 -2 10 8600 227447 217514 224367 -3 20 8599 119747 119502 114177 -4 30 8598 77684.4 81386.6 71827.7 -5 40 8597 58200.6 59154.8 53086.9 -6 50 8596 41460.9 38681.5 42782.8 -7 60 8595 27208.2 26491.2 33296.9 -8 70 8594 16295 20712.4 23982.8 -9 80 8593 11870.7 16201.7 14713 -10 90 8592 4286.34 10227.5 8461.94 -11 100 8591 190.395 9563.17 3611.33 -12 110 8590 -1716.44 5535.47 81.5441 -13 120 8589 -3521.77 -2728.52 587.153 -14 130 8588 -1065.54 -3688.31 2994.26 -15 140 8587 -279.941 -5829.17 4191.21 -16 150 8586 -953.358 -7188.76 3022.98 -17 160 8585 2548.16 -8738.96 4506.7 -18 170 8584 7497.14 -8544.74 4486.38 -19 180 8583 7004.63 -8071.92 3861.6 -20 190 8582 5660.37 -4566.49 376.615 -21 200 8581 -362.179 539.016 37.1225 -22 210 8580 -257.429 276.615 188.146 -23 220 8579 2983.59 -2712.65 2606.01 -24 230 8578 5596.56 -5642.05 2039.61 -25 240 8577 347.882 -6305.02 -963.992 -26 250 8576 -752.772 -3147.4 -1842.8 -27 260 8575 2244.3 1214.71 746.334 -28 270 8574 4531.41 5661.58 6336.64 -29 280 8573 7672.92 6483.8 13134.7 -30 290 8572 9502.89 2279.96 11109.5 -31 300 8571 8450.57 -5179.66 8070.2 -32 310 8570 5417.73 -9745.88 8923.16 -33 320 8569 4835.82 -8983.12 11154.2 -34 330 8568 5872.94 -10563.2 14155 -35 340 8567 4849.98 -9473.16 16486.7 -36 350 8566 11522.1 -6285.05 17291.4 -37 360 8565 15248.9 -5067.94 16441.1 -38 370 8564 10588.2 -5069.34 11698.8 -39 380 8563 6645.22 -5377.24 11479.1 -40 390 8562 2062.76 1144.23 9668.7 -41 400 8561 4397.66 4890.85 5734.72 -42 410 8560 -2204.05 4139.31 6127.46 -43 420 8559 -6859.63 5136.93 7050.58 -44 430 8558 -11173.9 7799.74 3417.03 -45 440 8557 -9876.33 4512.68 1707.06 -46 450 8556 -13066.8 2336.16 1449.14 -47 460 8555 -14740.1 6731.19 -2258.5 -48 470 8554 -13408.2 9089.46 -6427.85 -49 480 8553 -12741.9 7514.45 -6861.25 -50 490 8552 -10998.2 4836.88 -8938.42 -51 500 8551 -8154.07 4138.55 -8272.03 -52 510 8550 -4104.98 4639.14 -7643.26 -53 520 8549 752.019 6267.72 -6678.79 -54 530 8548 838.765 10349.2 -3310.79 -55 540 8547 455.149 9599.22 994.523 -56 550 8546 -2100.87 6643.83 6099.32 -57 560 8545 -3927.29 4372.97 5182.6 -58 570 8544 218.574 1149.06 698.632 -59 580 8543 4613.05 1815.51 1370.43 -60 590 8542 5433.04 -400.802 2937.43 -61 600 8541 3176.1 -4421.2 -1125.15 -62 610 8540 6169.55 -8620.88 -1827.06 -63 620 8539 9800.9 -9182.44 3337.68 -64 630 8538 7335.91 -8492.21 10398.4 -65 640 8537 9214.12 -7258.87 10198.5 -66 650 8536 8724.57 -7243.62 13165 -67 660 8535 3853.5 -6321.01 12219.3 -68 670 8534 -3168.91 -6028.63 10524.9 -69 680 8533 -2932.8 -8765.81 10727.9 -70 690 8532 -832.489 -17572.6 8239.31 -71 700 8531 -286.652 -16565.6 6805.4 -72 710 8530 -199.341 -11074.2 4827.51 -73 720 8529 647.179 -10268.5 5757.41 -74 730 8528 4015.4 -9589.79 6631.26 -75 740 8527 6865.51 -4478.75 2973.27 -76 750 8526 9771.32 -4177.75 -1058.27 -77 760 8525 11754 -4892.61 -5983.42 -78 770 8524 12142.4 -3494.18 -7682.93 -79 780 8523 9936.89 -2678.39 -1610.29 -80 790 8522 6103.36 -1971.16 -825.723 -81 800 8521 3248.71 -3452.94 -1794.38 -82 810 8520 832.402 -1889.4 -5515.56 -83 820 8519 806.88 -1706.79 -6322.83 -84 830 8518 4843.82 140.81 -3721.26 -85 840 8517 5313.46 1681.87 -2610.89 -86 850 8516 831.942 4181.91 1972.64 -87 860 8515 648.45 1278.06 4863.69 -88 870 8514 -68.1277 -3212.27 1356.76 -89 880 8513 953.75 -1558.06 -2816.62 -90 890 8512 407.933 -2273.79 -148.423 -91 900 8511 -2828.69 -7304.02 3986.32 -92 910 8510 -1979.72 -6196.75 3393.17 -93 920 8509 -3295.67 1332.44 2884.95 -94 930 8508 1950.68 8412.12 7376.93 -95 940 8507 5559.83 9060 5967.05 -96 950 8506 4092.72 6094.18 6853.34 -97 960 8505 6362.48 264.367 4772.11 -98 970 8504 3813.98 -2138.11 5967 -99 980 8503 1365.37 484.777 9280.56 -100 990 8502 549.072 2885.62 7078.46 -101 1000 8501 -3127.17 3164.72 5926.95 -102 1010 8500 475.522 2094.73 6931.19 -103 1020 8499 2834.8 -248.353 2078.94 -104 1030 8498 3489.89 -798.251 -1971.17 -105 1040 8497 4542.94 -2310.58 944.314 -106 1050 8496 5568.89 -1163.15 -40.3008 -107 1060 8495 4769.29 -65.9406 4149.34 -108 1070 8494 4376.22 -725.191 7634.46 -109 1080 8493 4134.25 -2656.24 10495 -110 1090 8492 5795.77 -2848.2 12066.5 -111 1100 8491 3774.36 -4864.21 10662.8 -112 1110 8490 3584.55 -3548.15 3947.96 -113 1120 8489 4014.83 1624.61 769.469 -114 1130 8488 -1304.59 5246.67 -3155.86 -115 1140 8487 181.169 1351.17 -8278.22 -116 1150 8486 2509.08 3019.25 -6942.8 -117 1160 8485 1045.47 3921.66 -4616.34 -118 1170 8484 -535.086 2907.77 -151.547 -119 1180 8483 -5993.21 1138.8 3772.14 -120 1190 8482 2941.43 3831.36 1990.22 -121 1200 8481 9324.8 5922.54 -638.524 -122 1210 8480 8213.45 8193.52 -945.342 -123 1220 8479 6717.56 5545.56 302.955 -124 1230 8478 6820.15 3341.72 1982.52 -125 1240 8477 6919.86 -145.633 1666.39 -126 1250 8476 10884.6 2438.89 -1499.41 -127 1260 8475 13372.2 2467.89 -2319.21 -128 1270 8474 10435.5 701.848 -1436.02 -129 1280 8473 8915.63 1936.6 311.249 -130 1290 8472 -1598.87 -3109 1079.47 -131 1300 8471 -4265.96 -4583.11 1308.88 -132 1310 8470 -3965.32 -3307.46 -6337.52 -133 1320 8469 -1805.1 -1318.7 -5728.1 -134 1330 8468 -62.3326 -1722.98 -3340.52 -135 1340 8467 391.982 1502.85 -310.019 -136 1350 8466 -2120.94 4265.1 733.957 -137 1360 8465 -7333.83 495.24 2426.8 -138 1370 8464 -11028.9 -3228.12 -2032.94 -139 1380 8463 -6417.13 -622.672 -2929.48 -140 1390 8462 -9175.39 3139.85 -928.364 -141 1400 8461 -9955.59 -513.233 4549.91 -142 1410 8460 -9597.3 1208.27 1885.16 -143 1420 8459 -2437.5 2277.6 2953.56 -144 1430 8458 2350.34 379.713 3430.29 -145 1440 8457 434.934 2792.29 758.501 -146 1450 8456 3367.41 6698.45 -1931.6 -147 1460 8455 1599.05 5682.25 -2047.35 -148 1470 8454 -2579.46 7563.02 -803.463 -149 1480 8453 -4574.06 7613.72 1524.21 -150 1490 8452 -2367.85 10898.3 -3127.34 -151 1500 8451 -2217.85 9760.2 -4376.24 -152 1510 8450 -5594.23 10138 -4311.65 -153 1520 8449 -5404.95 8770.86 -1446.49 -154 1530 8448 -5598.84 7037.37 2653.59 -155 1540 8447 -1058.39 3702.13 1973.11 -156 1550 8446 172.095 2019.05 858.191 -157 1560 8445 2712.96 -4253.56 -2541.24 -158 1570 8444 7632.92 -10882.9 -4947.36 -159 1580 8443 8845.51 -14312.2 -1667.19 -160 1590 8442 5769.69 -10009.5 2075.04 -161 1600 8441 -528.992 -6085.8 7828.41 -162 1610 8440 -1815.38 -8668.78 6814.56 -163 1620 8439 -193.54 -6475.97 3249.13 -164 1630 8438 1482.25 -3754.33 5444.88 -165 1640 8437 -3630.8 -4711.29 4444.01 -166 1650 8436 -6930.13 -7655.55 2594.81 -167 1660 8435 -9094.25 -4841.94 1094.6 -168 1670 8434 -9482.23 25.2511 646.147 -169 1680 8433 -6125.4 6149.92 690.534 -170 1690 8432 -5163.41 9158.92 -4505.48 -171 1700 8431 -34.1906 8598.49 -6057.06 -172 1710 8430 947.933 9067.49 102.838 -173 1720 8429 3118.52 6613.07 1319.06 -174 1730 8428 3602.97 3880.91 1846.61 -175 1740 8427 5046.79 6728.07 2346.82 -176 1750 8426 2084.88 3577.8 2381.09 -177 1760 8425 -2329.05 532.37 2147.52 -178 1770 8424 -398.608 482.69 2636.5 -179 1780 8423 3396.6 1894.28 3879.76 -180 1790 8422 1875.35 1576.08 5902.82 -181 1800 8421 2852.37 -1199.2 4338.26 -182 1810 8420 3643.91 2154.12 3121.52 -183 1820 8419 4398.95 4067.05 2260.9 -184 1830 8418 1911.61 300.916 -41.5434 -185 1840 8417 -797.371 -3884.08 -6005.13 -186 1850 8416 -261.982 -2207.99 -9402.75 -187 1860 8415 1869.03 -1328.87 -9118.44 -188 1870 8414 4917.43 -1674.03 -6066.85 -189 1880 8413 3714.42 -752.796 -7013.75 -190 1890 8412 -3218.99 2061.91 -7209.48 -191 1900 8411 -7441.67 405.124 -3093.49 -192 1910 8410 -7207.65 4215.9 963.708 -193 1920 8409 -3389.01 7095.09 4300.86 -194 1930 8408 -6151.93 7298.09 5924.7 -195 1940 8407 -1162.74 9013.4 6432.84 -196 1950 8406 1624.83 8691.87 3353.4 -197 1960 8405 -592.128 6267.45 -1757.98 -198 1970 8404 1164.2 5401.75 -2670.38 -199 1980 8403 -219.064 11239.3 -611.394 -200 1990 8402 -737.605 12388.2 515.626 -88000 200 -1 0 8801 387255 374587 379041 -2 10 8800 227402 218446 223231 -3 20 8799 118779 119627 113624 -4 30 8798 76228.3 80932.7 71181.3 -5 40 8797 56947.8 58920.9 52105.5 -6 50 8796 41308.7 39397.9 41710.2 -7 60 8795 27240.7 26532.6 32201.9 -8 70 8794 16273.6 20417.6 23092 -9 80 8793 11320.9 16288.7 14035.5 -10 90 8792 3091.43 10671.9 8057.05 -11 100 8791 -956.689 10025.5 3381.85 -12 110 8790 -2553.87 5970.55 232.484 -13 120 8789 -3177.5 -1804.64 1142.97 -14 130 8788 293.146 -2511.28 3375.77 -15 140 8787 829.071 -4688.73 4106.59 -16 150 8786 483.168 -6552.54 3008.33 -17 160 8785 3757.09 -8736.61 4552.88 -18 170 8784 8471.13 -8252.09 4626.81 -19 180 8783 7525.99 -7141.76 4080.75 -20 190 8782 5840.69 -4059.15 515.511 -21 200 8781 396.414 353.557 -72.6373 -22 210 8780 532.972 -206.42 -26.5926 -23 220 8779 3255.45 -2698.54 1613.49 -24 230 8778 5499.29 -4726.19 999.477 -25 240 8777 438.935 -5486.83 -1309.87 -26 250 8776 -1088.87 -2713.34 -1916.94 -27 260 8775 1376.78 857.92 -160.556 -28 270 8774 3562.65 5083.62 4844.02 -29 280 8773 6717.92 5994.14 11889.9 -30 290 8772 8711.57 2317.4 10187.1 -31 300 8771 8339.87 -4882.93 7256.36 -32 310 8770 5923.07 -9657.28 8258.63 -33 320 8769 5763.1 -8875.71 10124.9 -34 330 8768 6580.05 -10820.1 13045.4 -35 340 8767 5148 -10434.2 15286.7 -36 350 8766 11697.7 -7038.42 16570 -37 360 8765 15324.6 -6520.52 16787.6 -38 370 8764 11614.5 -6161.78 12136.7 -39 380 8763 7451.73 -5985.49 11439.1 -40 390 8762 2250.82 -243.271 9661.91 -41 400 8761 4041.8 3224.37 5455.06 -42 410 8760 -2711.37 2608.14 6094.25 -43 420 8759 -7734.99 3798.97 6852.95 -44 430 8758 -12091.2 6845.15 3032.07 -45 440 8757 -10713.1 4004.55 1543.08 -46 450 8756 -14207.1 2755.59 1517.72 -47 460 8755 -15837.7 7391.66 -2128.33 -48 470 8754 -14676.4 9744.27 -6654.58 -49 480 8753 -14225.1 7323.25 -6846.89 -50 490 8752 -11525.6 3727.95 -8121.52 -51 500 8751 -7620.84 3232.34 -7255.92 -52 510 8750 -3313.36 3891.31 -6161.44 -53 520 8749 1058.06 5760.14 -5232.72 -54 530 8748 553.704 9779.24 -1722.13 -55 540 8747 1228.12 8448.75 2311.07 -56 550 8746 -931.788 5336.84 6428.73 -57 560 8745 -2632.86 3127.18 5089 -58 570 8744 1226.55 102.851 668.97 -59 580 8743 4655.81 892.281 303.55 -60 590 8742 4989.46 -1428.35 2031.24 -61 600 8741 2761.52 -5239.43 -1444.92 -62 610 8740 5899.58 -9388.61 -2121.3 -63 620 8739 9956.03 -10322.1 2512.03 -64 630 8738 6659.65 -9988.32 9010.12 -65 640 8737 8360.47 -8379.06 8802.24 -66 650 8736 8550.55 -7696.62 12060.7 -67 660 8735 3972.47 -6939.7 11409.5 -68 670 8734 -2184.94 -6415.45 9767.48 -69 680 8733 -1577.82 -8929.36 9959.45 -70 690 8732 341.911 -17536.3 8107.23 -71 700 8731 1213.84 -16115.7 7032.49 -72 710 8730 1224.24 -11220 4935.43 -73 720 8729 1896.69 -10949.2 5971.51 -74 730 8728 4695.54 -10343 6341.75 -75 740 8727 7757.95 -5077.87 2950.3 -76 750 8726 10693.8 -4131.6 -1486.41 -77 760 8725 11072.2 -4332.55 -6703 -78 770 8724 10810.4 -2853.12 -8847.69 -79 780 8723 8422.33 -2597.48 -2708.61 -80 790 8722 4241.92 -2336.26 -1852.25 -81 800 8721 1773.95 -4295.28 -2216.48 -82 810 8720 -57.6307 -3197.78 -5104.22 -83 820 8719 746.388 -2647.08 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-2905.11 -135 1340 8667 -1208.6 2399.76 -100.655 -136 1350 8666 -3837.49 5721.55 928.81 -137 1360 8665 -8695.8 2074.8 2988.04 -138 1370 8664 -12428.4 -1828.31 -1143.66 -139 1380 8663 -7799.38 960.359 -1812.96 -140 1390 8662 -9667.32 4287.07 -32.5846 -141 1400 8661 -10611.5 493.58 5388.72 -142 1410 8660 -11068.3 1856.21 3316.58 -143 1420 8659 -3467.97 2572.69 3597.91 -144 1430 8658 1389.34 1208.37 3584.83 -145 1440 8657 -453.224 3965.29 780.252 -146 1450 8656 2730.06 7186.22 -1588.06 -147 1460 8655 199.592 5879.63 -1837.1 -148 1470 8654 -3946.82 7501.81 -1228.64 -149 1480 8653 -5554.42 7218.32 874.62 -150 1490 8652 -3085.57 10193.1 -3793.28 -151 1500 8651 -2659.25 8913.67 -4460.76 -152 1510 8650 -5629.29 8970.55 -4748.17 -153 1520 8649 -5488.76 7574.51 -2347.8 -154 1530 8648 -5562.12 6704.04 1423.64 -155 1540 8647 -1639.95 4708.97 1020.06 -156 1550 8646 -361.827 3501.65 158.809 -157 1560 8645 2496.47 -3040.27 -2415.45 -158 1570 8644 7250 -10289.3 -4331.38 -159 1580 8643 8659.96 -14415.1 -1803.66 -160 1590 8642 5100.87 -10859.3 2175.43 -161 1600 8641 -1249.91 -7149.71 7760.84 -162 1610 8640 -2735.13 -9803.87 7027.68 -163 1620 8639 -905.638 -7641.57 2633.59 -164 1630 8638 269.76 -4663.89 4297.69 -165 1640 8637 -5035.7 -5623.3 3572.7 -166 1650 8636 -8792.86 -8304.61 2296.97 -167 1660 8635 -10305.3 -5164.83 1392.93 -168 1670 8634 -10405.7 221.076 1070.11 -169 1680 8633 -7262.6 6598.32 990.857 -170 1690 8632 -6269.71 9018.68 -3808.08 -171 1700 8631 -761.563 7749.66 -5390.11 -172 1710 8630 77.5227 8309.47 -132.811 -173 1720 8629 1444.4 6294.12 711.049 -174 1730 8628 1856.66 4399.71 822.952 -175 1740 8627 3991.87 6802.39 2039.67 -176 1750 8626 1726.16 2867.2 2173.46 -177 1760 8625 -2409 -513.977 1502.34 -178 1770 8624 -215.9 -748.116 1308.46 -179 1780 8623 3064.63 413.357 2701.58 -180 1790 8622 1079 -331.905 5020.7 -181 1800 8621 1267.71 -3024.11 3571.99 -182 1810 8620 2407.53 532.926 3136.68 -183 1820 8619 3350 2862.04 2647.15 -184 1830 8618 1542.36 -1327.1 214.414 -185 1840 8617 -148.354 -6045.12 -5783.44 -186 1850 8616 156.993 -3981.34 -9344.38 -187 1860 8615 2572.47 -2779.08 -9305.17 -188 1870 8614 5112.52 -3236.93 -6233 -189 1880 8613 3570.23 -2569.76 -6888.63 -190 1890 8612 -2766.14 645.861 -6768.79 -191 1900 8611 -5883.1 -385.691 -2045.25 -192 1910 8610 -5101.09 3791.49 1967.04 -193 1920 8609 -1873.99 6631.79 5164.02 -194 1930 8608 -5859.87 6843.41 6372.56 -195 1940 8607 -1716.57 8472.57 6293.43 -196 1950 8606 563.215 8644.98 2725.01 -197 1960 8605 -1283.5 6489.89 -2422.51 -198 1970 8604 808.244 5545.28 -3569.72 -199 1980 8603 -364.996 11052.9 -1577.7 -200 1990 8602 -949.53 11966.3 -821.801 -90000 200 -1 0 9001 388871 373550 377606 -2 10 9000 229717 217431 221907 -3 20 8999 121553 118653 113167 -4 30 8998 78687.9 79929.9 70541.9 -5 40 8997 58850.5 57541.8 51662.9 -6 50 8996 42890.1 38685.7 41517 -7 60 8995 29501.8 26087.5 32255.2 -8 70 8994 19253.3 19737.5 23270.2 -9 80 8993 14788.2 16028.3 14270.6 -10 90 8992 6898.69 11090.4 8388.16 -11 100 8991 2519.96 10269.5 3323.57 -12 110 8990 217.46 6404.82 -503.078 -13 120 8989 -137.868 -1252.32 168.449 -14 130 8988 3442 -3279.11 2956.33 -15 140 8987 4218.28 -5686.85 4138.82 -16 150 8986 3967.44 -7246.57 3142.33 -17 160 8985 6748.53 -9602.85 4320.83 -18 170 8984 11378.3 -8141.46 4978.34 -19 180 8983 9914.61 -6360.01 4445.39 -20 190 8982 7319.77 -3043.67 805.755 -21 200 8981 1685.87 1250.36 152.095 -22 210 8980 2184.32 252.185 413.43 -23 220 8979 4951.35 -2799.63 2032.23 -24 230 8978 6626.64 -4699.22 1567.67 -25 240 8977 1232.01 -5532.73 -383.504 -26 250 8976 -988.573 -3367.04 -954.998 -27 260 8975 491.35 604.653 811.181 -28 270 8974 2529.51 5342.38 5597.28 -29 280 8973 5766.14 6904.16 11970.9 -30 290 8972 8486.37 3630.62 10305.8 -31 300 8971 8495.12 -3251.15 7573.04 -32 310 8970 6813.01 -8442.31 8929.59 -33 320 8969 6589.92 -8438.37 10591.3 -34 330 8968 7084 -10704.6 13515.5 -35 340 8967 5255.11 -10780.9 15593.2 -36 350 8966 11816.8 -7510.9 16444.8 -37 360 8965 15316.2 -6484.07 16556 -38 370 8964 11743.7 -6553.57 11657.2 -39 380 8963 7261.18 -5929.03 11304 -40 390 8962 1411.47 -45.1662 9364.81 -41 400 8961 2152.1 2994.36 5190.35 -42 410 8960 -5271.45 2525.6 6249.04 -43 420 8959 -10322.1 3371.66 6982.83 -44 430 8958 -14043.6 5924.05 3840.64 -45 440 8957 -11425.1 2991.12 2074.66 -46 450 8956 -13725.2 2269.75 1908.94 -47 460 8955 -14739.6 6682.33 -2505.78 -48 470 8954 -13445.3 8878.99 -6913.59 -49 480 8953 -13178.1 6863.52 -6849.01 -50 490 8952 -11202.5 3044.38 -8169.29 -51 500 8951 -7579.18 3085.29 -6405.93 -52 510 8950 -3529.34 3197.72 -5435.32 -53 520 8949 1060.72 3838.47 -4553.78 -54 530 8948 426.263 8100.3 -1501.71 -55 540 8947 996.37 6819.33 1760.26 -56 550 8946 -1142.42 3975.45 5523.43 -57 560 8945 -3253.48 2750.05 4711.05 -58 570 8944 65.9089 -554.499 849.88 -59 580 8943 3671.03 -297.693 895.794 -60 590 8942 3624.82 -2076.97 2686.3 -61 600 8941 1473.04 -5722 -901.583 -62 610 8940 4458.55 -10444.5 -1919.98 -63 620 8939 8652.04 -11379.6 2695.7 -64 630 8938 5419.67 -11549.4 8690.28 -65 640 8937 7459.41 -10017.5 8542.26 -66 650 8936 7822.06 -8422.85 12044.1 -67 660 8935 3602.62 -7355.25 11688.9 -68 670 8934 -2203.17 -5698.54 10835.7 -69 680 8933 -1135.13 -7131.75 10663.8 -70 690 8932 1006.4 -15791.3 8533.5 -71 700 8931 1386.3 -15330.7 7224.9 -72 710 8930 934.731 -11005.2 4908.47 -73 720 8929 1183.38 -11059.7 6022.22 -74 730 8928 3173.15 -10820.9 5966.64 -75 740 8927 5599.66 -5368.6 2912.37 -76 750 8926 8061.25 -5228.69 -931.721 -77 760 8925 8324.55 -5227 -5652.77 -78 770 8924 8032.28 -2793.67 -7230.9 -79 780 8923 5304.08 -2224.88 -1912.73 -80 790 8922 1588.98 -1221.6 -1500.77 -81 800 8921 -785.257 -2664.98 -1677.33 -82 810 8920 -1768.49 -2078.17 -4984.06 -83 820 8919 -277.03 -1951.96 -5915.7 -84 830 8918 4181.11 -220.966 -3569.58 -85 840 8917 3803.74 841.044 -1813.5 -86 850 8916 -1059.88 3298.57 2712.14 -87 860 8915 -648.749 1018.62 5867.07 -88 870 8914 -679.856 -3866.78 1687.27 -89 880 8913 568.261 -1697.55 -2738.33 -90 890 8912 293.855 -1505.21 -93.9259 -91 900 8911 -3940.19 -6165.38 4168.61 -92 910 8910 -4090.24 -4859.13 3636.03 -93 920 8909 -6587.86 1309.53 2805.24 -94 930 8908 -2180.65 6930.33 6826.24 -95 940 8907 1116.14 7288.17 5712.65 -96 950 8906 -119.172 5723.58 6683.18 -97 960 8905 2150.62 1264.88 4547.95 -98 970 8904 -489.798 69.98 5300.04 -99 980 8903 -2151.71 2789.61 8286.31 -100 990 8902 -2340.8 4404.32 6722.07 -101 1000 8901 -5588.12 4275.78 6857.14 -102 1010 8900 -1494.41 2626.47 8441.91 -103 1020 8899 1656.05 144.012 3988.55 -104 1030 8898 3179.37 -379.662 251.487 -105 1040 8897 3585.33 -2256.49 1985.49 -106 1050 8896 3910.48 -1214.21 1018.78 -107 1060 8895 3459.47 -78.2072 4853.07 -108 1070 8894 2511.94 -680.013 7995.12 -109 1080 8893 1000.08 -2367.05 10478.9 -110 1090 8892 1899.44 -1802.52 11819.4 -111 1100 8891 407.17 -2844.78 10347.7 -112 1110 8890 779.201 -2491.57 3436.88 -113 1120 8889 1806.58 2110.68 -159.241 -114 1130 8888 -3687.81 5156.17 -4272.29 -115 1140 8887 -2596.25 1687.93 -9273.42 -116 1150 8886 460.113 4172.43 -7826.32 -117 1160 8885 477.075 4427.46 -5587.55 -118 1170 8884 -116.575 2317.92 -1319.75 -119 1180 8883 -4450.98 1010.24 2688.79 -120 1190 8882 4985.66 4293.08 2387.75 -121 1200 8881 11876.2 7000.61 710.147 -122 1210 8880 9930.49 9828.53 521.466 -123 1220 8879 7123.52 7383.3 728.264 -124 1230 8878 6457.31 4958.41 2124.87 -125 1240 8877 6589.47 1761.79 1333.49 -126 1250 8876 10055.9 4716.51 -1615.35 -127 1260 8875 12930.4 4109.34 -2730.16 -128 1270 8874 11436.6 2514.7 -1437.41 -129 1280 8873 9064.58 4101.57 693.25 -130 1290 8872 -1112.05 -1271.18 1583.47 -131 1300 8871 -4648.95 -3593.43 1603.1 -132 1310 8870 -5537.92 -3260.64 -6219.53 -133 1320 8869 -3597.12 -2192.45 -5822.15 -134 1330 8868 -1828.18 -1885.28 -3520.55 -135 1340 8867 -453.956 2156.36 -288.226 -136 1350 8866 -2582.05 5215.23 -31.6391 -137 1360 8865 -7202.28 2518.25 2419.04 -138 1370 8864 -11048.2 -901.716 -1527.48 -139 1380 8863 -6622.31 1353.36 -2310.08 -140 1390 8862 -8713.29 4427.57 -892.473 -141 1400 8861 -9631.44 907.101 4250.77 -142 1410 8860 -9728.91 2213.06 3087.38 -143 1420 8859 -2691.24 2826.57 3733.38 -144 1430 8858 1598.66 1224.23 3766.07 -145 1440 8857 -7.77165 4410.45 514.091 -146 1450 8856 2580.7 8834.08 -2264.5 -147 1460 8855 -525.944 7478.21 -2954.05 -148 1470 8854 -4637.76 8074.89 -2363.76 -149 1480 8853 -5821.27 7770.02 -30.2784 -150 1490 8852 -2379.68 10673.6 -4506.07 -151 1500 8851 -1559.53 8912.24 -4593.2 -152 1510 8850 -4392.01 9018.14 -3880.3 -153 1520 8849 -4609.24 7555.06 -1728.43 -154 1530 8848 -4804.91 6681.18 1726.63 -155 1540 8847 -939.944 4808.48 1445.99 -156 1550 8846 559.75 3449.05 1023.07 -157 1560 8845 3418.38 -2663.6 -1752.97 -158 1570 8844 7648.73 -9148.49 -4359.28 -159 1580 8843 8803.01 -12795 -2137.59 -160 1590 8842 4944.71 -9725.2 1884.18 -161 1600 8841 -1719.13 -6415.22 7728.08 -162 1610 8840 -3646.72 -9677.63 6821.78 -163 1620 8839 -1707.5 -8215.97 2215.32 -164 1630 8838 -345.092 -4830.44 3310.36 -165 1640 8837 -5681.32 -5737.33 2378.39 -166 1650 8836 -8849.31 -8104 1628.14 -167 1660 8835 -10170.5 -4565.88 825.427 -168 1670 8834 -10283.4 353.06 580.853 -169 1680 8833 -7402.83 6693.85 923.172 -170 1690 8832 -6499.15 9050.52 -3702.9 -171 1700 8831 -1360.27 7694.91 -4730.44 -172 1710 8830 233.39 8480.44 -83.6367 -173 1720 8829 2476.88 6693.83 1259.41 -174 1730 8828 3413.73 4868.25 1362.53 -175 1740 8827 5263.23 6910.35 2353.74 -176 1750 8826 2832.49 2795.02 2401.15 -177 1760 8825 -1771.71 -276.322 1749.14 -178 1770 8824 403.489 -420.055 1287.41 -179 1780 8823 3361.42 100.121 2947.04 -180 1790 8822 862.134 -1327.2 5576.28 -181 1800 8821 1270.41 -4516.9 3940.28 -182 1810 8820 2511.18 -357.256 2880.55 -183 1820 8819 3422.18 1911.93 1960.41 -184 1830 8818 1231.75 -2056.04 -517.734 -185 1840 8817 220.516 -6879.57 -6478.7 -186 1850 8816 793.555 -5593.83 -9011.53 -187 1860 8815 3256.23 -4227.83 -7993.66 -188 1870 8814 6030.36 -4330.6 -5056.67 -189 1880 8813 4927.37 -3124.96 -6187.36 -190 1890 8812 -1303.64 267.469 -6393.78 -191 1900 8811 -4668.03 -736.325 -2197.3 -192 1910 8810 -4503.09 3665.41 1987.75 -193 1920 8809 -1246.21 6613.71 4453.41 -194 1930 8808 -5047.79 6761.17 5604.14 -195 1940 8807 -1298.94 8140.39 5756.2 -196 1950 8806 500.719 8244.45 2523.14 -197 1960 8805 -1230.19 5993.56 -2439.11 -198 1970 8804 722.033 4098.11 -3171.15 -199 1980 8803 -573.373 9091.21 -1373.43 -200 1990 8802 -1091.71 10234.8 -913.695 -92000 200 -1 0 9201 394651 371137 376883 -2 10 9200 235110 215860 221303 -3 20 9199 127390 118094 112923 -4 30 9198 85004.9 79610 71048.1 -5 40 9197 65004.4 57742.5 52757.3 -6 50 9196 49242.9 39376.7 42444.9 -7 60 9195 36024.2 27266.3 32692.1 -8 70 9194 25207.7 20881.6 23903.8 -9 80 9193 19842.2 16806.4 15127.8 -10 90 9192 11496.8 11657.4 9644.64 -11 100 9191 6682.01 10750.4 4835.47 -12 110 9190 4401.97 6482.51 840.101 -13 120 9189 3856.37 -1318.99 872.563 -14 130 9188 6507.05 -3527.5 3775.8 -15 140 9187 7165.15 -5434.15 5045.64 -16 150 9186 6764.98 -6923.75 3969.32 -17 160 9185 8572.24 -9250.67 5024.93 -18 170 9184 12626.6 -8094.27 5295.39 -19 180 9183 10977.7 -6440.5 4872.67 -20 190 9182 8448.03 -3437.65 882.019 -21 200 9181 2596.15 917.488 -526.883 -22 210 9180 2193.88 -387.868 -758.896 -23 220 9179 4954.76 -3652.2 491.906 -24 230 9178 6457.22 -5056.25 795.673 -25 240 9177 1340.69 -5699.29 -470.017 -26 250 9176 -1118.64 -3514.64 -1098.91 -27 260 9175 960.626 -235.012 485.197 -28 270 9174 2872.84 4117.32 4911.4 -29 280 9173 6202.95 5703.94 11669.4 -30 290 9172 9539.91 2816.82 10288.1 -31 300 9171 9080.89 -3466.81 6957.23 -32 310 9170 7292.3 -8661.14 7849.36 -33 320 9169 6776.6 -8729.28 9524.91 -34 330 9168 7869.96 -11062.6 12707.9 -35 340 9167 6843.12 -10681.1 15050.4 -36 350 9166 12881.3 -7353.71 15688.4 -37 360 9165 15710.9 -6585.6 16138 -38 370 9164 12334.3 -6896.44 11454.4 -39 380 9163 8343.63 -6560.76 11517.9 -40 390 9162 3136.95 -380.492 9767.9 -41 400 9161 4459.09 2500.64 5256.37 -42 410 9160 -3266.08 2231.32 6522.24 -43 420 9159 -8339.41 3135.26 8263.16 -44 430 9158 -11814.8 5228.07 4647.86 -45 440 9157 -9282.78 2290.78 1747.01 -46 450 9156 -11503.8 1789.35 1554.11 -47 460 9155 -12143.8 5948.12 -2673.13 -48 470 9154 -11465.1 7738.17 -7283.76 -49 480 9153 -11671.2 6296.83 -7129.26 -50 490 9152 -10083.9 3140.43 -8262.93 -51 500 9151 -6685.2 3699.74 -6388.1 -52 510 9150 -2449.95 3719.13 -5366.45 -53 520 9149 3027.92 3818.29 -3864.65 -54 530 9148 1926.92 7769.42 -852.307 -55 540 9147 1554.62 6597.46 1691.93 -56 550 9146 -573.976 4151.02 4478.61 -57 560 9145 -3361.71 2955.4 3432.7 -58 570 9144 -310.14 -25.9218 -286.484 -59 580 9143 3542.73 148.268 -388.078 -60 590 9142 3183.62 -1529.97 1640.63 -61 600 9141 1127.41 -5015.66 -1830.71 -62 610 9140 3482.63 -9617.39 -2866.18 -63 620 9139 7194.93 -10525.5 1880.66 -64 630 9138 3532.2 -11013.3 8080.26 -65 640 9137 5660.4 -10012.8 7913.97 -66 650 9136 5221.69 -7946.21 10692.1 -67 660 9135 549.265 -7074.28 10146.6 -68 670 9134 -5111.93 -5112.35 10272.9 -69 680 9133 -4417.26 -6519.99 10598.1 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6388.12 -96 950 9106 -1230.83 5642.73 7613.2 -97 960 9105 825.833 1383.04 5829.29 -98 970 9104 -1955 -4.98074 6465.67 -99 980 9103 -3705.6 2879.36 9360.92 -100 990 9102 -4402.48 4947.85 7227.29 -101 1000 9101 -7688.48 4786.47 6815.15 -102 1010 9100 -3752.03 2700.83 8373.05 -103 1020 9099 -531.097 -458.538 4524.8 -104 1030 9098 598.107 -868.164 790.937 -105 1040 9097 1507.25 -2427.88 2475.63 -106 1050 9096 1929.14 -1231.98 1666.85 -107 1060 9095 689.707 -157.71 5348.62 -108 1070 9094 -189.381 -1339.39 7489.16 -109 1080 9093 -1513.46 -3692.14 9384.37 -110 1090 9092 -941.15 -3251.07 10891.5 -111 1100 9091 -2915.33 -3365.76 9670.08 -112 1110 9090 -3240.14 -2857.21 3156.43 -113 1120 9089 -2325.13 1336.01 -305.776 -114 1130 9088 -7783.38 4045.08 -3911.95 -115 1140 9087 -7196.11 413.099 -8795.89 -116 1150 9086 -4097.78 3305.17 -7007.12 -117 1160 9085 -4198.14 3820.09 -5062.58 -118 1170 9084 -4997.52 1353.51 -1269.7 -119 1180 9083 -9493.54 305.254 2396.69 -120 1190 9082 723.142 3719.35 2341.1 -121 1200 9081 7593.08 5974.72 1273.22 -122 1210 9080 5745.46 8643.56 1242.34 -123 1220 9079 2692.62 6305.56 856.391 -124 1230 9078 1542.85 4557.37 1627.81 -125 1240 9077 2517.14 1773.96 1088.57 -126 1250 9076 5504.03 4343.67 -2216.23 -127 1260 9075 8471.45 4111.8 -3220.81 -128 1270 9074 7762.51 2429 -2013.82 -129 1280 9073 6128.54 3563.76 -100.472 -130 1290 9072 -3405.42 -1650.35 1097.16 -131 1300 9071 -7138.26 -3615.69 1931.2 -132 1310 9070 -7098.11 -3891.16 -5403.32 -133 1320 9069 -4704.26 -2461.64 -5355.08 -134 1330 9068 -2580.37 -2349.23 -3121.18 -135 1340 9067 -848.478 1579.68 -357.846 -136 1350 9066 -2849.97 4730.24 -517.808 -137 1360 9065 -7407.66 2370.17 1490.91 -138 1370 9064 -10927.2 -1205.54 -2571.53 -139 1380 9063 -6604.65 1112.76 -3042.87 -140 1390 9062 -8408.13 4098.86 -1076.4 -141 1400 9061 -9490.68 476.777 4018.17 -142 1410 9060 -8581.47 2120.62 2361.4 -143 1420 9059 -939.067 3152.18 2926.96 -144 1430 9058 3241.62 1386.85 3133.76 -145 1440 9057 1850.95 4620.84 347.513 -146 1450 9056 4140.91 8900.06 -2255 -147 1460 9055 496.931 7691.11 -2917.65 -148 1470 9054 -3444.38 8380.09 -1953.89 -149 1480 9053 -4436.12 8010.51 109.707 -150 1490 9052 -1657.81 10838.7 -4299.07 -151 1500 9051 -558.284 9321.48 -4807.33 -152 1510 9050 -2740.09 9190.11 -4674.78 -153 1520 9049 -3332.54 7711.74 -2329.47 -154 1530 9048 -2835.8 6121.59 1219.21 -155 1540 9047 430.748 4316.08 1266.81 -156 1550 9046 1412.07 3209.01 329.047 -157 1560 9045 4025.44 -2426.08 -2077.79 -158 1570 9044 7932.43 -8654.2 -4001.7 -159 1580 9043 9013.22 -12966.5 -1602.61 -160 1590 9042 5886.79 -10459.5 1871.83 -161 1600 9041 -364.82 -6726.3 7147.08 -162 1610 9040 -2656.02 -9945.02 6091.13 -163 1620 9039 -468.579 -8501.15 1981.55 -164 1630 9038 1050.19 -5878.31 2838.02 -165 1640 9037 -4009.39 -6924.52 1500.53 -166 1650 9036 -6615.34 -8977.83 429.255 -167 1660 9035 -7475.2 -4715.5 -252.91 -168 1670 9034 -7576.2 21.647 -180.702 -169 1680 9033 -4639.35 5760.58 -529.931 -170 1690 9032 -3306.27 8029.97 -4733.76 -171 1700 9031 1741.93 6522.34 -6045.88 -172 1710 9030 3479.39 7294.05 -1455.43 -173 1720 9029 6031.8 6033.29 494.909 -174 1730 9028 7087.81 4303.42 614.519 -175 1740 9027 8868.38 6309.1 1833.71 -176 1750 9026 6330.23 2774.49 1667.47 -177 1760 9025 2012.26 -748.155 1371.48 -178 1770 9024 4550.35 -987.58 789.943 -179 1780 9023 7223.69 -465.328 1955.42 -180 1790 9022 4481.84 -1762 4228.53 -181 1800 9021 4477.64 -4252.23 3258.72 -182 1810 9020 5760.93 -12.6658 2502.23 -183 1820 9019 6966.85 1642.79 2186.38 -184 1830 9018 4519.19 -2235.53 -273.513 -185 1840 9017 3588.55 -6859.8 -6503.11 -186 1850 9016 3451.37 -5220.28 -9019.79 -187 1860 9015 5515.98 -3508.67 -8181.16 -188 1870 9014 8024.59 -3735.06 -5096.86 -189 1880 9013 7401.97 -3034.02 -6075.31 -190 1890 9012 1157.9 -192.776 -6804.01 -191 1900 9011 -2218.22 -564.419 -2260.59 -192 1910 9010 -2020.67 4661.46 2297.99 -193 1920 9009 720.042 7962.73 4951.49 -194 1930 9008 -3124.05 7757.92 5764.24 -195 1940 9007 207.523 8691.15 5412.86 -196 1950 9006 1709.26 9056.36 2531.93 -197 1960 9005 -141.632 6421.87 -2232.19 -198 1970 9004 1757.05 4432.64 -2526.34 -199 1980 9003 105.298 9144.87 -631.052 -200 1990 9002 -374.522 10319.1 -656.701 -94000 200 -1 0 9401 392956 370860 375913 -2 10 9400 233678 215834 220228 -3 20 9399 125611 118289 112106 -4 30 9398 83535.5 79930.9 70533.2 -5 40 9397 63810.5 58518.8 51844.9 -6 50 9396 48011.6 40867 41665.5 -7 60 9395 34678.3 28284.7 32040.7 -8 70 9394 23482.7 21517.2 23099.3 -9 80 9393 18833.8 17397.9 14228.2 -10 90 9392 11810.9 12013.2 8617.45 -11 100 9391 7227.23 11006.2 3371.03 -12 110 9390 4684 7063.18 -107.017 -13 120 9389 3947.11 -1014.24 766.132 -14 130 9388 6080.63 -3570.88 3662.1 -15 140 9387 6641.59 -5584.19 4701.61 -16 150 9386 6190.73 -6890.77 3329.22 -17 160 9385 7607.47 -8659.03 4546.07 -18 170 9384 11700.9 -7353.17 4690.1 -19 180 9383 10353.3 -5627.73 3908.83 -20 190 9382 8485.24 -2621.74 239.388 -21 200 9381 2867.72 1613.08 -1060.91 -22 210 9380 2434.33 156.512 -782.486 -23 220 9379 4909.39 -3842.61 582.294 -24 230 9378 6027.91 -5273.61 843.896 -25 240 9377 522.115 -5430.1 -171.044 -26 250 9376 -2141.33 -2656.31 -928.508 -27 260 9375 31.5188 416.422 367.729 -28 270 9374 2241.4 4423.33 4742.13 -29 280 9373 5692.57 5699.26 11242.7 -30 290 9372 9101.36 2703.91 10069.5 -31 300 9371 8893.42 -3270.35 7248.21 -32 310 9370 7739.27 -8597.36 7787.08 -33 320 9369 7140.32 -8665.61 8975.49 -34 330 9368 7601.99 -11131.8 12562.3 -35 340 9367 6260.03 -10891 14215 -36 350 9366 12053.6 -7321.86 14666.9 -37 360 9365 15199.7 -6376.13 15982.2 -38 370 9364 12223.2 -6377.83 11698.3 -39 380 9363 8107.69 -6597.81 10932.9 -40 390 9362 2539.37 -990.364 9419.95 -41 400 9361 4239.66 1906.96 4680.43 -42 410 9360 -3116.66 2574.54 5815.89 -43 420 9359 -7876.22 3872.76 8352.75 -44 430 9358 -10545.3 6080.59 5023.54 -45 440 9357 -7910.72 3207.61 2001.87 -46 450 9356 -10214 2600.46 1853.44 -47 460 9355 -11211.8 6319.53 -2137.12 -48 470 9354 -10602.9 7615.4 -7073.67 -49 480 9353 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1704.35 -4461.83 2024.48 -76 750 9326 4623.28 -4486.4 -1357.64 -77 760 9325 5187.16 -4637.98 -5831.68 -78 770 9324 3943.95 -2635.13 -7051.86 -79 780 9323 820.577 -2544.32 -1299.41 -80 790 9322 -1918.63 -1065.04 -610.34 -81 800 9321 -4156.72 -1965.7 -944.582 -82 810 9320 -4558.9 -824.975 -3883.73 -83 820 9319 -3653.47 -601.741 -4308.41 -84 830 9318 420.771 756.7 -2774.12 -85 840 9317 987.632 1994.56 -1421.12 -86 850 9316 -2348.89 4182.69 3211.09 -87 860 9315 -752.887 1669.18 5873.79 -88 870 9314 -876.638 -2500.54 2573.41 -89 880 9313 352.993 -445.977 -1301.55 -90 890 9312 454.303 -407.175 1420.14 -91 900 9311 -3903.49 -4813.45 4515.68 -92 910 9310 -4670.06 -3458.56 3936.91 -93 920 9309 -7614.74 2672.54 3843.86 -94 930 9308 -3095.23 7732.82 7859.71 -95 940 9307 23.1274 7817.01 7048.69 -96 950 9306 -382.29 6371.99 8170.65 -97 960 9305 1731 1589.73 6521.87 -98 970 9304 -1615.3 386.119 6989.78 -99 980 9303 -3669.61 3872.29 9635.41 -100 990 9302 -4419.21 6459.47 7022.95 -101 1000 9301 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5397.28 3312.52 -2374.05 -127 1260 9275 7922.22 3294.13 -3445.58 -128 1270 9274 7254.21 1557.86 -2742.61 -129 1280 9273 5350.76 3082.76 -1082.86 -130 1290 9272 -4024.77 -2035.94 219.112 -131 1300 9271 -6951.2 -3933.84 1225.78 -132 1310 9270 -6500.37 -3988.96 -5381.08 -133 1320 9269 -4590.27 -2538.3 -4898.94 -134 1330 9268 -2416.36 -1963.31 -2268.51 -135 1340 9267 -1110.42 2174.57 362.763 -136 1350 9266 -2556.87 4939.83 -139.493 -137 1360 9265 -6119.45 2275.06 1693.28 -138 1370 9264 -9823.01 -1333.4 -2711.75 -139 1380 9263 -5838.41 1078.73 -2700 -140 1390 9262 -7898.67 4077.5 -577.429 -141 1400 9261 -8642.41 785.787 4176.28 -142 1410 9260 -7368.26 1695.05 2217.72 -143 1420 9259 -265.497 2912.22 2725.56 -144 1430 9258 4254.8 2087.07 2435.54 -145 1440 9257 2362.25 5758.6 -304.186 -146 1450 9256 4099.14 9664.32 -2296.94 -147 1460 9255 326.364 8613.41 -3150.2 -148 1470 9254 -3060.52 8889.44 -1635.32 -149 1480 9253 -3995.69 8840.14 31.8955 -150 1490 9252 -1481.31 11401.6 -4442.31 -151 1500 9251 19.8751 9562.36 -4726.11 -152 1510 9250 -2120.53 9566.55 -4178.13 -153 1520 9249 -2793.12 7792.93 -2405.09 -154 1530 9248 -2490.64 6884.07 676.623 -155 1540 9247 100.727 5399.17 356.282 -156 1550 9246 773.014 4159.92 -1059.48 -157 1560 9245 3093.16 -2071.22 -2891.33 -158 1570 9244 6743.71 -8548.91 -4276.01 -159 1580 9243 7749.64 -12690.8 -2216.16 -160 1590 9242 4819.38 -10468.2 1099.99 -161 1600 9241 -529.563 -7015.59 6712.95 -162 1610 9240 -2147.96 -9988.36 6240.21 -163 1620 9239 508.623 -8420.44 2371.05 -164 1630 9238 839.732 -5317.69 2835.79 -165 1640 9237 -4435.66 -6297.52 1409.04 -166 1650 9236 -6825.53 -8735.67 428.304 -167 1660 9235 -7734.47 -4836.97 -482.665 -168 1670 9234 -7723.6 -81.1321 -905.791 -169 1680 9233 -5344.99 5891.5 -1075.09 -170 1690 9232 -4457.47 8297.73 -4914.07 -171 1700 9231 515.019 6725.06 -6190.44 -172 1710 9230 2810.23 7681.06 -1740.89 -173 1720 9229 5853.65 6498.35 472.04 -174 1730 9228 6779.65 4466.93 1448.64 -175 1740 9227 8442.16 6749.29 2976.28 -176 1750 9226 6105.08 3141.21 3152.16 -177 1760 9225 2237.08 -263.844 2917.56 -178 1770 9224 4985.61 -847.504 2032.95 -179 1780 9223 7075.73 -407.127 2893.65 -180 1790 9222 4749.77 -1824.23 4547.41 -181 1800 9221 5504.19 -4368.52 3481.5 -182 1810 9220 7439.92 95.1726 2518.82 -183 1820 9219 7514.78 1818.11 1854.23 -184 1830 9218 4280.73 -2067.82 -90.5371 -185 1840 9217 3134.78 -7040.02 -5597.53 -186 1850 9216 3052.35 -5187.16 -8842.5 -187 1860 9215 4807.32 -3317.24 -8619.16 -188 1870 9214 6664.4 -3136.31 -5197.64 -189 1880 9213 6332.3 -1751.97 -5424.45 -190 1890 9212 243.028 1328.35 -5758.48 -191 1900 9211 -3015.26 686.779 -1415.3 -192 1910 9210 -2104.99 5027.23 2650.25 -193 1920 9209 289.519 8166.67 5142.17 -194 1930 9208 -3737.2 8157.67 5870.17 -195 1940 9207 -19.953 9226.78 5150.54 -196 1950 9206 1633.33 9432.34 1536.66 -197 1960 9205 -17.1691 6679.01 -3073.76 -198 1970 9204 982.903 4486.61 -3309.11 -199 1980 9203 -1564.99 8925.42 -1198.25 -200 1990 9202 -1808.34 10248.7 -1120.42 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270 9574 2812.69 4073.94 2850.73 -29 280 9573 6283.71 5238.88 9409.62 -30 290 9572 8890.55 2034.94 8658.79 -31 300 9571 8927.74 -4208.5 6551.67 -32 310 9570 8433.38 -9280.43 7266.45 -33 320 9569 8291.61 -9616.92 8176.91 -34 330 9568 9033.36 -12279 11639.2 -35 340 9567 7421.08 -11936.6 13040.1 -36 350 9566 11958.7 -9028.49 13494 -37 360 9565 14343.3 -7926.22 14968.7 -38 370 9564 11311.9 -7748.99 10948.9 -39 380 9563 7389.11 -7614.92 10430.3 -40 390 9562 2176.74 -1640.41 9363.48 -41 400 9561 4027.43 1925.41 4815.62 -42 410 9560 -3455.81 2562.13 6310.89 -43 420 9559 -8294.08 3495.3 8827.56 -44 430 9558 -10937.9 5956.8 5300.81 -45 440 9557 -9043.2 3845.66 1770.11 -46 450 9556 -11280.7 3364.65 1667.31 -47 460 9555 -12485.5 6679.25 -2331.66 -48 470 9554 -12101.4 7851.83 -6917.83 -49 480 9553 -12039.2 7131.24 -7052.95 -50 490 9552 -10243.5 4003.35 -7530.53 -51 500 9551 -6437.81 4601.23 -5358.18 -52 510 9550 -2054.26 4182.73 -3820.3 -53 520 9549 1991.43 3659.67 -2728.5 -54 530 9548 155.979 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-156 1550 9446 636.144 3011.06 -2027.9 -157 1560 9445 2812.47 -2731.25 -3837.49 -158 1570 9444 6564.09 -8810.71 -4579.5 -159 1580 9443 8361.31 -13122 -2520.94 -160 1590 9442 5588.95 -10896.2 394.576 -161 1600 9441 175.748 -7732.87 6544.67 -162 1610 9440 -1436.3 -10379.9 5966.09 -163 1620 9439 1061.65 -8372.17 1629.74 -164 1630 9438 918.022 -5118.14 1975.81 -165 1640 9437 -4799.93 -6040.78 806.444 -166 1650 9436 -7714.41 -7933.64 -12.7404 -167 1660 9435 -8293.61 -3752.59 -504.848 -168 1670 9434 -7811.29 1043.11 -1074.8 -169 1680 9433 -5010.95 6291.52 -1378.86 -170 1690 9432 -3491.4 8093.26 -4684.13 -171 1700 9431 1509.34 6418.65 -5460.34 -172 1710 9430 3418.32 7150.22 -721.455 -173 1720 9429 5777.84 6330.18 1681.5 -174 1730 9428 6009.11 4263.95 2807.08 -175 1740 9427 8158.89 6351.3 4306.65 -176 1750 9426 6006 3057.18 4340.49 -177 1760 9425 1401.83 -129.313 3832.07 -178 1770 9424 3755.94 -857.274 3022.43 -179 1780 9423 6433.05 -542.781 3597.43 -180 1790 9422 4188.23 -1913.8 5231.03 -181 1800 9421 4902.38 -4383.51 3759.94 -182 1810 9420 6987.57 -78.1641 3027.89 -183 1820 9419 7575.81 1728.82 2277.57 -184 1830 9418 4426.92 -1516.42 -51.2082 -185 1840 9417 2971.83 -6277.83 -5003.03 -186 1850 9416 2529.28 -4423.93 -8524.64 -187 1860 9415 3642.64 -2374.52 -8598.99 -188 1870 9414 5347.44 -2009.72 -4877.35 -189 1880 9413 5254 -524.232 -5144.47 -190 1890 9412 -1453.23 2209.33 -5239.57 -191 1900 9411 -4838.18 1031.9 -1154.54 -192 1910 9410 -4243.23 5226.86 2395.28 -193 1920 9409 -1261.67 8738.28 3691.1 -194 1930 9408 -3961.64 9446.38 4730.04 -195 1940 9407 684.845 10526.8 4387.37 -196 1950 9406 2114.49 10199.7 969.326 -197 1960 9405 -24.6385 7006.12 -3320.27 -198 1970 9404 558.755 5581.66 -3596.73 -199 1980 9403 -2568.32 9615.36 -1615.87 -200 1990 9402 -2333 10130.1 -1498.62 -98000 200 -1 0 9801 396125 370615 374659 -2 10 9800 236754 215457 219392 -3 20 9799 128170 117699 111739 -4 30 9798 85348.9 79015.3 69796.4 -5 40 9797 65346.6 57610.5 50720.7 -6 50 9796 49486.8 40410.8 40566.8 -7 60 9795 36285.3 28021.9 32417.6 -8 70 9794 25758.9 21409.3 24524.1 -9 80 9793 21228.2 16822.9 15628.3 -10 90 9792 13485.7 11580.4 9614.42 -11 100 9791 8288.71 10409.8 4091.91 -12 110 9790 5923.78 6928.42 443.559 -13 120 9789 5935.14 -189.393 678.199 -14 130 9788 6591.58 -2910.89 3672.57 -15 140 9787 5925.53 -5589.12 4641.14 -16 150 9786 5083.23 -6858.42 2786.15 -17 160 9785 7011.89 -8225.95 4234.99 -18 170 9784 11059.2 -6832.39 4936.09 -19 180 9783 8846.75 -5314.25 4130.09 -20 190 9782 6904.13 -1917.43 -53.604 -21 200 9781 1476.1 3030.1 -1517.84 -22 210 9780 -42.4699 2466.78 -968.989 -23 220 9779 2068.36 -887.714 466.316 -24 230 9778 3993.71 -2991.69 1848.81 -25 240 9777 -131.277 -3254.07 1007.27 -26 250 9776 -2790.51 -2157.86 -982 -27 260 9775 -1194.53 168.855 -612.329 -28 270 9774 1414.62 4383.61 3027.13 -29 280 9773 4714.86 6127.84 9357.94 -30 290 9772 6870.64 3120.73 9270.02 -31 300 9771 7136.63 -2650.06 7647.6 -32 310 9770 7208.02 -8133.83 8587.37 -33 320 9769 7611.4 -9109.96 9268.65 -34 330 9768 8281.14 -11706.4 12367.4 -35 340 9767 6767.02 -11678 13489.6 -36 350 9766 11205.6 -8645.55 13338.1 -37 360 9765 13772.7 -7575.1 14330.6 -38 370 9764 11310.5 -6830.86 10124.1 -39 380 9763 7906.87 -7117.51 9652.18 -40 390 9762 3164.75 -1803.61 9402.72 -41 400 9761 5133.71 1593.66 5102.7 -42 410 9760 -3019.21 2607.49 6876.56 -43 420 9759 -8177.17 3856.13 9816.98 -44 430 9758 -10379.3 6302.21 6252.39 -45 440 9757 -8045.09 4164.12 2403.53 -46 450 9756 -10096.9 4086.75 2131.51 -47 460 9755 -11580.7 7672.47 -2199.03 -48 470 9754 -11218.5 8161.03 -6458.74 -49 480 9753 -11318.3 7961.16 -5952.64 -50 490 9752 -9278.21 5290.74 -6320.96 -51 500 9751 -5215.08 5830.57 -4273.7 -52 510 9750 -229.405 5045.44 -2743.34 -53 520 9749 4321.83 4471.15 -1306.04 -54 530 9748 2008.09 7540.17 1191.62 -55 540 9747 1009.83 6063.16 3049.27 -56 550 9746 -951.852 3592.78 5605.51 -57 560 9745 -3241.71 1743.68 4206.52 -58 570 9744 794.926 -1804.33 -510.947 -59 580 9743 3552.76 -1663.61 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8588.68 -112 1110 9690 -6159.28 -3438.78 2054.29 -113 1120 9689 -6190.09 978.686 -1391.36 -114 1130 9688 -11182.7 4542.25 -5041.16 -115 1140 9687 -9814.71 1272.65 -9002.01 -116 1150 9686 -6526.49 3491.2 -6902.98 -117 1160 9685 -6504.32 3576.67 -5540.22 -118 1170 9684 -6819.32 978.908 -2917.16 -119 1180 9683 -10164.2 -4.07219 654.171 -120 1190 9682 -1214.62 3123.08 1572.86 -121 1200 9681 4982.45 4345.89 1330.14 -122 1210 9680 3895.08 5845.39 2532.2 -123 1220 9679 310.181 3209.95 2637.61 -124 1230 9678 -1533.56 1907.6 2560.22 -125 1240 9677 329.962 -408.941 1674.59 -126 1250 9676 3297.4 2743.05 -2273.41 -127 1260 9675 6084.84 2605.32 -3553.61 -128 1270 9674 5620.06 479.048 -2892.57 -129 1280 9673 3728.2 1522.17 -129.983 -130 1290 9672 -4618.9 -2944.84 1188.8 -131 1300 9671 -7074.33 -3636.01 2014.3 -132 1310 9670 -7650.88 -3081.9 -4406.05 -133 1320 9669 -5599.82 -1620.63 -4005.45 -134 1330 9668 -3242.15 -1827.12 -2543.75 -135 1340 9667 -1884.45 2209.95 -322.258 -136 1350 9666 -4198.58 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247.458 -7694.14 6792.16 -162 1610 9640 -547.522 -10315 6258.74 -163 1620 9639 1685.88 -8754.51 2052.28 -164 1630 9638 883.435 -5594.86 2375.74 -165 1640 9637 -4245.64 -6685.81 913.198 -166 1650 9636 -6503.98 -8747.32 -498.454 -167 1660 9635 -7195.56 -5184.24 -1440.04 -168 1670 9634 -7048.6 243.553 -2323.51 -169 1680 9633 -4416.11 5250.78 -2393.15 -170 1690 9632 -2930.24 6570.13 -4916.19 -171 1700 9631 1701.07 5353.49 -5110.51 -172 1710 9630 3758.71 6130.41 -50.9598 -173 1720 9629 6366.74 5711.08 2045.43 -174 1730 9628 6883.42 3902.8 2672.99 -175 1740 9627 8868.2 6299.35 3615.61 -176 1750 9626 6368.23 3002.78 3616.91 -177 1760 9625 1812.76 -17.1449 3165.57 -178 1770 9624 4390.45 -930.439 2516.41 -179 1780 9623 6427.91 -560.594 2809.53 -180 1790 9622 3759.04 -1064.1 4171.99 -181 1800 9621 4193.51 -3080.11 3221.5 -182 1810 9620 6359.89 1075.89 2915.7 -183 1820 9619 7002.84 2428.03 1959.36 -184 1830 9618 3373.37 -1368 -399.007 -185 1840 9617 1620.78 -6428.63 -5485.94 -186 1850 9616 1116.34 -4548.84 -8967.05 -187 1860 9615 2518.4 -2810.93 -9207.8 -188 1870 9614 4104.14 -2775.73 -4994.84 -189 1880 9613 4370.52 -1281.68 -4597.95 -190 1890 9612 -1342.21 1960.75 -4851.21 -191 1900 9611 -5316.92 1186.88 -1573.83 -192 1910 9610 -5318.56 5617.23 1692.53 -193 1920 9609 -2314.02 8970.78 2754.02 -194 1930 9608 -5153.94 9120.66 3599.41 -195 1940 9607 -468.904 10706.7 3240.81 -196 1950 9606 1684.34 10865.3 579.765 -197 1960 9605 -275.842 8035.68 -3627.74 -198 1970 9604 -109.616 6494.51 -4934.5 -199 1980 9603 -2594.04 10301.9 -2639.4 -200 1990 9602 -1939.22 10786.8 -2363.1 -100000 200 -1 0 10001 395176 370916 374014 -2 10 10000 236251 215129 218856 -3 20 9999 128051 116500 110847 -4 30 9998 85423.5 77950.6 69288.6 -5 40 9997 65438.5 56199.2 50420.4 -6 50 9996 49692.4 40002.2 39923.3 -7 60 9995 36776.7 28181.4 32559.8 -8 70 9994 26558.7 21441.1 25349.4 -9 80 9993 22040.9 17074.7 15805.4 -10 90 9992 14211.8 11871.8 9559.81 -11 100 9991 8917.62 10621.4 4121.46 -12 110 9990 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-5751.77 1623.42 -2127.05 -192 1910 9810 -5641.41 6444.67 1246.83 -193 1920 9809 -2450.36 9240.04 2340.72 -194 1930 9808 -4637.92 9122.96 3211.54 -195 1940 9807 -426.827 11151.3 3307.03 -196 1950 9806 961.088 11393.6 830.586 -197 1960 9805 -1056.09 8363.03 -3556.04 -198 1970 9804 -316.952 7184.06 -4610.36 -199 1980 9803 -3105.54 10198.7 -2248.42 -200 1990 9802 -2595.17 10483.5 -2806.51 diff --git a/examples/KAPPA/profile.1Feb14.langevin.g++.8 b/examples/KAPPA/profile.1Feb14.langevin.g++.8 deleted file mode 100644 index 72503ac4d0..0000000000 --- a/examples/KAPPA/profile.1Feb14.langevin.g++.8 +++ /dev/null @@ -1,423 +0,0 @@ -# Spatial-averaged data for fix 2 and group all -# Timestep Number-of-bins -# Bin Coord Ncount v_temp -12000 20 - 1 0.025 325.72 1.64967 - 2 0.075 336.14 1.57143 - 3 0.125 351.41 1.49028 - 4 0.175 367.23 1.4008 - 5 0.225 377.25 1.34905 - 6 0.275 393.92 1.28404 - 7 0.325 416.16 1.25562 - 8 0.375 428.61 1.18506 - 9 0.425 449.84 1.15109 - 10 0.475 454.33 1.10504 - 11 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0.375 436.76 1.17996 - 9 0.425 450.64 1.1196 - 10 0.475 455.68 1.10583 - 11 0.525 458.29 1.05545 - 12 0.575 457.2 1.07045 - 13 0.625 446.7 1.12193 - 14 0.675 430.91 1.17483 - 15 0.725 417.07 1.21866 - 16 0.775 405.2 1.28002 - 17 0.825 391.98 1.30686 - 18 0.875 380.9 1.35056 - 19 0.925 346.54 1.45051 - 20 0.975 311.52 1.61127 -17000 20 - 1 0.025 322.65 1.59635 - 2 0.075 334.55 1.51093 - 3 0.125 366.63 1.43268 - 4 0.175 376.34 1.37509 - 5 0.225 385.74 1.32906 - 6 0.275 407.31 1.28187 - 7 0.325 412.93 1.24268 - 8 0.375 427.54 1.18816 - 9 0.425 443.8 1.13546 - 10 0.475 468.4 1.09447 - 11 0.525 461.55 1.06145 - 12 0.575 452.26 1.08333 - 13 0.625 445.05 1.12301 - 14 0.675 431.68 1.15201 - 15 0.725 420.66 1.20679 - 16 0.775 398.93 1.27609 - 17 0.825 380.75 1.33594 - 18 0.875 385.16 1.35078 - 19 0.925 352.25 1.44493 - 20 0.975 325.82 1.55642 -18000 20 - 1 0.025 311.29 1.67434 - 2 0.075 336.43 1.52801 - 3 0.125 357.54 1.48577 - 4 0.175 375.81 1.3984 - 5 0.225 385.52 1.3574 - 6 0.275 404.85 1.2797 - 7 0.325 420.67 1.21478 - 8 0.375 434.84 1.15935 - 9 0.425 438.74 1.11868 - 10 0.475 450.87 1.10732 - 11 0.525 456.93 1.0503 - 12 0.575 454.31 1.08751 - 13 0.625 447.68 1.13485 - 14 0.675 433.48 1.1882 - 15 0.725 425.3 1.2486 - 16 0.775 405.55 1.29208 - 17 0.825 387.18 1.34142 - 18 0.875 369.97 1.37561 - 19 0.925 358.64 1.47414 - 20 0.975 344.4 1.53819 -19000 20 - 1 0.025 324.37 1.58311 - 2 0.075 337.6 1.51044 - 3 0.125 357.95 1.44619 - 4 0.175 361.06 1.4015 - 5 0.225 382.24 1.34526 - 6 0.275 401.55 1.29526 - 7 0.325 421.25 1.24305 - 8 0.375 432.6 1.18384 - 9 0.425 447.98 1.13928 - 10 0.475 462.78 1.09575 - 11 0.525 466.42 1.0576 - 12 0.575 460.93 1.09741 - 13 0.625 448 1.14828 - 14 0.675 434.07 1.19009 - 15 0.725 421.12 1.23345 - 16 0.775 399.99 1.31268 - 17 0.825 383.47 1.33878 - 18 0.875 361.46 1.42117 - 19 0.925 354.9 1.47103 - 20 0.975 340.26 1.50858 -20000 20 - 1 0.025 313.72 1.6487 - 2 0.075 336.75 1.52299 - 3 0.125 353.35 1.4565 - 4 0.175 378.45 1.36805 - 5 0.225 390.44 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0.125 351.29 1.47358 - 4 0.175 364.89 1.41907 - 5 0.225 382.78 1.35585 - 6 0.275 410.56 1.25973 - 7 0.325 420.32 1.23086 - 8 0.375 432.54 1.17746 - 9 0.425 449.32 1.1115 - 10 0.475 462.75 1.05462 - 11 0.525 469.36 1.05271 - 12 0.575 466.72 1.05664 - 13 0.625 456.66 1.1164 - 14 0.675 434.41 1.20663 - 15 0.725 415.75 1.25433 - 16 0.775 397.42 1.32091 - 17 0.825 379.97 1.39402 - 18 0.875 370.84 1.41237 - 19 0.925 346.42 1.49635 - 20 0.975 324.49 1.59137 -25000 20 - 1 0.025 318.4 1.62872 - 2 0.075 328.59 1.57486 - 3 0.125 351.33 1.47595 - 4 0.175 371.95 1.41797 - 5 0.225 391.28 1.36043 - 6 0.275 403.08 1.28398 - 7 0.325 419.93 1.20229 - 8 0.375 437.64 1.17621 - 9 0.425 447.94 1.12521 - 10 0.475 464.74 1.08712 - 11 0.525 469.5 1.05418 - 12 0.575 458.54 1.08099 - 13 0.625 442.02 1.13498 - 14 0.675 433.2 1.18596 - 15 0.725 419.23 1.23539 - 16 0.775 397.05 1.32264 - 17 0.825 385.88 1.35514 - 18 0.875 375.73 1.38265 - 19 0.925 349.77 1.51549 - 20 0.975 334.2 1.57718 -26000 20 - 1 0.025 307.76 1.61816 - 2 0.075 335.86 1.53527 - 3 0.125 349.95 1.50998 - 4 0.175 376.36 1.40133 - 5 0.225 394.11 1.33504 - 6 0.275 407.91 1.26943 - 7 0.325 425.05 1.21677 - 8 0.375 435.63 1.17553 - 9 0.425 448.78 1.11418 - 10 0.475 463.5 1.07816 - 11 0.525 470.27 1.05075 - 12 0.575 460.47 1.07669 - 13 0.625 437.9 1.14479 - 14 0.675 431.91 1.18037 - 15 0.725 414.22 1.25406 - 16 0.775 402 1.2881 - 17 0.825 391.85 1.35238 - 18 0.875 360.6 1.41575 - 19 0.925 347.03 1.46573 - 20 0.975 338.84 1.52199 -27000 20 - 1 0.025 319.27 1.62165 - 2 0.075 331.03 1.54185 - 3 0.125 358.09 1.45185 - 4 0.175 378.55 1.35791 - 5 0.225 398.82 1.30363 - 6 0.275 407.08 1.26087 - 7 0.325 422.56 1.20838 - 8 0.375 430.66 1.16356 - 9 0.425 451.49 1.10503 - 10 0.475 462.83 1.06674 - 11 0.525 463.99 1.05389 - 12 0.575 451.29 1.08789 - 13 0.625 445.63 1.1482 - 14 0.675 425.44 1.1947 - 15 0.725 419.86 1.24214 - 16 0.775 403.68 1.30287 - 17 0.825 387.88 1.33637 - 18 0.875 373.51 1.38336 - 19 0.925 342.96 1.45443 - 20 0.975 325.38 1.54167 -28000 20 - 1 0.025 317.13 1.65552 - 2 0.075 334.94 1.52515 - 3 0.125 355.63 1.42914 - 4 0.175 384.57 1.30534 - 5 0.225 398.73 1.31776 - 6 0.275 408.42 1.20798 - 7 0.325 418.97 1.20015 - 8 0.375 433.01 1.15746 - 9 0.425 448.54 1.13361 - 10 0.475 457.08 1.08417 - 11 0.525 459.47 1.04915 - 12 0.575 451.96 1.11723 - 13 0.625 441.42 1.14282 - 14 0.675 433.27 1.19591 - 15 0.725 421.95 1.22752 - 16 0.775 402.02 1.28563 - 17 0.825 377.29 1.37178 - 18 0.875 367.18 1.42641 - 19 0.925 348.88 1.46729 - 20 0.975 339.54 1.56004 -29000 20 - 1 0.025 315.2 1.59355 - 2 0.075 340.85 1.52259 - 3 0.125 365.44 1.47495 - 4 0.175 383.47 1.36231 - 5 0.225 404.02 1.30424 - 6 0.275 421.45 1.22747 - 7 0.325 422.98 1.23362 - 8 0.375 432.41 1.18915 - 9 0.425 444.49 1.12834 - 10 0.475 456.55 1.11099 - 11 0.525 456.36 1.07884 - 12 0.575 456.87 1.11769 - 13 0.625 449.47 1.13001 - 14 0.675 433.42 1.17867 - 15 0.725 417.92 1.22338 - 16 0.775 396.21 1.29975 - 17 0.825 374.77 1.35437 - 18 0.875 369.46 1.40491 - 19 0.925 345.34 1.4422 - 20 0.975 313.32 1.59329 -30000 20 - 1 0.025 324.48 1.62185 - 2 0.075 335.84 1.52267 - 3 0.125 360.22 1.41331 - 4 0.175 385.34 1.31177 - 5 0.225 393.42 1.30704 - 6 0.275 415.26 1.24766 - 7 0.325 427.87 1.218 - 8 0.375 433.34 1.18322 - 9 0.425 441.77 1.12999 - 10 0.475 455.06 1.07443 - 11 0.525 465.81 1.04844 - 12 0.575 454.41 1.08694 - 13 0.625 444.04 1.15679 - 14 0.675 432.36 1.18503 - 15 0.725 422.91 1.22934 - 16 0.775 391.34 1.31983 - 17 0.825 384.3 1.37946 - 18 0.875 369.77 1.40996 - 19 0.925 340.76 1.47343 - 20 0.975 321.7 1.53491 -31000 20 - 1 0.025 312.63 1.61684 - 2 0.075 332.75 1.51557 - 3 0.125 365.72 1.4045 - 4 0.175 391.06 1.34269 - 5 0.225 401.07 1.28523 - 6 0.275 401.64 1.26224 - 7 0.325 421.37 1.24702 - 8 0.375 438.98 1.18125 - 9 0.425 448.02 1.13722 - 10 0.475 461.03 1.101 - 11 0.525 473.07 1.04227 - 12 0.575 457.88 1.07795 - 13 0.625 446.31 1.14042 - 14 0.675 433.75 1.16932 - 15 0.725 410.41 1.25175 - 16 0.775 389.58 1.29215 - 17 0.825 377.56 1.35425 - 18 0.875 360.08 1.42641 - 19 0.925 347.69 1.47437 - 20 0.975 329.4 1.5529 diff --git a/examples/KAPPA/profile.1Feb14.mp.g++.8 b/examples/KAPPA/profile.1Feb14.mp.g++.8 deleted file mode 100644 index 39fa6e4703..0000000000 --- a/examples/KAPPA/profile.1Feb14.mp.g++.8 +++ /dev/null @@ -1,843 +0,0 @@ -# Spatial-averaged data for fix 2 and group all -# Timestep Number-of-bins -# Bin Coord Ncount v_temp -2000 20 - 1 0.025 408.19 1.23094 - 2 0.075 408.64 1.28547 - 3 0.125 402.61 1.31096 - 4 0.175 399.07 1.34667 - 5 0.225 401.91 1.3233 - 6 0.275 407.13 1.30466 - 7 0.325 402.81 1.33426 - 8 0.375 398.84 1.39823 - 9 0.425 403.7 1.38538 - 10 0.475 394.63 1.40398 - 11 0.525 379.14 1.49064 - 12 0.575 388.25 1.42761 - 13 0.625 397.15 1.40794 - 14 0.675 397.51 1.38329 - 15 0.725 405.96 1.3403 - 16 0.775 402 1.34272 - 17 0.825 399.95 1.35834 - 18 0.875 397.38 1.33209 - 19 0.925 397.59 1.32846 - 20 0.975 407.54 1.29748 -3000 20 - 1 0.025 439.11 1.18126 - 2 0.075 431.31 1.23972 - 3 0.125 415.45 1.33353 - 4 0.175 410.98 1.33609 - 5 0.225 410.85 1.33499 - 6 0.275 402.98 1.36129 - 7 0.325 402.98 1.35413 - 8 0.375 396 1.40962 - 9 0.425 388.02 1.4152 - 10 0.475 364.5 1.48249 - 11 0.525 349.37 1.5884 - 12 0.575 363.96 1.51626 - 13 0.625 374.78 1.44185 - 14 0.675 374.66 1.39171 - 15 0.725 397.21 1.33262 - 16 0.775 408.14 1.3466 - 17 0.825 405.26 1.32541 - 18 0.875 417.88 1.29207 - 19 0.925 420.74 1.30128 - 20 0.975 425.82 1.26506 -4000 20 - 1 0.025 458.1 1.11989 - 2 0.075 442.59 1.19037 - 3 0.125 421.91 1.2786 - 4 0.175 413.54 1.30989 - 5 0.225 421.66 1.30544 - 6 0.275 405.34 1.33082 - 7 0.325 390.98 1.37382 - 8 0.375 381.29 1.39754 - 9 0.425 371.63 1.46937 - 10 0.475 349.14 1.60137 - 11 0.525 321.19 1.75166 - 12 0.575 351.69 1.5907 - 13 0.625 376.09 1.51591 - 14 0.675 382.84 1.46283 - 15 0.725 398.02 1.39733 - 16 0.775 405.73 1.36226 - 17 0.825 414.41 1.32542 - 18 0.875 418.58 1.29152 - 19 0.925 430.96 1.24851 - 20 0.975 444.31 1.19226 -5000 20 - 1 0.025 464.38 1.11971 - 2 0.075 449.49 1.17582 - 3 0.125 437.54 1.24449 - 4 0.175 432.27 1.26161 - 5 0.225 414.51 1.34413 - 6 0.275 403.81 1.39217 - 7 0.325 400.68 1.38781 - 8 0.375 381.32 1.48424 - 9 0.425 366.54 1.55976 - 10 0.475 339.84 1.65015 - 11 0.525 314.87 1.80832 - 12 0.575 335.17 1.66079 - 13 0.625 354.15 1.52298 - 14 0.675 373.09 1.47285 - 15 0.725 388.27 1.40274 - 16 0.775 402.75 1.35614 - 17 0.825 416.77 1.27844 - 18 0.875 426.65 1.28447 - 19 0.925 437.37 1.21971 - 20 0.975 460.53 1.16891 -6000 20 - 1 0.025 477.79 1.07138 - 2 0.075 463.61 1.14115 - 3 0.125 442.69 1.21507 - 4 0.175 430.3 1.26827 - 5 0.225 420.24 1.30748 - 6 0.275 399.59 1.38073 - 7 0.325 398.29 1.42137 - 8 0.375 382.27 1.46754 - 9 0.425 355.24 1.59727 - 10 0.475 326.88 1.74182 - 11 0.525 310.62 1.89724 - 12 0.575 316.85 1.76669 - 13 0.625 342.76 1.64659 - 14 0.675 369.14 1.53832 - 15 0.725 388.27 1.44001 - 16 0.775 406.82 1.37819 - 17 0.825 422.25 1.33123 - 18 0.875 435.95 1.26146 - 19 0.925 449.93 1.19376 - 20 0.975 460.51 1.13057 -7000 20 - 1 0.025 488.18 1.0373 - 2 0.075 470.37 1.10519 - 3 0.125 443.36 1.20722 - 4 0.175 435.37 1.26553 - 5 0.225 426.31 1.31093 - 6 0.275 405.18 1.43091 - 7 0.325 387.67 1.45743 - 8 0.375 379.81 1.49047 - 9 0.425 352.41 1.61721 - 10 0.475 315.06 1.77476 - 11 0.525 302.37 1.94483 - 12 0.575 307.9 1.88394 - 13 0.625 338.8 1.6864 - 14 0.675 366.12 1.57193 - 15 0.725 381.74 1.45382 - 16 0.775 403.74 1.39846 - 17 0.825 429.37 1.31364 - 18 0.875 443.37 1.22401 - 19 0.925 450.8 1.21206 - 20 0.975 472.07 1.09677 -8000 20 - 1 0.025 490.53 1.03918 - 2 0.075 475.5 1.09852 - 3 0.125 450.53 1.20924 - 4 0.175 440.45 1.26306 - 5 0.225 424.99 1.32063 - 6 0.275 416.4 1.37795 - 7 0.325 392.71 1.45664 - 8 0.375 369.57 1.55868 - 9 0.425 340.58 1.69566 - 10 0.475 310.51 1.82773 - 11 0.525 290.63 2.03311 - 12 0.575 303.08 1.86013 - 13 0.625 338.35 1.67357 - 14 0.675 365.2 1.57201 - 15 0.725 385.64 1.47216 - 16 0.775 408.61 1.36367 - 17 0.825 426.01 1.32799 - 18 0.875 435.64 1.27383 - 19 0.925 459.04 1.18076 - 20 0.975 476.03 1.09128 -9000 20 - 1 0.025 493.66 1.01785 - 2 0.075 475.36 1.09064 - 3 0.125 456.41 1.17998 - 4 0.175 438.35 1.24876 - 5 0.225 425.48 1.32749 - 6 0.275 408.77 1.39366 - 7 0.325 391.89 1.49337 - 8 0.375 367.99 1.5315 - 9 0.425 342.16 1.66355 - 10 0.475 308.44 1.85595 - 11 0.525 289.5 2.1012 - 12 0.575 310.94 1.86623 - 13 0.625 330.85 1.74731 - 14 0.675 352.26 1.61026 - 15 0.725 387.52 1.49891 - 16 0.775 412.22 1.41324 - 17 0.825 423 1.32256 - 18 0.875 440.12 1.24547 - 19 0.925 461.13 1.14324 - 20 0.975 483.95 1.06894 -10000 20 - 1 0.025 493.44 1.00485 - 2 0.075 479.96 1.08166 - 3 0.125 458.49 1.17006 - 4 0.175 439.98 1.27607 - 5 0.225 425.46 1.32928 - 6 0.275 405.36 1.41098 - 7 0.325 394.95 1.47586 - 8 0.375 366.38 1.61175 - 9 0.425 344.7 1.66117 - 10 0.475 308.49 1.88533 - 11 0.525 288.96 2.0408 - 12 0.575 303.38 1.9296 - 13 0.625 324.75 1.77887 - 14 0.675 346.84 1.70411 - 15 0.725 374.03 1.53935 - 16 0.775 398.67 1.43526 - 17 0.825 429.68 1.3243 - 18 0.875 451.59 1.22954 - 19 0.925 476.04 1.12003 - 20 0.975 488.85 1.04248 -11000 20 - 1 0.025 500.02 0.997544 - 2 0.075 485.51 1.04291 - 3 0.125 460.78 1.17538 - 4 0.175 443.12 1.25016 - 5 0.225 425.44 1.32948 - 6 0.275 404.7 1.40602 - 7 0.325 384.58 1.49241 - 8 0.375 362.42 1.605 - 9 0.425 344.94 1.68023 - 10 0.475 310.53 1.86199 - 11 0.525 289.61 2.04817 - 12 0.575 309.18 1.91119 - 13 0.625 323.92 1.78764 - 14 0.675 340.12 1.71022 - 15 0.725 372.38 1.54664 - 16 0.775 402.53 1.42487 - 17 0.825 425.82 1.36593 - 18 0.875 456.39 1.21746 - 19 0.925 474.16 1.14909 - 20 0.975 483.85 1.07061 -12000 20 - 1 0.025 499.8 0.994909 - 2 0.075 482.54 1.07207 - 3 0.125 467.01 1.13936 - 4 0.175 452.48 1.20563 - 5 0.225 419.33 1.31739 - 6 0.275 408.57 1.41738 - 7 0.325 384.74 1.53218 - 8 0.375 359.77 1.64898 - 9 0.425 339.04 1.7564 - 10 0.475 308.53 1.92345 - 11 0.525 287.81 2.09824 - 12 0.575 304.68 1.90702 - 13 0.625 333.35 1.79157 - 14 0.675 351.59 1.6893 - 15 0.725 371.57 1.5772 - 16 0.775 400.64 1.41488 - 17 0.825 420.33 1.31099 - 18 0.875 451.4 1.19304 - 19 0.925 471.69 1.12948 - 20 0.975 485.13 1.04746 -13000 20 - 1 0.025 503.64 0.988261 - 2 0.075 486.85 1.08391 - 3 0.125 469.73 1.16146 - 4 0.175 449.92 1.24118 - 5 0.225 428.54 1.30744 - 6 0.275 401 1.41827 - 7 0.325 384.38 1.51763 - 8 0.375 364.15 1.61539 - 9 0.425 331.98 1.73066 - 10 0.475 288.81 1.98365 - 11 0.525 281.05 2.13748 - 12 0.575 306.84 1.93487 - 13 0.625 326.66 1.78932 - 14 0.675 354.97 1.64836 - 15 0.725 382.45 1.53741 - 16 0.775 398.66 1.44439 - 17 0.825 430.19 1.33042 - 18 0.875 449.92 1.24153 - 19 0.925 466.29 1.14799 - 20 0.975 493.97 1.05127 -14000 20 - 1 0.025 499.93 1.00299 - 2 0.075 479.91 1.07624 - 3 0.125 462.66 1.14654 - 4 0.175 449.59 1.22449 - 5 0.225 432.47 1.29814 - 6 0.275 408.89 1.40939 - 7 0.325 386.97 1.53853 - 8 0.375 362.35 1.64813 - 9 0.425 326.71 1.80818 - 10 0.475 298.56 1.96655 - 11 0.525 290.36 2.11313 - 12 0.575 301.66 1.92621 - 13 0.625 321.81 1.81123 - 14 0.675 357.27 1.62549 - 15 0.725 387.22 1.47994 - 16 0.775 405.63 1.41 - 17 0.825 424.92 1.32186 - 18 0.875 444.21 1.23098 - 19 0.925 472.25 1.15027 - 20 0.975 486.63 1.04785 -15000 20 - 1 0.025 497.49 1.01549 - 2 0.075 487.97 1.07637 - 3 0.125 469.45 1.14977 - 4 0.175 453.19 1.2139 - 5 0.225 428.71 1.29414 - 6 0.275 396.96 1.4388 - 7 0.325 380.03 1.5423 - 8 0.375 360.6 1.60763 - 9 0.425 328.13 1.79466 - 10 0.475 311.21 1.9536 - 11 0.525 274.64 2.13181 - 12 0.575 293.97 1.96884 - 13 0.625 328.7 1.81525 - 14 0.675 357.56 1.64437 - 15 0.725 388.69 1.50419 - 16 0.775 403.67 1.4075 - 17 0.825 432.44 1.29696 - 18 0.875 446.86 1.23334 - 19 0.925 469.06 1.1332 - 20 0.975 490.67 1.06647 -16000 20 - 1 0.025 496.54 0.992081 - 2 0.075 483.37 1.05866 - 3 0.125 468.02 1.15093 - 4 0.175 450.02 1.18863 - 5 0.225 429.07 1.32678 - 6 0.275 400.75 1.40981 - 7 0.325 386.33 1.51788 - 8 0.375 357.57 1.60733 - 9 0.425 330.81 1.78059 - 10 0.475 304.98 1.99669 - 11 0.525 277.98 2.21199 - 12 0.575 298.05 2.00225 - 13 0.625 325.8 1.82348 - 14 0.675 355.79 1.659 - 15 0.725 381.78 1.54841 - 16 0.775 410.24 1.40353 - 17 0.825 431.79 1.29682 - 18 0.875 451.6 1.2255 - 19 0.925 467.48 1.13627 - 20 0.975 492.03 1.04517 -17000 20 - 1 0.025 498.68 0.99871 - 2 0.075 489.48 1.06155 - 3 0.125 465.54 1.14933 - 4 0.175 450.46 1.20878 - 5 0.225 431.05 1.30516 - 6 0.275 411.99 1.39266 - 7 0.325 389.18 1.50508 - 8 0.375 354.93 1.66282 - 9 0.425 324.57 1.78592 - 10 0.475 305.75 1.92511 - 11 0.525 274.68 2.17876 - 12 0.575 306.54 1.93387 - 13 0.625 324.93 1.85355 - 14 0.675 344.03 1.67816 - 15 0.725 374.88 1.58249 - 16 0.775 402.75 1.43992 - 17 0.825 433.68 1.34283 - 18 0.875 454.71 1.19427 - 19 0.925 477.27 1.1262 - 20 0.975 484.9 1.05365 -18000 20 - 1 0.025 502.14 0.994111 - 2 0.075 489.46 1.05234 - 3 0.125 471.8 1.14019 - 4 0.175 454.04 1.20163 - 5 0.225 435.14 1.31679 - 6 0.275 416.94 1.38216 - 7 0.325 383.19 1.51772 - 8 0.375 350.99 1.66337 - 9 0.425 325.97 1.88725 - 10 0.475 294.08 2.00371 - 11 0.525 275.54 2.15248 - 12 0.575 297.02 1.9867 - 13 0.625 329.65 1.81588 - 14 0.675 362.09 1.63016 - 15 0.725 374.31 1.55182 - 16 0.775 401.51 1.44582 - 17 0.825 419.39 1.34122 - 18 0.875 453.42 1.2206 - 19 0.925 471.25 1.12867 - 20 0.975 492.07 1.04354 -19000 20 - 1 0.025 502.42 1.00164 - 2 0.075 490.82 1.03559 - 3 0.125 468.58 1.15264 - 4 0.175 454.05 1.1984 - 5 0.225 430.32 1.3128 - 6 0.275 408.35 1.42214 - 7 0.325 396.84 1.48762 - 8 0.375 354.85 1.67448 - 9 0.425 322.83 1.87735 - 10 0.475 292.12 2.05836 - 11 0.525 274.86 2.18629 - 12 0.575 299.61 2.03723 - 13 0.625 329.49 1.74092 - 14 0.675 361.01 1.67602 - 15 0.725 374.55 1.53803 - 16 0.775 402.15 1.43119 - 17 0.825 425.17 1.31141 - 18 0.875 447.47 1.22989 - 19 0.925 475.27 1.12274 - 20 0.975 489.24 1.04129 -20000 20 - 1 0.025 507.05 0.985636 - 2 0.075 489.46 1.06482 - 3 0.125 471.71 1.14289 - 4 0.175 450.37 1.21487 - 5 0.225 430.1 1.31104 - 6 0.275 408.7 1.40935 - 7 0.325 382.5 1.52176 - 8 0.375 360.55 1.64968 - 9 0.425 318.34 1.81665 - 10 0.475 302.49 1.98709 - 11 0.525 274.86 2.26875 - 12 0.575 301.61 1.97991 - 13 0.625 320.77 1.7889 - 14 0.675 353.45 1.6694 - 15 0.725 376.95 1.53918 - 16 0.775 402.52 1.42965 - 17 0.825 434.71 1.30078 - 18 0.875 446.64 1.22872 - 19 0.925 476.11 1.1357 - 20 0.975 491.11 1.0545 -21000 20 - 1 0.025 502.02 0.996975 - 2 0.075 500 1.04008 - 3 0.125 465.52 1.1527 - 4 0.175 451.21 1.22241 - 5 0.225 431.92 1.30438 - 6 0.275 404.35 1.41696 - 7 0.325 380.56 1.50702 - 8 0.375 349.03 1.67654 - 9 0.425 327.74 1.80477 - 10 0.475 298.95 1.97771 - 11 0.525 273.09 2.1449 - 12 0.575 296.31 2.01143 - 13 0.625 324.33 1.82373 - 14 0.675 357.97 1.67534 - 15 0.725 382.27 1.55158 - 16 0.775 404.18 1.45029 - 17 0.825 430.88 1.3346 - 18 0.875 452.25 1.21963 - 19 0.925 476.52 1.12056 - 20 0.975 490.9 1.06242 -22000 20 - 1 0.025 505.75 0.995055 - 2 0.075 489.26 1.05466 - 3 0.125 464.65 1.13693 - 4 0.175 452.39 1.22259 - 5 0.225 430.5 1.28915 - 6 0.275 407.1 1.39622 - 7 0.325 380.42 1.52274 - 8 0.375 349.8 1.68785 - 9 0.425 324.54 1.84631 - 10 0.475 308.14 1.96006 - 11 0.525 283.84 2.18714 - 12 0.575 299.17 1.96998 - 13 0.625 327.48 1.82272 - 14 0.675 353.31 1.66948 - 15 0.725 377.83 1.56207 - 16 0.775 394.04 1.42083 - 17 0.825 428.86 1.31178 - 18 0.875 455.26 1.20674 - 19 0.925 472.77 1.11081 - 20 0.975 494.89 1.05391 -23000 20 - 1 0.025 497.95 0.994932 - 2 0.075 494.48 1.05526 - 3 0.125 477.58 1.12291 - 4 0.175 450.46 1.2093 - 5 0.225 426.82 1.31591 - 6 0.275 404.53 1.4151 - 7 0.325 384.47 1.53316 - 8 0.375 363.47 1.62974 - 9 0.425 322 1.8461 - 10 0.475 300.61 1.99473 - 11 0.525 270.97 2.14953 - 12 0.575 302.06 1.97712 - 13 0.625 326.65 1.84056 - 14 0.675 349.81 1.68226 - 15 0.725 378.88 1.51982 - 16 0.775 404.54 1.40091 - 17 0.825 429.59 1.34441 - 18 0.875 451.78 1.21689 - 19 0.925 473.03 1.13568 - 20 0.975 490.32 1.06191 -24000 20 - 1 0.025 505.71 0.984351 - 2 0.075 496.09 1.0397 - 3 0.125 471.23 1.13752 - 4 0.175 453.38 1.22101 - 5 0.225 429.16 1.33429 - 6 0.275 406.3 1.44301 - 7 0.325 380.22 1.55489 - 8 0.375 362.14 1.64792 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19 0.925 483.2 1.09077 - 20 0.975 500.14 1.02256 -38000 20 - 1 0.025 509.23 0.97086 - 2 0.075 490.56 1.0399 - 3 0.125 458.55 1.16873 - 4 0.175 438.57 1.27037 - 5 0.225 418.64 1.38351 - 6 0.275 396.52 1.44719 - 7 0.325 379.45 1.52783 - 8 0.375 356.99 1.65986 - 9 0.425 328.84 1.76326 - 10 0.475 305.8 1.9175 - 11 0.525 284.48 2.13982 - 12 0.575 304.21 2.00019 - 13 0.625 324.83 1.8291 - 14 0.675 348.04 1.71444 - 15 0.725 384.55 1.54598 - 16 0.775 406.8 1.41278 - 17 0.825 437.24 1.29628 - 18 0.875 459.87 1.18139 - 19 0.925 472.92 1.08656 - 20 0.975 493.91 1.04277 -39000 20 - 1 0.025 505.83 1.00563 - 2 0.075 487.5 1.06419 - 3 0.125 462.51 1.16717 - 4 0.175 443.87 1.29406 - 5 0.225 421.08 1.35249 - 6 0.275 401.24 1.43267 - 7 0.325 376.19 1.5924 - 8 0.375 345.31 1.66879 - 9 0.425 325.44 1.74705 - 10 0.475 301.64 1.91892 - 11 0.525 284.49 2.11906 - 12 0.575 297.3 1.99897 - 13 0.625 319.27 1.79583 - 14 0.675 357.16 1.63078 - 15 0.725 382.77 1.54495 - 16 0.775 407.59 1.40974 - 17 0.825 436.57 1.31302 - 18 0.875 463.27 1.19801 - 19 0.925 481.13 1.10427 - 20 0.975 499.84 1.02472 -40000 20 - 1 0.025 494.98 0.999162 - 2 0.075 484.9 1.05726 - 3 0.125 474.6 1.12553 - 4 0.175 447.61 1.25742 - 5 0.225 421.14 1.32375 - 6 0.275 395.9 1.42853 - 7 0.325 372.57 1.59773 - 8 0.375 357.77 1.67008 - 9 0.425 328.92 1.81981 - 10 0.475 299.98 2.06643 - 11 0.525 280.3 2.1764 - 12 0.575 295.9 2.00865 - 13 0.625 324.86 1.83372 - 14 0.675 367.54 1.58994 - 15 0.725 390.83 1.48393 - 16 0.775 407.2 1.4381 - 17 0.825 426.09 1.28159 - 18 0.875 457.38 1.19313 - 19 0.925 476.84 1.08455 - 20 0.975 494.69 1.01132 -41000 20 - 1 0.025 504.28 0.993682 - 2 0.075 485.15 1.07807 - 3 0.125 469.32 1.15207 - 4 0.175 454.45 1.216 - 5 0.225 424.94 1.37143 - 6 0.275 397.59 1.47379 - 7 0.325 377.72 1.56347 - 8 0.375 342.22 1.64781 - 9 0.425 324.1 1.80277 - 10 0.475 293.87 2.02367 - 11 0.525 280.93 2.13449 - 12 0.575 289.81 2.00446 - 13 0.625 321.62 1.8231 - 14 0.675 360.42 1.67296 - 15 0.725 391.51 1.5234 - 16 0.775 412.98 1.40015 - 17 0.825 439.35 1.29886 - 18 0.875 459.21 1.21081 - 19 0.925 474.56 1.1222 - 20 0.975 495.97 1.04918 From ee8a8b6cd02778bd6cbceaf2e17298bfa8e41d1c Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sun, 15 May 2022 17:43:18 -0600 Subject: [PATCH 25/31] Added Python wrapper that handles rotations to and from LAMMPS frame --- examples/ELASTIC_T/BORN_MATRIX/Silicon/README | 37 ++++++ .../ELASTIC_T/BORN_MATRIX/Silicon/elastic.py | 113 ++++++++++++++++++ .../BORN_MATRIX/Silicon/elastic_utils.py | 110 +++++++++++++++++ .../ELASTIC_T/BORN_MATRIX/Silicon/init.in | 33 +++-- examples/ELASTIC_T/BORN_MATRIX/Silicon/tri.in | 26 ---- 5 files changed, 284 insertions(+), 35 deletions(-) create mode 100644 examples/ELASTIC_T/BORN_MATRIX/Silicon/README create mode 100755 examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py create mode 100644 examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py delete mode 100644 examples/ELASTIC_T/BORN_MATRIX/Silicon/tri.in diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/README b/examples/ELASTIC_T/BORN_MATRIX/Silicon/README new file mode 100644 index 0000000000..1d01f60477 --- /dev/null +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/README @@ -0,0 +1,37 @@ +This directory shows how to use the `fix born` command +to calculate the full matrix of elastic constants +for cubic diamond at finite temperature +running the Stillinger-Weber potential. + +The input script `in.elastic` can be run +directly from LAMMPS, or via a Python wrapper +script. + +to run directly from LAMMPS, use: + +mpirun -np 4 lmp.exe -in in.elastic + +This simulates an orthorhombic box with the cubic crystal axes +aligned with x, y, and z. +The default settings replicate the 1477~K benchmark of +Kluge, Ray, and Rahman (1986) that is Ref.[15] in: +Y. Zhen, C. Chu, Computer Physics Communications 183(2012) 261-265 + +The script contains many adjustable parameters that can be used +to generate different crystal structures, supercell sizes, +and sampling rates. + +to run via the Python wrapper, use: + +mpirun -np 4 python elastic.py + +This will first run the orthorhombic supercell as before, +follows by an equivalent simulation using a triclinic structure. +The script shows how the standard triclinic primitive cell for cubic diamond +can be rotated in to the LAMMPS upper triangular frame. The resultant +elastic constant matrix does not exhibit the standard symmetries of cubic crystals. +However, the matrix is then rotated back to the standard orientation +to recover the cubic symmetry form of the elastic matrix, +resulting in elastic constants that are the same for both +simulations, modulo statistical uncertainty. + diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py new file mode 100755 index 0000000000..1786525317 --- /dev/null +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py @@ -0,0 +1,113 @@ +#!/usr/bin/env python -i +# preceding line should have path for Python on your machine + +# elastic.py +# Purpose: demonstrate elastic constant calculation for +# two different crystal supercells, one with non-standard orientation +# +# Syntax: elastic.py +# uses in.elastic as LAMMPS input script + +from __future__ import print_function +import sys +from elastic_utils import * + +np.set_printoptions(precision = 3, suppress=True) + +# setup MPI, if wanted +me = 0 +# uncomment this if running in parallel via mpi4py +from mpi4py import MPI +me = MPI.COMM_WORLD.Get_rank() +nprocs = MPI.COMM_WORLD.Get_size() + +# cubic diamond lattice constants + +alat = 5.457 + +# define the cubic diamond orthorhombic supercell +# with 8 atoms + +basisstring = "" +origin = np.zeros(3) +bond = np.ones(3)*0.25 +b = origin +basisstring += "basis %g %g %g " % (b[0],b[1],b[2]) +b = bond +basisstring += "basis %g %g %g " % (b[0],b[1],b[2]) + +for i in range(3): + b = 2*bond + b[i] = 0 + basisstring += "basis %g %g %g " % (b[0],b[1],b[2]) + b += bond + basisstring += "basis %g %g %g " % (b[0],b[1],b[2]) + +hmat = np.eye(3) + +varlist = { + "a":alat, + "a1x":hmat[0,0], + "a2x":hmat[0,1], + "a2y":hmat[1,1], + "a3x":hmat[0,2], + "a3y":hmat[1,2], + "a3z":hmat[2,2], + "l":alat, + "basis":basisstring, + "nlat":3, +} + +cmdargs = gen_varargs(varlist) +cij_ortho = calculate_cij(cmdargs) + +# define the cubic diamond triclinic primitive cell +# with 2 atoms + +basisstring = "" +origin = np.zeros(3) +bond = np.ones(3)*0.25 +b = origin +basisstring += "basis %g %g %g " % (b[0],b[1],b[2]) +b = bond +basisstring += "basis %g %g %g " % (b[0],b[1],b[2]) + +hmat1 = np.array([[1, 1, 0], [0, 1, 1], [1, 0, 1]]).T/np.sqrt(2) + +# rotate primitive cell to LAMMPS orientation (uper triangular) + +qmat, rmat = np.linalg.qr(hmat1) +ss = np.diagflat(np.sign(np.diag(rmat))) +rot = ss @ qmat.T +hmat2 = rot @ hmat1 + +varlist = { + "a":alat, + "a1x":hmat2[0,0], + "a2x":hmat2[0,1], + "a2y":hmat2[1,1], + "a3x":hmat2[0,2], + "a3y":hmat2[1,2], + "a3z":hmat2[2,2], + "l":alat/2**0.5, + "basis":basisstring, + "nlat":5, +} + +cmdargs = gen_varargs(varlist) +cij_tri = calculate_cij(cmdargs) + +if me == 0: + print("\nPython output:") + print("C_ortho = \n",cij_ortho) + print() + print("C_tri = \n",cij_tri) + print() + + cij_tri_rot = rotate_cij(cij_tri, rot.T) + + print("C_tri(rotated back) = \n",cij_tri_rot) + print() + + print("C_ortho-C_tri = \n", cij_ortho-cij_tri_rot) + print() diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py new file mode 100644 index 0000000000..0daf62b1b0 --- /dev/null +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic_utils.py @@ -0,0 +1,110 @@ +import numpy as np +from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL, LMP_VAR_ATOM + +# method for rotating elastic constants + +def rotate_cij(cij, r): + + # K_1 + # R_11^2 R_12^2 R_13^2 + # R_21^2 R_22^2 R_23^2 + # R_31^2 R_32^2 R_33^2 + + k1 = r*r + + # K_2 + # R_12.R_13 R_13.R_11 R_11.R_12 + # R_22.R_23 R_23.R_21 R_21.R_22 + # R_32.R_33 R_33.R_31 R_31.R_32 + + k2 = np.array([ + [r[0][1]*r[0][2], r[0][2]*r[0][0], r[0][0]*r[0][1]], + [r[1][1]*r[1][2], r[1][2]*r[1][0], r[1][0]*r[1][1]], + [r[2][1]*r[2][2], r[2][2]*r[2][0], r[2][0]*r[2][1]], + ]) + + # K_3 + # R_21.R_31 R_22.R_32 R_23.R_33 + # R_31.R_11 R_32.R_12 R_33.R_13 + # R_11.R_21 R_12.R_22 R_13.R_23 + + k3 = np.array([ + [r[1][0]*r[2][0], r[1][1]*r[2][1], r[1][2]*r[2][2]], + [r[2][0]*r[0][0], r[2][1]*r[0][1], r[2][2]*r[0][2]], + [r[0][0]*r[1][0], r[0][1]*r[1][1], r[0][2]*r[1][2]], + ]) + + # K_4a + # R_22.R_33 R_23.R_31 R_21.R_32 + # R_32.R_13 R_33.R_11 R_31.R_12 + # R_12.R_23 R_13.R_21 R_11.R_22 + + k4a = np.array([ + [r[1][1]*r[2][2], r[1][2]*r[2][0], r[1][0]*r[2][1]], + [r[2][1]*r[0][2], r[2][2]*r[0][0], r[2][0]*r[0][1]], + [r[0][1]*r[1][2], r[0][2]*r[1][0], r[0][0]*r[1][1]], + ]) + + # K_4b + # R_23.R_32 R_21.R_33 R_22.R_31 + # R_33.R_12 R_31.R_13 R_32.R_11 + # R_13.R_22 R_11.R_23 R_12.R_21 + + k4b = np.array([ + [r[1][2]*r[2][1], r[1][0]*r[2][2], r[1][1]*r[2][0]], + [r[2][2]*r[0][1], r[2][0]*r[0][2], r[2][1]*r[0][0]], + [r[0][2]*r[1][1], r[0][0]*r[1][2], r[0][1]*r[1][0]], + ]) + + k = np.block([[k1, 2*k2],[k3, k4a+k4b]]) + cijrot = k.dot(cij.dot(k.T)) + return cijrot + +def calculate_cij(cmdargs): + lmp = lammps(cmdargs=cmdargs) + lmp.file("in.elastic") + + C11 = lmp.extract_variable("C11",None, LMP_VAR_EQUAL) + C22 = lmp.extract_variable("C22",None, LMP_VAR_EQUAL) + C33 = lmp.extract_variable("C33",None, LMP_VAR_EQUAL) + C44 = lmp.extract_variable("C44",None, LMP_VAR_EQUAL) + C55 = lmp.extract_variable("C55",None, LMP_VAR_EQUAL) + C66 = lmp.extract_variable("C66",None, LMP_VAR_EQUAL) + + C12 = lmp.extract_variable("C12",None, LMP_VAR_EQUAL) + C13 = lmp.extract_variable("C13",None, LMP_VAR_EQUAL) + C14 = lmp.extract_variable("C14",None, LMP_VAR_EQUAL) + C15 = lmp.extract_variable("C15",None, LMP_VAR_EQUAL) + C16 = lmp.extract_variable("C16",None, LMP_VAR_EQUAL) + + C23 = lmp.extract_variable("C23",None, LMP_VAR_EQUAL) + C24 = lmp.extract_variable("C24",None, LMP_VAR_EQUAL) + C25 = lmp.extract_variable("C25",None, LMP_VAR_EQUAL) + C26 = lmp.extract_variable("C26",None, LMP_VAR_EQUAL) + + C34 = lmp.extract_variable("C34",None, LMP_VAR_EQUAL) + C35 = lmp.extract_variable("C35",None, LMP_VAR_EQUAL) + C36 = lmp.extract_variable("C36",None, LMP_VAR_EQUAL) + + C45 = lmp.extract_variable("C45",None, LMP_VAR_EQUAL) + C46 = lmp.extract_variable("C46",None, LMP_VAR_EQUAL) + + C56 = lmp.extract_variable("C56",None, LMP_VAR_EQUAL) + + cij = np.array([ + [C11, C12, C13, C14, C15, C16], + [ 0, C22, C23, C24, C25, C26], + [ 0, 0, C33, C34, C35, C36], + [ 0, 0, 0, C44, C45, C46], + [ 0, 0, 0, 0, C55, C56], + [ 0, 0, 0, 0, 0, C66], + ]) + cij = np.triu(cij) + np.tril(cij.T, -1) + + return cij + +def gen_varargs(varlist): + cmdargs = [] + for key in varlist: + cmdargs += ["-var",key,str(varlist[key])] + return cmdargs diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in b/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in index 09aa85a489..292fb0728a 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in @@ -1,7 +1,6 @@ # NOTE: This script can be modified for different atomic structures, # units, etc. See in.elastic for more info. # - # Define MD parameters # These can be modified by the user # These settings replicate the 1477~K benchmark of @@ -37,19 +36,34 @@ variable nrepeatborn equal floor(${nfreq}/${neveryborn}) # number of samples variable nequil equal 10*${nthermo} # length of equilibration run variable nrun equal 100*${nthermo} # length of equilibrated run -# generate the box and atom positions using a diamond lattice +# this generates a general triclinic cell +# conforming to LAMMPS cell (upper triangular) units metal +box tilt large -boundary p p p +# unit lattice vectors are +# a1 = (a1x 0 0) +# a2 = (a2x a2y 0) +# a3 = (a3x a3y a3z) -# this generates a standard 8-atom cubic cell +variable a1x index 1 +variable a2x index 0 +variable a2y index 1 +variable a3x index 0 +variable a3y index 0 +variable a3z index 1 +variable atmp equal $a +variable l index $a +variable basis index "basis 0 0 0 basis 0.25 0.25 0.25 basis 0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0 basis 0.75 0.75 0.25" +lattice custom ${l} & + a1 ${a1x} 0 0 & + a2 ${a2x} ${a2y} 0 & + a3 ${a3x} ${a3y} ${a3z} & + ${basis} & + spacing 1 1 1 -lattice diamond $a -region box prism 0 1 0 1 0 1 0 0 0 - -# this generates a 2-atom triclinic cell -#include tri.in +region box prism 0 ${a1x} 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y} create_box 1 box create_atoms 1 box @@ -57,3 +71,4 @@ mass 1 ${mass1} replicate ${nlat} ${nlat} ${nlat} velocity all create ${temp} 87287 + diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/tri.in b/examples/ELASTIC_T/BORN_MATRIX/Silicon/tri.in deleted file mode 100644 index 20bfca16ec..0000000000 --- a/examples/ELASTIC_T/BORN_MATRIX/Silicon/tri.in +++ /dev/null @@ -1,26 +0,0 @@ -# this generates a 2-atom triclinic cell -# due to rotation on to x-axis, -# elastic constant analysis is not working yet - -# unit lattice vectors are -# a1 = (1 0 0) -# a2 = (1/2 sqrt3/2 0) -# a3 = (1/2 1/(2sqrt3) sqrt2/sqrt3) - -variable a1x equal 1 -variable a2x equal 1/2 -variable a2y equal sqrt(3)/2 -variable a3x equal 1/2 -variable a3y equal 1/(2*sqrt(3)) -variable a3z equal sqrt(2/3) -variable l equal $a/sqrt(2) - -lattice custom ${l} & - a1 ${a1x} 0 0 & - a2 ${a2x} ${a2y} 0.0 & - a3 ${a3x} ${a3y} ${a3z} & - basis 0 0 0 & - basis 0.25 0.25 0.25 & - spacing 1 1 1 - -region box prism 0 ${a1x} 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y} From db2d5b863dbeaddd005cc86115d422115531ca87 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 16 May 2022 08:22:45 -0600 Subject: [PATCH 26/31] Improved MPI portability and added reference log files --- .../ELASTIC_T/BORN_MATRIX/Silicon/elastic.py | 19 +- .../ELASTIC_T/BORN_MATRIX/Silicon/init.in | 5 + .../Silicon/log.16May22.ortho.g++.4 | 662 ++++++++++++++++++ .../BORN_MATRIX/Silicon/log.16May22.tri.g++.4 | 662 ++++++++++++++++++ 4 files changed, 1339 insertions(+), 9 deletions(-) create mode 100644 examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.ortho.g++.4 create mode 100644 examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.tri.g++.4 diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py index 1786525317..466d39ac06 100755 --- a/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/elastic.py @@ -9,17 +9,15 @@ # uses in.elastic as LAMMPS input script from __future__ import print_function -import sys from elastic_utils import * np.set_printoptions(precision = 3, suppress=True) -# setup MPI, if wanted -me = 0 -# uncomment this if running in parallel via mpi4py -from mpi4py import MPI -me = MPI.COMM_WORLD.Get_rank() -nprocs = MPI.COMM_WORLD.Get_size() +# get MPI settings from LAMMPS + +lmp = lammps() +me = lmp.extract_setting("world_rank") +nprocs = lmp.extract_setting("world_size") # cubic diamond lattice constants @@ -46,6 +44,7 @@ for i in range(3): hmat = np.eye(3) varlist = { + "logsuffix":"ortho", "a":alat, "a1x":hmat[0,0], "a2x":hmat[0,1], @@ -74,14 +73,16 @@ basisstring += "basis %g %g %g " % (b[0],b[1],b[2]) hmat1 = np.array([[1, 1, 0], [0, 1, 1], [1, 0, 1]]).T/np.sqrt(2) -# rotate primitive cell to LAMMPS orientation (uper triangular) +# rotate primitive cell to LAMMPS orientation +# (upper triangular) qmat, rmat = np.linalg.qr(hmat1) ss = np.diagflat(np.sign(np.diag(rmat))) rot = ss @ qmat.T -hmat2 = rot @ hmat1 +hmat2 = ss @ rmat varlist = { + "logsuffix":"tri", "a":alat, "a1x":hmat2[0,0], "a2x":hmat2[0,1], diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in b/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in index 292fb0728a..bb184029e9 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/init.in @@ -7,6 +7,11 @@ # Kluge, Ray, and Rahman (1986) that is Ref.[15] in: # Y. Zhen, C. Chu, Computer Physics Communications 183(2012) 261-265 +# set log file + +variable logsuffix index ortho +log log.elastic.${logsuffix} + # select temperature and pressure (lattice constant) variable temp index 1477.0 # temperature of initial sample diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.ortho.g++.4 b/examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.ortho.g++.4 new file mode 100644 index 0000000000..45065793a1 --- /dev/null +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.ortho.g++.4 @@ -0,0 +1,662 @@ + +# select temperature and pressure (lattice constant) + +variable temp index 1477.0 # temperature of initial sample +variable a index 5.457 # lattice constant + +# select sampling parameters, important for speed/convergence + +variable nthermo index 1500 # interval for thermo output +variable nevery index 10 # stress sampling interval +variable neveryborn index 100 # Born sampling interval +variable timestep index 0.000766 # timestep +variable nlat index 3 # number of lattice unit cells + +# other settings + +variable mass1 index 28.06 # mass +variable tdamp index 0.01 # time constant for thermostat +variable seed index 123457 # seed for thermostat +variable thermostat index 1 # 0 if NVE, 1 if NVT +variable delta index 1.0e-6 # Born numdiff strain magnitude + +# hard-coded rules-of-thumb for run length, etc. + +variable nfreq equal ${nthermo} # interval for averaging output +variable nfreq equal 1500 +variable nrepeat equal floor(${nfreq}/${nevery}) # number of samples +variable nrepeat equal floor(1500/${nevery}) +variable nrepeat equal floor(1500/10) +variable nrepeatborn equal floor(${nfreq}/${neveryborn}) # number of samples +variable nrepeatborn equal floor(1500/${neveryborn}) +variable nrepeatborn equal floor(1500/100) +variable nequil equal 10*${nthermo} # length of equilibration run +variable nequil equal 10*1500 +variable nrun equal 100*${nthermo} # length of equilibrated run +variable nrun equal 100*1500 + +# this generates a general triclinic cell +# conforming to LAMMPS cell (upper triangular) + +units metal +box tilt large + +# unit lattice vectors are +# a1 = (a1x 0 0) +# a2 = (a2x a2y 0) +# a3 = (a3x a3y a3z) + +variable a1x index 1 +variable a2x index 0 +variable a2y index 1 +variable a3x index 0 +variable a3y index 0 +variable a3z index 1 +variable atmp equal $a +variable atmp equal 5.457 +variable l index $a +variable l index 5.457 +variable basis index "basis 0 0 0 basis 0.25 0.25 0.25 basis 0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0 basis 0.75 0.75 0.25" +lattice custom ${l} a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 5.457 a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 5.457 a1 1.0 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 5.457 a1 1.0 0 0 a2 0.0 ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 0.0 ${a3z} ${basis} spacing 1 1 1 +lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 0.0 1.0 ${basis} spacing 1 1 1 +lattice custom 5.457 a1 1.0 0 0 a2 0.0 1.0 0 a3 0.0 0.0 1.0 basis 0 0 0 basis 0.25 0.25 0.25 basis 0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0 basis 0.75 0.75 0.25 spacing 1 1 1 +Lattice spacing in x,y,z = 5.457 5.457 5.457 + +region box prism 0 ${a1x} 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 1.0 0 ${a3z} ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 1.0 0 1.0 ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 1.0 0 1.0 0.0 ${a3x} ${a3y} +region box prism 0 1.0 0 1.0 0 1.0 0.0 0.0 ${a3y} +region box prism 0 1.0 0 1.0 0 1.0 0.0 0.0 0.0 + +create_box 1 box +Created triclinic box = (0 0 0) to (5.457 5.457 5.457) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 8 atoms + using lattice units in triclinic box = (0 0 0) to (5.457 5.457 5.457) with tilt (0 0 0) + create_atoms CPU = 0.000 seconds +mass 1 ${mass1} +mass 1 28.06 +replicate ${nlat} ${nlat} ${nlat} +replicate 3 ${nlat} ${nlat} +replicate 3 3 ${nlat} +replicate 3 3 3 +Replicating atoms ... + triclinic box = (0 0 0) to (16.371 16.371 16.371) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + 216 atoms + replicate CPU = 0.001 seconds +velocity all create ${temp} 87287 +velocity all create 1477.0 87287 + + + +# Compute initial state + +include potential.in +# NOTE: This script can be modified for different pair styles +# See in.elastic for more info. + +reset_timestep 0 + +# Choose potential +pair_style sw +pair_coeff * * Si.sw Si +Reading sw potential file Si.sw with DATE: 2007-06-11 + +# Setup neighbor style +neighbor 1.0 nsq +neigh_modify once no every 1 delay 0 check yes + +# Setup MD + +timestep ${timestep} +timestep 0.000766 +fix 4 all nve +if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}" +fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 123457 + + +thermo_style custom step temp pe press density +run ${nequil} +run 15000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/nsq + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.053 | 3.053 | 3.053 Mbytes + Step Temp PotEng Press Density + 0 1477 -936.42473 -4264.7155 2.2938491 + 15000 1409.2705 -887.74266 -595.80958 2.2938491 +Loop time of 1.46866 on 4 procs for 15000 steps with 216 atoms + +Performance: 675.949 ns/day, 0.036 hours/ns, 10213.420 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1178 | 1.1422 | 1.167 | 1.8 | 77.77 +Neigh | 0.015423 | 0.015665 | 0.015835 | 0.1 | 1.07 +Comm | 0.24267 | 0.26778 | 0.2925 | 3.8 | 18.23 +Output | 1.2863e-05 | 1.4971e-05 | 2.0888e-05 | 0.0 | 0.00 +Modify | 0.019642 | 0.020192 | 0.020638 | 0.3 | 1.37 +Other | | 0.02277 | | | 1.55 + +Nlocal: 54 ave 56 max 50 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 353 ave 357 max 351 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1423.5 ave 1487 max 1324 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 5694 +Ave neighs/atom = 26.361111 +Neighbor list builds = 251 +Dangerous builds = 0 + +# Run dynamics + +include potential.in +# NOTE: This script can be modified for different pair styles +# See in.elastic for more info. + +reset_timestep 0 + +# Choose potential +pair_style sw +pair_coeff * * Si.sw Si +Reading sw potential file Si.sw with DATE: 2007-06-11 + +# Setup neighbor style +neighbor 1.0 nsq +neigh_modify once no every 1 delay 0 check yes + +# Setup MD + +timestep ${timestep} +timestep 0.000766 +fix 4 all nve +if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}" +fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 123457 + + +include output.in +# Setup output + +# Stress fluctuation term F + +compute stress all pressure thermo_temp +variable s1 equal c_stress[1] +variable s2 equal c_stress[2] +variable s3 equal c_stress[3] +variable s4 equal c_stress[6] +variable s5 equal c_stress[5] +variable s6 equal c_stress[4] + +variable s11 equal v_s1*v_s1 +variable s22 equal v_s2*v_s2 +variable s33 equal v_s3*v_s3 +variable s44 equal v_s4*v_s4 +variable s55 equal v_s5*v_s5 +variable s66 equal v_s6*v_s6 +variable s33 equal v_s3*v_s3 +variable s12 equal v_s1*v_s2 +variable s13 equal v_s1*v_s3 +variable s14 equal v_s1*v_s4 +variable s15 equal v_s1*v_s5 +variable s16 equal v_s1*v_s6 +variable s23 equal v_s2*v_s3 +variable s24 equal v_s2*v_s4 +variable s25 equal v_s2*v_s5 +variable s26 equal v_s2*v_s6 +variable s34 equal v_s3*v_s4 +variable s35 equal v_s3*v_s5 +variable s36 equal v_s3*v_s6 +variable s45 equal v_s4*v_s5 +variable s46 equal v_s4*v_s6 +variable s56 equal v_s5*v_s6 + +variable mytemp equal temp +variable mypress equal press +variable mype equal pe/atoms +fix avt all ave/time ${nevery} ${nrepeat} ${nfreq} v_mytemp ave running +fix avt all ave/time 10 ${nrepeat} ${nfreq} v_mytemp ave running +fix avt all ave/time 10 150 ${nfreq} v_mytemp ave running +fix avt all ave/time 10 150 1500 v_mytemp ave running +fix avp all ave/time ${nevery} ${nrepeat} ${nfreq} v_mypress ave running +fix avp all ave/time 10 ${nrepeat} ${nfreq} v_mypress ave running +fix avp all ave/time 10 150 ${nfreq} v_mypress ave running +fix avp all ave/time 10 150 1500 v_mypress ave running +fix avpe all ave/time ${nevery} ${nrepeat} ${nfreq} v_mype ave running +fix avpe all ave/time 10 ${nrepeat} ${nfreq} v_mype ave running +fix avpe all ave/time 10 150 ${nfreq} v_mype ave running +fix avpe all ave/time 10 150 1500 v_mype ave running +fix avs all ave/time ${nevery} ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avs all ave/time 10 ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avs all ave/time 10 150 ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avs all ave/time 10 150 1500 v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avssq all ave/time ${nevery} ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running +fix avssq all ave/time 10 ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running +fix avssq all ave/time 10 150 ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running +fix avssq all ave/time 10 150 1500 v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running + +# bar to GPa +variable pconv equal 1.0e5/1.0e9 +variable cunits index GPa +# metal unit constants from LAMMPS +# force->nktv2p = 1.6021765e6; +# force->boltz = 8.617343e-5; +variable boltz equal 8.617343e-5 +variable nktv2p equal 1.6021765e6 +variable vkt equal vol/(${boltz}*${temp})/${nktv2p} +variable vkt equal vol/(8.617343e-05*${temp})/${nktv2p} +variable vkt equal vol/(8.617343e-05*1477.0)/${nktv2p} +variable vkt equal vol/(8.617343e-05*1477.0)/1602176.5 +variable ffac equal ${pconv}*${vkt} +variable ffac equal 0.0001*${vkt} +variable ffac equal 0.0001*0.0215159929384811 + +variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*${ffac} +variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*2.15159929384811e-06 +variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*${ffac} +variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*2.15159929384811e-06 +variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*${ffac} +variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*2.15159929384811e-06 +variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*${ffac} +variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*2.15159929384811e-06 +variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*${ffac} +variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*2.15159929384811e-06 +variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*${ffac} +variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*2.15159929384811e-06 + +variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*${ffac} +variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*2.15159929384811e-06 +variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*${ffac} +variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*2.15159929384811e-06 +variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*${ffac} +variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*2.15159929384811e-06 +variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*${ffac} +variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*2.15159929384811e-06 +variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*${ffac} +variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*2.15159929384811e-06 + +variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*${ffac} +variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*2.15159929384811e-06 +variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*${ffac} +variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*2.15159929384811e-06 +variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*${ffac} +variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*2.15159929384811e-06 +variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*${ffac} +variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*2.15159929384811e-06 + +variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*${ffac} +variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*2.15159929384811e-06 +variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*${ffac} +variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*2.15159929384811e-06 +variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*${ffac} +variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*2.15159929384811e-06 + +variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*${ffac} +variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*2.15159929384811e-06 +variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*${ffac} +variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*2.15159929384811e-06 + +variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*${ffac} +variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*2.15159929384811e-06 + +# Born term + +compute virial all pressure NULL virial +compute born all born/matrix numdiff ${delta} virial +compute born all born/matrix numdiff 1.0e-6 virial +fix avborn all ave/time ${neveryborn} ${nrepeatborn} ${nfreq} c_born[*] ave running +fix avborn all ave/time 100 ${nrepeatborn} ${nfreq} c_born[*] ave running +fix avborn all ave/time 100 15 ${nfreq} c_born[*] ave running +fix avborn all ave/time 100 15 1500 c_born[*] ave running + +variable bfac equal ${pconv}*${nktv2p}/vol +variable bfac equal 0.0001*${nktv2p}/vol +variable bfac equal 0.0001*1602176.5/vol +variable B vector f_avborn*${bfac} +variable B vector f_avborn*0.036516128938577 + +# Kinetic term + +variable kfac equal ${pconv}*${nktv2p}*atoms*${boltz}*${temp}/vol +variable kfac equal 0.0001*${nktv2p}*atoms*${boltz}*${temp}/vol +variable kfac equal 0.0001*1602176.5*atoms*${boltz}*${temp}/vol +variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*${temp}/vol +variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*1477.0/vol +variable K11 equal 4.0*${kfac} +variable K11 equal 4.0*1.00390440086865 +variable K22 equal 4.0*${kfac} +variable K22 equal 4.0*1.00390440086865 +variable K33 equal 4.0*${kfac} +variable K33 equal 4.0*1.00390440086865 +variable K44 equal 2.0*${kfac} +variable K44 equal 2.0*1.00390440086865 +variable K55 equal 2.0*${kfac} +variable K55 equal 2.0*1.00390440086865 +variable K66 equal 2.0*${kfac} +variable K66 equal 2.0*1.00390440086865 + +# Add F, K, and B together + +variable C11 equal v_F11+v_B[1]+v_K11 +variable C22 equal v_F22+v_B[2]+v_K22 +variable C33 equal v_F33+v_B[3]+v_K33 +variable C44 equal v_F44+v_B[4]+v_K44 +variable C55 equal v_F55+v_B[5]+v_K55 +variable C66 equal v_F66+v_B[6]+v_K66 + +variable C12 equal v_F12+v_B[7] +variable C13 equal v_F13+v_B[8] +variable C14 equal v_F14+v_B[9] +variable C15 equal v_F15+v_B[10] +variable C16 equal v_F16+v_B[11] + +variable C23 equal v_F23+v_B[12] +variable C24 equal v_F24+v_B[13] +variable C25 equal v_F25+v_B[14] +variable C26 equal v_F26+v_B[15] + +variable C34 equal v_F34+v_B[16] +variable C35 equal v_F35+v_B[17] +variable C36 equal v_F36+v_B[18] + +variable C45 equal v_F45+v_B[19] +variable C46 equal v_F46+v_B[20] + +variable C56 equal v_F56+v_B[21] + +thermo ${nthermo} +thermo 1500 +thermo_style custom step temp pe press density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[*8] v_B[12] + +thermo_modify norm no + +run ${nrun} +run 150000 +Per MPI rank memory allocation (min/avg/max) = 3.803 | 3.803 | 3.803 Mbytes + Step Temp PotEng Press Density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[1] v_B[2] v_B[3] v_B[4] v_B[5] v_B[6] v_B[7] v_B[8] v_B[12] + 0 1409.2705 -887.74266 -595.80958 2.2938491 0 0 0 -0 -0 -0 -0 -0 -0 -0 -0 -0 0 0 0 0 0 0 0 0 0 + 1500 1543.955 -894.59564 829.29754 2.2938491 1479.8455 -272.48983 -4.1286994 -9.8546328 -7.6109829 -6.9399455 -42.917041 -50.311599 -54.999307 -2.1718852 -0.37897892 0.021065401 136.52661 136.57057 136.8112 99.817258 99.81304 99.70618 74.718855 74.984867 74.922489 + 3000 1533.4697 -891.05441 1291.5832 2.2938491 1482.4036 -135.16653 -4.130281 -8.5756153 -7.6746515 -7.0427547 -50.764257 -49.209172 -60.778328 -1.3700831 -0.4568356 0.20721573 136.58667 136.70561 136.69409 99.903478 99.76887 99.847801 74.700603 74.769035 74.913031 + 4500 1559.2333 -895.95898 -169.5185 2.2938491 1481.5554 110.86891 -4.1325482 -8.0338125 -7.6953586 -7.3762168 -53.430221 -48.29504 -54.657257 -1.3016296 -1.0260182 -0.045906996 136.84569 136.91821 136.90927 100.0598 99.901964 100.07314 74.813284 74.723978 74.90986 + 6000 1417.6434 -891.85991 84.448937 2.2938491 1480.5364 -26.042555 -4.130823 -8.2176554 -7.6691593 -7.5195046 -54.897719 -45.58593 -53.146497 -1.1159385 -0.4148108 -0.34277881 136.73272 136.74579 136.70656 99.899987 99.788575 99.91922 74.858104 74.751356 74.877807 + 7500 1521.8549 -890.45085 -1986.131 2.2938491 1478.7883 -63.188659 -4.131248 -7.9884217 -7.5621903 -7.6827376 -53.505647 -51.167165 -54.069643 -1.0788226 -0.72907125 -0.40595255 136.65015 136.58541 136.66316 99.849936 99.770641 99.833465 74.762105 74.749673 74.793725 + 9000 1481.1098 -893.58876 -302.11196 2.2938491 1480.8996 -86.706608 -4.1308352 -7.8504102 -7.4016325 -7.7875364 -52.129057 -50.748636 -55.590171 -1.0423024 -1.0411667 -0.42332136 136.61748 136.54744 136.63721 99.806859 99.750078 99.824904 74.793868 74.742871 74.75755 + 10500 1602.1539 -891.59953 -120.50983 2.2938491 1481.8078 -58.72234 -4.1309965 -7.979615 -7.4378227 -7.6187667 -51.499039 -50.360191 -52.483908 -0.79006562 -0.97184735 -0.42288111 136.62376 136.57134 136.65198 99.809774 99.788741 99.818781 74.780283 74.754346 74.752685 + 12000 1419.1584 -891.48511 -357.00507 2.2938491 1482.0565 -52.541967 -4.1307476 -7.8017302 -7.3965439 -7.5326968 -51.907957 -50.643325 -53.453282 -0.84401937 -1.0517326 -0.54021711 136.58968 136.54882 136.65563 99.810907 99.792391 99.770152 74.770444 74.788526 74.767629 + 13500 1349.3981 -893.65888 15.31558 2.2938491 1481.1263 -55.35676 -4.1307105 -7.5797633 -7.3093859 -7.5484467 -52.298219 -49.804373 -54.555982 -0.8242492 -1.0633311 -0.58879705 136.59553 136.58666 136.66121 99.806084 99.807326 99.79773 74.783157 74.799104 74.776677 + 15000 1572.7545 -888.05032 -1167.1259 2.2938491 1481.1845 -44.051939 -4.1307308 -7.4870604 -7.3959358 -7.7984973 -53.846519 -49.850023 -54.449806 -0.80437631 -0.98162577 -0.67631044 136.6089 136.60586 136.63322 99.804941 99.816756 99.807316 74.799246 74.79994 74.774964 + 16500 1476.3559 -894.13606 -141.71585 2.2938491 1481.9977 -57.149347 -4.1305532 -7.3563308 -7.7377027 -7.7801895 -55.418093 -50.432917 -55.092322 -0.75882435 -0.91155917 -0.8012947 136.60588 136.59648 136.64052 99.783788 99.813543 99.811844 74.796195 74.795566 74.759748 + 18000 1385.3464 -894.17196 -453.51135 2.2938491 1482.2841 -41.202526 -4.1305936 -7.4001985 -7.9100844 -7.7977726 -55.828868 -51.190641 -56.146338 -0.80951377 -0.88498405 -0.95870035 136.60877 136.58913 136.64391 99.807809 99.807278 99.804971 74.795414 74.787039 74.770228 + 19500 1459.0464 -891.56293 -583.43289 2.2938491 1481.6087 -80.19681 -4.1305727 -7.503849 -7.832224 -8.0680015 -55.621765 -52.943951 -55.834411 -0.84395931 -0.92355108 -1.0598691 136.57225 136.54527 136.59315 99.781928 99.757893 99.808931 74.802468 74.747248 74.742414 + 21000 1425.7724 -893.96346 -2476.1354 2.2938491 1480.7898 -80.510469 -4.1307098 -7.5517651 -7.7540688 -8.1263923 -55.676836 -51.985142 -57.190698 -0.79979707 -0.82062764 -0.96974038 136.62238 136.56316 136.58301 99.770462 99.774612 99.833221 74.817335 74.767434 74.729171 + 22500 1478.3908 -893.03263 356.73894 2.2938491 1481.8216 -56.608103 -4.1307548 -7.5171851 -7.7473191 -8.1531481 -55.174277 -52.991179 -56.943478 -0.83236889 -0.86233325 -0.84237825 136.63109 136.54755 136.58015 99.768999 99.789091 99.834769 74.805682 74.762367 74.709251 + 24000 1559.2834 -895.0061 408.35518 2.2938491 1481.7034 -50.365601 -4.1310012 -7.4371076 -7.6686437 -8.0973363 -55.391365 -53.957438 -56.758804 -0.75624259 -0.7712068 -0.79151732 136.63369 136.569 136.62933 99.801995 99.811857 99.834171 74.784642 74.764728 74.726548 + 25500 1418.8679 -900.05172 1038.8634 2.2938491 1481.7117 -34.795555 -4.1311417 -7.3525995 -7.6549985 -8.0932453 -55.209186 -54.850159 -56.555154 -0.76945854 -0.80520239 -0.87729866 136.65191 136.56496 136.6234 99.797985 99.83181 99.845733 74.777288 74.761405 74.70467 + 27000 1337.6729 -892.54371 -1223.1078 2.2938491 1481.7999 -6.868253 -4.1314105 -7.4344069 -7.670465 -8.0748588 -55.642919 -54.694351 -56.043818 -0.84229089 -0.85050448 -0.8848331 136.69353 136.58737 136.65353 99.816588 99.854571 99.87065 74.779124 74.767968 74.713918 + 28500 1428.3391 -890.39992 1637.2396 2.2938491 1481.456 -5.7648513 -4.1315226 -7.401319 -7.6104928 -8.0522046 -55.924803 -54.963031 -55.354755 -0.80198132 -0.78513105 -0.89948604 136.66669 136.57056 136.6591 99.824707 99.851902 99.853954 74.769147 74.764532 74.720065 + 30000 1610.749 -892.10736 579.88182 2.2938491 1480.9008 6.256216 -4.1316122 -7.4537451 -7.5486694 -7.9515037 -56.204342 -55.065875 -55.139775 -0.83945753 -0.80897524 -0.84944598 136.67155 136.59361 136.64942 99.830699 99.848762 99.869963 74.777778 74.755753 74.718528 + 31500 1424.0387 -892.82589 -1088.8668 2.2938491 1480.8612 27.560648 -4.1318123 -7.4239872 -7.5434979 -7.8962752 -56.813306 -55.891849 -55.592699 -0.90786211 -0.78634826 -0.89364109 136.67764 136.59992 136.66244 99.844569 99.867062 99.872844 74.758315 74.7448 74.710189 + 33000 1608.6242 -892.4438 2546.9882 2.2938491 1481.6562 47.051547 -4.1316992 -7.4646486 -7.5038235 -7.8961468 -57.865394 -55.375621 -56.027867 -0.8910679 -0.84053561 -0.89582173 136.68768 136.59732 136.67152 99.846034 99.880097 99.867468 74.752249 74.751739 74.710642 + 34500 1459.0403 -892.25499 551.36057 2.2938491 1482.1308 44.660322 -4.1317055 -7.4352078 -7.5237108 -7.8649773 -58.468947 -55.357512 -55.779494 -0.84115908 -0.77476537 -0.87458546 136.66595 136.59551 136.65084 99.839323 99.866733 99.8611 74.741493 74.738738 74.709871 + 36000 1421.5526 -896.28506 -29.316911 2.2938491 1481.789 47.541032 -4.1318408 -7.3733107 -7.5190295 -7.8143454 -57.929804 -55.418333 -55.785571 -0.83611043 -0.73869976 -0.86057781 136.67194 136.61145 136.66484 99.85524 99.874475 99.868689 74.735031 74.73536 74.716839 + 37500 1420.8916 -891.82782 -124.77618 2.2938491 1481.4989 50.677557 -4.1319034 -7.351484 -7.4418106 -7.8130188 -57.428955 -55.290755 -55.728856 -0.79501628 -0.76420281 -0.87517695 136.6581 136.61188 136.65931 99.8659 99.870608 99.861288 74.723088 74.734658 74.717 + 39000 1419.8533 -891.85187 775.65186 2.2938491 1481.3759 61.485208 -4.1320474 -7.3143703 -7.3968445 -7.781877 -57.264431 -55.699481 -55.805103 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-0.7559997 -0.93064472 136.60295 136.6295 136.61443 99.859242 99.841072 99.856065 74.711211 74.693396 74.703574 + 129000 1544.571 -892.03159 -527.07176 2.2938491 1482.0193 87.794364 -4.1316821 -7.2698344 -7.4346091 -7.5684319 -57.869829 -55.877329 -55.269055 -0.77585053 -0.73210247 -0.92680166 136.60317 136.63098 136.61634 99.86071 99.839607 99.856208 74.712198 74.695158 74.705047 + 130500 1563.3858 -889.50411 -87.198132 2.2938491 1482.0526 81.485975 -4.1316493 -7.2663101 -7.4269998 -7.5691984 -57.836151 -55.897446 -55.110745 -0.7681867 -0.72744291 -0.91874044 136.59693 136.63004 136.61117 99.858337 99.836672 99.849979 74.711563 74.695134 74.708137 + 132000 1553.6055 -896.15176 740.11093 2.2938491 1481.9674 80.783301 -4.1316735 -7.2824836 -7.4350446 -7.5489937 -57.950565 -55.829897 -55.147418 -0.79446196 -0.73309725 -0.92126843 136.59425 136.62943 136.61481 99.860995 99.838059 99.848436 74.708412 74.695423 74.708926 + 133500 1385.0177 -892.27993 -907.20247 2.2938491 1481.8295 79.187393 -4.1316431 -7.2781202 -7.4600968 -7.5283409 -58.068566 -55.837667 -54.995174 -0.79075959 -0.72422066 -0.92463565 136.58806 136.62239 136.6053 99.858416 99.830029 99.847215 74.70793 74.690917 74.708181 + 135000 1483.9097 -893.96772 -2166.9672 2.2938491 1481.8458 79.724142 -4.1316572 -7.2532514 -7.4529684 -7.5151627 -58.117754 -55.762813 -55.044672 -0.78734824 -0.71937479 -0.9191986 136.5908 136.62612 136.60205 99.856567 99.829771 99.850178 74.711435 74.688994 74.708456 + 136500 1600.2522 -890.70516 609.13895 2.2938491 1481.92 83.006512 -4.1316674 -7.258606 -7.4315875 -7.5020899 -58.1938 -55.794999 -54.94864 -0.77941653 -0.72340994 -0.90867059 136.5924 136.62407 136.6027 99.858372 99.830876 99.850851 74.70873 74.687502 74.705977 + 138000 1502.6753 -890.61112 391.94407 2.2938491 1482.0167 76.016016 -4.1316051 -7.2681189 -7.4332901 -7.5246594 -58.549025 -55.68375 -55.083251 -0.7721303 -0.73534454 -0.91398112 136.5902 136.61295 136.59058 99.848968 99.826477 99.845811 74.7088 74.685769 74.700689 + 139500 1356.6079 -892.88412 443.66566 2.2938491 1482.1012 75.175931 -4.1315823 -7.272648 -7.4202164 -7.5435138 -58.430256 -55.645142 -55.177498 -0.77281637 -0.74277362 -0.90655462 136.58594 136.60941 136.58868 99.8471 99.825215 99.844524 74.704379 74.684246 74.698048 + 141000 1536.8299 -891.3964 1488.9232 2.2938491 1482.1777 70.161617 -4.1315549 -7.2870883 -7.4331937 -7.5306099 -58.52421 -55.722214 -55.042544 -0.74933771 -0.74261337 -0.87760623 136.58324 136.61276 136.58989 99.849169 99.823054 99.843296 74.706773 74.681129 74.703048 + 142500 1436.4404 -893.92271 574.36968 2.2938491 1482.0701 72.237377 -4.1316031 -7.2838066 -7.4093453 -7.5146661 -58.526669 -55.658527 -54.961371 -0.75069722 -0.74058553 -0.87613316 136.58937 136.61441 136.59146 99.848728 99.827923 99.846928 74.706061 74.681733 74.697755 + 144000 1489.9179 -891.89057 874.84954 2.2938491 1482.1193 76.069588 -4.1316094 -7.2964678 -7.3973197 -7.5029947 -58.56494 -55.90659 -54.948484 -0.74022244 -0.75134582 -0.87359031 136.59283 136.61825 136.59298 99.85297 99.828592 99.848855 74.708201 74.681372 74.698936 + 145500 1498.8873 -892.88995 -375.19001 2.2938491 1482.1293 78.637484 -4.1316333 -7.28757 -7.3758785 -7.5097553 -58.819672 -55.915661 -54.947745 -0.73771147 -0.76005783 -0.87268243 136.59805 136.62289 136.59468 99.853239 99.831254 99.853326 74.712898 74.684719 74.697923 + 147000 1522.292 -888.44727 1193.3345 2.2938491 1482.274 82.096416 -4.1316355 -7.2628288 -7.3837513 -7.5079984 -58.864236 -55.949971 -55.052575 -0.72231418 -0.74804745 -0.87292368 136.60062 136.62844 136.59425 99.855419 99.831528 99.855082 74.715145 74.682637 74.701191 + 148500 1570.9693 -893.72505 672.43585 2.2938491 1482.3953 88.359724 -4.1316418 -7.2884009 -7.3644359 -7.5112899 -58.807712 -55.988036 -55.099847 -0.72835513 -0.74530355 -0.87637008 136.60096 136.6326 136.59779 99.857791 99.834031 99.857841 74.715094 74.683359 74.70131 + 150000 1449.0081 -891.81638 -714.54867 2.2938491 1482.3667 90.591195 -4.1316589 -7.3037214 -7.3497793 -7.5219215 -58.757005 -56.00609 -55.081797 -0.72611841 -0.75187625 -0.87207291 136.60564 136.63782 136.59487 99.857615 99.835445 99.86176 74.718484 74.683132 74.699142 +Loop time of 18.3423 on 4 procs for 150000 steps with 216 atoms + +Performance: 541.227 ns/day, 0.044 hours/ns, 8177.811 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.192 | 12.302 | 12.366 | 2.0 | 67.07 +Neigh | 0.16441 | 0.16492 | 0.16576 | 0.1 | 0.90 +Comm | 2.4159 | 2.4795 | 2.5866 | 4.3 | 13.52 +Output | 0.0030494 | 0.0033533 | 0.0042086 | 0.9 | 0.02 +Modify | 3.1243 | 3.1322 | 3.1398 | 0.3 | 17.08 +Other | | 0.2608 | | | 1.42 + +Nlocal: 54 ave 54 max 54 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 334.75 ave 338 max 331 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1426.5 ave 1439 max 1408 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 5706 +Ave neighs/atom = 26.416667 +Neighbor list builds = 2567 +Dangerous builds = 0 + +# Output final values + +include final_output.in +# Average moduli for cubic crystals + +variable C11cubic equal (${C11}+${C22}+${C33})/3.0 +variable C11cubic equal (133.317541070292+${C22}+${C33})/3.0 +variable C11cubic equal (133.317541070292+133.303658933287+${C33})/3.0 +variable C11cubic equal (133.317541070292+133.303658933287+133.088561493082)/3.0 +variable C12cubic equal (${C12}+${C13}+${C23})/3.0 +variable C12cubic equal (73.9923654361203+${C13}+${C23})/3.0 +variable C12cubic equal (73.9923654361203+73.9312552589804+${C23})/3.0 +variable C12cubic equal (73.9923654361203+73.9312552589804+73.8270687089798)/3.0 +variable C44cubic equal (${C44}+${C55}+${C66})/3.0 +variable C44cubic equal (43.1084188147025+${C55}+${C66})/3.0 +variable C44cubic equal (43.1084188147025+45.8371646999798+${C66})/3.0 +variable C44cubic equal (43.1084188147025+45.8371646999798+46.7877718062386)/3.0 + +variable bulkmodulus equal (${C11cubic}+2*${C12cubic})/3.0 +variable bulkmodulus equal (133.236587165554+2*${C12cubic})/3.0 +variable bulkmodulus equal (133.236587165554+2*73.9168964680268)/3.0 +variable shearmodulus1 equal ${C44cubic} +variable shearmodulus1 equal 45.2444517736403 +variable shearmodulus2 equal (${C11cubic}-${C12cubic})/2.0 +variable shearmodulus2 equal (133.236587165554-${C12cubic})/2.0 +variable shearmodulus2 equal (133.236587165554-73.9168964680268)/2.0 +variable poissonratio equal 1.0/(1.0+${C11cubic}/${C12cubic}) +variable poissonratio equal 1.0/(1.0+133.236587165554/${C12cubic}) +variable poissonratio equal 1.0/(1.0+133.236587165554/73.9168964680268) + +# For Stillinger-Weber silicon, the analytical results +# are known to be (E. R. Cowley, 1988): +# C11 = 151.4 GPa +# C12 = 76.4 GPa +# C44 = 56.4 GPa + +#print "=========================================" +#print "Components of the Elastic Constant Tensor" +#print "=========================================" + +print "Elastic Constant C11 = ${C11} ${cunits}" +Elastic Constant C11 = 133.317541070292 GPa +print "Elastic Constant C22 = ${C22} ${cunits}" +Elastic Constant C22 = 133.303658933287 GPa +print "Elastic Constant C33 = ${C33} ${cunits}" +Elastic Constant C33 = 133.088561493082 GPa + +print "Elastic Constant C12 = ${C12} ${cunits}" +Elastic Constant C12 = 73.9923654361203 GPa +print "Elastic Constant C13 = ${C13} ${cunits}" +Elastic Constant C13 = 73.9312552589804 GPa +print "Elastic Constant C23 = ${C23} ${cunits}" +Elastic Constant C23 = 73.8270687089798 GPa + +print "Elastic Constant C44 = ${C44} ${cunits}" +Elastic Constant C44 = 43.1084188147025 GPa +print "Elastic Constant C55 = ${C55} ${cunits}" +Elastic Constant C55 = 45.8371646999798 GPa +print "Elastic Constant C66 = ${C66} ${cunits}" +Elastic Constant C66 = 46.7877718062386 GPa + +print "Elastic Constant C14 = ${C14} ${cunits}" +Elastic Constant C14 = 0.0767019895461112 GPa +print "Elastic Constant C15 = ${C15} ${cunits}" +Elastic Constant C15 = 0.160081312432549 GPa +print "Elastic Constant C16 = ${C16} ${cunits}" +Elastic Constant C16 = -0.0672322473606912 GPa + +print "Elastic Constant C24 = ${C24} ${cunits}" +Elastic Constant C24 = -0.0980703737031021 GPa +print "Elastic Constant C25 = ${C25} ${cunits}" +Elastic Constant C25 = 0.425094496914652 GPa +print "Elastic Constant C26 = ${C26} ${cunits}" +Elastic Constant C26 = -0.061665192022258 GPa + +print "Elastic Constant C34 = ${C34} ${cunits}" +Elastic Constant C34 = -0.0939770954478323 GPa +print "Elastic Constant C35 = ${C35} ${cunits}" +Elastic Constant C35 = 0.10019558502976 GPa +print "Elastic Constant C36 = ${C36} ${cunits}" +Elastic Constant C36 = 0.246165012383149 GPa + +print "Elastic Constant C45 = ${C45} ${cunits}" +Elastic Constant C45 = 0.451034755300606 GPa +print "Elastic Constant C46 = ${C46} ${cunits}" +Elastic Constant C46 = 0.53971304682664 GPa +print "Elastic Constant C56 = ${C56} ${cunits}" +Elastic Constant C56 = -0.243078648160722 GPa + +print "=========================================" +========================================= +print "Average properties for a cubic crystal" +Average properties for a cubic crystal +print "=========================================" +========================================= + +print "Bulk Modulus = ${bulkmodulus} ${cunits}" +Bulk Modulus = 93.6901267005359 GPa +print "Shear Modulus 1 = ${shearmodulus1} ${cunits}" +Shear Modulus 1 = 45.2444517736403 GPa +print "Shear Modulus 2 = ${shearmodulus2} ${cunits}" +Shear Modulus 2 = 29.6598453487636 GPa +print "Poisson Ratio = ${poissonratio}" +Poisson Ratio = 0.356821884775895 + +# summarize sampling protocol + +variable tmp equal atoms +print "Number of atoms = ${tmp}" +Number of atoms = 216 +print "Stress sampling interval = ${nevery}" +Stress sampling interval = 10 +variable tmp equal ${nrun}/${nevery} +variable tmp equal 150000/${nevery} +variable tmp equal 150000/10 +print "Stress sample count = ${tmp}" +Stress sample count = 15000 +print "Born sampling interval = ${neveryborn}" +Born sampling interval = 100 +variable tmp equal ${nrun}/${neveryborn} +variable tmp equal 150000/${neveryborn} +variable tmp equal 150000/100 +print "Born sample count = ${tmp}" +Born sample count = 1500 +Total wall time: 0:00:19 diff --git a/examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.tri.g++.4 b/examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.tri.g++.4 new file mode 100644 index 0000000000..7236d3166a --- /dev/null +++ b/examples/ELASTIC_T/BORN_MATRIX/Silicon/log.16May22.tri.g++.4 @@ -0,0 +1,662 @@ + +# select temperature and pressure (lattice constant) + +variable temp index 1477.0 # temperature of initial sample +variable a index 5.457 # lattice constant + +# select sampling parameters, important for speed/convergence + +variable nthermo index 1500 # interval for thermo output +variable nevery index 10 # stress sampling interval +variable neveryborn index 100 # Born sampling interval +variable timestep index 0.000766 # timestep +variable nlat index 3 # number of lattice unit cells + +# other settings + +variable mass1 index 28.06 # mass +variable tdamp index 0.01 # time constant for thermostat +variable seed index 123457 # seed for thermostat +variable thermostat index 1 # 0 if NVE, 1 if NVT +variable delta index 1.0e-6 # Born numdiff strain magnitude + +# hard-coded rules-of-thumb for run length, etc. + +variable nfreq equal ${nthermo} # interval for averaging output +variable nfreq equal 1500 +variable nrepeat equal floor(${nfreq}/${nevery}) # number of samples +variable nrepeat equal floor(1500/${nevery}) +variable nrepeat equal floor(1500/10) +variable nrepeatborn equal floor(${nfreq}/${neveryborn}) # number of samples +variable nrepeatborn equal floor(1500/${neveryborn}) +variable nrepeatborn equal floor(1500/100) +variable nequil equal 10*${nthermo} # length of equilibration run +variable nequil equal 10*1500 +variable nrun equal 100*${nthermo} # length of equilibrated run +variable nrun equal 100*1500 + +# this generates a general triclinic cell +# conforming to LAMMPS cell (upper triangular) + +units metal +box tilt large + +# unit lattice vectors are +# a1 = (a1x 0 0) +# a2 = (a2x a2y 0) +# a3 = (a3x a3y a3z) + +variable a1x index 1 +variable a2x index 0 +variable a2y index 1 +variable a3x index 0 +variable a3y index 0 +variable a3z index 1 +variable atmp equal $a +variable atmp equal 5.457 +variable l index $a +variable l index 5.457 +variable basis index "basis 0 0 0 basis 0.25 0.25 0.25 basis 0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0 basis 0.75 0.75 0.25" +lattice custom ${l} a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 ${a1x} 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 1.0 0 0 a2 ${a2x} ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 ${a2y} 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 ${a3x} ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 ${a3y} ${a3z} ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 0.2886751345948129 ${a3z} ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 0.2886751345948129 0.8164965809277259 ${basis} spacing 1 1 1 +lattice custom 3.8586817049349893 a1 1.0 0 0 a2 0.4999999999999999 0.8660254037844385 0 a3 0.5 0.2886751345948129 0.8164965809277259 basis 0 0 0 basis 0.25 0.25 0.25 spacing 1 1 1 +Lattice spacing in x,y,z = 3.8586817 3.8586817 3.8586817 + +region box prism 0 ${a1x} 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 ${a2y} 0 ${a3z} ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 0.8660254037844385 0 ${a3z} ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 ${a2x} ${a3x} ${a3y} +region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 0.4999999999999999 ${a3x} ${a3y} +region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 0.4999999999999999 0.5 ${a3y} +region box prism 0 1.0 0 0.8660254037844385 0 0.8164965809277259 0.4999999999999999 0.5 0.2886751345948129 + +create_box 1 box +Created triclinic box = (0 0 0) to (3.8586817 3.3417164 3.1506004) with tilt (1.9293409 1.9293409 1.1139055) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 2 atoms + using lattice units in triclinic box = (0 0 0) to (3.8586817 3.3417164 3.1506004) with tilt (1.9293409 1.9293409 1.1139055) + create_atoms CPU = 0.000 seconds +mass 1 ${mass1} +mass 1 28.06 +replicate ${nlat} ${nlat} ${nlat} +replicate 5 ${nlat} ${nlat} +replicate 5 5 ${nlat} +replicate 5 5 5 +Replicating atoms ... + triclinic box = (0 0 0) to (19.293409 16.708582 15.753002) with tilt (9.6467043 9.6467043 5.5695273) + 2 by 1 by 2 MPI processor grid + 250 atoms + replicate CPU = 0.000 seconds +velocity all create ${temp} 87287 +velocity all create 1477.0 87287 + + + +# Compute initial state + +include potential.in +# NOTE: This script can be modified for different pair styles +# See in.elastic for more info. + +reset_timestep 0 + +# Choose potential +pair_style sw +pair_coeff * * Si.sw Si +Reading sw potential file Si.sw with DATE: 2007-06-11 + +# Setup neighbor style +neighbor 1.0 nsq +neigh_modify once no every 1 delay 0 check yes + +# Setup MD + +timestep ${timestep} +timestep 0.000766 +fix 4 all nve +if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}" +fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 123457 + + +thermo_style custom step temp pe press density +run ${nequil} +run 15000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/nsq + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.059 Mbytes + Step Temp PotEng Press Density + 0 1477 -1083.8249 -4258.3947 2.2938491 + 15000 1496.4515 -1030.8279 1702.5821 2.2938491 +Loop time of 1.93162 on 4 procs for 15000 steps with 250 atoms + +Performance: 513.941 ns/day, 0.047 hours/ns, 7765.521 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.233 | 1.4215 | 1.6958 | 14.2 | 73.59 +Neigh | 0.020173 | 0.022348 | 0.025604 | 1.3 | 1.16 +Comm | 0.15771 | 0.43281 | 0.62056 | 25.8 | 22.41 +Output | 1.2841e-05 | 1.4604e-05 | 1.9543e-05 | 0.0 | 0.00 +Modify | 0.021536 | 0.025134 | 0.030087 | 2.0 | 1.30 +Other | | 0.02978 | | | 1.54 + +Nlocal: 62.5 ave 74 max 58 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 429.5 ave 465 max 391 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1649.5 ave 1943 max 1526 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 6598 +Ave neighs/atom = 26.392 +Neighbor list builds = 261 +Dangerous builds = 0 + +# Run dynamics + +include potential.in +# NOTE: This script can be modified for different pair styles +# See in.elastic for more info. + +reset_timestep 0 + +# Choose potential +pair_style sw +pair_coeff * * Si.sw Si +Reading sw potential file Si.sw with DATE: 2007-06-11 + +# Setup neighbor style +neighbor 1.0 nsq +neigh_modify once no every 1 delay 0 check yes + +# Setup MD + +timestep ${timestep} +timestep 0.000766 +fix 4 all nve +if "${thermostat} == 1" then "fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed}" +fix 5 all langevin ${temp} ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 ${temp} ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 ${tdamp} ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 ${seed} +fix 5 all langevin 1477.0 1477.0 0.01 123457 + + +include output.in +# Setup output + +# Stress fluctuation term F + +compute stress all pressure thermo_temp +variable s1 equal c_stress[1] +variable s2 equal c_stress[2] +variable s3 equal c_stress[3] +variable s4 equal c_stress[6] +variable s5 equal c_stress[5] +variable s6 equal c_stress[4] + +variable s11 equal v_s1*v_s1 +variable s22 equal v_s2*v_s2 +variable s33 equal v_s3*v_s3 +variable s44 equal v_s4*v_s4 +variable s55 equal v_s5*v_s5 +variable s66 equal v_s6*v_s6 +variable s33 equal v_s3*v_s3 +variable s12 equal v_s1*v_s2 +variable s13 equal v_s1*v_s3 +variable s14 equal v_s1*v_s4 +variable s15 equal v_s1*v_s5 +variable s16 equal v_s1*v_s6 +variable s23 equal v_s2*v_s3 +variable s24 equal v_s2*v_s4 +variable s25 equal v_s2*v_s5 +variable s26 equal v_s2*v_s6 +variable s34 equal v_s3*v_s4 +variable s35 equal v_s3*v_s5 +variable s36 equal v_s3*v_s6 +variable s45 equal v_s4*v_s5 +variable s46 equal v_s4*v_s6 +variable s56 equal v_s5*v_s6 + +variable mytemp equal temp +variable mypress equal press +variable mype equal pe/atoms +fix avt all ave/time ${nevery} ${nrepeat} ${nfreq} v_mytemp ave running +fix avt all ave/time 10 ${nrepeat} ${nfreq} v_mytemp ave running +fix avt all ave/time 10 150 ${nfreq} v_mytemp ave running +fix avt all ave/time 10 150 1500 v_mytemp ave running +fix avp all ave/time ${nevery} ${nrepeat} ${nfreq} v_mypress ave running +fix avp all ave/time 10 ${nrepeat} ${nfreq} v_mypress ave running +fix avp all ave/time 10 150 ${nfreq} v_mypress ave running +fix avp all ave/time 10 150 1500 v_mypress ave running +fix avpe all ave/time ${nevery} ${nrepeat} ${nfreq} v_mype ave running +fix avpe all ave/time 10 ${nrepeat} ${nfreq} v_mype ave running +fix avpe all ave/time 10 150 ${nfreq} v_mype ave running +fix avpe all ave/time 10 150 1500 v_mype ave running +fix avs all ave/time ${nevery} ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avs all ave/time 10 ${nrepeat} ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avs all ave/time 10 150 ${nfreq} v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avs all ave/time 10 150 1500 v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 ave running +fix avssq all ave/time ${nevery} ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running +fix avssq all ave/time 10 ${nrepeat} ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running +fix avssq all ave/time 10 150 ${nfreq} v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running +fix avssq all ave/time 10 150 1500 v_s11 v_s22 v_s33 v_s44 v_s55 v_s66 v_s12 v_s13 v_s14 v_s15 v_s16 v_s23 v_s24 v_s25 v_s26 v_s34 v_s35 v_s36 v_s45 v_s46 v_s56 ave running + +# bar to GPa +variable pconv equal 1.0e5/1.0e9 +variable cunits index GPa +# metal unit constants from LAMMPS +# force->nktv2p = 1.6021765e6; +# force->boltz = 8.617343e-5; +variable boltz equal 8.617343e-5 +variable nktv2p equal 1.6021765e6 +variable vkt equal vol/(${boltz}*${temp})/${nktv2p} +variable vkt equal vol/(8.617343e-05*${temp})/${nktv2p} +variable vkt equal vol/(8.617343e-05*1477.0)/${nktv2p} +variable vkt equal vol/(8.617343e-05*1477.0)/1602176.5 +variable ffac equal ${pconv}*${vkt} +variable ffac equal 0.0001*${vkt} +variable ffac equal 0.0001*0.0249027696047235 + +variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*${ffac} +variable F11 equal -(f_avssq[1]-f_avs[1]*f_avs[1])*2.49027696047235e-06 +variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*${ffac} +variable F22 equal -(f_avssq[2]-f_avs[2]*f_avs[2])*2.49027696047235e-06 +variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*${ffac} +variable F33 equal -(f_avssq[3]-f_avs[3]*f_avs[3])*2.49027696047235e-06 +variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*${ffac} +variable F44 equal -(f_avssq[4]-f_avs[4]*f_avs[4])*2.49027696047235e-06 +variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*${ffac} +variable F55 equal -(f_avssq[5]-f_avs[5]*f_avs[5])*2.49027696047235e-06 +variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*${ffac} +variable F66 equal -(f_avssq[6]-f_avs[6]*f_avs[6])*2.49027696047235e-06 + +variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*${ffac} +variable F12 equal -(f_avssq[7]-f_avs[1]*f_avs[2])*2.49027696047235e-06 +variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*${ffac} +variable F13 equal -(f_avssq[8]-f_avs[1]*f_avs[3])*2.49027696047235e-06 +variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*${ffac} +variable F14 equal -(f_avssq[9]-f_avs[1]*f_avs[4])*2.49027696047235e-06 +variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*${ffac} +variable F15 equal -(f_avssq[10]-f_avs[1]*f_avs[5])*2.49027696047235e-06 +variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*${ffac} +variable F16 equal -(f_avssq[11]-f_avs[1]*f_avs[6])*2.49027696047235e-06 + +variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*${ffac} +variable F23 equal -(f_avssq[12]-f_avs[2]*f_avs[3])*2.49027696047235e-06 +variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*${ffac} +variable F24 equal -(f_avssq[13]-f_avs[2]*f_avs[4])*2.49027696047235e-06 +variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*${ffac} +variable F25 equal -(f_avssq[14]-f_avs[2]*f_avs[5])*2.49027696047235e-06 +variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*${ffac} +variable F26 equal -(f_avssq[15]-f_avs[2]*f_avs[6])*2.49027696047235e-06 + +variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*${ffac} +variable F34 equal -(f_avssq[16]-f_avs[3]*f_avs[4])*2.49027696047235e-06 +variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*${ffac} +variable F35 equal -(f_avssq[17]-f_avs[3]*f_avs[5])*2.49027696047235e-06 +variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*${ffac} +variable F36 equal -(f_avssq[18]-f_avs[3]*f_avs[6])*2.49027696047235e-06 + +variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*${ffac} +variable F45 equal -(f_avssq[19]-f_avs[4]*f_avs[5])*2.49027696047235e-06 +variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*${ffac} +variable F46 equal -(f_avssq[20]-f_avs[4]*f_avs[6])*2.49027696047235e-06 + +variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*${ffac} +variable F56 equal -(f_avssq[21]-f_avs[5]*f_avs[6])*2.49027696047235e-06 + +# Born term + +compute virial all pressure NULL virial +compute born all born/matrix numdiff ${delta} virial +compute born all born/matrix numdiff 1.0e-6 virial +fix avborn all ave/time ${neveryborn} ${nrepeatborn} ${nfreq} c_born[*] ave running +fix avborn all ave/time 100 ${nrepeatborn} ${nfreq} c_born[*] ave running +fix avborn all ave/time 100 15 ${nfreq} c_born[*] ave running +fix avborn all ave/time 100 15 1500 c_born[*] ave running + +variable bfac equal ${pconv}*${nktv2p}/vol +variable bfac equal 0.0001*${nktv2p}/vol +variable bfac equal 0.0001*1602176.5/vol +variable B vector f_avborn*${bfac} +variable B vector f_avborn*0.0315499354029305 + +# Kinetic term + +variable kfac equal ${pconv}*${nktv2p}*atoms*${boltz}*${temp}/vol +variable kfac equal 0.0001*${nktv2p}*atoms*${boltz}*${temp}/vol +variable kfac equal 0.0001*1602176.5*atoms*${boltz}*${temp}/vol +variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*${temp}/vol +variable kfac equal 0.0001*1602176.5*atoms*8.617343e-05*1477.0/vol +variable K11 equal 4.0*${kfac} +variable K11 equal 4.0*1.00390440086865 +variable K22 equal 4.0*${kfac} +variable K22 equal 4.0*1.00390440086865 +variable K33 equal 4.0*${kfac} +variable K33 equal 4.0*1.00390440086865 +variable K44 equal 2.0*${kfac} +variable K44 equal 2.0*1.00390440086865 +variable K55 equal 2.0*${kfac} +variable K55 equal 2.0*1.00390440086865 +variable K66 equal 2.0*${kfac} +variable K66 equal 2.0*1.00390440086865 + +# Add F, K, and B together + +variable C11 equal v_F11+v_B[1]+v_K11 +variable C22 equal v_F22+v_B[2]+v_K22 +variable C33 equal v_F33+v_B[3]+v_K33 +variable C44 equal v_F44+v_B[4]+v_K44 +variable C55 equal v_F55+v_B[5]+v_K55 +variable C66 equal v_F66+v_B[6]+v_K66 + +variable C12 equal v_F12+v_B[7] +variable C13 equal v_F13+v_B[8] +variable C14 equal v_F14+v_B[9] +variable C15 equal v_F15+v_B[10] +variable C16 equal v_F16+v_B[11] + +variable C23 equal v_F23+v_B[12] +variable C24 equal v_F24+v_B[13] +variable C25 equal v_F25+v_B[14] +variable C26 equal v_F26+v_B[15] + +variable C34 equal v_F34+v_B[16] +variable C35 equal v_F35+v_B[17] +variable C36 equal v_F36+v_B[18] + +variable C45 equal v_F45+v_B[19] +variable C46 equal v_F46+v_B[20] + +variable C56 equal v_F56+v_B[21] + +thermo ${nthermo} +thermo 1500 +thermo_style custom step temp pe press density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[*8] v_B[12] + +thermo_modify norm no + +run ${nrun} +run 150000 +Per MPI rank memory allocation (min/avg/max) = 3.808 | 3.808 | 3.809 Mbytes + Step Temp PotEng Press Density f_avt f_avp f_avpe v_F11 v_F22 v_F33 v_F44 v_F55 v_F66 v_F12 v_F13 v_F23 v_B[1] v_B[2] v_B[3] v_B[4] v_B[5] v_B[6] v_B[7] v_B[8] v_B[12] + 0 1496.4515 -1030.8279 1702.5821 2.2938491 0 0 0 -0 -0 -0 -0 -0 -0 -0 -0 -0 0 0 0 0 0 0 0 0 0 + 1500 1488.0457 -1029.7336 235.49231 2.2938491 1491.6476 -209.95869 -4.1259067 -63.72574 -52.347237 -72.863469 -20.2529 -21.202225 -36.80768 15.820914 36.256996 27.837899 205.06161 205.28482 228.74061 53.516205 53.666764 76.479575 51.898427 28.841484 28.947835 + 3000 1375.6945 -1032.3272 -1432.388 2.2938491 1483.7188 -14.944433 -4.1309886 -67.857182 -50.461537 -79.041956 -20.359329 -18.394118 -30.634049 16.973116 39.991949 29.200709 205.96072 205.57169 228.76797 53.760188 53.974806 76.829718 51.809223 28.715153 28.726595 + 4500 1526.5784 -1034.4597 1558.1337 2.2938491 1482.7867 -70.886348 -4.1310256 -67.022382 -54.684704 -77.069485 -22.576461 -17.672784 -32.228898 21.458044 38.393569 27.72595 204.72251 205.88009 229.07903 53.899658 53.829006 76.717342 51.727843 28.636004 28.863718 + 6000 1491.1951 -1030.0995 562.54917 2.2938491 1482.4806 -60.021349 -4.1307545 -66.909586 -58.886858 -80.148099 -22.601629 -19.09635 -33.473899 22.377747 38.855891 30.853996 204.70732 205.70649 229.01661 53.84119 53.800462 76.711553 51.690081 28.694904 28.797116 + 7500 1330.8214 -1035.6828 -1407.4142 2.2938491 1480.7544 -63.898974 -4.1310393 -62.886575 -58.471219 -80.882593 -20.651266 -18.941729 -34.494541 18.287621 38.644547 32.466665 204.67832 205.92138 228.89129 53.887237 53.779706 76.803588 51.754653 28.661714 28.868533 + 9000 1377.3139 -1030.6102 -814.50808 2.2938491 1480.0394 -57.969892 -4.1308955 -62.399927 -57.505746 -80.761377 -20.199819 -21.000829 -36.738929 17.319159 39.700869 31.315234 204.64296 206.17515 228.48224 53.911268 53.704831 76.8708 51.796155 28.641886 28.861077 + 10500 1419.4538 -1032.4784 -554.39941 2.2938491 1481.1811 -7.9992199 -4.1309985 -59.045791 -61.164487 -82.861664 -19.890936 -21.168588 -35.873778 16.458244 37.100379 35.570692 204.9188 205.93531 228.57289 53.947197 53.739418 76.918077 51.784088 28.653206 28.87283 + 12000 1442.3335 -1030.2902 -131.99922 2.2938491 1482.4991 25.724832 -4.1307257 -58.119089 -60.519191 -82.155615 -20.069823 -21.727839 -36.795312 16.944019 35.542297 35.788632 205.06536 205.89715 228.49105 53.949154 53.764738 76.945863 51.812548 28.698335 28.903557 + 13500 1618.255 -1034.0691 448.39746 2.2938491 1482.9429 33.42958 -4.1306128 -59.840288 -61.599932 -82.215965 -20.598551 -21.492035 -36.443374 17.607876 36.241716 35.998172 205.07866 205.84943 228.61637 53.944979 53.774191 76.903895 51.792701 28.74114 28.89238 + 15000 1364.3796 -1029.6878 -966.13025 2.2938491 1483.2726 65.784103 -4.1306007 -58.826126 -60.177687 -80.570212 -20.026628 -22.061421 -37.332987 16.618347 35.824117 34.991167 205.15731 205.79483 228.63407 53.929721 53.813353 76.896163 51.776923 28.752029 28.878669 + 16500 1669.1757 -1031.0699 43.341777 2.2938491 1483.2491 18.99268 -4.1304591 -59.962016 -59.15211 -80.102432 -20.399129 -22.025441 -37.82746 17.082159 36.290705 33.775651 205.14266 205.7193 228.63038 53.925355 53.785453 76.855119 51.737872 28.759369 28.898142 + 18000 1550.5382 -1027.3945 -1246.0289 2.2938491 1483.6491 5.7408759 -4.1303353 -59.35016 -58.728701 -78.818663 -20.150701 -21.942883 -37.891844 17.203814 35.337637 33.285126 205.13384 205.6063 228.57531 53.891378 53.769275 76.832714 51.74568 28.791121 28.877624 + 19500 1629.5036 -1036.9849 -451.26178 2.2938491 1484.1226 27.288331 -4.1304459 -58.665989 -60.109261 -78.714857 -20.404554 -21.983442 -37.992827 17.117122 34.608111 34.643094 205.23998 205.53366 228.59186 53.890849 53.787956 76.856299 51.736162 28.786354 28.85888 + 21000 1472.5544 -1032.859 -20.186692 2.2938491 1483.3486 19.365496 -4.130639 -59.030496 -61.687931 -79.499878 -21.045487 -21.978669 -37.750071 17.282482 34.752705 35.830146 205.166 205.4977 228.68839 53.897034 53.798516 76.833481 51.716388 28.777538 28.853221 + 22500 1538.3331 -1029.4222 -1516.1779 2.2938491 1483.9369 9.3663668 -4.1304658 -59.601342 -61.528294 -79.886775 -21.058116 -21.744815 -37.415441 17.458006 35.03524 35.490302 205.15957 205.3737 228.66857 53.875938 53.82329 76.813455 51.710539 28.807394 28.846491 + 24000 1640.6306 -1032.8747 1820.5076 2.2938491 1484.3582 -2.9605818 -4.1303985 -60.752912 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1482.7843 -4.5972195 -4.1307269 -61.669058 -59.838425 -77.745234 -21.161305 -20.848334 -37.830906 17.174454 35.604439 33.297851 205.32668 205.43762 228.42017 53.889381 53.883438 76.823854 51.733939 28.794303 28.822327 + 121500 1407.0748 -1031.8136 426.75808 2.2938491 1482.8284 -1.6468876 -4.1307603 -61.64701 -59.903233 -77.693914 -21.163628 -20.835781 -37.828167 17.171387 35.563809 33.348664 205.34563 205.44066 228.4023 53.88813 53.886137 76.827345 51.735371 28.794168 28.819736 + 123000 1526.2861 -1032.537 852.79109 2.2938491 1482.9332 5.0560365 -4.1307796 -61.724187 -59.904131 -77.473899 -21.179869 -20.815648 -37.857571 17.267887 35.516275 33.238968 205.36759 205.43856 228.38631 53.885394 53.886842 76.832314 51.732243 28.791888 28.813868 + 124500 1529.8037 -1031.1582 -92.453284 2.2938491 1483.0597 8.0257434 -4.130767 -61.73912 -59.872674 -77.532647 -21.149928 -20.801849 -37.741413 17.188 35.59366 33.235229 205.37362 205.43069 228.39692 53.88626 53.886586 76.834567 51.73587 28.793201 28.81626 + 126000 1496.3891 -1033.1452 -367.03965 2.2938491 1483.0771 4.6045133 -4.1307269 -61.729431 -59.954414 -77.338248 -21.179207 -20.784619 -37.762061 17.353033 35.439541 33.189469 205.36796 205.44072 228.37772 53.885265 53.881811 76.830859 51.738138 28.792247 28.818739 + 127500 1466.1306 -1030.612 -926.29759 2.2938491 1483.133 11.366773 -4.1307722 -61.602447 -59.920526 -77.282372 -21.159672 -20.75159 -37.719968 17.307656 35.296921 33.236486 205.37779 205.44691 228.38745 53.887086 53.885763 76.836326 51.737488 28.792599 28.815257 + 129000 1569.3651 -1032.9186 -442.35004 2.2938491 1483.1369 10.328658 -4.1307387 -61.543466 -59.942662 -77.483904 -21.119911 -20.722378 -37.671723 17.281249 35.232627 33.459675 205.36599 205.43931 228.40108 53.884216 53.882413 76.831442 51.737409 28.790919 28.811477 + 130500 1421.911 -1031.8139 -758.70123 2.2938491 1483.0449 11.4085 -4.1307613 -61.333773 -59.934246 -77.426746 -21.113826 -20.713965 -37.674443 17.157344 35.141168 33.569733 205.36146 205.44547 228.4022 53.886232 53.879268 76.832738 51.73627 28.786769 28.811493 + 132000 1524.2191 -1037.407 -480.85722 2.2938491 1482.8528 8.9287162 -4.1308006 -61.561432 -60.092757 -77.742507 -21.167795 -20.674863 -37.639706 17.29371 35.275171 33.678108 205.36428 205.45116 228.4058 53.889052 53.879475 76.834536 51.73562 28.786514 28.811264 + 133500 1494.6866 -1034.7465 416.3259 2.2938491 1482.8997 8.7918538 -4.1307995 -61.539391 -60.210309 -78.095947 -21.12506 -20.675829 -37.641619 17.068859 35.348266 34.049804 205.37443 205.45053 228.39031 53.888328 53.87864 76.837876 51.741192 28.786138 28.811558 + 135000 1569.7047 -1036.5833 1648.5811 2.2938491 1482.8373 16.413757 -4.1308862 -61.379715 -60.19875 -77.885213 -21.077149 -20.659689 -37.571815 17.039133 35.160383 34.027006 205.38045 205.47385 228.40044 53.89379 53.883916 76.84446 51.74077 28.782168 28.811503 + 136500 1434.076 -1032.3999 1440.6873 2.2938491 1482.8065 20.877471 -4.130942 -61.250129 -60.36518 -77.797762 -21.173422 -20.644652 -37.555746 17.168354 34.98673 34.050232 205.39567 205.46987 228.41208 53.893145 53.888561 76.850201 51.742217 28.782951 28.809364 + 138000 1435.6229 -1027.2932 -1994.0334 2.2938491 1482.9676 28.338068 -4.1309771 -61.286555 -60.502324 -77.929763 -21.144817 -20.627874 -37.5188 16.99209 35.098588 34.233379 205.38967 205.48076 228.41949 53.897481 53.889052 76.852273 51.743864 28.782553 28.811336 + 139500 1351.2102 -1032.4433 -239.90235 2.2938491 1482.9605 27.292315 -4.1309341 -61.209087 -60.465858 -77.765563 -21.106356 -20.671478 -37.691344 16.943971 35.047976 34.174565 205.38424 205.48042 228.42161 53.896767 53.885832 76.847548 51.746591 28.779555 28.812114 + 141000 1467.5087 -1031.9354 -532.99883 2.2938491 1482.8932 24.307649 -4.1309051 -61.070518 -60.441795 -77.624715 -21.086802 -20.640868 -37.683803 17.017529 34.883575 34.096205 205.37075 205.48554 228.42021 53.896931 53.882672 76.844472 51.745488 28.777347 28.815227 + 142500 1426.8036 -1029.0269 475.29365 2.2938491 1482.9486 28.873848 -4.1309222 -61.253743 -60.394307 -77.623948 -21.117683 -20.666512 -37.724806 17.009433 34.985626 34.037536 205.38057 205.50055 228.40554 53.898614 53.880885 76.846518 51.744358 28.772507 28.8159 + 144000 1442.207 -1031.8281 666.41114 2.2938491 1482.9324 27.849865 -4.1309475 -61.168217 -60.212673 -77.584118 -21.079119 -20.692903 -37.826824 16.878262 35.048543 34.002324 205.37899 205.51754 228.39212 53.90079 53.88167 76.847699 51.746645 28.771418 28.817434 + 145500 1513.7861 -1032.8894 103.68291 2.2938491 1483.1433 26.889484 -4.1309369 -61.076852 -60.104649 -77.709917 -21.033322 -20.670939 -37.779427 16.717574 35.122343 34.057639 205.3625 205.52972 228.37916 53.90269 53.879604 76.847902 51.74393 28.76916 28.820449 + 147000 1403.8295 -1038.4747 125.48856 2.2938491 1483.0944 25.436764 -4.1309291 -61.058221 -60.015165 -77.827606 -21.025708 -20.75728 -37.905513 16.756237 35.091941 34.043829 205.36839 205.52553 228.38543 53.902592 53.879578 76.848283 51.744624 28.771608 28.822339 + 148500 1570.4334 -1030.4725 1176.9001 2.2938491 1482.9036 26.018243 -4.1309919 -60.988967 -59.970975 -77.596029 -21.062881 -20.789165 -38.050798 16.784906 34.917316 34.005084 205.36511 205.5204 228.39472 53.905268 53.883557 76.849572 51.742284 28.771597 28.820426 + 150000 1637.0679 -1032.2165 1094.5581 2.2938491 1482.9569 27.608241 -4.1310012 -61.014673 -59.868323 -77.559954 -21.028486 -20.762668 -37.995752 16.75055 34.948738 33.9703 205.36993 205.53181 228.3843 53.905331 53.882296 76.852069 51.742975 28.773161 28.820754 +Loop time of 23.1063 on 4 procs for 150000 steps with 250 atoms + +Performance: 429.638 ns/day, 0.056 hours/ns, 6491.724 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.514 | 15.049 | 16.345 | 27.6 | 65.13 +Neigh | 0.22265 | 0.23987 | 0.26064 | 2.8 | 1.04 +Comm | 2.4163 | 3.7264 | 5.2764 | 56.0 | 16.13 +Output | 0.0032872 | 0.0035512 | 0.0043178 | 0.7 | 0.02 +Modify | 3.7671 | 3.7877 | 3.8007 | 0.7 | 16.39 +Other | | 0.2998 | | | 1.30 + +Nlocal: 62.5 ave 88 max 40 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 432.75 ave 543 max 326 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1650.5 ave 2334 max 1048 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 6602 +Ave neighs/atom = 26.408 +Neighbor list builds = 2667 +Dangerous builds = 0 + +# Output final values + +include final_output.in +# Average moduli for cubic crystals + +variable C11cubic equal (${C11}+${C22}+${C33})/3.0 +variable C11cubic equal (148.370873646034+${C22}+${C33})/3.0 +variable C11cubic equal (148.370873646034+149.679104177467+${C33})/3.0 +variable C11cubic equal (148.370873646034+149.679104177467+154.839963498785)/3.0 +variable C12cubic equal (${C12}+${C13}+${C23})/3.0 +variable C12cubic equal (68.4935246016777+${C13}+${C23})/3.0 +variable C12cubic equal (68.4935246016777+63.7218992685599+${C23})/3.0 +variable C12cubic equal (68.4935246016777+63.7218992685599+62.7910539636263)/3.0 +variable C44cubic equal (${C44}+${C55}+${C66})/3.0 +variable C44cubic equal (34.8846541689484+${C55}+${C66})/3.0 +variable C44cubic equal (34.8846541689484+35.1274361331555+${C66})/3.0 +variable C44cubic equal (34.8846541689484+35.1274361331555+40.8641262264389)/3.0 + +variable bulkmodulus equal (${C11cubic}+2*${C12cubic})/3.0 +variable bulkmodulus equal (150.963313774095+2*${C12cubic})/3.0 +variable bulkmodulus equal (150.963313774095+2*65.0021592779546)/3.0 +variable shearmodulus1 equal ${C44cubic} +variable shearmodulus1 equal 36.9587388428476 +variable shearmodulus2 equal (${C11cubic}-${C12cubic})/2.0 +variable shearmodulus2 equal (150.963313774095-${C12cubic})/2.0 +variable shearmodulus2 equal (150.963313774095-65.0021592779546)/2.0 +variable poissonratio equal 1.0/(1.0+${C11cubic}/${C12cubic}) +variable poissonratio equal 1.0/(1.0+150.963313774095/${C12cubic}) +variable poissonratio equal 1.0/(1.0+150.963313774095/65.0021592779546) + +# For Stillinger-Weber silicon, the analytical results +# are known to be (E. R. Cowley, 1988): +# C11 = 151.4 GPa +# C12 = 76.4 GPa +# C44 = 56.4 GPa + +#print "=========================================" +#print "Components of the Elastic Constant Tensor" +#print "=========================================" + +print "Elastic Constant C11 = ${C11} ${cunits}" +Elastic Constant C11 = 148.370873646034 GPa +print "Elastic Constant C22 = ${C22} ${cunits}" +Elastic Constant C22 = 149.679104177467 GPa +print "Elastic Constant C33 = ${C33} ${cunits}" +Elastic Constant C33 = 154.839963498785 GPa + +print "Elastic Constant C12 = ${C12} ${cunits}" +Elastic Constant C12 = 68.4935246016777 GPa +print "Elastic Constant C13 = ${C13} ${cunits}" +Elastic Constant C13 = 63.7218992685599 GPa +print "Elastic Constant C23 = ${C23} ${cunits}" +Elastic Constant C23 = 62.7910539636263 GPa + +print "Elastic Constant C44 = ${C44} ${cunits}" +Elastic Constant C44 = 34.8846541689484 GPa +print "Elastic Constant C55 = ${C55} ${cunits}" +Elastic Constant C55 = 35.1274361331555 GPa +print "Elastic Constant C66 = ${C66} ${cunits}" +Elastic Constant C66 = 40.8641262264389 GPa + +print "Elastic Constant C14 = ${C14} ${cunits}" +Elastic Constant C14 = 6.92404731313863 GPa +print "Elastic Constant C15 = ${C15} ${cunits}" +Elastic Constant C15 = -0.241854528091832 GPa +print "Elastic Constant C16 = ${C16} ${cunits}" +Elastic Constant C16 = -0.348583506816062 GPa + +print "Elastic Constant C24 = ${C24} ${cunits}" +Elastic Constant C24 = -8.12880441353851 GPa +print "Elastic Constant C25 = ${C25} ${cunits}" +Elastic Constant C25 = 0.489292435379784 GPa +print "Elastic Constant C26 = ${C26} ${cunits}" +Elastic Constant C26 = 0.823159952503936 GPa + +print "Elastic Constant C34 = ${C34} ${cunits}" +Elastic Constant C34 = 0.696244884461012 GPa +print "Elastic Constant C35 = ${C35} ${cunits}" +Elastic Constant C35 = 0.0721961245198595 GPa +print "Elastic Constant C36 = ${C36} ${cunits}" +Elastic Constant C36 = -0.201416093587799 GPa + +print "Elastic Constant C45 = ${C45} ${cunits}" +Elastic Constant C45 = -0.310665193707046 GPa +print "Elastic Constant C46 = ${C46} ${cunits}" +Elastic Constant C46 = -0.491041219509184 GPa +print "Elastic Constant C56 = ${C56} ${cunits}" +Elastic Constant C56 = 7.93280717781775 GPa + +print "=========================================" +========================================= +print "Average properties for a cubic crystal" +Average properties for a cubic crystal +print "=========================================" +========================================= + +print "Bulk Modulus = ${bulkmodulus} ${cunits}" +Bulk Modulus = 93.6558774433347 GPa +print "Shear Modulus 1 = ${shearmodulus1} ${cunits}" +Shear Modulus 1 = 36.9587388428476 GPa +print "Shear Modulus 2 = ${shearmodulus2} ${cunits}" +Shear Modulus 2 = 42.9805772480702 GPa +print "Poisson Ratio = ${poissonratio}" +Poisson Ratio = 0.300984033972359 + +# summarize sampling protocol + +variable tmp equal atoms +print "Number of atoms = ${tmp}" +Number of atoms = 250 +print "Stress sampling interval = ${nevery}" +Stress sampling interval = 10 +variable tmp equal ${nrun}/${nevery} +variable tmp equal 150000/${nevery} +variable tmp equal 150000/10 +print "Stress sample count = ${tmp}" +Stress sample count = 15000 +print "Born sampling interval = ${neveryborn}" +Born sampling interval = 100 +variable tmp equal ${nrun}/${neveryborn} +variable tmp equal 150000/${neveryborn} +variable tmp equal 150000/100 +print "Born sample count = ${tmp}" +Born sample count = 1500 +Total wall time: 0:00:25 From dbb3e75f24f658ae68c6852d8fa4da78aa2ea1a2 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 17 May 2022 11:02:42 -0600 Subject: [PATCH 27/31] change partial to random --- doc/src/delete_atoms.rst | 26 +++++++++++++------------- src/delete_atoms.cpp | 32 ++++++++++++++++---------------- src/delete_atoms.h | 2 +- 3 files changed, 30 insertions(+), 30 deletions(-) diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index a12aa290f3..4b74ea66f6 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -20,8 +20,8 @@ Syntax cutoff = delete one atom from pairs of atoms within the cutoff (distance units) group1-ID = one atom in pair must be in this group group2-ID = other atom in pair must be in this group - *partial* args = pstyle value flag group-ID region-ID seed - pstyle = *fraction* or *count* + *random* args = ranstyle value flag group-ID region-ID seed + ranstyle = *fraction* or *count* for *fraction*: value = fraction (0.0 to 1.0) of eligible atoms to delete flag = no/off for fast approximate deletion, yes/on for exact deletion @@ -52,9 +52,9 @@ Examples delete_atoms region sphere compress no delete_atoms overlap 0.3 all all delete_atoms overlap 0.5 solvent colloid - delete_atoms partial fraction 0.1 1 all cube 482793 bond yes - delete_atoms partial fraction 0.3 0 polymer NULL 482793 bond yes - delete_atoms partial count 500 0 ions NULL 482793 + delete_atoms random fraction 0.1 1 all cube 482793 bond yes + delete_atoms random fraction 0.3 0 polymer NULL 482793 bond yes + delete_atoms random count 500 0 ions NULL 482793 detele_atoms variable checkers Description @@ -88,12 +88,12 @@ have occurred that no atom pairs within the cutoff will remain minimum number of atoms will be deleted, or that the same atoms will be deleted when running on different numbers of processors. -For style *partial* a subset of eligible atoms are deleted. Which +For style *random* a subset of eligible atoms are deleted. Which atoms to delete are chosen randomly using the specified random number *seed*. In all cases, which atoms are deleted may vary when running on different numbers of processors. -For *pstyle* = *fraction*, the specified fraction *value*(0.0 to 1.0) of +For *ranstyle* = *fraction*, the specified fraction *value*(0.0 to 1.0) of eligible atoms are deleted. If the *flag* is set to no/off/0, then the number of deleted atoms will be approximate, but the operation will always be fast. If instead the *flag* is set to yes/on/1, then the @@ -101,14 +101,14 @@ number deleted will be match the requested fraction as close as possible, but for very large systems the selection of deleted atoms will take additional time to determine. -For *pstyle* = *count*, the specified integer *value* is the number of -eligible atoms are deleted. If the *flag* is set to no/off/0, then -if the requested number is larger then the number of eligible atoms, -a warning is issued and only the eligible atoms are deleted instead of +For *ranstyle* = *count*, the specified integer *value* is the number +of eligible atoms are deleted. If the *flag* is set to no/off/0, then +if the requested number is larger then the number of eligible atoms, a +warning is issued and only the eligible atoms are deleted instead of the requested *value*. If the *flag* is set to yes/on/1, an error is triggered instead and LAMMPS will exit. For very large systems the -selection of atoms to delete may take additional time same as for requesting -the exact fraction with time as *pstyle* = *fraction*. +selection of atoms to delete may take additional time same as for +requesting the exact fraction with time as *pstyle* = *fraction*. Which atoms are eligible for deletion for style *partial* is determined by the specified *group-ID* and *region-ID*. To be eligible, an atom diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index aae7c24898..0c9e9784a6 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -73,13 +73,13 @@ void DeleteAtoms::command(int narg, char **arg) delete_region(narg, arg); else if (strcmp(arg[0], "overlap") == 0) delete_overlap(narg, arg); - else if (strcmp(arg[0], "partial") == 0) - delete_partial(narg, arg); + else if (strcmp(arg[0], "random") == 0) + delete_random(narg, arg); // deprecated porosity option, now included in new partial option else if (strcmp(arg[0], "porosity") == 0) { error->all(FLERR, "The delete_atoms 'porosity' keyword has been removed.\n" - "Please use: delete_atoms partial fraction frac exact group-ID region-ID seed\n"); + "Please use: delete_atoms random fraction frac exact group-ID region-ID seed\n"); } else if (strcmp(arg[0], "variable") == 0) delete_variable(narg, arg); else @@ -422,38 +422,38 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) delete specified portion of atoms within group and/or region ------------------------------------------------------------------------- */ -void DeleteAtoms::delete_partial(int narg, char **arg) +void DeleteAtoms::delete_random(int narg, char **arg) { - if (narg < 7) utils::missing_cmd_args(FLERR, "delete_atoms partial", error); + if (narg < 7) utils::missing_cmd_args(FLERR, "delete_atoms random", error); - int partial_style = UNKNOWN; + int random_style = UNKNOWN; bool exactflag = false; bool errorflag = false; bigint ncount = 0; double fraction = 0.0; if (strcmp(arg[1], "fraction") == 0) { - partial_style = FRACTION; + random_style = FRACTION; fraction = utils::numeric(FLERR, arg[2], false, lmp); exactflag = utils::logical(FLERR, arg[3], false, lmp); if (fraction < 0.0 || fraction > 1.0) - error->all(FLERR, "Delete_atoms partial fraction has invalid value: {}", fraction); + error->all(FLERR, "Delete_atoms random fraction has invalid value: {}", fraction); } else if (strcmp(arg[1], "count") == 0) { - partial_style = COUNT; + random_style = COUNT; ncount = utils::bnumeric(FLERR, arg[2], false, lmp); errorflag = utils::logical(FLERR, arg[3], false, lmp); - if (ncount < 0) error->all(FLERR, "Delete_atoms partial count has invalid value: {}", ncount); + if (ncount < 0) error->all(FLERR, "Delete_atoms random count has invalid value: {}", ncount); exactflag = true; } else { - error->all(FLERR, "Unknown delete_atoms partial style: {}", arg[1]); + error->all(FLERR, "Unknown delete_atoms random style: {}", arg[1]); } int igroup = group->find(arg[4]); - if (igroup == -1) error->all(FLERR, "Could not find delete_atoms partial group ID {}", arg[4]); + if (igroup == -1) error->all(FLERR, "Could not find delete_atoms random group ID {}", arg[4]); auto region = domain->get_region_by_id(arg[5]); if (!region && (strcmp(arg[5], "NULL") != 0)) - error->all(FLERR, "Could not find delete_atoms partial region ID {}", arg[5]); + error->all(FLERR, "Could not find delete_atoms random region ID {}", arg[5]); int seed = utils::inumeric(FLERR, arg[6], false, lmp); options(narg - 7, &arg[7]); @@ -476,7 +476,7 @@ void DeleteAtoms::delete_partial(int narg, char **arg) // delete approximate fraction of atoms in both group and region - if (partial_style == FRACTION && !exactflag) { + if (random_style == FRACTION && !exactflag) { for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; @@ -504,9 +504,9 @@ void DeleteAtoms::delete_partial(int narg, char **arg) bigint allcount; MPI_Allreduce(&bcount, &allcount, 1, MPI_LMP_BIGINT, MPI_SUM, world); - if (partial_style == FRACTION) { + if (random_style == FRACTION) { ncount = static_cast(fraction * allcount); - } else if (partial_style == COUNT) { + } else if (random_style == COUNT) { if (ncount > allcount) { auto mesg = fmt::format("Delete_atoms count of {} exceeds number of eligible atoms {}", ncount, allcount); diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 0fbddf925c..26754a5492 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -38,7 +38,7 @@ class DeleteAtoms : public Command { void delete_group(int, char **); void delete_region(int, char **); void delete_overlap(int, char **); - void delete_partial(int, char **); + void delete_random(int, char **); void delete_variable(int, char **); void delete_bond(); From d487ab10e2672f50f0212b1a179536e53f976441 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 17 May 2022 12:00:40 -0600 Subject: [PATCH 28/31] doc page and unittest tweaks --- doc/src/delete_atoms.rst | 50 ++++++++++++------------- unittest/commands/test_delete_atoms.cpp | 28 +++++++------- 2 files changed, 39 insertions(+), 39 deletions(-) diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index 4b74ea66f6..9777f16cc9 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -10,7 +10,7 @@ Syntax delete_atoms style args keyword value ... -* style = *group* or *region* or *overlap* or *partial* or *variable* +* style = *group* or *region* or *overlap* or *random* or *variable* .. parsed-literal:: @@ -20,14 +20,14 @@ Syntax cutoff = delete one atom from pairs of atoms within the cutoff (distance units) group1-ID = one atom in pair must be in this group group2-ID = other atom in pair must be in this group - *random* args = ranstyle value flag group-ID region-ID seed + *random* args = ranstyle value eflag group-ID region-ID seed ranstyle = *fraction* or *count* for *fraction*: value = fraction (0.0 to 1.0) of eligible atoms to delete - flag = no/off for fast approximate deletion, yes/on for exact deletion + eflag = *no* for fast approximate deletion, *yes* for exact deletion for *count*: value = number of atoms to delete - flag = no/off for warning if count > eligible atoms, yes/on for error + eflag = *no* for warning if count > eligible atoms, *yes* for error group-ID = group within which to perform deletions region-ID = region within which to perform deletions or NULL to only impose the group criterion @@ -52,9 +52,9 @@ Examples delete_atoms region sphere compress no delete_atoms overlap 0.3 all all delete_atoms overlap 0.5 solvent colloid - delete_atoms random fraction 0.1 1 all cube 482793 bond yes - delete_atoms random fraction 0.3 0 polymer NULL 482793 bond yes - delete_atoms random count 500 0 ions NULL 482793 + delete_atoms random fraction 0.1 yes all cube 482793 bond yes + delete_atoms random fraction 0.3 no polymer NULL 482793 bond yes + delete_atoms random count 500 no ions NULL 482793 detele_atoms variable checkers Description @@ -90,31 +90,31 @@ be deleted when running on different numbers of processors. For style *random* a subset of eligible atoms are deleted. Which atoms to delete are chosen randomly using the specified random number -*seed*. In all cases, which atoms are deleted may vary when running -on different numbers of processors. +*seed*. Which atoms are deleted may vary when running on different +numbers of processors. -For *ranstyle* = *fraction*, the specified fraction *value*(0.0 to 1.0) of -eligible atoms are deleted. If the *flag* is set to no/off/0, then the -number of deleted atoms will be approximate, but the operation will -always be fast. If instead the *flag* is set to yes/on/1, then the -number deleted will be match the requested fraction as close as -possible, but for very large systems the selection of deleted atoms will -take additional time to determine. +For *ranstyle* = *fraction*, the specified fractional *value* (0.0 to +1.0) of eligible atoms are deleted. If *eflag* is set to *no*, then +the number of deleted atoms will be approximate, but the operation +will be fast. If *eflag* is set to *yes*, then the number deleted +will match the requested fraction, but for large systems the selection +of deleted atoms may take additional time to determine. For *ranstyle* = *count*, the specified integer *value* is the number -of eligible atoms are deleted. If the *flag* is set to no/off/0, then -if the requested number is larger then the number of eligible atoms, a +of eligible atoms are deleted. If *eflag* is set to *no*, then if the +requested number is larger then the number of eligible atoms, a warning is issued and only the eligible atoms are deleted instead of -the requested *value*. If the *flag* is set to yes/on/1, an error is -triggered instead and LAMMPS will exit. For very large systems the -selection of atoms to delete may take additional time same as for -requesting the exact fraction with time as *pstyle* = *fraction*. +the requested *value*. If *eflag* is set to *yes*, an error is +triggered instead and LAMMPS will exit. For large systems the +selection of atoms to delete may take additional time to determine, +the same as for requesting an exact fraction with *pstyle* = +*fraction*. -Which atoms are eligible for deletion for style *partial* is determined +Which atoms are eligible for deletion for style *random* is determined by the specified *group-ID* and *region-ID*. To be eligible, an atom must be in both the specified group and region. If *group-ID* = all, -there is effectively no group criterion. If *region-ID* is specified as -NULL, no region criterion is imposed. +there is effectively no group criterion. If *region-ID* is specified +as NULL, no region criterion is imposed. For style *variable*, all atoms for which the atom-style variable with the given name evaluates to non-zero will be deleted. Additional atoms diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp index 3812163a7a..34498e9fa2 100644 --- a/unittest/commands/test_delete_atoms.cpp +++ b/unittest/commands/test_delete_atoms.cpp @@ -111,7 +111,7 @@ TEST_F(DeleteAtomsTest, Simple) ASSERT_EQ(atom->natoms, 392); HIDE_OUTPUT([&] { - command("delete_atoms partial fraction 0.5 yes all right 43252"); + command("delete_atoms random fraction 0.5 yes all right 43252"); }); ASSERT_EQ(atom->natoms, 364); @@ -122,22 +122,22 @@ TEST_F(DeleteAtomsTest, Simple) ASSERT_EQ(atom->natoms, 178); HIDE_OUTPUT([&] { - command("delete_atoms partial count 3 no bottom right 443252"); + command("delete_atoms random count 3 no bottom right 443252"); }); ASSERT_EQ(atom->natoms, 175); HIDE_OUTPUT([&] { - command("delete_atoms partial count 50 no all NULL 434325"); + command("delete_atoms random count 50 no all NULL 434325"); }); ASSERT_EQ(atom->natoms, 125); HIDE_OUTPUT([&] { - command("delete_atoms partial fraction 0.2 no all NULL 34325"); + command("delete_atoms random fraction 0.2 no all NULL 34325"); }); ASSERT_EQ(atom->natoms, 104); HIDE_OUTPUT([&] { - command("delete_atoms partial count 50 no bottom right 77325"); + command("delete_atoms random count 50 no bottom right 77325"); }); ASSERT_EQ(atom->natoms, 102); @@ -146,16 +146,16 @@ TEST_F(DeleteAtomsTest, Simple) TEST_FAILURE(".*ERROR: Unknown delete_atoms sub-command: xxx.*", command("delete_atoms xxx");); TEST_FAILURE(".*ERROR: The delete_atoms 'porosity' keyword has been removed.*", command("delete_atoms porosity 0.5 all right 4325234");); - TEST_FAILURE(".*ERROR: Illegal delete_atoms partial command: missing argument.*", - command("delete_atoms partial count 50 bottom right 77325");); - TEST_FAILURE(".*ERROR: Illegal delete_atoms partial command: missing argument.*", - command("delete_atoms partial fraction 0.4 bottom right 77325");); - TEST_FAILURE(".*ERROR: Delete_atoms partial count has invalid value: -5.*", - command("delete_atoms partial count -5 no bottom right 77325");); + TEST_FAILURE(".*ERROR: Illegal delete_atoms random command: missing argument.*", + command("delete_atoms random count 50 bottom right 77325");); + TEST_FAILURE(".*ERROR: Illegal delete_atoms random command: missing argument.*", + command("delete_atoms random fraction 0.4 bottom right 77325");); + TEST_FAILURE(".*ERROR: Delete_atoms random count has invalid value: -5.*", + command("delete_atoms random count -5 no bottom right 77325");); TEST_FAILURE(".*ERROR: Delete_atoms count of 5 exceeds number of eligible atoms 0.*", - command("delete_atoms partial count 5 yes bottom right 77325");); - TEST_FAILURE(".*ERROR: Delete_atoms partial fraction has invalid value: -0.4.*", - command("delete_atoms partial fraction -0.4 no bottom right 77325");); + command("delete_atoms random count 5 yes bottom right 77325");); + TEST_FAILURE(".*ERROR: Delete_atoms random fraction has invalid value: -0.4.*", + command("delete_atoms random fraction -0.4 no bottom right 77325");); } } // namespace LAMMPS_NS From e7d072c593b0384a6758c388a2ada19541d8431f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 May 2022 15:04:42 -0400 Subject: [PATCH 29/31] add sanity check on radscale value, set radius also for quasi-random mode --- src/create_atoms.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 6498195d1c..cb072de533 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -276,11 +276,12 @@ void CreateAtoms::command(int narg, char **arg) iarg += 3; } else if (strcmp(arg[iarg], "radscale") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_atoms radscale", error); - if ((style != MESH) && (mesh_style != BISECTION)) - error->all(FLERR, "Create_atoms radscale can only be used with mesh style in bisect mode"); + if (style != MESH) + error->all(FLERR, "Create_atoms radscale can only be used with mesh style"); if (!atom->radius_flag) error->all(FLERR, "Must have atom attribute radius to set radscale factor"); radscale = utils::numeric(FLERR, arg[iarg + 1], false, lmp); + if (radscale <= 0.0) error->all(FLERR, "Illegal create_atoms radscale value: {}", radscale); iarg += 2; } else error->all(FLERR, "Illegal create_atoms command option {}", arg[iarg]); @@ -975,6 +976,8 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) MathExtra::cross3(ab, ac, temp); area = 0.5 * MathExtra::len3(temp); int nparticles = ceil(mesh_density * area); + // estimate radius from number of particles and area + double rad = sqrt(area/MY_PI/nparticles); for (int i = 0; i < nparticles; i++) { // Define point in unit square @@ -1009,6 +1012,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid) atom->avec->create_atom(ntype, point); int idx = atom->nlocal - 1; if (atom->molecule_flag) atom->molecule[idx] = molid; + if (atom->radius_flag) atom->radius[idx] = rad * radscale; } } From 38d7fcee9269daf1f18be2f994f44d9590891631 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 May 2022 16:16:32 -0400 Subject: [PATCH 30/31] correct and update create_atoms mesh documentation --- doc/src/create_atoms.rst | 66 ++++++++++++++++++++++++---------------- 1 file changed, 40 insertions(+), 26 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 77aadfa2f8..c743eacb2b 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -86,16 +86,16 @@ Description """"""""""" This command creates atoms (or molecules) within the simulation box, -either on a lattice, or a single atom (or molecule), or from a triangle -mesh, or a random collection of atoms (or molecules). It is an -alternative to reading in atom coordinates explicitly via a -:doc:`read_data ` or :doc:`read_restart ` -command. A simulation box must already exist, which is typically -created via the :doc:`create_box ` command. Before using -this command, a lattice must also be defined using the :doc:`lattice -` command, unless you specify the *single* style with -units = box or the *random* style. For the remainder of this doc page, -a created atom or molecule is referred to as a "particle". +either on a lattice, or a single atom (or molecule), or on a surface +defined by a triangulated mesh, or a random collection of atoms (or +molecules). It is an alternative to reading in atom coordinates +explicitly via a :doc:`read_data ` or :doc:`read_restart +` command. A simulation box must already exist, which is +typically created via the :doc:`create_box ` command. +Before using this command, a lattice must also be defined using the +:doc:`lattice ` command, unless you specify the *single* style +with units = box or the *random* style. For the remainder of this doc +page, a created atom or molecule is referred to as a "particle". If created particles are individual atoms, they are assigned the specified atom *type*, though this can be altered via the *basis* @@ -143,13 +143,12 @@ supports both ASCII and binary files conforming to the format on the Wikipedia page. Binary STL files (e.g. as frequently offered for 3d-printing) can also be first converted to ASCII for editing with the :ref:`stl_bin2txt tool `. The use of the *units box* option -is required. There are two algorithms for placing atoms available: +is required. There are two algorithms available for placing atoms: *bisect* and *qrand*. They can be selected via the *meshmode* option; -*bisect* is the default. If the atom style allows one to set a per-atom -radius, this radius is set to the average distance of the triangle -vertices from its center times the value of the *radscale* keyword -(default: 1.0). If the atom style supports it, the atoms created from -the mesh are assigned a new molecule ID. +*bisect* is the default. If the atom style allows it, the radius will +be set to a value depending on the algorithm and the value of the +*radscale* parameter (see below), and the atoms created from the mesh +are assigned a new molecule ID. In *bisect* mode a particle is created at the center of each triangle unless the average distance of the triangle vertices from its center is @@ -158,13 +157,17 @@ x-direction). In case the average distance is over the threshold, the triangle is recursively split into two halves along the the longest side until the threshold is reached. There will be at least one sphere per triangle. The value of *radthresh* is set as an argument to *meshmode -bisect*. +bisect*. The average distance of the vertices from the center is also +used to set the radius. -In *qrand* mode a quasirandom sequence is used to distribute particles +In *qrand* mode a quasi-random sequence is used to distribute particles on mesh triangles using an approach by :ref:`(Roberts) `. -Particles are added to the triangle until the minimum number density is met -or exceeded such that every triangle will have at least one particle. -The minimum number density is set as an argument to the *qrand* option. +Particles are added to the triangle until the minimum number density is +met or exceeded such that every triangle will have at least one +particle. The minimum number density is set as an argument to the +*qrand* option. The radius will be set so that the sum of the area of +the radius of the particles created in place of a triangle will be equal +to the area of that triangle. .. note:: @@ -174,6 +177,16 @@ The minimum number density is set as an argument to the *qrand* option. accordingly. There are multiple open source and commercial software tools available with the capability to generate optimized meshes. +.. note:: + + In most cases the atoms created in *mesh* style will become an + immobile or rigid object that would not be time integrated or moved + by :doc:`fix move ` or :doc:`fix rigid `. For + computational efficiency *and* to avoid undesired contributions to + pressure and potential energy due to close contacts, it is usually + beneficial to exclude computing interactions between the created + particles using :doc:`neigh_modify exclude `. + For the *random* style, *N* particles are added to the system at randomly generated coordinates, which can be useful for generating an amorphous system. The particles are created one by one using the @@ -371,11 +384,12 @@ the atoms around the rotation axis is consistent with the right-hand rule: if your right-hand's thumb points along *R*, then your fingers wrap around the axis in the direction of rotation. -The *radiusscale* keyword only applies to the *mesh* style and allows to -adjust the radius of created particles, provided this is supported by -the atom style. Its value is a scaling factor (default: 1.0) that is -applied to the radius inferred from the size of the individual triangles -in the triangle mesh that the particle corresponds to. +The *radscale* keyword only applies to the *mesh* style and adjusts the +radius of created particles (see above), provided this is supported by +the atom style. Its value is a prefactor (must be > 0.0, default is +1.0) that is applied to the atom radius inferred from the size of the +individual triangles in the triangle mesh that the particle corresponds +to. The *overlap* keyword only applies to the *random* style. It prevents newly created particles from being created closer than the specified From 8ffe2a206c99e37e2998d71f0c68c6b1ba8fe033 Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Tue, 17 May 2022 22:41:43 +0200 Subject: [PATCH 31/31] Update ML-PACE installation to v.2021.10.25.fix version --- cmake/Modules/Packages/ML-PACE.cmake | 4 ++-- lib/pace/Install.py | 5 +++-- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index d46197114d..9f25c9baa1 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,6 +1,6 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "a2ac3315c41a1a4a5c912bcb1bc9c5cc" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "e0572de57039d4afedefb25707b6ceae" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/lib/pace/Install.py b/lib/pace/Install.py index 5b968732c9..c59c249657 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -15,14 +15,15 @@ from install_helpers import fullpath, geturl, checkmd5sum # settings thisdir = fullpath('.') -version = 'v.2021.10.25' +version = 'v.2021.10.25.fix' # known checksums for different PACE versions. used to validate the download. checksums = { \ 'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d', 'v.2021.4.9' : '4db54962fbd6adcf8c18d46e1798ceb5', 'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b', - 'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc' + 'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc', + 'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae' }