From 2e2b1b36878de27b035b4a2a7cf420dc849f1ac7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 2 May 2019 15:17:31 +0100 Subject: [PATCH 001/343] Initial commit... --- src/create_atoms.cpp | 239 +++++++++++++++++++++++++++++++------------ src/create_atoms.h | 10 +- 2 files changed, 185 insertions(+), 64 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index ba04de026d..7109b6e485 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -35,12 +35,14 @@ #include "math_extra.h" #include "math_const.h" #include "error.h" +#include "memory.h" using namespace LAMMPS_NS; using namespace MathConst; #define BIG 1.0e30 #define EPSILON 1.0e-6 +#define MAX_RANDOM_TRIES 1000 enum{BOX,REGION,SINGLE,RANDOM}; enum{ATOM,MOLECULE}; @@ -105,11 +107,17 @@ void CreateAtoms::command(int narg, char **arg) int scaleflag = 1; remapflag = 0; + rotateflag = 0; + quatone[0] = quatone[1] = quatone[2] = 0.0; mode = ATOM; int molseed; varflag = 0; vstr = xstr = ystr = zstr = NULL; - quatone[0] = quatone[1] = quatone[2] = 0.0; + excludeflag = 0; + if (style == RANDOM) + maxtries = MAX_RANDOM_TRIES; + else + maxtries = 1; nbasis = domain->lattice->nbasis; basistype = new int[nbasis]; @@ -156,6 +164,15 @@ void CreateAtoms::command(int narg, char **arg) strcpy(vstr,arg[iarg+1]); varflag = 1; iarg += 2; + } else if (strcmp(arg[iarg],"exclude") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); + exclude_cutoff = force->numeric(FLERR,arg[iarg+1]); + excludeflag = 1; + iarg += 2; + } else if (strcmp(arg[iarg],"maxtries") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); + maxtries = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; } else if (strcmp(arg[iarg],"set") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); if (strcmp(arg[iarg+1],"x") == 0) { @@ -176,9 +193,9 @@ void CreateAtoms::command(int narg, char **arg) } else error->all(FLERR,"Illegal create_atoms command"); iarg += 3; } else if (strcmp(arg[iarg],"rotate") == 0) { - if (style != SINGLE) - error->all(FLERR,"Cannot use create_atoms rotate unless single style"); - if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command"); + if (style == RANDOM) + error->all(FLERR,"Cannot use create_atoms rotate with random style"); + if (iarg+5 > narg) error->all(FLERR, "Illegal create_atoms command"); double thetaone; double axisone[3]; thetaone = force->numeric(FLERR,arg[iarg+1]); @@ -191,6 +208,7 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR,"Invalid create_atoms rotation vector for 2d model"); MathExtra::norm3(axisone); MathExtra::axisangle_to_quat(axisone,thetaone,quatone); + rotateflag = 1; iarg += 5; } else error->all(FLERR,"Illegal create_atoms command"); } @@ -207,7 +225,6 @@ void CreateAtoms::command(int narg, char **arg) // error check and further setup for mode = MOLECULE - ranmol = NULL; if (mode == MOLECULE) { if (onemol->xflag == 0) error->all(FLERR,"Create_atoms molecule must have coordinates"); @@ -227,6 +244,10 @@ void CreateAtoms::command(int narg, char **arg) // molecule random number generator, different for each proc ranmol = new RanMars(lmp,molseed+comm->me); + + // a bit of memory for molecule creation tries + + memory->create(temp_mol_coords, natoms, 3, "create_atoms:temp_mol_coords"); } // error check and further setup for variable test @@ -519,8 +540,12 @@ void CreateAtoms::command(int narg, char **arg) // clean up - delete ranmol; - if (domain->lattice) delete [] basistype; + if (mode == MOLECULE) { + delete ranmol; + memory->destroy(temp_mol_coords); + } + if (domain->lattice) + delete [] basistype; delete [] vstr; delete [] xstr; delete [] ystr; @@ -587,15 +612,47 @@ void CreateAtoms::add_single() coord = lamda; } else coord = xone; + //TODO varflag ?? + + if (mode == MOLECULE) { + if (rotateflag) { + gen_mol_coords(xone, quatone); + } else { + gen_mol_coords(xone); //random rotation + } + } + + if (excludeflag) { + if (mode == ATOM) { + //TODO check for xone... + // if not OK: + // error->all(FLERR, "Couldn't create atom at the given coordinates") + } else { + int tries = 1; + if (rotateflag) + tries = maxtries; //because nothing will change in subsequent tries + while (1) { + //TODO check for each temp_mol_coord... + // if OK: break; + // else: tries++; + if (tries > maxtries) + error->all(FLERR, "Couldn't create molecule at the given coordinates") + else + gen_mol_coords(xone); + } + } + } + // if atom/molecule is in my subbox, create it if (coord[0] >= sublo[0] && coord[0] < subhi[0] && coord[1] >= sublo[1] && coord[1] < subhi[1] && coord[2] >= sublo[2] && coord[2] < subhi[2]) { - if (mode == ATOM) atom->avec->create_atom(ntype,xone); - else if (quatone[0] == 0.0 && quatone[1] == 0.0 && quatone[2] == 0.0) - add_molecule(xone); - else add_molecule(xone,quatone); + if (mode == ATOM) { + atom->avec->create_atom(ntype, xone); + } else { + create_mol(); + } } } @@ -645,39 +702,61 @@ void CreateAtoms::add_random() // if final atom position is in my subbox, create it if (xlo > xhi || ylo > yhi || zlo > zhi) - error->all(FLERR,"No overlap of box and region for create_atoms"); + error->all(FLERR, "No overlap of box and region for create_atoms"); - int valid; + int tries; for (int i = 0; i < nrandom; i++) { + tries = 0; while (1) { + tries++; + if (tries > maxtries) + error->all(FLERR, "Exceeded max number of tries in create_atoms"); + xone[0] = xlo + random->uniform() * (xhi-xlo); xone[1] = ylo + random->uniform() * (yhi-ylo); xone[2] = zlo + random->uniform() * (zhi-zlo); if (domain->dimension == 2) xone[2] = zmid; - valid = 1; if (nregion >= 0 && domain->regions[nregion]->match(xone[0],xone[1],xone[2]) == 0) - valid = 0; - if (varflag && vartest(xone) == 0) valid = 0; + continue; + + if (varflag && vartest(xone) == 0) + continue; + + if (mode == MOLECULE) + gen_mol_coords(xone); //"rotate" is incompatible with "random" + + if (excludeflag) { + if (mode == ATOM) { + //TODO check fox xone... if not OK: continue; + } else { + //TODO check for each temp_mol_coord... if not OK: continue; + } + } + if (triclinic) { domain->x2lamda(xone,lamda); coord = lamda; if (coord[0] < boxlo[0] || coord[0] >= boxhi[0] || coord[1] < boxlo[1] || coord[1] >= boxhi[1] || - coord[2] < boxlo[2] || coord[2] >= boxhi[2]) valid = 0; - } else coord = xone; + coord[2] < boxlo[2] || coord[2] >= boxhi[2]) + continue; + } else + coord = xone; - if (valid) break; + break; //if survived to here means it succeeded } // if triclinic, coord is now in lamda units - if (coord[0] >= sublo[0] && coord[0] < subhi[0] && coord[1] >= sublo[1] && coord[1] < subhi[1] && coord[2] >= sublo[2] && coord[2] < subhi[2]) { - if (mode == ATOM) atom->avec->create_atom(ntype,xone); - else add_molecule(xone); + if (mode == ATOM) { + atom->avec->create_atom(ntype, xone); + } else { + create_mol(); + } } } @@ -784,83 +863,117 @@ void CreateAtoms::add_lattice() x[1] = j + basis[m][1]; x[2] = k + basis[m][2]; - // convert from lattice coords to box coords - domain->lattice->lattice2box(x[0],x[1],x[2]); - // if a region was specified, test if atom is in it + if (style == REGION && + !domain->regions[nregion]->match(xone[0],xone[1],xone[2])) + continue; - if (style == REGION) - if (!domain->regions[nregion]->match(x[0],x[1],x[2])) continue; + if (varflag && vartest(x) == 0) + continue; - // if variable test specified, eval variable + if (mode == MOLECULE) { + if (rotateflag) { + gen_mol_coords(x, quatone); //give all mols in lattice the same orientation + } else { + gen_mol_coords(x); //random orientation + } + } - if (varflag && vartest(x) == 0) continue; - - // test if atom/molecule position is in my subbox + if (excludeflag) { + if (mode == ATOM) { + //TODO check fox x... if not OK: continue; + } else { + int tries = 1; + if (rotateflag) + tries = maxtries; //because nothing will change in subsequent tries + while (1) { + //TODO check for each temp_mol_coord... + // if OK: break; + // else: tries++; + if (tries > maxtries) + break; + else + gen_mol_coords(x); + } + if (tries > maxtries) + continue; + } + } if (triclinic) { - domain->x2lamda(x,lamda); + domain->x2lamda(xone,lamda); coord = lamda; } else coord = x; - if (coord[0] < sublo[0] || coord[0] >= subhi[0] || - coord[1] < sublo[1] || coord[1] >= subhi[1] || - coord[2] < sublo[2] || coord[2] >= subhi[2]) continue; - - // add the atom or entire molecule to my list of atoms - - if (mode == ATOM) atom->avec->create_atom(basistype[m],x); - else add_molecule(x); + // test if atom/molecule position is in my subbox + // if triclinic, coord is now in lamda units + if (coord[0] >= sublo[0] && coord[0] < subhi[0] && + coord[1] >= sublo[1] && coord[1] < subhi[1] && + coord[2] >= sublo[2] && coord[2] < subhi[2]) { + if (mode == ATOM) { + atom->avec->create_atom(basistype[m], x); + } else { + create_mol(); + } + } } } } } } - /* ---------------------------------------------------------------------- - add a randomly rotated molecule with its center at center - if quat_user set, perform requested rotation + Generate molecule atom coordinates for a given center and rotation. + If quat_user set use it, else generate a random quaternion. + The result is stored in temp_mol_coords and onemol->quat_external. ------------------------------------------------------------------------- */ - -void CreateAtoms::add_molecule(double *center, double *quat_user) +void CreateAtoms::gen_mol_coords(double *center, double *quat_user) { - int n; - double r[3],rotmat[3][3],quat[4],xnew[3]; - + double quat[4], rotmat[3][3]; if (quat_user) { - quat[0] = quat_user[0]; quat[1] = quat_user[1]; - quat[2] = quat_user[2]; quat[3] = quat_user[3]; + quat[0] = quat_user[0]; + quat[1] = quat_user[1]; + quat[2] = quat_user[2]; + quat[3] = quat_user[3]; } else { if (domain->dimension == 3) { r[0] = ranmol->uniform() - 0.5; r[1] = ranmol->uniform() - 0.5; r[2] = ranmol->uniform() - 0.5; + MathExtra::norm3(r); } else { r[0] = r[1] = 0.0; r[2] = 1.0; } - MathExtra::norm3(r); double theta = ranmol->uniform() * MY_2PI; - MathExtra::axisangle_to_quat(r,theta,quat); + MathExtra::axisangle_to_quat(r, theta, quat); } - - MathExtra::quat_to_mat(quat,rotmat); onemol->quat_external = quat; - - // create atoms in molecule with atom ID = 0 and mol ID = 0 - // reset in caller after all molecules created by all procs - // pass add_molecule_atom an offset of 0 since don't know - // max tag of atoms in previous molecules at this point + MathExtra::quat_to_mat(quat, rotmat); int natoms = onemol->natoms; for (int m = 0; m < natoms; m++) { - MathExtra::matvec(rotmat,onemol->dx[m],xnew); - MathExtra::add3(xnew,center,xnew); - atom->avec->create_atom(ntype+onemol->type[m],xnew); + MathExtra::matvec(rotmat, onemol->dx[m], temp_mol_coords[m]); + MathExtra::add3(temp_mol_coords[m], center, temp_mol_coords[m]); + } +} + +/* ---------------------------------------------------------------------- + Create a molecule from temp_mol_coords. +------------------------------------------------------------------------- */ + +void CreateAtoms::create_mol() +{ + // create atoms in molecule with atom ID = 0 and mol ID = 0 + // reset in caller after all molecules created by all procs + // pass add_molecule_atom an offset of 0 since don't know + // max tag of atoms in previous molecules at this point + int natoms = onemol->natoms; + for (int m = 0; m < natoms; m++) { + atom->avec->create_atom(ntype+onemol->type[m], temp_mol_coords[m]); n = atom->nlocal - 1; - atom->add_molecule_atom(onemol,m,n,0); + atom->add_molecule_atom(onemol, m, n, 0); } } diff --git a/src/create_atoms.h b/src/create_atoms.h index 56e9c65b89..297eae2a53 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -34,6 +34,11 @@ class CreateAtoms : protected Pointers { int *basistype; double xone[3],quatone[4]; int remapflag; + int rotateflag; + + int maxtries; + int excludeflag; + double exclude_cutoff; int varflag,vvar,xvar,yvar,zvar; char *vstr,*xstr,*ystr,*zstr; @@ -41,6 +46,7 @@ class CreateAtoms : protected Pointers { class Molecule *onemol; class RanMars *ranmol; + double **temp_mol_coords; int triclinic; double sublo[3],subhi[3]; // epsilon-extended proc sub-box for adding atoms @@ -48,7 +54,9 @@ class CreateAtoms : protected Pointers { void add_single(); void add_random(); void add_lattice(); - void add_molecule(double *, double * = NULL); + + void gen_mol_coords(double *, double * = NULL); + void create_mol(); int vartest(double *); // evaluate a variable with new atom position }; From 35aeadfdd4c7237b3d69f26aa361be91a5b31c12 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 8 Aug 2021 17:01:51 +0200 Subject: [PATCH 002/343] implementation of a "ellipsoidal" region option Based on the code of the region_sphere and the code described in https://www.geometrictools.com/Documentation/DistancePointEllipseEllipsoid.pdf, an option for axis-aligned ellipsoidal regions has been implemented --- region_ellipsoid.cpp | 650 +++++++++++++++++++++++++++++++++++++++++++ region_ellipsoid.h | 82 ++++++ 2 files changed, 732 insertions(+) create mode 100644 region_ellipsoid.cpp create mode 100644 region_ellipsoid.h diff --git a/region_ellipsoid.cpp b/region_ellipsoid.cpp new file mode 100644 index 0000000000..f021ead348 --- /dev/null +++ b/region_ellipsoid.cpp @@ -0,0 +1,650 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "region_ellipsoid.h" + +#include "domain.h" +#include "error.h" +#include "input.h" +#include "update.h" +#include "variable.h" + +#include + +using namespace LAMMPS_NS; + +enum{CONSTANT,VARIABLE}; + +/* ---------------------------------------------------------------------- */ + +RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) : + Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), astr(nullptr), bstr(nullptr), cstr(nullptr) +{ + options(narg-8,&arg[8]); + + if (utils::strmatch(arg[2],"^v_")) { + xstr = utils::strdup(arg[2]+2); + xc = 0.0; + xstyle = VARIABLE; + varshape = 1; + } else { + xc = xscale*utils::numeric(FLERR,arg[2],false,lmp); + xstyle = CONSTANT; + } + + if (utils::strmatch(arg[3],"^v_")) { + ystr = utils::strdup(arg[3]+2); + yc = 0.0; + ystyle = VARIABLE; + varshape = 1; + } else { + yc = yscale*utils::numeric(FLERR,arg[3],false,lmp); + ystyle = CONSTANT; + } + + if (utils::strmatch(arg[4],"^v_")) { + zstr = utils::strdup(arg[4]+2); + zc = 0.0; + zstyle = VARIABLE; + varshape = 1; + } else { + zc = zscale*utils::numeric(FLERR,arg[4],false,lmp); + zstyle = CONSTANT; + } + + if (utils::strmatch(arg[5],"^v_")) { + astr = utils::strdup(arg[5]+2); + a = 0.0; + astyle = VARIABLE; + varshape = 1; + } else { + a = xscale*utils::numeric(FLERR,arg[5],false,lmp); + astyle = CONSTANT; + } + + if (utils::strmatch(arg[6],"^v_")) { + bstr = utils::strdup(arg[6]+2); + b = 0.0; + bstyle = VARIABLE; + varshape = 1; + } else { + b = yscale*utils::numeric(FLERR,arg[6],false,lmp); + bstyle = CONSTANT; + } + + if (utils::strmatch(arg[7],"^v_")) { + cstr = utils::strdup(arg[7]+2); + c = 0.0; + cstyle = VARIABLE; + varshape = 1; + } else { + c = zscale*utils::numeric(FLERR,arg[7],false,lmp); + cstyle = CONSTANT; + } + + if (varshape) { + variable_check(); + shape_update(); + } + + // error check + + if (a < 0.0 || b < 0.0 || c < 0.0) error->all(FLERR,"Illegal region ellipsoid command"); + + // extent of ellipsoid + // for variable axes, uses initial axes and origin for variable center + + if (interior) { + bboxflag = 1; + extent_xlo = xc - a; + extent_xhi = xc + a; + extent_ylo = yc - b; + extent_yhi = yc + b; + extent_zlo = zc - c; + extent_zhi = zc + c; + } else bboxflag = 0; + + cmax = 1; + contact = new Contact[cmax]; + tmax = 1; +} + +/* ---------------------------------------------------------------------- */ + +RegEllipsoid::~RegEllipsoid() +{ + delete [] xstr; + delete [] ystr; + delete [] zstr; + delete [] astr; + delete [] bstr; + delete [] cstr; + delete [] contact; +} + +/* ---------------------------------------------------------------------- */ + +void RegEllipsoid::init() +{ + Region::init(); + if (varshape) variable_check(); +} + +/* ---------------------------------------------------------------------- + inside = 1 if x,y,z is inside or on surface + inside = 0 if x,y,z is outside and not on surface +------------------------------------------------------------------------- */ + +int RegEllipsoid::inside(double x, double y, double z) +{ + if (domain->dimension == 3) { + double delx = b*c*(x - xc); + double dely = a*c*(y - yc); + double delz = a*b*(z - zc); + double r = delx*delx + dely*dely + delz*delz; + double rc = a*a*b*b*c*c; + if (r <= rc) return 1; + } else { + double delx = b*(x - xc); + double dely = a*(y - yc); + double r = delx*delx + dely*dely; + double rc = a*a*b*b; + if (r <= rc) return 1; + } + return 0; +} + +/* ---------------------------------------------------------------------- + one contact if 0 <= x < cutoff from inner surface of ellipsoid + no contact if outside (possible if called from union/intersect) + delxyz = vector from nearest point on ellipsoid to x + special case: no contact if x is at center of ellipsoid +------------------------------------------------------------------------- */ + +int RegEllipsoid::surface_interior(double *x, double cutoff) +{ + + if (domain->dimension == 3) { + double delx = b*c*(x[0] - xc); + double dely = a*c*(x[1] - yc); + double delz = a*b*(x[2] - zc); + double r = delx*delx + dely*dely + delz*delz; + double rc = a*a*b*b*c*c; + if (r > rc || r == 0.0) return 0; + + double a_r = a - cutoff; + double b_r = b - cutoff; + double c_r = c - cutoff; + double delx_r = b_r*c_r*(x[0] - xc); + double dely_r = a_r*c_r*(x[1] - xc); + double delz_r = a_r*b_r*(x[2] - xc); + double r_r = delx_r*delx_r + dely_r*dely_r + delz_r*delz_r; + double rc_r = a_r*a_r*b_r*b_r*c_r*c_r; + + if (r_r > rc_r) { + // sort the values + int sorting[3] = {0, 1, 2}; + double axes[3] = {c, b, a}; + double coords[3] = {fabs(x[2]-zc), fabs(x[1]-yc), fabs(x[0]-xc)}; + + if (axes[1] < axes[0]) + { + sorting[0] = 1; + sorting[1] = 0; + axes[0] = b; + axes[1] = c; + } + + if (axes[2] < axes[1]) + { + int ti = sorting[2]; + sorting[2] = sorting[1]; + sorting[1]= ti; + double td = axes[2]; + axes[2] = axes[1]; + axes[1] = td; + if (axes[1] < axes[0]) + ti = sorting[1]; + sorting[1] = sorting[0]; + sorting[0] = ti; + td = axes[1]; + axes[1] = axes[0]; + axes[0] = td; + } + + double x0[3]; + contact[0].r = DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], coords[sorting[0]], x0[2], x0[1], x0[0]); + contact[0].delx = copysign(x0[sorting[2]], x[0]-xc) + xc; + contact[0].dely = copysign(x0[sorting[1]], x[1]-yc) + yc; + contact[0].delz = copysign(x0[sorting[0]], x[2]-zc) + zc; +// contact[0].radius = -radius; + contact[0].iwall = 0; + contact[0].varflag = 1; + return 1; + } + return 0; + } else { + double delx = b*(x[0] - xc); + double dely = a*(x[1] - yc); + double r = delx*delx + dely*dely; + double rc = a*a*b*b; + if (r > rc || r == 0.0) return 0; + + double a_r = a - cutoff; + double b_r = b - cutoff; + double delx_r = b_r*(x[0] - xc); + double dely_r = a_r*(x[1] - xc); + double r_r = delx_r*delx_r + dely_r*dely_r; + double rc_r = a_r*a_r*b_r*b_r; + + if (r_r > rc_r) { + double x0, x1; + if (a >= b) { + contact[0].r = DistancePointEllipse(a, b, fabs(x[0]-xc), fabs(x[1]-yc), x0, x1); + contact[0].delx = copysign(x0, x[0]-xc) + xc; + contact[0].dely = copysign(x1, x[1]-yc) + yc; + } else { + contact[0].r = DistancePointEllipse(b, a, fabs(x[1]-yc), fabs(x[0]-xc), x0, x1); + contact[0].delx = copysign(x1, x[0]-xc) + xc; + contact[0].dely = copysign(x0, x[1]-yc) + yc; + } + contact[0].delz = 0; + // contact[0].radius = -radius; + contact[0].iwall = 0; + contact[0].varflag = 1; + return 1; + } + return 0; + } +} + +/* ---------------------------------------------------------------------- + one contact if 0 <= x < cutoff from outer surface of ellipsoid + no contact if inside (possible if called from union/intersect) + delxyz = vector from nearest point on ellipsoid to x +------------------------------------------------------------------------- */ + +int RegEllipsoid::surface_exterior(double *x, double cutoff) +{ + if (domain->dimension == 3) { + double delx = b*c*(x[0] - xc); + double dely = a*c*(x[1] - yc); + double delz = a*b*(x[2] - zc); + double r = delx*delx + dely*dely + delz*delz; + double rc = a*a*b*b*c*c; + if (r < rc) return 0; + + double a_r = a + cutoff; + double b_r = b + cutoff; + double c_r = c + cutoff; + double delx_r = b_r*c_r*(x[0] - xc); + double dely_r = a_r*c_r*(x[1] - xc); + double delz_r = a_r*b_r*(x[2] - xc); + double r_r = delx_r*delx_r + dely_r*dely_r + delz_r*delz_r; + double rc_r = a_r*a_r*b_r*b_r*c_r*c_r; + + if (r_r < rc_r) { + // sort the values + int sorting[3] = {0, 1, 2}; + double axes[3] = {c, b, a}; + double coords[3] = {fabs(x[2]-zc), fabs(x[1]-yc), fabs(x[0]-xc)}; + + if (axes[1] < axes[0]) + { + sorting[0] = 1; + sorting[1] = 0; + axes[0] = b; + axes[1] = c; + } + + if (axes[2] < axes[1]) + { + int ti = sorting[2]; + sorting[2] = sorting[1]; + sorting[1]= ti; + double td = axes[2]; + axes[2] = axes[1]; + axes[1] = td; + if (axes[1] < axes[0]) + ti = sorting[1]; + sorting[1] = sorting[0]; + sorting[0] = ti; + td = axes[1]; + axes[1] = axes[0]; + axes[0] = td; + } + + double x0[3]; + contact[0].r = DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], coords[sorting[0]], x0[2], x0[1], x0[0]); + contact[0].delx = copysign(x0[sorting[2]], x[0]-xc) + xc; + contact[0].dely = copysign(x0[sorting[1]], x[1]-yc) + yc; + contact[0].delz = copysign(x0[sorting[0]], x[2]-zc) + zc; +// contact[0].radius = radius; + contact[0].iwall = 0; + contact[0].varflag = 1; + return 1; + } + return 0; + } else { + double delx = b*c*(x[0] - xc); + double dely = a*c*(x[1] - yc); + double r = delx*delx + dely*dely; + double rc = a*a*b*b; + if (r < rc) return 0; + + double a_r = a + cutoff; + double b_r = b + cutoff; + double delx_r = b_r*(x[0] - xc); + double dely_r = a_r*(x[1] - xc); + double r_r = delx_r*delx_r + dely_r*dely_r; + double rc_r = a_r*a_r*b_r*b_r; + + if (r_r < rc_r) { + double x0, x1; + if (a >= b) { + contact[0].r = DistancePointEllipse(a, b, fabs(x[0]-xc), fabs(x[1]-yc), x0, x1); + contact[0].delx = copysign(x0, x[0]-xc) + xc; + contact[0].dely = copysign(x1, x[1]-yc) + yc; + } else { + contact[0].r = DistancePointEllipse(b, a, fabs(x[1]-yc), fabs(x[0]-xc), x0, x1); + contact[0].delx = copysign(x1, x[0]-xc) + xc; + contact[0].dely = copysign(x0, x[1]-yc) + yc; + } + contact[0].delz = 0; + // contact[0].radius = radius; + contact[0].iwall = 0; + contact[0].varflag = 1; + return 1; + } + return 0; + } +} + +/* ---------------------------------------------------------------------- + change region shape via variable evaluation +------------------------------------------------------------------------- */ + +void RegEllipsoid::shape_update() +{ + if (xstyle == VARIABLE) + xc = xscale * input->variable->compute_equal(xvar); + + if (ystyle == VARIABLE) + yc = yscale * input->variable->compute_equal(yvar); + + if (zstyle == VARIABLE) + zc = zscale * input->variable->compute_equal(zvar); + + if (astyle == VARIABLE) { + a = xscale * input->variable->compute_equal(avar); + if (a < 0.0) + error->one(FLERR,"Variable evaluation in region gave bad value"); + } + + if (bstyle == VARIABLE) { + b = yscale * input->variable->compute_equal(bvar); + if (b < 0.0) + error->one(FLERR,"Variable evaluation in region gave bad value"); + } + + if (cstyle == VARIABLE) { + c = zscale * input->variable->compute_equal(cvar); + if (c < 0.0) + error->one(FLERR,"Variable evaluation in region gave bad value"); + } +} + +/* ---------------------------------------------------------------------- + error check on existence of variable +------------------------------------------------------------------------- */ + +void RegEllipsoid::variable_check() +{ + if (xstyle == VARIABLE) { + xvar = input->variable->find(xstr); + if (xvar < 0) + error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (!input->variable->equalstyle(xvar)) + error->all(FLERR,"Variable for region ellipsoid is invalid style"); + } + + if (ystyle == VARIABLE) { + yvar = input->variable->find(ystr); + if (yvar < 0) + error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (!input->variable->equalstyle(yvar)) + error->all(FLERR,"Variable for region ellipsoid is invalid style"); + } + + if (zstyle == VARIABLE) { + zvar = input->variable->find(zstr); + if (zvar < 0) + error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (!input->variable->equalstyle(zvar)) + error->all(FLERR,"Variable for region ellipsoid is invalid style"); + } + + if (astyle == VARIABLE) { + avar = input->variable->find(astr); + if (avar < 0) + error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (!input->variable->equalstyle(avar)) + error->all(FLERR,"Variable for region ellipsoid is invalid style"); + } + + if (bstyle == VARIABLE) { + bvar = input->variable->find(bstr); + if (bvar < 0) + error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (!input->variable->equalstyle(bvar)) + error->all(FLERR,"Variable for region ellipsoid is invalid style"); + } + + if (cstyle == VARIABLE) { + cvar = input->variable->find(cstr); + if (cvar < 0) + error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (!input->variable->equalstyle(cvar)) + error->all(FLERR,"Variable for region ellipsoid is invalid style"); + } +} + +// David Eberly, Geometric Tools, Redmond WA 98052 +// Copyright (c) 1998-2021 +// Based on https://www.geometrictools.com/Documentation/DistancePointEllipseEllipsoid.pdf +// Distributed under the Boost Software License, Version 1.0. +// https://www.boost.org/LICENSE_1_0.txt +// https://www.geometrictools.com/License/Boost/LICENSE_1_0.txt +// Version: 4.0.2021.08.01 + +/* ---------------------------------------------------------------------- + * functions for the 2D case + * ------------------------------------------------------------------------- */ + +double RegEllipsoid::GetRoot2D(double r0, double z0, double z1, double g) +{ + int maxIterations = std::numeric_limits::digits - std::numeric_limits::min_exponent; + double n0 = r0*z0; + double s0 = z1 - 1; + double s1 = (g < 0 ? 0 : sqrt(n0*n0 + z1*z1) - 1); + double s = 0; + for (int i = 0; i < maxIterations; ++i) + { + s = (s0 + s1)/2; + if (s == s0 || s == s1) {break;} + double ratio0 = n0 / (s + r0); + double ratio1 = z1 / (s + 1); + g = ratio0*ratio0 + ratio1*ratio1 - 1; + if (g > 0) { + s0 = s; + } else if (g < 0) { + s1 = s; + } else { + break; + } + } + return s; +} + +double RegEllipsoid::DistancePointEllipse(double e0, double e1, double y0, double y1, double& x0, double& x1) +{ + double distance; + if (y1 > 0) + { + if (y0 > 0) + { + double z0 = y0 / e0; + double z1 = y1 / e1; + double g = z0*z0 + z1*z1 - 1; + if (g != 0) + { + double r0 = (e0*e0) / (e1*e1); + double sbar = GetRoot2D(r0, z0, z1, g); + x0 = r0*y0/(sbar+r0); + x1 = y1 / (sbar + 1); + distance = sqrt((x0-y0)*(x0-y0) + (x1-y1)*(x1-y1)); + } else { + x0 = y0; + x1 = y1; + distance = 0; + } + } else { + x0 = 0; + x1 = e1; + distance = fabs(y1 - e1); + } + } else { + double numer0 = e0*y0; + double denom0 = e0*e0 - e1*e1; + if (numer0 < denom0) + { + double xde0 = numer0/denom0; + x0 = e0*xde0; + x1 = e1*sqrt(1-xde0*xde0); + distance = sqrt((x0-y0)*(x0-y0) + x1*x1); + } else { + x0 = e0; + x1 = 0; + distance = fabs(y0-e0); + } + } + return distance; +} + +/* ---------------------------------------------------------------------- + * functions for the 3D case + * ------------------------------------------------------------------------- */ + +double RegEllipsoid::GetRoot3D(double r0, double r1, double z0, double z1, double z2, double g) +{ + int maxIterations = std::numeric_limits::digits - std::numeric_limits::min_exponent; + double n0 = r0 * z0; + double n1 = r1 * z1; + double s0 = z2 - 1; + double s1 = (g < 0 ? 0 : sqrt(n0*n0 + n1*n1 + z2*z2) - 1); + double s = 0; + for (int i = 0; i < maxIterations; ++i) + { + s = (s0 + s1)/2; + if (s == s0 || s == s1) {break;} + double ratio0 = n0/(s + r0); + double ratio1 = n1/(s + r1); + double ratio2 = z2/(s + 1); + g = ratio0*ratio0 + ratio1*ratio1 + ratio2*ratio2 - 1; + if (g > 0) { + s0 = s; + } else if (g < 0) { + s1 = s; + } else { + break; + } + } + return s; +} + +double RegEllipsoid::DistancePointEllipsoid(double e0, double e1, double e2, double y0, double y1, double y2, double& x0, double& x1, double& x2) +{ + double distance; + if (y2 > 0) + { + if (y1 > 0) + { + if (y0 > 0) + { + double z0 = y0/e0; + double z1 = y1/e1; + double z2 = y2/e2; + double g = z0*z0 + z1*z1 + z2*z2 - 1; + if (g != 0) + { + double r0 = e0*e0/(e2*e2); + double r1 = e1*e1/(e2*e2); + double sbar = GetRoot3D(r0, r1, z0, z1, z2, g); + x0 = r0*y0/(sbar + r0); + x1 = r1*y1/(sbar + r1); + x2 = y2/(sbar + 1); + distance = sqrt((x0-y0)*(x0-y0) + (x1-y1)*(x1-y1) + (x2-y2)*(x2-y2)); + } else { + x0 = y0; + x1 = y1; + x2 = y2; + distance = 0; + } + } else { + x0 = 0; + distance = DistancePointEllipse(e1, e2, y1, y2, x1, x2); + } + } else { + if (y0 > 0) + { + x1 = 0; + distance = DistancePointEllipse(e0, e2, y0, y2, x0, x2); + } else { + x0 = 0; + x1 = 0; + x2 = e2; + distance = fabs(y2 - e2); + } + } + } else { + double denom0 = e0*e0 - e2*e2; + double denom1 = e1*e1 - e2*e2; + double numer0 = e0*y0; + double numer1 = e1*y1; + bool computed = false; + if (numer0 < denom0 && numer1 < denom1) + { + double xde0 = numer0/denom0; + double xde1 = numer1/denom1; + double xde0sqr = xde0*xde0; + double xde1sqr = xde1*xde1; + double discr = 1 - xde0sqr - xde1sqr; + if (discr > 0) + { + x0 = e0*xde0; + x1 = e1*xde1; + x2 = e2*sqrt(discr); + distance = sqrt((x0-y0)*(x0-y0) + (x1 - y1)*(x1-y1) + x2*x2); + computed = true; + } + } + if (!computed) + { + x2 = 0; + distance = DistancePointEllipse(e0, e1, y0, y1, x0, x1); + } + } + return distance; +} + diff --git a/region_ellipsoid.h b/region_ellipsoid.h new file mode 100644 index 0000000000..ad5fa60207 --- /dev/null +++ b/region_ellipsoid.h @@ -0,0 +1,82 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef REGION_CLASS +// clang-format off +RegionStyle(ellipsoid,RegEllipsoid); +// clang-format on +#else + +#ifndef LMP_REGION_ELLIPSOID_H +#define LMP_REGION_ELLIPSOID_H + +#include "region.h" + +namespace LAMMPS_NS { + +class RegEllipsoid : public Region { + public: + RegEllipsoid(class LAMMPS *, int, char **); + ~RegEllipsoid(); + void init(); + int inside(double, double, double); + int surface_interior(double *, double); + int surface_exterior(double *, double); + void shape_update(); + + private: + double xc, yc, zc; + double a, b,c; + int xstyle, xvar; + int ystyle, yvar; + int zstyle, zvar; + int astyle, avar; + int bstyle, bvar; + int cstyle, cvar; + char *xstr, *ystr, *zstr; + char *astr, *bstr, *cstr; + + void variable_check(); + + double GetRoot2D(double r0, double z0, double z1, double g); + double GetRoot3D(double r0, double r1, double z0, double z1, double z2, double g); + double DistancePointEllipse(double e0, double e1, double y0, double y1, double& x0, double& x1); + double DistancePointEllipsoid(double e0, double e1, double e2, double y0, double y1, double y2, double& x0, double& x1, double& x2); +}; + +} // namespace LAMMPS_NS + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Variable evaluation in region gave bad value + +Variable returned a length of an axis < 0.0. + +E: Variable name for region ellipsoid does not exist + +Self-explanatory. + +E: Variable for region ellipsoid is invalid style + +Only equal-style variables are allowed. + +*/ From 64d7b73d7cd83e0083c2af9a0e6755417d917dbf Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 9 Aug 2021 07:54:41 +0200 Subject: [PATCH 003/343] Update region.rst Include a few lines describing the "ellipsoid" option --- doc/src/region.rst | 15 ++++++++++++--- 1 file changed, 12 insertions(+), 3 deletions(-) diff --git a/doc/src/region.rst b/doc/src/region.rst index d891a69410..073e824fe1 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -29,6 +29,10 @@ Syntax radius = cylinder radius (distance units) c1,c2, and radius can be a variable (see below) lo,hi = bounds of cylinder in dim (distance units) + *ellipsoid* args = x y z a b c + x,y,z = center of ellipsoid (distance units) + a,b,c = half the length of the principal axes of the ellipsoid (distance units) + x,y,z,a,b and c can be a variable (see below) *plane* args = px py pz nx ny nz px,py,pz = point on the plane (distance units) nx,ny,nz = direction normal to plane (distance units) @@ -158,6 +162,10 @@ Thus the third example above specifies a cylinder with its axis in the y-direction located at x = 2.0 and z = 3.0, with a radius of 5.0, and extending in the y-direction from -5.0 to the upper box boundary. +For style *ellipsoid*, an axis-alligned ellipsoid is defined. The ellipsoid has +its center at (x,y,z) and is defined by 3 axis-aligned vectors given by +A = (a,0,0); B = (0,b,0); C = (0,0,c). + For style *plane*, a plane is defined which contain the point (px,py,pz) and has a normal vector (nx,ny,nz). The normal vector does not have to be of unit length. The "inside" of the plane is the @@ -184,13 +192,14 @@ since if the maximum tilt factor is 5 (as in this example), then configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all geometrically equivalent. -The *radius* value for style *sphere* and *cylinder* can be specified +The *radius* value for style *sphere* and *cylinder* as well as +the parameters a, b, c for style *ellipsoid* can be specified as an equal-style :doc:`variable `. If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable will be evaluated each timestep, and its value used to determine the radius of the region. For style *sphere* -also the x-, y-, and z- coordinate of the center of the sphere and for -style *cylinder* the two center positions c1 and c2 for the location of +and *ellipsoid* also the x-, y-, and z- coordinate of the center of the sphere/ellipsoid +and for style *cylinder* the two center positions c1 and c2 for the location of the cylinder axes can be a variable with the same kind of effect and requirements than for the radius. From 17316f92c7bdfc4595eb6d43e309a563954853dd Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 12 Oct 2021 07:50:05 -0700 Subject: [PATCH 004/343] Add optimized version of compute_orientorder_atom from Tomas Oppelstrup (LLNL) --- .../compute_orientorder_atom_kokkos.cpp | 159 +++++------- src/KOKKOS/compute_orientorder_atom_kokkos.h | 4 +- src/compute_orientorder_atom.cpp | 228 ++++++++++-------- src/compute_orientorder_atom.h | 8 +- 4 files changed, 193 insertions(+), 206 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index f7ec879e3c..5cc7ef104b 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -13,7 +13,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Stan Moore (SNL) + Contributing authors: Stan Moore (SNL) + + Tomas Oppelstrup (LLNL): Optimization which reduces the number + of iterations in the L,m1,m2 loops (by a factor of up to 10), and + avoids evaluation of Ylm functions of negative m ------------------------------------------------------------------------- */ #include "compute_orientorder_atom_kokkos.h" @@ -145,7 +149,7 @@ void ComputeOrientOrderAtomKokkos::compute_peratom() chunk_offset = 0; if (chunk_size > (int)d_ncount.extent(0)) { - d_qnm = t_sna_3c("orientorder/atom:qnm",chunk_size,nqlist,2*qmax+1); + d_qnm = t_sna_3c("orientorder/atom:qnm",chunk_size,nqlist,qmax+1); d_ncount = t_sna_1i("orientorder/atom:ncount",chunk_size); } @@ -337,7 +341,6 @@ void ComputeOrientOrderAtomKokkos::operator() (TagComputeOrientOrder calc_boop2(ncount, ii); } - /* ---------------------------------------------------------------------- select3 routine from Numerical Recipes (slightly modified) find k smallest values in array of length n @@ -471,26 +474,14 @@ void ComputeOrientOrderAtomKokkos::calc_boop1(int /*ncount*/, int ii //d_qnm(ii,il,l).re += polar_prefactor(l, 0, costheta); const double polar_pf = polar_prefactor(l, 0, costheta); - Kokkos::atomic_add(&(d_qnm(ii,il,l).re), polar_pf); + Kokkos::atomic_add(&(d_qnm(ii,il,0).re), polar_pf); SNAcomplex expphim = {expphi.re,expphi.im}; for (int m = 1; m <= +l; m++) { const double prefactor = polar_prefactor(l, m, costheta); SNAcomplex ylm = {prefactor * expphim.re, prefactor * expphim.im}; - //d_qnm(ii,il,m+l).re += ylm.re; - //d_qnm(ii,il,m+l).im += ylm.im; - Kokkos::atomic_add(&(d_qnm(ii,il,m+l).re), ylm.re); - Kokkos::atomic_add(&(d_qnm(ii,il,m+l).im), ylm.im); - if (m & 1) { - //d_qnm(ii,il,-m+l).re -= ylm.re; - //d_qnm(ii,il,-m+l).im += ylm.im; - Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), -ylm.re); - Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), ylm.im); - } else { - //d_qnm(ii,il,-m+l).re += ylm.re; - //d_qnm(ii,il,-m+l).im -= ylm.im; - Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), ylm.re); - Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), -ylm.im); - } + Kokkos::atomic_add(&(d_qnm(ii,il,m).re), ylm.re); + Kokkos::atomic_add(&(d_qnm(ii,il,m).im), ylm.im); + // Skip calculation of qnm for m<0 due to symmetry SNAcomplex tmp; tmp.re = expphim.re*expphi.re - expphim.im*expphi.im; tmp.im = expphim.re*expphi.im + expphim.im*expphi.re; @@ -515,7 +506,7 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co double facn = 1.0 / ncount; for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; - for (int m = 0; m < 2*l+1; m++) { + for (int m = 0; m < l+1; m++) { d_qnm(ii,il,m).re *= facn; d_qnm(ii,il,m).im *= facn; } @@ -528,56 +519,58 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; double qnormfac = sqrt(MY_4PI/(2*l+1)); - double qm_sum = 0.0; - for (int m = 0; m < 2*l+1; m++) - qm_sum += d_qnm(ii,il,m).re*d_qnm(ii,il,m).re + d_qnm(ii,il,m).im*d_qnm(ii,il,m).im; + double qm_sum = d_qnm(ii,il,0).re*d_qnm(ii,il,0).re; + for (int m = 1; m < l+1; m++) + qm_sum += 2.0*(d_qnm(ii,il,m).re*d_qnm(ii,il,m).re + d_qnm(ii,il,m).im*d_qnm(ii,il,m).im); d_qnarray(i,jj++) = qnormfac * sqrt(qm_sum); } // calculate W_l - if (wlflag) { - int idxcg_count = 0; + int nterms = 0; + int widx_count = 0; + if (wlflag || wlhatflag) { for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; double wlsum = 0.0; - for (int m1 = 0; m1 < 2*l+1; m1++) { - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { - int m = m1 + m2 - l; - SNAcomplex qm1qm2; - qm1qm2.re = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).re - d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).im; - qm1qm2.im = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).im + d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).re; - wlsum += (qm1qm2.re*d_qnm(ii,il,m).re + qm1qm2.im*d_qnm(ii,il,m).im)*d_cglist[idxcg_count]; - idxcg_count++; + for (int m1 = -l; m1 <= 0; m1++) { + for (int m2 = 0; m2 <= ((-m1)>>1); m2++) { + const int m3 = -(m1 + m2); + // Loop enforces -L<=m1<=0<=m2<=m3<=L, and m1+m2+m3=0 + + // For even L, W3j is invariant under permutation of + // (m1,m2,m3) and (m1,m2,m3)->(-m1,-m2,-m3). The loop + // structure enforces visiting only one member of each + // such symmetry (invariance) group. + + const int sgn = 1 - 2*(m1&1); + // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]). sgn = (-1)^m. + SNAcomplex Q1Q2; + Q1Q2.re = (d_qnm(ii,il,-m1).re*d_qnm(ii,il,m2).re + d_qnm(ii,il,-m1).im*d_qnm(ii,il,m2).im)*sgn; + Q1Q2.im = (d_qnm(ii,il,-m1).re*d_qnm(ii,il,m2).im - d_qnm(ii,il,-m1).im*d_qnm(ii,il,m2).re)*sgn; + const double Q1Q2Q3 = Q1Q2.re*d_qnm(ii,il,m3).re - Q1Q2.im*d_qnm(ii,il,m3).im; + const double c = d_w3jlist[widx_count++]; + wlsum += Q1Q2Q3*c; } } d_qnarray(i,jj++) = wlsum/sqrt(2.0*l+1.0); + nterms++; } } // calculate W_l_hat if (wlhatflag) { - int idxcg_count = 0; + const int jptr = jj-nterms; + if (!wlflag) jj = jptr; for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; - double wlsum = 0.0; - for (int m1 = 0; m1 < 2*l+1; m1++) { - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { - const int m = m1 + m2 - l; - SNAcomplex qm1qm2; - qm1qm2.re = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).re - d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).im; - qm1qm2.im = d_qnm(ii,il,m1).re*d_qnm(ii,il,m2).im + d_qnm(ii,il,m1).im*d_qnm(ii,il,m2).re; - wlsum += (qm1qm2.re*d_qnm(ii,il,m).re + qm1qm2.im*d_qnm(ii,il,m).im)*d_cglist[idxcg_count]; - idxcg_count++; - } - } if (d_qnarray(i,il) < QEPSILON) d_qnarray(i,jj++) = 0.0; else { const double qnormfac = sqrt(MY_4PI/(2*l+1)); const double qnfac = qnormfac/d_qnarray(i,il); - d_qnarray(i,jj++) = wlsum/sqrt(2.0*l+1.0)*(qnfac*qnfac*qnfac); + d_qnarray(i,jj++) = d_qnarray(i,jptr+il) * (qnfac*qnfac*qnfac) * sqrt(2.0*l+1.0); } } } @@ -595,7 +588,14 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co else { const double qnormfac = sqrt(MY_4PI/(2*l+1)); const double qnfac = qnormfac/d_qnarray(i,il); - for (int m = 0; m < 2*l+1; m++) { + for (int m = -l; m < 0; m++) { + // Computed only qnm for m>=0. + // qnm[-m] = (-1)^m * conjg(qnm[m]) + const int sgn = 1 - 2*(m&1); // sgn = (-1)^m + d_qnarray(i,jj++) = d_qnm(ii,il,-m).re * qnfac * sgn; + d_qnarray(i,jj++) = -d_qnm(ii,il,-m).im * qnfac * sgn; + } + for (int m = 0; m < l+1; m++) { d_qnarray(i,jj++) = d_qnm(ii,il,m).re * qnfac; d_qnarray(i,jj++) = d_qnm(ii,il,m).im * qnfac; } @@ -657,70 +657,21 @@ double ComputeOrientOrderAtomKokkos::associated_legendre(int l, int } /* ---------------------------------------------------------------------- - assign Clebsch-Gordan coefficients - using the quasi-binomial formula VMK 8.2.1(3) - specialized for case j1=j2=j=l + Initialize table of Wigner 3j symbols ------------------------------------------------------------------------- */ template -void ComputeOrientOrderAtomKokkos::init_clebsch_gordan() +void ComputeOrientOrderAtomKokkos::init_wigner3j() { - double sum,dcg,sfaccg, sfac1, sfac2; - int m, aa2, bb2, cc2; - int ifac, idxcg_count; + ComputeOrientOrderAtom::init_wigner3j(); - idxcg_count = 0; - for (int il = 0; il < nqlist; il++) { - int l = qlist[il]; - for (int m1 = 0; m1 < 2*l+1; m1++) - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) - idxcg_count++; - } - idxcg_max = idxcg_count; - d_cglist = t_sna_1d("orientorder/atom:d_cglist",idxcg_max); - auto h_cglist = Kokkos::create_mirror_view(d_cglist); + d_w3jlist = t_sna_1d("computeorientorderatom:w3jlist",widx_max); + auto h_w3jlist = Kokkos::create_mirror_view(d_w3jlist); - idxcg_count = 0; - for (int il = 0; il < nqlist; il++) { - int l = qlist[il]; - for (int m1 = 0; m1 < 2*l+1; m1++) { - aa2 = m1 - l; - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { - bb2 = m2 - l; - m = aa2 + bb2 + l; + for (int i = 0; i< widx_max; i++) + h_w3jlist(i) = w3jlist[i]; - sum = 0.0; - for (int z = MAX(0, MAX(-aa2, bb2)); - z <= MIN(l, MIN(l - aa2, l + bb2)); z++) { - ifac = z % 2 ? -1 : 1; - sum += ifac / - (factorial(z) * - factorial(l - z) * - factorial(l - aa2 - z) * - factorial(l + bb2 - z) * - factorial(aa2 + z) * - factorial(-bb2 + z)); - } - - cc2 = m - l; - sfaccg = sqrt(factorial(l + aa2) * - factorial(l - aa2) * - factorial(l + bb2) * - factorial(l - bb2) * - factorial(l + cc2) * - factorial(l - cc2) * - (2*l + 1)); - - sfac1 = factorial(3*l + 1); - sfac2 = factorial(l); - dcg = sqrt(sfac2*sfac2*sfac2 / sfac1); - - h_cglist[idxcg_count] = sum * dcg * sfaccg; - idxcg_count++; - } - } - } - Kokkos::deep_copy(d_cglist,h_cglist); + Kokkos::deep_copy(d_w3jlist,h_w3jlist); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index 56d06b7936..8afa1dcd40 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -127,8 +127,8 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom { KOKKOS_INLINE_FUNCTION double associated_legendre(int, int, double) const; - void init_clebsch_gordan(); - t_sna_1d d_cglist; // Clebsch-Gordan coeffs + void init_wigner3j(); + t_sna_1d d_w3jlist; // Wigner coeffs }; } diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index d4291251b6..fb84bbce06 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -13,8 +13,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Aidan Thompson (SNL) - Axel Kohlmeyer (Temple U) + Contributing authors: Aidan Thompson (SNL), Axel Kohlmeyer (Temple U) + + Tomas Oppelstrup (LLNL): Optimization which reduces the number + of iterations in the L,m1,m2 loops (by a factor of up to 10), and + avoids evaluation of Ylm functions of negative m ------------------------------------------------------------------------- */ #include "compute_orientorder_atom.h" @@ -54,7 +57,7 @@ using namespace MathSpecial; ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), qlist(nullptr), distsq(nullptr), nearest(nullptr), rlist(nullptr), - qnarray(nullptr), qnm_r(nullptr), qnm_i(nullptr), cglist(nullptr) + qnarray(nullptr), qnm_r(nullptr), qnm_i(nullptr), w3jlist(nullptr) { if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command"); @@ -166,7 +169,7 @@ ComputeOrientOrderAtom::~ComputeOrientOrderAtom() memory->destroy(qlist); memory->destroy(qnm_r); memory->destroy(qnm_i); - memory->destroy(cglist); + memory->destroy(w3jlist); } /* ---------------------------------------------------------------------- */ @@ -181,8 +184,8 @@ void ComputeOrientOrderAtom::init() error->all(FLERR,"Compute orientorder/atom cutoff is " "longer than pairwise cutoff"); - memory->create(qnm_r,nqlist,2*qmax+1,"orientorder/atom:qnm_r"); - memory->create(qnm_i,nqlist,2*qmax+1,"orientorder/atom:qnm_i"); + memory->create(qnm_r,nqlist,qmax+1,"orientorder/atom:qnm_r"); + memory->create(qnm_i,nqlist,qmax+1,"orientorder/atom:qnm_i"); // need an occasional full neighbor list @@ -199,7 +202,7 @@ void ComputeOrientOrderAtom::init() if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one compute orientorder/atom"); - if (wlflag || wlhatflag) init_clebsch_gordan(); + if (wlflag || wlhatflag) init_wigner3j(); } /* ---------------------------------------------------------------------- */ @@ -424,7 +427,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, for (int il = 0; il < nqlist; il++) { int l = qlist[il]; - for (int m = 0; m < 2*l+1; m++) { + for (int m = 0; m < l+1; m++) { qnm_r[il][m] = 0.0; qnm_i[il][m] = 0.0; } @@ -457,7 +460,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, // Ylm, -l <= m <= l // sign convention: sign(Yll(0,0)) = (-1)^l - qnm_r[il][l] += polar_prefactor(l, 0, costheta); + qnm_r[il][0] += polar_prefactor(l, 0, costheta); double expphim_r = expphi_r; double expphim_i = expphi_i; for (int m = 1; m <= +l; m++) { @@ -465,15 +468,9 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, double prefactor = polar_prefactor(l, m, costheta); double ylm_r = prefactor * expphim_r; double ylm_i = prefactor * expphim_i; - qnm_r[il][m+l] += ylm_r; - qnm_i[il][m+l] += ylm_i; - if (m & 1) { - qnm_r[il][-m+l] -= ylm_r; - qnm_i[il][-m+l] += ylm_i; - } else { - qnm_r[il][-m+l] += ylm_r; - qnm_i[il][-m+l] -= ylm_i; - } + qnm_r[il][m] += ylm_r; + qnm_i[il][m] += ylm_i; + // Skip calculation of qnm for m<0 due to symmetry double tmp_r = expphim_r*expphi_r - expphim_i*expphi_i; double tmp_i = expphim_r*expphi_i + expphim_i*expphi_r; expphim_r = tmp_r; @@ -488,7 +485,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, double facn = 1.0 / ncount; for (int il = 0; il < nqlist; il++) { int l = qlist[il]; - for (int m = 0; m < 2*l+1; m++) { + for (int m = 0; m < l+1; m++) { qnm_r[il][m] *= facn; qnm_i[il][m] *= facn; } @@ -501,54 +498,57 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, for (int il = 0; il < nqlist; il++) { int l = qlist[il]; double qnormfac = sqrt(MY_4PI/(2*l+1)); - double qm_sum = 0.0; - for (int m = 0; m < 2*l+1; m++) - qm_sum += qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m]; + double qm_sum = qnm_r[il][0]*qnm_r[il][0]; + for (int m = 1; m < l+1; m++) + qm_sum += 2.0*(qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m]); qn[jj++] = qnormfac * sqrt(qm_sum); } // calculate W_l - if (wlflag) { - int idxcg_count = 0; + int nterms = 0; + int widx_count = 0; + if (wlflag || wlhatflag) { for (int il = 0; il < nqlist; il++) { int l = qlist[il]; double wlsum = 0.0; - for (int m1 = 0; m1 < 2*l+1; m1++) { - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { - int m = m1 + m2 - l; - double qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2]; - double qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2]; - wlsum += (qm1qm2_r*qnm_r[il][m] + qm1qm2_i*qnm_i[il][m])*cglist[idxcg_count]; - idxcg_count++; + for (int m1 = -l; m1 <= 0; m1++) { + for (int m2 = 0; m2 <= ((-m1)>>1); m2++) { + const int m3 = -(m1 + m2); + // Loop enforces -L<=m1<=0<=m2<=m3<=L, and m1+m2+m3=0 + + // For even L, W3j is invariant under permutation of + // (m1,m2,m3) and (m1,m2,m3)->(-m1,-m2,-m3). The loop + // structure enforces visiting only one member of each + // such symmetry (invariance) group. + + const int sgn = 1 - 2*(m1&1); + // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]). sgn = (-1)^m. + const double Q1Q2_r = (qnm_r[il][-m1]*qnm_r[il][m2] + qnm_i[il][-m1]*qnm_i[il][m2])*sgn; + const double Q1Q2_i = (qnm_r[il][-m1]*qnm_i[il][m2] - qnm_i[il][-m1]*qnm_r[il][m2])*sgn; + const double Q1Q2Q3 = Q1Q2_r*qnm_r[il][m3] - Q1Q2_i*qnm_i[il][m3]; + const double c = w3jlist[widx_count++]; + wlsum += Q1Q2Q3*c; } } qn[jj++] = wlsum/sqrt(2*l+1); + nterms++; } } // calculate W_l_hat if (wlhatflag) { - int idxcg_count = 0; + const int jptr = jj-nterms; + if (!wlflag) jj = jptr; for (int il = 0; il < nqlist; il++) { int l = qlist[il]; - double wlsum = 0.0; - for (int m1 = 0; m1 < 2*l+1; m1++) { - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { - int m = m1 + m2 - l; - double qm1qm2_r = qnm_r[il][m1]*qnm_r[il][m2] - qnm_i[il][m1]*qnm_i[il][m2]; - double qm1qm2_i = qnm_r[il][m1]*qnm_i[il][m2] + qnm_i[il][m1]*qnm_r[il][m2]; - wlsum += (qm1qm2_r*qnm_r[il][m] + qm1qm2_i*qnm_i[il][m])*cglist[idxcg_count]; - idxcg_count++; - } - } if (qn[il] < QEPSILON) qn[jj++] = 0.0; else { double qnormfac = sqrt(MY_4PI/(2*l+1)); double qnfac = qnormfac/qn[il]; - qn[jj++] = wlsum/sqrt(2*l+1)*(qnfac*qnfac*qnfac); + qn[jj++] = qn[jptr+il] * (qnfac*qnfac*qnfac) * sqrt(2*l+1); } } } @@ -566,7 +566,14 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, else { double qnormfac = sqrt(MY_4PI/(2*l+1)); double qnfac = qnormfac/qn[il]; - for (int m = 0; m < 2*l+1; m++) { + for (int m = -l; m < 0; m++) { + // Computed only qnm for m>=0. + // qnm[-m] = (-1)^m * conjg(qnm[m]) + const int sgn = 1 - 2*(m&1); // sgn = (-1)^m + qn[jj++] = qnm_r[il][-m] * qnfac * sgn; + qn[jj++] = -qnm_i[il][-m] * qnfac * sgn; + } + for (int m = 0; m < l+1; m++) { qn[jj++] = qnm_r[il][m] * qnfac; qn[jj++] = qnm_i[il][m] * qnfac; } @@ -633,65 +640,92 @@ double ComputeOrientOrderAtom::associated_legendre(int l, int m, double x) } /* ---------------------------------------------------------------------- - assign Clebsch-Gordan coefficients - using the quasi-binomial formula VMK 8.2.1(3) - specialized for case j1=j2=j=l + Initialize table of Wigner 3j symbols ------------------------------------------------------------------------- */ -void ComputeOrientOrderAtom::init_clebsch_gordan() +void ComputeOrientOrderAtom::init_wigner3j() { - double sum,dcg,sfaccg, sfac1, sfac2; - int m, aa2, bb2, cc2; - int ifac, idxcg_count; - idxcg_count = 0; - for (int il = 0; il < nqlist; il++) { - int l = qlist[il]; - for (int m1 = 0; m1 < 2*l+1; m1++) - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) - idxcg_count++; - } - idxcg_max = idxcg_count; - memory->create(cglist, idxcg_max, "computeorientorderatom:cglist"); + int widx_count = 0; - idxcg_count = 0; - for (int il = 0; il < nqlist; il++) { - int l = qlist[il]; - for (int m1 = 0; m1 < 2*l+1; m1++) { - aa2 = m1 - l; - for (int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { - bb2 = m2 - l; - m = aa2 + bb2 + l; + for (int il = 0; il>1); m2++) { + widx_count++; } + } + } + widx_max = widx_count; + memory->create(w3jlist, widx_max, "computeorientorderatom:w3jlist"); + + widx_count = 0; + + for (int il = 0; il>1); m2++) { + const int m3 = -(m1 + m2); + // Loop enforces -L<=m1<=0<=m2<=m3<=L, and m1+m2+m3=0 + + // For even L, W3j is invariant under permutation of + // (m1,m2,m3) and (m1,m2,m3)->(-m1,-m2,-m3). The loop + // structure enforces visiting only one member of each + // such symmetry (invariance) group. + + // Determine number of elements in symmetry group of (m1,m2,m3) + // Concise determination exploiting (m1,m2,m3) loop structure. + int pfac; + if (m1 == 0) pfac = 1; // m1 = m2 = m3 = 0 + else if (m2 == 0 || m2 == m3) { + // reduced group when only 3 permutations, or sign inversion + // is equivalent to permutation + pfac = 6; + } else pfac = 12; // 6 permutations * 2 signs + + w3jlist[widx_count] = w3j(l,m1,m2,m3) * pfac; + widx_count++; + } + } } } + +/* ---------------------------------------------------------------------- */ + +double ComputeOrientOrderAtom::triangle_coeff(const int a, const int b, const int c) { + return factorial(a+b-c)*factorial(a-b+c)*factorial(-a+b+c) / factorial(a+b+c+1); +} + +/* ---------------------------------------------------------------------- */ + +double ComputeOrientOrderAtom::w3j(const int lmax, const int j1, const int j2, const int j3) { + const int a = lmax, b = lmax, c = lmax; + const int alpha = j1, beta = j2, gamma = j3; + struct { + double operator() (const int a, const int b, const int c, + const int alpha, const int beta,const int gamma, + const int t) { + return factorial(t)*factorial(c-b+t+alpha)*factorial(c-a+t-beta) * factorial(a+b-c-t)*factorial(a-t-alpha)*factorial(b-t+beta); + } + } x; + const double + sgn = 1 - 2*((a-b-gamma)&1), + g = sqrt(triangle_coeff(lmax,lmax,lmax)) * sqrt(factorial(a+alpha)*factorial(a-alpha)* + factorial(b+beta)*factorial(b-beta)* + factorial(c+gamma)*factorial(c-gamma)); + double s = 0; + int t = 0; + while(c-b+t+alpha < 0 || c-a+t-beta < 0) t++; + // ^^ t>=-j1 ^^ t>=j2 + while(1) { + if (a+b-c-t < 0) break; // t<=lmax + if (a-t-alpha < 0) break; // t<=lmax-j1 + if (b-t+beta < 0) break; // t<=lmax+j2 + const int m1t = 1 - 2*(t&1); + s += m1t/x(lmax,lmax,lmax,alpha,beta,gamma,t); + t++; + } + return sgn*g*s; +} diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index 3394feb4ab..bc45333dd6 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -55,9 +55,11 @@ class ComputeOrientOrderAtom : public Compute { double polar_prefactor(int, int, double); double associated_legendre(int, int, double); - virtual void init_clebsch_gordan(); - double *cglist; // Clebsch-Gordan coeffs - int idxcg_max; + virtual void init_wigner3j(); + double triangle_coeff(const int a, const int b, const int c); + double w3j(const int L, const int j1, const int j2, const int j3); + double *w3jlist; // Wigner coeffs + int widx_max; int chunksize; }; From d97e55d54a51542f1a946915305cd85cc4af814c Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 15 Oct 2021 11:53:54 -0600 Subject: [PATCH 005/343] Precompute some sqrt factors --- .../compute_orientorder_atom_kokkos.cpp | 28 ++++++++++++------ src/KOKKOS/compute_orientorder_atom_kokkos.h | 1 + src/compute_orientorder_atom.cpp | 29 ++++++++++++------- src/compute_orientorder_atom.h | 1 + 4 files changed, 39 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 5cc7ef104b..6edb500870 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -62,6 +62,20 @@ ComputeOrientOrderAtomKokkos::ComputeOrientOrderAtomKokkos(LAMMPS *l datamask_modify = EMPTY_MASK; host_flag = (execution_space == Host); + + d_qnormfac = t_sna_1d("orientorder/atom:qnormfac",nqlist); + d_qnormfac2 = t_sna_1d("orientorder/atom:qnormfac2",nqlist); + + auto h_qnormfac = Kokkos::create_mirror_view(d_qnormfac); + auto h_qnormfac2 = Kokkos::create_mirror_view(d_qnormfac2); + + for (int il = 0; il < nqlist; il++) { + h_qnormfac[il] = qnormfac[il]; + h_qnormfac2[il] = qnormfac2[il]; + } + + Kokkos::deep_copy(d_qnormfac,h_qnormfac); + Kokkos::deep_copy(d_qnormfac2,h_qnormfac2); } /* ---------------------------------------------------------------------- */ @@ -518,11 +532,10 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co int jj = 0; for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; - double qnormfac = sqrt(MY_4PI/(2*l+1)); double qm_sum = d_qnm(ii,il,0).re*d_qnm(ii,il,0).re; for (int m = 1; m < l+1; m++) qm_sum += 2.0*(d_qnm(ii,il,m).re*d_qnm(ii,il,m).re + d_qnm(ii,il,m).im*d_qnm(ii,il,m).im); - d_qnarray(i,jj++) = qnormfac * sqrt(qm_sum); + d_qnarray(i,jj++) = d_qnormfac(il) * sqrt(qm_sum); } // calculate W_l @@ -553,7 +566,7 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co wlsum += Q1Q2Q3*c; } } - d_qnarray(i,jj++) = wlsum/sqrt(2.0*l+1.0); + d_qnarray(i,jj++) = wlsum/d_qnormfac2(il); nterms++; } } @@ -564,13 +577,11 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co const int jptr = jj-nterms; if (!wlflag) jj = jptr; for (int il = 0; il < nqlist; il++) { - int l = d_qlist[il]; if (d_qnarray(i,il) < QEPSILON) d_qnarray(i,jj++) = 0.0; else { - const double qnormfac = sqrt(MY_4PI/(2*l+1)); - const double qnfac = qnormfac/d_qnarray(i,il); - d_qnarray(i,jj++) = d_qnarray(i,jptr+il) * (qnfac*qnfac*qnfac) * sqrt(2.0*l+1.0); + const double qnfac = d_qnormfac(il)/d_qnarray(i,il); + d_qnarray(i,jj++) = d_qnarray(i,jptr+il) * (qnfac*qnfac*qnfac) * d_qnormfac2(il); } } } @@ -586,8 +597,7 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co d_qnarray(i,jj++) = 0.0; } else { - const double qnormfac = sqrt(MY_4PI/(2*l+1)); - const double qnfac = qnormfac/d_qnarray(i,il); + const double qnfac = d_qnormfac(il)/d_qnarray(i,il); for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index 8afa1dcd40..2d75bd5ab8 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -71,6 +71,7 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom { void init(); void compute_peratom(); t_sna_1i d_qlist; + t_sna_1d d_qnormfac,d_qnormfac2; template void check_team_size_for(int, int&, int); diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index fb84bbce06..34357ae850 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -57,7 +57,8 @@ using namespace MathSpecial; ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), qlist(nullptr), distsq(nullptr), nearest(nullptr), rlist(nullptr), - qnarray(nullptr), qnm_r(nullptr), qnm_i(nullptr), w3jlist(nullptr) + qnarray(nullptr), qnm_r(nullptr), qnm_i(nullptr), w3jlist(nullptr), + qnormfac(nullptr),qnormfac2(nullptr) { if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command"); @@ -154,9 +155,17 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg nmax = 0; maxneigh = 0; + + memory->create(qnormfac,nqlist,"orientorder/atom:qnormfac"); + memory->create(qnormfac2,nqlist,"orientorder/atom:qnormfac2"); + for (int il = 0; il < nqlist; il++) { + int l = qlist[il]; + qnormfac[il] = sqrt(MY_4PI/(2*l+1)); + qnormfac2[il] = sqrt(2*l+1); + } } -/* ---------------------------------------------------------------------- */ +/* --------------------------------------------------------------------- */ ComputeOrientOrderAtom::~ComputeOrientOrderAtom() { @@ -167,6 +176,8 @@ ComputeOrientOrderAtom::~ComputeOrientOrderAtom() memory->destroy(rlist); memory->destroy(nearest); memory->destroy(qlist); + memory->destroy(qnormfac); + memory->destroy(qnormfac2); memory->destroy(qnm_r); memory->destroy(qnm_i); memory->destroy(w3jlist); @@ -497,11 +508,10 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, int jj = 0; for (int il = 0; il < nqlist; il++) { int l = qlist[il]; - double qnormfac = sqrt(MY_4PI/(2*l+1)); double qm_sum = qnm_r[il][0]*qnm_r[il][0]; for (int m = 1; m < l+1; m++) qm_sum += 2.0*(qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m]); - qn[jj++] = qnormfac * sqrt(qm_sum); + qn[jj++] = qnormfac[il] * sqrt(qm_sum); } // calculate W_l @@ -531,7 +541,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, wlsum += Q1Q2Q3*c; } } - qn[jj++] = wlsum/sqrt(2*l+1); + qn[jj++] = wlsum/qnormfac2[il]; nterms++; } } @@ -542,13 +552,11 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, const int jptr = jj-nterms; if (!wlflag) jj = jptr; for (int il = 0; il < nqlist; il++) { - int l = qlist[il]; if (qn[il] < QEPSILON) qn[jj++] = 0.0; else { - double qnormfac = sqrt(MY_4PI/(2*l+1)); - double qnfac = qnormfac/qn[il]; - qn[jj++] = qn[jptr+il] * (qnfac*qnfac*qnfac) * sqrt(2*l+1); + double qnfac = qnormfac[il]/qn[il]; + qn[jj++] = qn[jptr+il] * (qnfac*qnfac*qnfac) * qnormfac2[il]; } } } @@ -564,8 +572,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, qn[jj++] = 0.0; } else { - double qnormfac = sqrt(MY_4PI/(2*l+1)); - double qnfac = qnormfac/qn[il]; + double qnfac = qnormfac[il]/qn[il]; for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index bc45333dd6..3941575c1f 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -36,6 +36,7 @@ class ComputeOrientOrderAtom : public Compute { int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag; int *qlist; int nqlist; + double *qnormfac,*qnormfac2; protected: int nmax, maxneigh, ncol, nnn; From 01d96fc684081d06f176fb0facebdcc1d608dfb2 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 15 Oct 2021 12:50:46 -0600 Subject: [PATCH 006/343] Whitespace --- src/compute_orientorder_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 34357ae850..4cca0316c5 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -165,7 +165,7 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg } } -/* --------------------------------------------------------------------- */ +/* --------------------------------------------------------------------- */ ComputeOrientOrderAtom::~ComputeOrientOrderAtom() { From 647380a3578ca49c95675c6c1437a838219351e0 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 20 Oct 2021 13:21:07 -0600 Subject: [PATCH 007/343] Avoid bitshift that gave incorrect results on GPU --- src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 12 +++++++----- src/compute_orientorder_atom.cpp | 8 +++++--- 2 files changed, 12 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 6edb500870..548c503628 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -26,7 +26,7 @@ #include "atom_masks.h" #include "kokkos.h" #include "math_const.h" -#include "math_special.h" +#include "math_special_kokkos.h" #include "memory_kokkos.h" #include "neigh_list.h" #include "neigh_request.h" @@ -38,7 +38,7 @@ using namespace LAMMPS_NS; using namespace MathConst; -using namespace MathSpecial; +using namespace MathSpecialKokkos; using namespace std; #ifdef DBL_EPSILON @@ -556,8 +556,9 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co // structure enforces visiting only one member of each // such symmetry (invariance) group. - const int sgn = 1 - 2*(m1&1); - // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]). sgn = (-1)^m. + //const int sgn = 1 - 2*(m1&1); + const int sgn = powint(-1,m1); // sgn = (-1)^m + // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]) SNAcomplex Q1Q2; Q1Q2.re = (d_qnm(ii,il,-m1).re*d_qnm(ii,il,m2).re + d_qnm(ii,il,-m1).im*d_qnm(ii,il,m2).im)*sgn; Q1Q2.im = (d_qnm(ii,il,-m1).re*d_qnm(ii,il,m2).im - d_qnm(ii,il,-m1).im*d_qnm(ii,il,m2).re)*sgn; @@ -601,7 +602,8 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) - const int sgn = 1 - 2*(m&1); // sgn = (-1)^m + //const int sgn = 1 - 2*(m&1); // sgn = (-1)^m + const int sgn = powint(-1,m); // sgn = (-1)^m d_qnarray(i,jj++) = d_qnm(ii,il,-m).re * qnfac * sgn; d_qnarray(i,jj++) = -d_qnm(ii,il,-m).im * qnfac * sgn; } diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 4cca0316c5..876ee8e3ed 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -532,8 +532,9 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, // structure enforces visiting only one member of each // such symmetry (invariance) group. - const int sgn = 1 - 2*(m1&1); - // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]). sgn = (-1)^m. + //const int sgn = 1 - 2*(m1&1); + const int sgn = powint(-1,m1); // sgn = (-1)^m + // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]) const double Q1Q2_r = (qnm_r[il][-m1]*qnm_r[il][m2] + qnm_i[il][-m1]*qnm_i[il][m2])*sgn; const double Q1Q2_i = (qnm_r[il][-m1]*qnm_i[il][m2] - qnm_i[il][-m1]*qnm_r[il][m2])*sgn; const double Q1Q2Q3 = Q1Q2_r*qnm_r[il][m3] - Q1Q2_i*qnm_i[il][m3]; @@ -576,7 +577,8 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) - const int sgn = 1 - 2*(m&1); // sgn = (-1)^m + //const int sgn = 1 - 2*(m&1); // sgn = (-1)^m + const int sgn = powint(-1,m); // sgn = (-1)^m qn[jj++] = qnm_r[il][-m] * qnfac * sgn; qn[jj++] = -qnm_i[il][-m] * qnfac * sgn; } From 2ca7dcb853acadba95b77f0173ba6e40a38c077f Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 27 Oct 2021 13:41:29 -0600 Subject: [PATCH 008/343] Use lighter construct than powint --- src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 14 ++++++++------ src/compute_orientorder_atom.cpp | 10 ++++++---- 2 files changed, 14 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 548c503628..42d18a3df8 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -26,7 +26,7 @@ #include "atom_masks.h" #include "kokkos.h" #include "math_const.h" -#include "math_special_kokkos.h" +#include "math_special.h" #include "memory_kokkos.h" #include "neigh_list.h" #include "neigh_request.h" @@ -38,7 +38,7 @@ using namespace LAMMPS_NS; using namespace MathConst; -using namespace MathSpecialKokkos; +using namespace MathSpecial; using namespace std; #ifdef DBL_EPSILON @@ -546,6 +546,7 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; double wlsum = 0.0; + int sgn = 1; for (int m1 = -l; m1 <= 0; m1++) { for (int m2 = 0; m2 <= ((-m1)>>1); m2++) { const int m3 = -(m1 + m2); @@ -556,8 +557,6 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co // structure enforces visiting only one member of each // such symmetry (invariance) group. - //const int sgn = 1 - 2*(m1&1); - const int sgn = powint(-1,m1); // sgn = (-1)^m // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]) SNAcomplex Q1Q2; Q1Q2.re = (d_qnm(ii,il,-m1).re*d_qnm(ii,il,m2).re + d_qnm(ii,il,-m1).im*d_qnm(ii,il,m2).im)*sgn; @@ -565,6 +564,8 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co const double Q1Q2Q3 = Q1Q2.re*d_qnm(ii,il,m3).re - Q1Q2.im*d_qnm(ii,il,m3).im; const double c = d_w3jlist[widx_count++]; wlsum += Q1Q2Q3*c; + + sgn = -sgn; // sgn = (-1)^m } } d_qnarray(i,jj++) = wlsum/d_qnormfac2(il); @@ -599,13 +600,14 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co } else { const double qnfac = d_qnormfac(il)/d_qnarray(i,il); + int sgn = 1; for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) - //const int sgn = 1 - 2*(m&1); // sgn = (-1)^m - const int sgn = powint(-1,m); // sgn = (-1)^m d_qnarray(i,jj++) = d_qnm(ii,il,-m).re * qnfac * sgn; d_qnarray(i,jj++) = -d_qnm(ii,il,-m).im * qnfac * sgn; + + sgn = -sgn; // sgn = (-1)^m } for (int m = 0; m < l+1; m++) { d_qnarray(i,jj++) = d_qnm(ii,il,m).re * qnfac; diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 6f4f86504d..1bc11ff259 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -524,6 +524,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, for (int il = 0; il < nqlist; il++) { int l = qlist[il]; double wlsum = 0.0; + int sgn = 1; for (int m1 = -l; m1 <= 0; m1++) { for (int m2 = 0; m2 <= ((-m1)>>1); m2++) { const int m3 = -(m1 + m2); @@ -534,14 +535,14 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, // structure enforces visiting only one member of each // such symmetry (invariance) group. - //const int sgn = 1 - 2*(m1&1); - const int sgn = powint(-1,m1); // sgn = (-1)^m // m1 <= 0, and Qlm[-m] = (-1)^m*conjg(Qlm[m]) const double Q1Q2_r = (qnm_r[il][-m1]*qnm_r[il][m2] + qnm_i[il][-m1]*qnm_i[il][m2])*sgn; const double Q1Q2_i = (qnm_r[il][-m1]*qnm_i[il][m2] - qnm_i[il][-m1]*qnm_r[il][m2])*sgn; const double Q1Q2Q3 = Q1Q2_r*qnm_r[il][m3] - Q1Q2_i*qnm_i[il][m3]; const double c = w3jlist[widx_count++]; wlsum += Q1Q2Q3*c; + + sgn = -sgn; // sgn = (-1)^m } } qn[jj++] = wlsum/qnormfac2[il]; @@ -576,13 +577,14 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, } else { double qnfac = qnormfac[il]/qn[il]; + int sgn = 1; for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) - //const int sgn = 1 - 2*(m&1); // sgn = (-1)^m - const int sgn = powint(-1,m); // sgn = (-1)^m qn[jj++] = qnm_r[il][-m] * qnfac * sgn; qn[jj++] = -qnm_i[il][-m] * qnfac * sgn; + + sgn = -sgn; // sgn = (-1)^m } for (int m = 0; m < l+1; m++) { qn[jj++] = qnm_r[il][m] * qnfac; From ae3e6e423ad2edd1bb9cdd1d0374929e202ebe46 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 27 Oct 2021 13:51:41 -0600 Subject: [PATCH 009/343] Fix loop level --- src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 2 +- src/compute_orientorder_atom.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 42d18a3df8..fedba43a56 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -565,8 +565,8 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co const double c = d_w3jlist[widx_count++]; wlsum += Q1Q2Q3*c; - sgn = -sgn; // sgn = (-1)^m } + sgn = -sgn; // sgn = (-1)^m1 } d_qnarray(i,jj++) = wlsum/d_qnormfac2(il); nterms++; diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 1bc11ff259..a9162a4485 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -542,8 +542,8 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, const double c = w3jlist[widx_count++]; wlsum += Q1Q2Q3*c; - sgn = -sgn; // sgn = (-1)^m } + sgn = -sgn; // sgn = (-1)^m1 } qn[jj++] = wlsum/qnormfac2[il]; nterms++; From 3d2a97b4a9c15d338935c989062af905dbe5df73 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 1 Nov 2021 14:07:04 -0600 Subject: [PATCH 010/343] Fix bug in Kokkos neighborlist where stencil wasn't updated for occasional list --- src/KOKKOS/npair_kokkos.cpp | 6 +++++- src/KOKKOS/npair_kokkos.h | 2 +- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 42ecedd78a..3cff12901b 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -29,6 +29,8 @@ namespace LAMMPS_NS { template NPairKokkos::NPairKokkos(LAMMPS *lmp) : NPair(lmp) { + last_stencil_old = -1; + // use 1D view for scalars to reduce GPU memory operations d_scalars = typename AT::t_int_1d("neighbor:scalars",2); @@ -112,9 +114,11 @@ void NPairKokkos::copy_stencil_info() NPair::copy_stencil_info(); nstencil = ns->nstencil; - if (ns->last_stencil == update->ntimestep) { + if (ns->last_stencil != last_stencil_old) { // copy stencil to device as it may have changed + last_stencil_old = ns->last_stencil; + int maxstencil = ns->get_maxstencil(); if (maxstencil > (int)k_stencil.extent(0)) diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 339d7e425d..cdac7538d7 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -138,7 +138,7 @@ class NPairKokkos : public NPair { // data from NStencil class - int nstencil; + int nstencil,last_stencil_old; DAT::tdual_int_1d k_stencil; // # of J neighs for each I DAT::tdual_int_1d_3 k_stencilxyz; }; From f05807f38e877c8d66b82f96fe7c5f06f0b64401 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 1 Nov 2021 14:34:50 -0600 Subject: [PATCH 011/343] Revert 647380a --- src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 7 ++----- src/compute_orientorder_atom.cpp | 7 ++----- 2 files changed, 4 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index fedba43a56..edcbd8e731 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -546,8 +546,8 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co for (int il = 0; il < nqlist; il++) { int l = d_qlist[il]; double wlsum = 0.0; - int sgn = 1; for (int m1 = -l; m1 <= 0; m1++) { + const int sgn = 1 - 2*(m1&1); // sgn = (-1)^m1 for (int m2 = 0; m2 <= ((-m1)>>1); m2++) { const int m3 = -(m1 + m2); // Loop enforces -L<=m1<=0<=m2<=m3<=L, and m1+m2+m3=0 @@ -566,7 +566,6 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co wlsum += Q1Q2Q3*c; } - sgn = -sgn; // sgn = (-1)^m1 } d_qnarray(i,jj++) = wlsum/d_qnormfac2(il); nterms++; @@ -600,14 +599,12 @@ void ComputeOrientOrderAtomKokkos::calc_boop2(int ncount, int ii) co } else { const double qnfac = d_qnormfac(il)/d_qnarray(i,il); - int sgn = 1; for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) + const int sgn = 1 - 2*(m&1); // sgn = (-1)^m d_qnarray(i,jj++) = d_qnm(ii,il,-m).re * qnfac * sgn; d_qnarray(i,jj++) = -d_qnm(ii,il,-m).im * qnfac * sgn; - - sgn = -sgn; // sgn = (-1)^m } for (int m = 0; m < l+1; m++) { d_qnarray(i,jj++) = d_qnm(ii,il,m).re * qnfac; diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index a9162a4485..1feb461424 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -524,8 +524,8 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, for (int il = 0; il < nqlist; il++) { int l = qlist[il]; double wlsum = 0.0; - int sgn = 1; for (int m1 = -l; m1 <= 0; m1++) { + const int sgn = 1 - 2*(m1&1); // sgn = (-1)^m1 for (int m2 = 0; m2 <= ((-m1)>>1); m2++) { const int m3 = -(m1 + m2); // Loop enforces -L<=m1<=0<=m2<=m3<=L, and m1+m2+m3=0 @@ -543,7 +543,6 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, wlsum += Q1Q2Q3*c; } - sgn = -sgn; // sgn = (-1)^m1 } qn[jj++] = wlsum/qnormfac2[il]; nterms++; @@ -577,14 +576,12 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, } else { double qnfac = qnormfac[il]/qn[il]; - int sgn = 1; for (int m = -l; m < 0; m++) { // Computed only qnm for m>=0. // qnm[-m] = (-1)^m * conjg(qnm[m]) + const int sgn = 1 - 2*(m&1); // sgn = (-1)^m qn[jj++] = qnm_r[il][-m] * qnfac * sgn; qn[jj++] = -qnm_i[il][-m] * qnfac * sgn; - - sgn = -sgn; // sgn = (-1)^m } for (int m = 0; m < l+1; m++) { qn[jj++] = qnm_r[il][m] * qnfac; From 4f4b18ab7ea4b70fa69fd9011c57044a2f69808b Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:06:42 +0100 Subject: [PATCH 012/343] addig smatb pairs --- src/pair_smatb.cpp | 579 ++++++++++++++++++++++++++++++++++++++ src/pair_smatb.h | 98 +++++++ src/pair_smatb_single.cpp | 540 +++++++++++++++++++++++++++++++++++ src/pair_smatb_single.h | 92 ++++++ 4 files changed, 1309 insertions(+) create mode 100644 src/pair_smatb.cpp create mode 100644 src/pair_smatb.h create mode 100644 src/pair_smatb_single.cpp create mode 100644 src/pair_smatb_single.h diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp new file mode 100644 index 0000000000..5e2fd5839f --- /dev/null +++ b/src/pair_smatb.cpp @@ -0,0 +1,579 @@ +#include +#include +#include +#include +#include "pair_smatb.h" +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +//#define DR_DEBUG +#ifdef DR_DEBUG +#include +#include +#endif //DR_DEBUG + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 + +PairSMATB::PairSMATB(LAMMPS *lmp) + : Pair(lmp), + nmax(0), + on_eb(nullptr), + r0(nullptr), + p(nullptr), + A(nullptr), + q(nullptr), + QSI(nullptr), + cutOffStart(nullptr), + cutOffEnd(nullptr), + cutOffEnd2(nullptr), + a3(nullptr), a4(nullptr), a5(nullptr), + x3(nullptr), x4(nullptr), x5(nullptr) { + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts + + // set comm size needed by this Pair + comm_forward = 1; + comm_reverse = 1; +} + +PairSMATB::~PairSMATB() { + if (copymode) { + return; + } + memory->destroy(on_eb); + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(r0); + memory->destroy(p); + memory->destroy(A); + memory->destroy(q); + memory->destroy(QSI); + memory->destroy(cutOffStart); + memory->destroy(cutOffEnd); + memory->destroy(cutOffEnd2); + memory->destroy(a5); + memory->destroy(a4); + memory->destroy(a5); + memory->destroy(x5); + memory->destroy(x4); + memory->destroy(x3); + } +} + +void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions + //eflag means compute energy + //vflag means compute virial + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,del[3],fpair; + double dijsq,dij; + double espo, aexpp, qsiexpq, eb_i, Fb, Fr; + double polyval, polyval2, polyval3, polyval4, polyval5; + //sets up the flags for energy caclulations + if (eflag || vflag) { + ev_setup(eflag,vflag); + eng_vdwl = 0; + } else { + evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + } + + // grow on_eb array if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + } + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + int newton_pair = force->newton_pair; + + // zero out on_eb + if (newton_pair) { + memset(on_eb, 0, nall * sizeof(on_eb[0])); + } else { + memset(on_eb, 0, nlocal * sizeof(on_eb[0])); + } + + int inum = list->inum; + int *ilist = list->ilist; + int *jlist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; ++jj) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + + if ( dijsq < cutOffEnd2[itype][jtype] ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart[itype][jtype] ) { + qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*(1.0 - dij/r0[itype][jtype])); + } else { + polyval = dij-cutOffEnd[itype][jtype]; + polyval3 = polyval*polyval*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; + qsiexpq = qsiexpq* qsiexpq; + } + on_eb[i]+=qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j]+=qsiexpq; + //} + } + } + } + + //communicate the squared bounding energy between the various bins + + comm->reverse_comm_pair(this); + + //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed + // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + if (i < nlocal){ + eb_i=sqrt(on_eb[i]); + if (eb_i!=0.0) { + on_eb[i]=1.0/eb_i; + } else { + on_eb[i] = 0.0; + } + //if needed the bounding energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] -= eb_i; + } + if (eflag_global) { + eng_vdwl -= eb_i; + } + } + } + } + //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated + comm->forward_comm_pair(this); + + //SECOND LOOP: given on_eb[i] calculates forces and energies + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + if ( dijsq < cutOffEnd2[itype][jtype] ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart[itype][jtype] ) { + espo = 1.0 - dij/r0[itype][jtype]; + aexpp = exp(p[itype][jtype]*espo)*A[itype][jtype]; + Fr = (2.0*aexpp)*(p[itype][jtype]/r0[itype][jtype]); + qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*espo); + Fb = -qsiexpq * q[itype][jtype]/r0[itype][jtype]; + } else { + polyval = dij-cutOffEnd[itype][jtype]; + polyval2 = polyval*polyval; + polyval3 = polyval2*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + aexpp = a5[itype][jtype]*polyval5+a4[itype][jtype]*polyval4+a3[itype][jtype]*polyval3; + Fr = -2.0*(5.0*a5[itype][jtype]*polyval4+4.0*a4[itype][jtype]*polyval3+3.0*a3[itype][jtype]*polyval2); + qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; + Fb = ((5.0*x5[itype][jtype]*polyval4+4.0*x4[itype][jtype]*polyval3+3.0*x3[itype][jtype]*polyval2))*qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { + eatom[j] += aexpp; + } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0*(aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + + f[i][0] += del[0]*fpair; + f[i][1] += del[1]*fpair; + f[i][2] += del[2]*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0]*fpair; + f[j][1] -= del[1]*fpair; + f[j][2] -= del[2]*fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, + 0.0, 0.0,//Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } + } + + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairSMATB::settings(int narg, char **) {//reads the input script line with arguments you define + if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays + ------------------------------------------------------------------------- */ + +void PairSMATB::allocate() { + int n = atom->ntypes; + int natoms=atom->natoms; + + memory->create(setflag, n+1, n+1, "pair_smatb:setflag"); + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { + setflag[i][j] = 0; + } + } + + memory->create(cutsq, n+1, n+1, "pair_smatb:cutsq"); + + + //memory->create is needed to make a false nxn array on a n^2x1 line of data + memory->create(r0, n+1, n+1, "pair_smatb:r0"); + memory->create(p, n+1, n+1, "pair_smatb:p"); + memory->create(A, n+1, n+1, "pair_smatb:A"); + memory->create(q, n+1, n+1, "pair_smatb:q"); + memory->create(QSI, n+1, n+1, "pair_smatb:QSI"); + memory->create(cutOffStart, n+1, n+1, "pair_smatb:cutOffStart"); + memory->create(cutOffEnd, n+1, n+1, "pair_smatb:cutOffEnd"); + memory->create(cutOffEnd2, n+1, n+1, "pair_smatb:cutOffEnd2"); + memory->create(a3, n+1, n+1, "pair_smatb:a1"); + memory->create(a4, n+1, n+1, "pair_smatb:a2"); + memory->create(a5, n+1, n+1, "pair_smatb:a5"); + memory->create(x3, n+1, n+1, "pair_smatb:x1"); + memory->create(x4, n+1, n+1, "pair_smatb:x2"); + memory->create(x5, n+1, n+1, "pair_smatb:x3"); + + allocated = 1; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + ------------------------------------------------------------------------- */ + +void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type pair + if (!allocated) { + allocate(); + } + if (narg != 9) { + error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + } + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + //reading parameters from input + double myr0 = utils::numeric(FLERR,arg[2],false,lmp), + myp = utils::numeric(FLERR,arg[3],false,lmp), + myq = utils::numeric(FLERR,arg[4],false,lmp), + myA = utils::numeric(FLERR,arg[5],false,lmp), + myQSI = utils::numeric(FLERR,arg[6],false,lmp), + mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), + mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + int count = 0; + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + r0[i][j] = myr0; + p[i][j] = myp; + A[i][j] = myA; + q[i][j] = myq; + QSI[i][j] = myQSI; + cutOffStart[i][j] = mycutOffStart; + cutOffEnd[i][j] = mycutOffEnd; + + setflag[i][j] = 1; + + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style + ------------------------------------------------------------------------- */ +/* + void PairSMATB::init_style() {//initialization specific to this pair style + neighbor->request(this,instance_me); + } +*/ + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + ------------------------------------------------------------------------- */ + +double PairSMATB::init_one(int i, int j) {//perform initialization for one i,j type pair + if (setflag[i][j] == 0) { + ///@todo implement smatb mixing rules + cutOffStart[i][j] = MIN(cutOffStart[i][i],cutOffStart[j][j]); + cutOffEnd[i][j] = MAX(cutOffEnd[i][i],cutOffEnd[j][j]); + + error->all(FLERR,"All pair coeffs are not set"); + } + //calculating the polynomial linking to zero + double es = cutOffEnd[i][j] - cutOffStart[i][j]; + double es2 = es*es; + double es3 = es2*es; + + //variables for poly for p and A + double expp = A[i][j] * exp(p[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); + double ap = -1./es3; + double bp = p[i][j]/(r0[i][j]*es2); + double cp = -(p[i][j]*p[i][j])/(es*r0[i][j]*r0[i][j]); + + a5[i][j]= expp * (12.*ap + 6.*bp + cp)/(2.*es2); + a4[i][j]= expp * (15.*ap + 7.*bp + cp)/es; + a3[i][j]= expp * (20.*ap + 8.*bp + cp)/2.; + + //variables for poly for q and qsi + double expq = QSI[i][j]*exp(q[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); + double aq = -1/es3; + double bq = q[i][j]/(es2*r0[i][j]); + double cq = -(q[i][j]*q[i][j])/(es*r0[i][j]*r0[i][j]); + + x5[i][j] = expq * (12.*aq + 6.*bq + cq)/(2.*es2); + x4[i][j] = expq * (15.*aq + 7.*bq + cq)/es; + x3[i][j] = expq * (20.*aq + 8.*bq + cq)/2.; + + cutOffEnd2[i][j] = cutOffEnd[i][j] * cutOffEnd[i][j]; + if ( i!=j ) { + setflag[j][i] = 1; + cutOffEnd2[j][i] = cutOffEnd2[i][j]; + + r0[j][i] = r0[i][j]; + p[j][i] = p[i][j]; + q[j][i] = q[i][j]; + A[j][i] = A[i][j]; + QSI[j][i] = QSI[i][j]; + cutOffStart[j][i] = cutOffStart[i][j]; + cutOffEnd[j][i] = cutOffEnd[i][j]; + + a3[j][i] = a3[i][j]; + a4[j][i] = a4[i][j]; + a5[j][i] = a5[i][j]; + x3[j][i] = x3[i][j]; + x4[j][i] = x4[i][j]; + x5[j][i] = x5[i][j]; + } +#ifdef DR_DEBUG + std::cout << i << " " << j <me; + size_t result; + if (me == 0) { + result = fread(&offset_flag,sizeof(int),1,fp); + result = fread(&mix_flag, sizeof(int),1,fp); + result = fread(&tail_flag, sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); + MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); + MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); +} + +void PairSMATB::write_restart(FILE *fp) { + write_restart_settings(fp); + //"I J r0 p q A QSI CO_start CO_end" + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1,fp); + if (setflag[i][j]) { + fwrite(&r0[i][j], sizeof(double),1,fp); + fwrite(&p[i][j], sizeof(double),1,fp); + fwrite(&q[i][j], sizeof(double),1,fp); + fwrite(&A[i][j], sizeof(double),1,fp); + fwrite(&QSI[i][j], sizeof(double),1,fp); + fwrite(&cutOffStart[i][j],sizeof(double),1,fp); + fwrite(&cutOffEnd[i][j], sizeof(double),1,fp); + } + } + //maybe we need to save also the values of the various polynomials +} + +void PairSMATB::read_restart(FILE *fp) { + read_restart_settings(fp); + allocate(); + size_t result; + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) { + result = fread(&setflag[i][j],sizeof(int),1,fp); + } + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + result = fread(&r0[i][j], sizeof(double),1,fp); + result = fread(&p[i][j], sizeof(double),1,fp); + result = fread(&q[i][j], sizeof(double),1,fp); + result = fread(&A[i][j], sizeof(double),1,fp); + result = fread(&QSI[i][j], sizeof(double),1,fp); + result = fread(&cutOffStart[i][j],sizeof(double),1,fp); + result = fread(&cutOffEnd[i][j], sizeof(double),1,fp); + } + MPI_Bcast(&r0[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&p[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&q[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&A[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&QSI[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffStart[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffEnd[i][j], 1,MPI_DOUBLE,0,world); + } + } +} + +void PairSMATB::write_data(FILE *fp) { + //smatb needs I J r0 p q A QSI CO_start CO_end + for (int i = 1; i <= atom->ntypes; i++) { + fprintf(fp,"%d %g %g %g %g %g %g %g\n", + i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], cutOffStart[i][i], cutOffEnd[i][i]); + } +} + +void PairSMATB::write_data_all(FILE *fp) { + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", + i, j, r0[i][j], p[i][j], q[i][j], A[i][j], QSI[i][j], cutOffStart[i][j], cutOffEnd[i][j]); + } + } +} + diff --git a/src/pair_smatb.h b/src/pair_smatb.h new file mode 100644 index 0000000000..3013a1d40e --- /dev/null +++ b/src/pair_smatb.h @@ -0,0 +1,98 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + This style is written by Daniele Rapetti (iximiel@gmail.com) + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(smatb,PairSMATB) +// clang-format on +#else + +#ifndef LMP_PAIR_SMATB_H +#define LMP_PAIR_SMATB_H + +#include "pair.h" + +namespace LAMMPS_NS { + + + class PairSMATB : public Pair { + public: + PairSMATB(class LAMMPS *); + virtual ~PairSMATB(); + void compute(int, int);//workhorse routine that computes pairwise interactions + /* + void compute_inner(); + void compute_middle(); + void compute_outer(int, int);*/ + void settings(int, char **);//reads the input script line with arguments you define + void coeff(int, char **);//set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int);//perform initialization for one i,j type pair + //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double **r0; // interaction radius, user-given + double **p, **A, **q, **QSI; // parameters user-given + double **cutOffStart, **cutOffEnd;//cut offs, user given + double **cutOffEnd2; //squared cut off end, calculated + double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution + double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution + /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): + + E_i = + \sum_{j,R_{ij}\leq R_c} A e^{-p \lrt{\frac{R_{ij}}{R_{0}}-1}} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\lrt{\frac{R_{ij}}{R_{0}}-1}}}. + + NB::this form does not have the polynomial link to 0 for the cut off + */ + }; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + + E: Illegal ... command + + Self-explanatory. Check the input script syntax and compare to the + documentation for the command. You can use -echo screen as a + command-line option when running LAMMPS to see the offending line. + + E: Incorrect args for pair coefficients + + Self-explanatory. Check the input script or data file. + + E: Cannot open EAM potential file %s + + The specified EAM potential file cannot be opened. Check that the + path and name are correct. + +*/ diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp new file mode 100644 index 0000000000..3430ec1e73 --- /dev/null +++ b/src/pair_smatb_single.cpp @@ -0,0 +1,540 @@ +#include +#include +#include +#include +#include "pair_smatb_single.h" +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +//#define DR_DEBUG +#ifdef DR_DEBUG +#include +#include +#endif //DR_DEBUG + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 + +PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) + : Pair(lmp), + nmax(0), + on_eb(nullptr), + r0(0), + p(0), + A(0), + q(0), + QSI(0), + cutOffStart(0), + cutOffEnd(0), + cutOffEnd2(0), + a3(0), a4(0), a5(0), + x3(0), x4(0), x5(0) { + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts + + // set comm size needed by this Pair + comm_forward = 1; + comm_reverse = 1; +} + +PairSMATBSingle::~PairSMATBSingle() { + if (copymode) { + return; + } + memory->destroy(on_eb); + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + } +} + +void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions + //eflag means compute energy + //vflag means compute virial + int i,j,ii,jj,jnum;//,itype,jtype; + double xtmp,ytmp,ztmp,del[3],fpair; + double dijsq,dij; + double espo, aexpp, qsiexpq, eb_i, Fb, Fr; + double polyval, polyval2, polyval3, polyval4, polyval5; + //sets up the flags for energy caclulations + if (eflag || vflag) { + ev_setup(eflag,vflag); + eng_vdwl = 0; + } else { + evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + } + + // grow on_eb array if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + } + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + int newton_pair = force->newton_pair; + + // zero out on_eb + if (newton_pair) { + memset(on_eb, 0, nall * sizeof(on_eb[0])); + } else { + memset(on_eb, 0, nlocal * sizeof(on_eb[0])); + } + + int inum = list->inum; + int *ilist = list->ilist; + int *jlist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + //itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; ++jj) { + j = jlist[jj]; + j &= NEIGHMASK; + //jtype = type[j]; + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + + if ( dijsq < cutOffEnd2 ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart ) { + qsiexpq = (QSI*QSI) * exp(2.0*q*(1.0 - dij/r0)); + } else { + polyval = dij-cutOffEnd; + polyval3 = polyval*polyval*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; + qsiexpq = qsiexpq* qsiexpq; + } + on_eb[i]+=qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j]+=qsiexpq; + //} + } + } + } + + //communicate the squared bounding energy between the various bins + + comm->reverse_comm_pair(this); + + //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed + // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + if (i < nlocal){ + eb_i=sqrt(on_eb[i]); + if (eb_i!=0.0) { + on_eb[i]=1.0/eb_i; + } else { + on_eb[i] = 0.0; + } + //if needed the bounding energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] -= eb_i; + } + if (eflag_global) { + eng_vdwl -= eb_i; + } + } + } + } + //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated + comm->forward_comm_pair(this); + + //SECOND LOOP: given on_eb[i] calculates forces and energies + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + //itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + //jtype = type[j]; + + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + if ( dijsq < cutOffEnd2 ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart ) { + espo = 1.0 - dij/r0; + aexpp = exp(p*espo)*A; + Fr = (2.0*aexpp)*(p/r0); + qsiexpq = (QSI*QSI) * exp(2.0*q*espo); + Fb = -qsiexpq * q/r0; + } else { + polyval = dij-cutOffEnd; + polyval2 = polyval*polyval; + polyval3 = polyval2*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + aexpp = a5*polyval5+a4*polyval4+a3*polyval3; + Fr = -2.0*(5.0*a5*polyval4+4.0*a4*polyval3+3.0*a3*polyval2); + qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; + Fb = ((5.0*x5*polyval4+4.0*x4*polyval3+3.0*x3*polyval2))*qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { + eatom[j] += aexpp; + } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0*(aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + + f[i][0] += del[0]*fpair; + f[i][1] += del[1]*fpair; + f[i][2] += del[2]*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0]*fpair; + f[j][1] -= del[1]*fpair; + f[j][2] -= del[2]*fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, + 0.0, 0.0,//Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } + } + + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairSMATBSingle::settings(int narg, char **) {//reads the input script line with arguments you define + if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays + ------------------------------------------------------------------------- */ + +void PairSMATBSingle::allocate() { + int n = atom->ntypes; + int natoms=atom->natoms; + + memory->create(setflag, n+1, n+1, "pair_smatb:setflag"); + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { + setflag[i][j] = 0; + } + } + + memory->create(cutsq, n+1, n+1, "pair_smatb:cutsq"); + + allocated = 1; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + ------------------------------------------------------------------------- */ + +void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i,j type pair + if (!allocated) { + allocate(); + } + if (narg != 9) { + error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + } + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + //reading parameters from input + double myr0 = utils::numeric(FLERR,arg[2],false,lmp), + myp = utils::numeric(FLERR,arg[3],false,lmp), + myq = utils::numeric(FLERR,arg[4],false,lmp), + myA = utils::numeric(FLERR,arg[5],false,lmp), + myQSI = utils::numeric(FLERR,arg[6],false,lmp), + mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), + mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + int count = 0; + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + r0 = myr0; + p = myp; + A = myA; + q = myq; + QSI = myQSI; + cutOffStart = mycutOffStart; + cutOffEnd = mycutOffEnd; + setflag[i][j] = 1; + + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style + ------------------------------------------------------------------------- */ +/* + void PairSMATBSingle::init_style() {//initialization specific to this pair style + neighbor->request(this,instance_me); + } +*/ + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + ------------------------------------------------------------------------- */ + +double PairSMATBSingle::init_one(int i, int j) {//perform initialization for one i,j type pair + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + //calculating the polynomial linking to zero + double es = cutOffEnd - cutOffStart; + double es2 = es*es; + double es3 = es2*es; + + //variables for poly for p and A + double expp = A * exp(p*(1.-cutOffStart/r0)); + double ap = -1./es3; + double bp = p/(r0*es2); + double cp = -(p*p)/(es*r0*r0); + + a5= expp * (12.*ap + 6.*bp + cp)/(2.*es2); + a4= expp * (15.*ap + 7.*bp + cp)/es; + a3= expp * (20.*ap + 8.*bp + cp)/2.; + + //variables for poly for q and qsi + double expq = QSI*exp(q*(1.-cutOffStart/r0)); + double aq = -1/es3; + double bq = q/(es2*r0); + double cq = -(q*q)/(es*r0*r0); + + x5 = expq * (12.*aq + 6.*bq + cq)/(2.*es2); + x4 = expq * (15.*aq + 7.*bq + cq)/es; + x3 = expq * (20.*aq + 8.*bq + cq)/2.; + + cutOffEnd2 = cutOffEnd * cutOffEnd; + if ( i!=j ) { + setflag[j][i] = 1; + cutOffEnd2 = cutOffEnd2; + + r0 = r0; + p = p; + q = q; + A = A; + QSI = QSI; + cutOffStart = cutOffStart; + cutOffEnd = cutOffEnd; + + a3 = a3; + a4 = a4; + a5 = a5; + x3 = x3; + x4 = x4; + x5 = x5; + } +#ifdef DR_DEBUG + std::cout << i << " " << j <me; + size_t result; + if (me == 0) { + result = fread(&offset_flag,sizeof(int),1,fp); + result = fread(&mix_flag, sizeof(int),1,fp); + result = fread(&tail_flag, sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); + MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); + MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); +} + +void PairSMATBSingle::write_restart(FILE *fp) { + write_restart_settings(fp); + //"I J r0 p q A QSI CO_start CO_end" + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1,fp); + if (setflag[i][j]) { + fwrite(&r0, sizeof(double),1,fp); + fwrite(&p, sizeof(double),1,fp); + fwrite(&q, sizeof(double),1,fp); + fwrite(&A, sizeof(double),1,fp); + fwrite(&QSI, sizeof(double),1,fp); + fwrite(&cutOffStart,sizeof(double),1,fp); + fwrite(&cutOffEnd, sizeof(double),1,fp); + } + } + //maybe we need to save also the values of the various polynomials +} + +void PairSMATBSingle::read_restart(FILE *fp) { + read_restart_settings(fp); + allocate(); + size_t result; + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) { + result = fread(&setflag[i][j],sizeof(int),1,fp); + } + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + result = fread(&r0, sizeof(double),1,fp); + result = fread(&p, sizeof(double),1,fp); + result = fread(&q, sizeof(double),1,fp); + result = fread(&A, sizeof(double),1,fp); + result = fread(&QSI, sizeof(double),1,fp); + result = fread(&cutOffStart,sizeof(double),1,fp); + result = fread(&cutOffEnd, sizeof(double),1,fp); + } + MPI_Bcast(&r0, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&p, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&q, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&A, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&QSI, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffStart,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffEnd, 1,MPI_DOUBLE,0,world); + } + } +} + +void PairSMATBSingle::write_data(FILE *fp) { + //smatb needs I J r0 p q A QSI CO_start CO_end + for (int i = 1; i <= atom->ntypes; i++) { + fprintf(fp,"%d %g %g %g %g %g %g %g\n", + i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + } +} + +void PairSMATBSingle::write_data_all(FILE *fp) { + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", + i, j, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + } + } +} + diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h new file mode 100644 index 0000000000..774578f395 --- /dev/null +++ b/src/pair_smatb_single.h @@ -0,0 +1,92 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + This style is written by Daniele Rapetti (iximiel@gmail.com) + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(smatb/single,PairSMATBSingle) +// clang-format on +#else + +#ifndef LMP_PAIR_SMATBSINGLE_H +#define LMP_PAIR_SMATBSINGLE_H + +#include "pair.h" + +namespace LAMMPS_NS { + + + class PairSMATBSingle : public Pair { + public: + // public variables so USER-ATC package can access them + + PairSMATBSingle(class LAMMPS *); + virtual ~PairSMATBSingle(); + void compute(int, int);//workhorse routine that computes pairwise interactions + /* + void compute_inner(); + void compute_middle(); + void compute_outer(int, int);*/ + void settings(int, char **);//reads the input script line with arguments you define + void coeff(int, char **);//set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int);//perform initialization for one i,j type pair + //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int , int , double *); + virtual void unpack_reverse_comm(int , int *, double *); + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double r0; // interaction radius, user-given + double p, A, q, QSI; // parameters user-given + double cutOffStart, cutOffEnd;//cut offs, user given + double cutOffEnd2; //squared cut off end, calculated + double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution + double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution + }; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + + E: Illegal ... command + + Self-explanatory. Check the input script syntax and compare to the + documentation for the command. You can use -echo screen as a + command-line option when running LAMMPS to see the offending line. + + E: Incorrect args for pair coefficients + + Self-explanatory. Check the input script or data file. + + E: Cannot open EAM potential file %s + + The specified EAM potential file cannot be opened. Check that the + path and name are correct. + +*/ From 1c0e6578b6663b21743dcac0c4982995ea5418b4 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:12:26 +0100 Subject: [PATCH 013/343] changed some comments --- src/pair_smatb.cpp | 537 +++++++++++++++++++------------------- src/pair_smatb.h | 80 +++--- src/pair_smatb_single.cpp | 493 +++++++++++++++++----------------- src/pair_smatb_single.h | 82 +++--- 4 files changed, 578 insertions(+), 614 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index 5e2fd5839f..32e4e91a8d 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -1,58 +1,58 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ +#include "pair_smatb.h" +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" #include #include #include #include -#include "pair_smatb.h" -#include "atom.h" -#include "force.h" -#include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" - -//#define DR_DEBUG -#ifdef DR_DEBUG -#include -#include -#endif //DR_DEBUG using namespace LAMMPS_NS; #define MAXLINE 1024 -PairSMATB::PairSMATB(LAMMPS *lmp) - : Pair(lmp), - nmax(0), - on_eb(nullptr), - r0(nullptr), - p(nullptr), - A(nullptr), - q(nullptr), - QSI(nullptr), - cutOffStart(nullptr), - cutOffEnd(nullptr), - cutOffEnd2(nullptr), - a3(nullptr), a4(nullptr), a5(nullptr), - x3(nullptr), x4(nullptr), x5(nullptr) { - single_enable = 0; // 1 if single() routine exists - restartinfo = 1; // 1 if pair style writes restart info - respa_enable = 0; // 1 if inner/middle/outer rRESPA routines - one_coeff = 0; // 1 if allows only one coeff * * call - manybody_flag = 1; // 1 if a manybody potential - no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() - writedata = 1; // 1 if writes coeffs to data file - ghostneigh = 0; // 1 if pair style needs neighbors of ghosts +PairSMATB::PairSMATB(LAMMPS *lmp) : + Pair(lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), + QSI(nullptr), cutOffStart(nullptr), cutOffEnd(nullptr), cutOffEnd2(nullptr), a3(nullptr), + a4(nullptr), a5(nullptr), x3(nullptr), x4(nullptr), x5(nullptr) +{ + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts // set comm size needed by this Pair comm_forward = 1; comm_reverse = 1; } -PairSMATB::~PairSMATB() { - if (copymode) { - return; - } +PairSMATB::~PairSMATB() +{ + if (copymode) { return; } memory->destroy(on_eb); if (allocated) { memory->destroy(setflag); @@ -75,17 +75,18 @@ PairSMATB::~PairSMATB() { } } -void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions +void PairSMATB::compute(int eflag, int vflag) +{ //workhorse routine that computes pairwise interactions //eflag means compute energy //vflag means compute virial - int i,j,ii,jj,jnum,itype,jtype; - double xtmp,ytmp,ztmp,del[3],fpair; - double dijsq,dij; + int i, j, ii, jj, jnum, itype, jtype; + double xtmp, ytmp, ztmp, del[3], fpair; + double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; //sets up the flags for energy caclulations if (eflag || vflag) { - ev_setup(eflag,vflag); + ev_setup(eflag, vflag); eng_vdwl = 0; } else { evflag = vflag_fdotr = eflag_global = eflag_atom = 0; @@ -96,14 +97,14 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes if (atom->nmax > nmax) { nmax = atom->nmax; - memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + memory->grow(on_eb, nmax, "pair_smatb:on_eb"); } double **x = atom->x; double **f = atom->f; - int *type = atom->type; + int *type = atom->type; int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; + int nall = nlocal + atom->nghost; int newton_pair = force->newton_pair; @@ -122,39 +123,41 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; for (jj = 0; jj < jnum; ++jj) { - j = jlist[jj]; + j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; - if ( dijsq < cutOffEnd2[itype][jtype] ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart[itype][jtype] ) { - qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*(1.0 - dij/r0[itype][jtype])); - } else { - polyval = dij-cutOffEnd[itype][jtype]; - polyval3 = polyval*polyval*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; - qsiexpq = qsiexpq* qsiexpq; - } - on_eb[i]+=qsiexpq; - //if (newton_pair || j < nlocal) { - on_eb[j]+=qsiexpq; - //} + if (dijsq < cutOffEnd2[itype][jtype]) { + dij = sqrt(dijsq); + if (dij < cutOffStart[itype][jtype]) { + qsiexpq = (QSI[itype][jtype] * QSI[itype][jtype]) * + exp(2.0 * q[itype][jtype] * (1.0 - dij / r0[itype][jtype])); + } else { + polyval = dij - cutOffEnd[itype][jtype]; + polyval3 = polyval * polyval * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + qsiexpq = x5[itype][jtype] * polyval5 + x4[itype][jtype] * polyval4 + + x3[itype][jtype] * polyval3; + qsiexpq = qsiexpq * qsiexpq; + } + on_eb[i] += qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j] += qsiexpq; + //} } } } @@ -167,22 +170,18 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - if (i < nlocal){ - eb_i=sqrt(on_eb[i]); - if (eb_i!=0.0) { - on_eb[i]=1.0/eb_i; + i = ilist[ii]; + if (i < nlocal) { + eb_i = sqrt(on_eb[i]); + if (eb_i != 0.0) { + on_eb[i] = 1.0 / eb_i; } else { on_eb[i] = 0.0; } //if needed the bounding energy is accumulated: if (eflag_either) { - if (eflag_atom) { - eatom[i] -= eb_i; - } - if (eflag_global) { - eng_vdwl -= eb_i; - } + if (eflag_atom) { eatom[i] -= eb_i; } + if (eflag_global) { eng_vdwl -= eb_i; } } } } @@ -207,60 +206,63 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; - if ( dijsq < cutOffEnd2[itype][jtype] ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart[itype][jtype] ) { - espo = 1.0 - dij/r0[itype][jtype]; - aexpp = exp(p[itype][jtype]*espo)*A[itype][jtype]; - Fr = (2.0*aexpp)*(p[itype][jtype]/r0[itype][jtype]); - qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*espo); - Fb = -qsiexpq * q[itype][jtype]/r0[itype][jtype]; - } else { - polyval = dij-cutOffEnd[itype][jtype]; - polyval2 = polyval*polyval; - polyval3 = polyval2*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - aexpp = a5[itype][jtype]*polyval5+a4[itype][jtype]*polyval4+a3[itype][jtype]*polyval3; - Fr = -2.0*(5.0*a5[itype][jtype]*polyval4+4.0*a4[itype][jtype]*polyval3+3.0*a3[itype][jtype]*polyval2); - qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; - Fb = ((5.0*x5[itype][jtype]*polyval4+4.0*x4[itype][jtype]*polyval3+3.0*x3[itype][jtype]*polyval2))*qsiexpq; - } - //if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { - eatom[j] += aexpp; - } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0*(aexpp); - } else { - eng_vdwl += aexpp; - } - } - } - //calculates the module of the pair energy between i and j - fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; + if (dijsq < cutOffEnd2[itype][jtype]) { + dij = sqrt(dijsq); + if (dij < cutOffStart[itype][jtype]) { + espo = 1.0 - dij / r0[itype][jtype]; + aexpp = exp(p[itype][jtype] * espo) * A[itype][jtype]; + Fr = (2.0 * aexpp) * (p[itype][jtype] / r0[itype][jtype]); + qsiexpq = (QSI[itype][jtype] * QSI[itype][jtype]) * exp(2.0 * q[itype][jtype] * espo); + Fb = -qsiexpq * q[itype][jtype] / r0[itype][jtype]; + } else { + polyval = dij - cutOffEnd[itype][jtype]; + polyval2 = polyval * polyval; + polyval3 = polyval2 * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + aexpp = a5[itype][jtype] * polyval5 + a4[itype][jtype] * polyval4 + + a3[itype][jtype] * polyval3; + Fr = -2.0 * + (5.0 * a5[itype][jtype] * polyval4 + 4.0 * a4[itype][jtype] * polyval3 + + 3.0 * a3[itype][jtype] * polyval2); + qsiexpq = x5[itype][jtype] * polyval5 + x4[itype][jtype] * polyval4 + + x3[itype][jtype] * polyval3; + Fb = ((5.0 * x5[itype][jtype] * polyval4 + 4.0 * x4[itype][jtype] * polyval3 + + 3.0 * x3[itype][jtype] * polyval2)) * + qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { eatom[j] += aexpp; } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0 * (aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; - f[i][0] += del[0]*fpair; - f[i][1] += del[1]*fpair; - f[i][2] += del[2]*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= del[0]*fpair; - f[j][1] -= del[1]*fpair; - f[j][2] -= del[2]*fpair; - } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, - 0.0, 0.0,//Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); - } + f[i][0] += del[0] * fpair; + f[i][1] += del[1] * fpair; + f[i][2] += del[2] * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0] * fpair; + f[j][1] -= del[1] * fpair; + f[j][2] -= del[2] * fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, 0.0, + 0.0, //Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } } - } } if (vflag_fdotr) virial_fdotr_compute(); @@ -270,43 +272,42 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes global settings ------------------------------------------------------------------------- */ -void PairSMATB::settings(int narg, char **) {//reads the input script line with arguments you define - if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +void PairSMATB::settings(int narg, char **) +{ //reads the input script line with arguments you define + if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ -void PairSMATB::allocate() { +void PairSMATB::allocate() +{ int n = atom->ntypes; - int natoms=atom->natoms; + int natoms = atom->natoms; - memory->create(setflag, n+1, n+1, "pair_smatb:setflag"); + memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag"); for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { - setflag[i][j] = 0; - } + for (int j = i; j <= n; j++) { setflag[i][j] = 0; } } - memory->create(cutsq, n+1, n+1, "pair_smatb:cutsq"); - + memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq"); //memory->create is needed to make a false nxn array on a n^2x1 line of data - memory->create(r0, n+1, n+1, "pair_smatb:r0"); - memory->create(p, n+1, n+1, "pair_smatb:p"); - memory->create(A, n+1, n+1, "pair_smatb:A"); - memory->create(q, n+1, n+1, "pair_smatb:q"); - memory->create(QSI, n+1, n+1, "pair_smatb:QSI"); - memory->create(cutOffStart, n+1, n+1, "pair_smatb:cutOffStart"); - memory->create(cutOffEnd, n+1, n+1, "pair_smatb:cutOffEnd"); - memory->create(cutOffEnd2, n+1, n+1, "pair_smatb:cutOffEnd2"); - memory->create(a3, n+1, n+1, "pair_smatb:a1"); - memory->create(a4, n+1, n+1, "pair_smatb:a2"); - memory->create(a5, n+1, n+1, "pair_smatb:a5"); - memory->create(x3, n+1, n+1, "pair_smatb:x1"); - memory->create(x4, n+1, n+1, "pair_smatb:x2"); - memory->create(x5, n+1, n+1, "pair_smatb:x3"); + memory->create(r0, n + 1, n + 1, "pair_smatb:r0"); + memory->create(p, n + 1, n + 1, "pair_smatb:p"); + memory->create(A, n + 1, n + 1, "pair_smatb:A"); + memory->create(q, n + 1, n + 1, "pair_smatb:q"); + memory->create(QSI, n + 1, n + 1, "pair_smatb:QSI"); + memory->create(cutOffStart, n + 1, n + 1, "pair_smatb:cutOffStart"); + memory->create(cutOffEnd, n + 1, n + 1, "pair_smatb:cutOffEnd"); + memory->create(cutOffEnd2, n + 1, n + 1, "pair_smatb:cutOffEnd2"); + memory->create(a3, n + 1, n + 1, "pair_smatb:a1"); + memory->create(a4, n + 1, n + 1, "pair_smatb:a2"); + memory->create(a5, n + 1, n + 1, "pair_smatb:a5"); + memory->create(x3, n + 1, n + 1, "pair_smatb:x1"); + memory->create(x4, n + 1, n + 1, "pair_smatb:x2"); + memory->create(x5, n + 1, n + 1, "pair_smatb:x3"); allocated = 1; } @@ -315,28 +316,29 @@ void PairSMATB::allocate() { set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type pair - if (!allocated) { - allocate(); - } +void PairSMATB::coeff(int narg, char **arg) +{ //set coefficients for one i,j type pair + if (!allocated) { allocate(); } if (narg != 9) { - error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + error->all( + FLERR, + "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); } - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); //reading parameters from input - double myr0 = utils::numeric(FLERR,arg[2],false,lmp), - myp = utils::numeric(FLERR,arg[3],false,lmp), - myq = utils::numeric(FLERR,arg[4],false,lmp), - myA = utils::numeric(FLERR,arg[5],false,lmp), - myQSI = utils::numeric(FLERR,arg[6],false,lmp), - mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), - mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + double myr0 = utils::numeric(FLERR, arg[2], false, lmp), + myp = utils::numeric(FLERR, arg[3], false, lmp), + myq = utils::numeric(FLERR, arg[4], false, lmp), + myA = utils::numeric(FLERR, arg[5], false, lmp), + myQSI = utils::numeric(FLERR, arg[6], false, lmp), + mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), + mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { r0[i][j] = myr0; p[i][j] = myp; A[i][j] = myA; @@ -351,8 +353,7 @@ void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); - + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -368,41 +369,42 @@ void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairSMATB::init_one(int i, int j) {//perform initialization for one i,j type pair +double PairSMATB::init_one(int i, int j) +{ //perform initialization for one i,j type pair if (setflag[i][j] == 0) { ///@todo implement smatb mixing rules - cutOffStart[i][j] = MIN(cutOffStart[i][i],cutOffStart[j][j]); - cutOffEnd[i][j] = MAX(cutOffEnd[i][i],cutOffEnd[j][j]); + cutOffStart[i][j] = MIN(cutOffStart[i][i], cutOffStart[j][j]); + cutOffEnd[i][j] = MAX(cutOffEnd[i][i], cutOffEnd[j][j]); - error->all(FLERR,"All pair coeffs are not set"); + error->all(FLERR, "All pair coeffs are not set"); } //calculating the polynomial linking to zero double es = cutOffEnd[i][j] - cutOffStart[i][j]; - double es2 = es*es; - double es3 = es2*es; + double es2 = es * es; + double es3 = es2 * es; //variables for poly for p and A - double expp = A[i][j] * exp(p[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); - double ap = -1./es3; - double bp = p[i][j]/(r0[i][j]*es2); - double cp = -(p[i][j]*p[i][j])/(es*r0[i][j]*r0[i][j]); + double expp = A[i][j] * exp(p[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); + double ap = -1. / es3; + double bp = p[i][j] / (r0[i][j] * es2); + double cp = -(p[i][j] * p[i][j]) / (es * r0[i][j] * r0[i][j]); - a5[i][j]= expp * (12.*ap + 6.*bp + cp)/(2.*es2); - a4[i][j]= expp * (15.*ap + 7.*bp + cp)/es; - a3[i][j]= expp * (20.*ap + 8.*bp + cp)/2.; + a5[i][j] = expp * (12. * ap + 6. * bp + cp) / (2. * es2); + a4[i][j] = expp * (15. * ap + 7. * bp + cp) / es; + a3[i][j] = expp * (20. * ap + 8. * bp + cp) / 2.; //variables for poly for q and qsi - double expq = QSI[i][j]*exp(q[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); - double aq = -1/es3; - double bq = q[i][j]/(es2*r0[i][j]); - double cq = -(q[i][j]*q[i][j])/(es*r0[i][j]*r0[i][j]); + double expq = QSI[i][j] * exp(q[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); + double aq = -1 / es3; + double bq = q[i][j] / (es2 * r0[i][j]); + double cq = -(q[i][j] * q[i][j]) / (es * r0[i][j] * r0[i][j]); + + x5[i][j] = expq * (12. * aq + 6. * bq + cq) / (2. * es2); + x4[i][j] = expq * (15. * aq + 7. * bq + cq) / es; + x3[i][j] = expq * (20. * aq + 8. * bq + cq) / 2.; - x5[i][j] = expq * (12.*aq + 6.*bq + cq)/(2.*es2); - x4[i][j] = expq * (15.*aq + 7.*bq + cq)/es; - x3[i][j] = expq * (20.*aq + 8.*bq + cq)/2.; - cutOffEnd2[i][j] = cutOffEnd[i][j] * cutOffEnd[i][j]; - if ( i!=j ) { + if (i != j) { setflag[j][i] = 1; cutOffEnd2[j][i] = cutOffEnd2[i][j]; @@ -421,26 +423,15 @@ double PairSMATB::init_one(int i, int j) {//perform initialization for one i,j t x4[j][i] = x4[i][j]; x5[j][i] = x5[i][j]; } -#ifdef DR_DEBUG - std::cout << i << " " << j <me; size_t result; if (me == 0) { - result = fread(&offset_flag,sizeof(int),1,fp); - result = fread(&mix_flag, sizeof(int),1,fp); - result = fread(&tail_flag, sizeof(int),1,fp); + result = fread(&offset_flag, sizeof(int), 1, fp); + result = fread(&mix_flag, sizeof(int), 1, fp); + result = fread(&tail_flag, sizeof(int), 1, fp); } - MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); - MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); - MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } -void PairSMATB::write_restart(FILE *fp) { +void PairSMATB::write_restart(FILE *fp) +{ write_restart_settings(fp); //"I J r0 p q A QSI CO_start CO_end" - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j], sizeof(int), 1,fp); + fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { - fwrite(&r0[i][j], sizeof(double),1,fp); - fwrite(&p[i][j], sizeof(double),1,fp); - fwrite(&q[i][j], sizeof(double),1,fp); - fwrite(&A[i][j], sizeof(double),1,fp); - fwrite(&QSI[i][j], sizeof(double),1,fp); - fwrite(&cutOffStart[i][j],sizeof(double),1,fp); - fwrite(&cutOffEnd[i][j], sizeof(double),1,fp); + fwrite(&r0[i][j], sizeof(double), 1, fp); + fwrite(&p[i][j], sizeof(double), 1, fp); + fwrite(&q[i][j], sizeof(double), 1, fp); + fwrite(&A[i][j], sizeof(double), 1, fp); + fwrite(&QSI[i][j], sizeof(double), 1, fp); + fwrite(&cutOffStart[i][j], sizeof(double), 1, fp); + fwrite(&cutOffEnd[i][j], sizeof(double), 1, fp); } } //maybe we need to save also the values of the various polynomials } -void PairSMATB::read_restart(FILE *fp) { +void PairSMATB::read_restart(FILE *fp) +{ read_restart_settings(fp); allocate(); size_t result; - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) { - result = fread(&setflag[i][j],sizeof(int),1,fp); - } - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); } + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0[i][j], sizeof(double),1,fp); - result = fread(&p[i][j], sizeof(double),1,fp); - result = fread(&q[i][j], sizeof(double),1,fp); - result = fread(&A[i][j], sizeof(double),1,fp); - result = fread(&QSI[i][j], sizeof(double),1,fp); - result = fread(&cutOffStart[i][j],sizeof(double),1,fp); - result = fread(&cutOffEnd[i][j], sizeof(double),1,fp); + result = fread(&r0[i][j], sizeof(double), 1, fp); + result = fread(&p[i][j], sizeof(double), 1, fp); + result = fread(&q[i][j], sizeof(double), 1, fp); + result = fread(&A[i][j], sizeof(double), 1, fp); + result = fread(&QSI[i][j], sizeof(double), 1, fp); + result = fread(&cutOffStart[i][j], sizeof(double), 1, fp); + result = fread(&cutOffEnd[i][j], sizeof(double), 1, fp); } - MPI_Bcast(&r0[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&p[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&q[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&A[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&QSI[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffStart[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffEnd[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&p[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&q[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&A[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&QSI[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffStart[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffEnd[i][j], 1, MPI_DOUBLE, 0, world); } } } -void PairSMATB::write_data(FILE *fp) { +void PairSMATB::write_data(FILE *fp) +{ //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { - fprintf(fp,"%d %g %g %g %g %g %g %g\n", - i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], cutOffStart[i][i], cutOffEnd[i][i]); + fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], + cutOffStart[i][i], cutOffEnd[i][i]); } } -void PairSMATB::write_data_all(FILE *fp) { +void PairSMATB::write_data_all(FILE *fp) +{ for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { - fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", - i, j, r0[i][j], p[i][j], q[i][j], A[i][j], QSI[i][j], cutOffStart[i][j], cutOffEnd[i][j]); + fprintf(fp, "%d %d %g %g %g %g %g %g %g\n", i, j, r0[i][j], p[i][j], q[i][j], A[i][j], + QSI[i][j], cutOffStart[i][j], cutOffEnd[i][j]); } } } - diff --git a/src/pair_smatb.h b/src/pair_smatb.h index 3013a1d40e..8a5fdea91f 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -26,44 +26,45 @@ PairStyle(smatb,PairSMATB) namespace LAMMPS_NS { - - class PairSMATB : public Pair { - public: - PairSMATB(class LAMMPS *); - virtual ~PairSMATB(); - void compute(int, int);//workhorse routine that computes pairwise interactions - /* +class PairSMATB : public Pair { + public: + PairSMATB(class LAMMPS *); + virtual ~PairSMATB(); + void compute(int, int); //workhorse routine that computes pairwise interactions + /* void compute_inner(); void compute_middle(); - void compute_outer(int, int);*/ - void settings(int, char **);//reads the input script line with arguments you define - void coeff(int, char **);//set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int);//perform initialization for one i,j type pair - //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + void compute_outer(int, int); + */ + void settings(int, char **); //reads the input script line with arguments you define + void coeff(int, char **); //set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int); //perform initialization for one i,j type pair + //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); - protected: - virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double **r0; // interaction radius, user-given - double **p, **A, **q, **QSI; // parameters user-given - double **cutOffStart, **cutOffEnd;//cut offs, user given - double **cutOffEnd2; //squared cut off end, calculated - double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution - double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution - /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double **r0; // interaction radius, user-given + double **p, **A, **q, **QSI; // parameters user-given + double **cutOffStart, **cutOffEnd; //cut offs, user given + double **cutOffEnd2; //squared cut off end, calculated + double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution + double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution + /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): E_i = \sum_{j,R_{ij}\leq R_c} A e^{-p \lrt{\frac{R_{ij}}{R_{0}}-1}} @@ -71,14 +72,14 @@ namespace LAMMPS_NS { NB::this form does not have the polynomial link to 0 for the cut off */ - }; +}; -} +} // namespace LAMMPS_NS #endif #endif -/* ERROR/WARNING messages: + /* ERROR/WARNING messages: E: Illegal ... command @@ -90,9 +91,4 @@ namespace LAMMPS_NS { Self-explanatory. Check the input script or data file. - E: Cannot open EAM potential file %s - - The specified EAM potential file cannot be opened. Check that the - path and name are correct. - */ diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index 3430ec1e73..f5b0e340bc 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -1,58 +1,57 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ +#include "pair_smatb_single.h" +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" #include #include #include #include -#include "pair_smatb_single.h" -#include "atom.h" -#include "force.h" -#include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" - -//#define DR_DEBUG -#ifdef DR_DEBUG -#include -#include -#endif //DR_DEBUG using namespace LAMMPS_NS; #define MAXLINE 1024 -PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) - : Pair(lmp), - nmax(0), - on_eb(nullptr), - r0(0), - p(0), - A(0), - q(0), - QSI(0), - cutOffStart(0), - cutOffEnd(0), - cutOffEnd2(0), - a3(0), a4(0), a5(0), - x3(0), x4(0), x5(0) { - single_enable = 0; // 1 if single() routine exists - restartinfo = 1; // 1 if pair style writes restart info - respa_enable = 0; // 1 if inner/middle/outer rRESPA routines - one_coeff = 0; // 1 if allows only one coeff * * call - manybody_flag = 1; // 1 if a manybody potential - no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() - writedata = 1; // 1 if writes coeffs to data file - ghostneigh = 0; // 1 if pair style needs neighbors of ghosts +PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : + Pair(lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), + cutOffEnd(0), cutOffEnd2(0), a3(0), a4(0), a5(0), x3(0), x4(0), x5(0) +{ + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts // set comm size needed by this Pair comm_forward = 1; comm_reverse = 1; } -PairSMATBSingle::~PairSMATBSingle() { - if (copymode) { - return; - } +PairSMATBSingle::~PairSMATBSingle() +{ + if (copymode) { return; } memory->destroy(on_eb); if (allocated) { memory->destroy(setflag); @@ -60,17 +59,18 @@ PairSMATBSingle::~PairSMATBSingle() { } } -void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions +void PairSMATBSingle::compute(int eflag, int vflag) +{ //workhorse routine that computes pairwise interactions //eflag means compute energy //vflag means compute virial - int i,j,ii,jj,jnum;//,itype,jtype; - double xtmp,ytmp,ztmp,del[3],fpair; - double dijsq,dij; + int i, j, ii, jj, jnum; //,itype,jtype; + double xtmp, ytmp, ztmp, del[3], fpair; + double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; //sets up the flags for energy caclulations if (eflag || vflag) { - ev_setup(eflag,vflag); + ev_setup(eflag, vflag); eng_vdwl = 0; } else { evflag = vflag_fdotr = eflag_global = eflag_atom = 0; @@ -81,14 +81,14 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co if (atom->nmax > nmax) { nmax = atom->nmax; - memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + memory->grow(on_eb, nmax, "pair_smatb:on_eb"); } double **x = atom->x; double **f = atom->f; - int *type = atom->type; + int *type = atom->type; int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; + int nall = nlocal + atom->nghost; int newton_pair = force->newton_pair; @@ -107,39 +107,39 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; //itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; for (jj = 0; jj < jnum; ++jj) { - j = jlist[jj]; + j = jlist[jj]; j &= NEIGHMASK; //jtype = type[j]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; - if ( dijsq < cutOffEnd2 ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart ) { - qsiexpq = (QSI*QSI) * exp(2.0*q*(1.0 - dij/r0)); - } else { - polyval = dij-cutOffEnd; - polyval3 = polyval*polyval*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; - qsiexpq = qsiexpq* qsiexpq; - } - on_eb[i]+=qsiexpq; - //if (newton_pair || j < nlocal) { - on_eb[j]+=qsiexpq; - //} + if (dijsq < cutOffEnd2) { + dij = sqrt(dijsq); + if (dij < cutOffStart) { + qsiexpq = (QSI * QSI) * exp(2.0 * q * (1.0 - dij / r0)); + } else { + polyval = dij - cutOffEnd; + polyval3 = polyval * polyval * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; + qsiexpq = qsiexpq * qsiexpq; + } + on_eb[i] += qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j] += qsiexpq; + //} } } } @@ -152,22 +152,18 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - if (i < nlocal){ - eb_i=sqrt(on_eb[i]); - if (eb_i!=0.0) { - on_eb[i]=1.0/eb_i; + i = ilist[ii]; + if (i < nlocal) { + eb_i = sqrt(on_eb[i]); + if (eb_i != 0.0) { + on_eb[i] = 1.0 / eb_i; } else { on_eb[i] = 0.0; } //if needed the bounding energy is accumulated: if (eflag_either) { - if (eflag_atom) { - eatom[i] -= eb_i; - } - if (eflag_global) { - eng_vdwl -= eb_i; - } + if (eflag_atom) { eatom[i] -= eb_i; } + if (eflag_global) { eng_vdwl -= eb_i; } } } } @@ -192,60 +188,57 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; - if ( dijsq < cutOffEnd2 ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart ) { - espo = 1.0 - dij/r0; - aexpp = exp(p*espo)*A; - Fr = (2.0*aexpp)*(p/r0); - qsiexpq = (QSI*QSI) * exp(2.0*q*espo); - Fb = -qsiexpq * q/r0; - } else { - polyval = dij-cutOffEnd; - polyval2 = polyval*polyval; - polyval3 = polyval2*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - aexpp = a5*polyval5+a4*polyval4+a3*polyval3; - Fr = -2.0*(5.0*a5*polyval4+4.0*a4*polyval3+3.0*a3*polyval2); - qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; - Fb = ((5.0*x5*polyval4+4.0*x4*polyval3+3.0*x3*polyval2))*qsiexpq; - } - //if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { - eatom[j] += aexpp; - } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0*(aexpp); - } else { - eng_vdwl += aexpp; - } - } - } - //calculates the module of the pair energy between i and j - fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; + if (dijsq < cutOffEnd2) { + dij = sqrt(dijsq); + if (dij < cutOffStart) { + espo = 1.0 - dij / r0; + aexpp = exp(p * espo) * A; + Fr = (2.0 * aexpp) * (p / r0); + qsiexpq = (QSI * QSI) * exp(2.0 * q * espo); + Fb = -qsiexpq * q / r0; + } else { + polyval = dij - cutOffEnd; + polyval2 = polyval * polyval; + polyval3 = polyval2 * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + aexpp = a5 * polyval5 + a4 * polyval4 + a3 * polyval3; + Fr = -2.0 * (5.0 * a5 * polyval4 + 4.0 * a4 * polyval3 + 3.0 * a3 * polyval2); + qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; + Fb = ((5.0 * x5 * polyval4 + 4.0 * x4 * polyval3 + 3.0 * x3 * polyval2)) * qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { eatom[j] += aexpp; } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0 * (aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; - f[i][0] += del[0]*fpair; - f[i][1] += del[1]*fpair; - f[i][2] += del[2]*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= del[0]*fpair; - f[j][1] -= del[1]*fpair; - f[j][2] -= del[2]*fpair; - } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, - 0.0, 0.0,//Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); - } + f[i][0] += del[0] * fpair; + f[i][1] += del[1] * fpair; + f[i][2] += del[2] * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0] * fpair; + f[j][1] -= del[1] * fpair; + f[j][2] -= del[2] * fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, 0.0, + 0.0, //Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } } - } } if (vflag_fdotr) virial_fdotr_compute(); @@ -255,26 +248,26 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co global settings ------------------------------------------------------------------------- */ -void PairSMATBSingle::settings(int narg, char **) {//reads the input script line with arguments you define - if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +void PairSMATBSingle::settings(int narg, char **) +{ //reads the input script line with arguments you define + if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ -void PairSMATBSingle::allocate() { +void PairSMATBSingle::allocate() +{ int n = atom->ntypes; - int natoms=atom->natoms; + int natoms = atom->natoms; - memory->create(setflag, n+1, n+1, "pair_smatb:setflag"); + memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag"); for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { - setflag[i][j] = 0; - } + for (int j = i; j <= n; j++) { setflag[i][j] = 0; } } - memory->create(cutsq, n+1, n+1, "pair_smatb:cutsq"); + memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq"); allocated = 1; } @@ -283,28 +276,29 @@ void PairSMATBSingle::allocate() { set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i,j type pair - if (!allocated) { - allocate(); - } +void PairSMATBSingle::coeff(int narg, char **arg) +{ //set coefficients for one i,j type pair + if (!allocated) { allocate(); } if (narg != 9) { - error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + error->all( + FLERR, + "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); } - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); //reading parameters from input - double myr0 = utils::numeric(FLERR,arg[2],false,lmp), - myp = utils::numeric(FLERR,arg[3],false,lmp), - myq = utils::numeric(FLERR,arg[4],false,lmp), - myA = utils::numeric(FLERR,arg[5],false,lmp), - myQSI = utils::numeric(FLERR,arg[6],false,lmp), - mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), - mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + double myr0 = utils::numeric(FLERR, arg[2], false, lmp), + myp = utils::numeric(FLERR, arg[3], false, lmp), + myq = utils::numeric(FLERR, arg[4], false, lmp), + myA = utils::numeric(FLERR, arg[5], false, lmp), + myQSI = utils::numeric(FLERR, arg[6], false, lmp), + mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), + mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { r0 = myr0; p = myp; A = myA; @@ -318,8 +312,7 @@ void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i, } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); - + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -335,35 +328,36 @@ void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i, init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairSMATBSingle::init_one(int i, int j) {//perform initialization for one i,j type pair - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); +double PairSMATBSingle::init_one(int i, int j) +{ //perform initialization for one i,j type pair + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); //calculating the polynomial linking to zero double es = cutOffEnd - cutOffStart; - double es2 = es*es; - double es3 = es2*es; + double es2 = es * es; + double es3 = es2 * es; //variables for poly for p and A - double expp = A * exp(p*(1.-cutOffStart/r0)); - double ap = -1./es3; - double bp = p/(r0*es2); - double cp = -(p*p)/(es*r0*r0); + double expp = A * exp(p * (1. - cutOffStart / r0)); + double ap = -1. / es3; + double bp = p / (r0 * es2); + double cp = -(p * p) / (es * r0 * r0); - a5= expp * (12.*ap + 6.*bp + cp)/(2.*es2); - a4= expp * (15.*ap + 7.*bp + cp)/es; - a3= expp * (20.*ap + 8.*bp + cp)/2.; + a5 = expp * (12. * ap + 6. * bp + cp) / (2. * es2); + a4 = expp * (15. * ap + 7. * bp + cp) / es; + a3 = expp * (20. * ap + 8. * bp + cp) / 2.; //variables for poly for q and qsi - double expq = QSI*exp(q*(1.-cutOffStart/r0)); - double aq = -1/es3; - double bq = q/(es2*r0); - double cq = -(q*q)/(es*r0*r0); + double expq = QSI * exp(q * (1. - cutOffStart / r0)); + double aq = -1 / es3; + double bq = q / (es2 * r0); + double cq = -(q * q) / (es * r0 * r0); + + x5 = expq * (12. * aq + 6. * bq + cq) / (2. * es2); + x4 = expq * (15. * aq + 7. * bq + cq) / es; + x3 = expq * (20. * aq + 8. * bq + cq) / 2.; - x5 = expq * (12.*aq + 6.*bq + cq)/(2.*es2); - x4 = expq * (15.*aq + 7.*bq + cq)/es; - x3 = expq * (20.*aq + 8.*bq + cq)/2.; - cutOffEnd2 = cutOffEnd * cutOffEnd; - if ( i!=j ) { + if (i != j) { setflag[j][i] = 1; cutOffEnd2 = cutOffEnd2; @@ -382,26 +376,15 @@ double PairSMATBSingle::init_one(int i, int j) {//perform initialization for one x4 = x4; x5 = x5; } -#ifdef DR_DEBUG - std::cout << i << " " << j <me; size_t result; if (me == 0) { - result = fread(&offset_flag,sizeof(int),1,fp); - result = fread(&mix_flag, sizeof(int),1,fp); - result = fread(&tail_flag, sizeof(int),1,fp); + result = fread(&offset_flag, sizeof(int), 1, fp); + result = fread(&mix_flag, sizeof(int), 1, fp); + result = fread(&tail_flag, sizeof(int), 1, fp); } - MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); - MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); - MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } -void PairSMATBSingle::write_restart(FILE *fp) { +void PairSMATBSingle::write_restart(FILE *fp) +{ write_restart_settings(fp); //"I J r0 p q A QSI CO_start CO_end" - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j], sizeof(int), 1,fp); + fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { - fwrite(&r0, sizeof(double),1,fp); - fwrite(&p, sizeof(double),1,fp); - fwrite(&q, sizeof(double),1,fp); - fwrite(&A, sizeof(double),1,fp); - fwrite(&QSI, sizeof(double),1,fp); - fwrite(&cutOffStart,sizeof(double),1,fp); - fwrite(&cutOffEnd, sizeof(double),1,fp); + fwrite(&r0, sizeof(double), 1, fp); + fwrite(&p, sizeof(double), 1, fp); + fwrite(&q, sizeof(double), 1, fp); + fwrite(&A, sizeof(double), 1, fp); + fwrite(&QSI, sizeof(double), 1, fp); + fwrite(&cutOffStart, sizeof(double), 1, fp); + fwrite(&cutOffEnd, sizeof(double), 1, fp); } } //maybe we need to save also the values of the various polynomials } -void PairSMATBSingle::read_restart(FILE *fp) { +void PairSMATBSingle::read_restart(FILE *fp) +{ read_restart_settings(fp); allocate(); size_t result; - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) { - result = fread(&setflag[i][j],sizeof(int),1,fp); - } - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); } + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0, sizeof(double),1,fp); - result = fread(&p, sizeof(double),1,fp); - result = fread(&q, sizeof(double),1,fp); - result = fread(&A, sizeof(double),1,fp); - result = fread(&QSI, sizeof(double),1,fp); - result = fread(&cutOffStart,sizeof(double),1,fp); - result = fread(&cutOffEnd, sizeof(double),1,fp); + result = fread(&r0, sizeof(double), 1, fp); + result = fread(&p, sizeof(double), 1, fp); + result = fread(&q, sizeof(double), 1, fp); + result = fread(&A, sizeof(double), 1, fp); + result = fread(&QSI, sizeof(double), 1, fp); + result = fread(&cutOffStart, sizeof(double), 1, fp); + result = fread(&cutOffEnd, sizeof(double), 1, fp); } - MPI_Bcast(&r0, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&p, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&q, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&A, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&QSI, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffStart,1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffEnd, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&r0, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&p, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&q, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&A, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&QSI, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffStart, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffEnd, 1, MPI_DOUBLE, 0, world); } } } -void PairSMATBSingle::write_data(FILE *fp) { +void PairSMATBSingle::write_data(FILE *fp) +{ //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { - fprintf(fp,"%d %g %g %g %g %g %g %g\n", - i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); } } -void PairSMATBSingle::write_data_all(FILE *fp) { +void PairSMATBSingle::write_data_all(FILE *fp) +{ for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { - fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", - i, j, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + fprintf(fp, "%d %d %g %g %g %g %g %g %g\n", i, j, r0, p, q, A, QSI, cutOffStart, cutOffEnd); } } } - diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 774578f395..8eb4b2fdf0 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -10,7 +10,7 @@ See the README file in the top-level LAMMPS directory. - This style is written by Daniele Rapetti (iximiel@gmail.com) + This pair style is written by Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS @@ -26,53 +26,51 @@ PairStyle(smatb/single,PairSMATBSingle) namespace LAMMPS_NS { - - class PairSMATBSingle : public Pair { - public: - // public variables so USER-ATC package can access them - - PairSMATBSingle(class LAMMPS *); - virtual ~PairSMATBSingle(); - void compute(int, int);//workhorse routine that computes pairwise interactions - /* +class PairSMATBSingle : public Pair { + public: + PairSMATBSingle(class LAMMPS *); + virtual ~PairSMATBSingle(); + void compute(int, int); //workhorse routine that computes pairwise interactions + /* void compute_inner(); void compute_middle(); - void compute_outer(int, int);*/ - void settings(int, char **);//reads the input script line with arguments you define - void coeff(int, char **);//set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int);//perform initialization for one i,j type pair - //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + void compute_outer(int, int); + */ + void settings(int, char **); //reads the input script line with arguments you define + void coeff(int, char **); //set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int); //perform initialization for one i,j type pair - virtual void write_restart(FILE *); - virtual void read_restart(FILE *); - virtual void write_restart_settings(FILE *); - virtual void read_restart_settings(FILE *); - virtual void write_data(FILE *); - virtual void write_data_all(FILE *); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int , int , double *); - virtual void unpack_reverse_comm(int , int *, double *); - protected: - virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double r0; // interaction radius, user-given - double p, A, q, QSI; // parameters user-given - double cutOffStart, cutOffEnd;//cut offs, user given - double cutOffEnd2; //squared cut off end, calculated - double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution - double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution - }; + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); -} + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double r0; // interaction radius, user-given + double p, A, q, QSI; // parameters user-given + double cutOffStart, cutOffEnd; //cut offs, user given + double cutOffEnd2; //squared cut off end, calculated + double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution + double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution +}; + +} // namespace LAMMPS_NS #endif #endif -/* ERROR/WARNING messages: + /* ERROR/WARNING messages: E: Illegal ... command @@ -83,10 +81,4 @@ namespace LAMMPS_NS { E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. - - E: Cannot open EAM potential file %s - - The specified EAM potential file cannot be opened. Check that the - path and name are correct. - */ From bdc4f7fb18ced0cff4b108087c9833ec527fb979 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:27:09 +0100 Subject: [PATCH 014/343] styled the headers --- src/pair_smatb.cpp | 2 -- src/pair_smatb.h | 71 +++++++++++++++++++++------------------ src/pair_smatb_single.cpp | 2 -- src/pair_smatb_single.h | 70 +++++++++++++++++++++----------------- 4 files changed, 78 insertions(+), 67 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index 32e4e91a8d..244194183d 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -29,8 +29,6 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) using namespace LAMMPS_NS; -#define MAXLINE 1024 - PairSMATB::PairSMATB(LAMMPS *lmp) : Pair(lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), QSI(nullptr), cutOffStart(nullptr), cutOffEnd(nullptr), cutOffEnd2(nullptr), a3(nullptr), diff --git a/src/pair_smatb.h b/src/pair_smatb.h index 8a5fdea91f..fc4f1f2a9b 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -29,41 +29,48 @@ namespace LAMMPS_NS { class PairSMATB : public Pair { public: PairSMATB(class LAMMPS *); - virtual ~PairSMATB(); - void compute(int, int); //workhorse routine that computes pairwise interactions - /* - void compute_inner(); - void compute_middle(); - void compute_outer(int, int); - */ - void settings(int, char **); //reads the input script line with arguments you define - void coeff(int, char **); //set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int); //perform initialization for one i,j type pair - //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms - - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); - - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); + ~PairSMATB() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; protected: virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double **r0; // interaction radius, user-given - double **p, **A, **q, **QSI; // parameters user-given - double **cutOffStart, **cutOffEnd; //cut offs, user given - double **cutOffEnd2; //squared cut off end, calculated - double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution - double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution + // allocated size of per-atom arrays + int nmax; + //allocated to store up caclulation values + double *on_eb{nullptr}; + // interaction radius, user-given + double **r0{nullptr}; + // parameters user-given + double **p{nullptr}; + double **A{nullptr}; + double **q{nullptr}; + double **QSI{nullptr}; + //extremes of the cut off, user given + double **cutOffStart{nullptr}; + double **cutOffEnd{nullptr}; + //squared cut off end, calculated + double **cutOffEnd2{nullptr}; + //polynomial for cutoff linking to zero: Ae^p substitution + double **a3{nullptr}; + double **a4{nullptr}; + double **a5{nullptr}; + //polynomial for cutoff linking to zero: QSIe^q substitution + double **x3{nullptr}; + double **x4{nullptr}; + double **x5{nullptr}; /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): E_i = diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index f5b0e340bc..92e55916df 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -29,8 +29,6 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) using namespace LAMMPS_NS; -#define MAXLINE 1024 - PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : Pair(lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), cutOffEnd(0), cutOffEnd2(0), a3(0), a4(0), a5(0), x3(0), x4(0), x5(0) diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 8eb4b2fdf0..4b8fcf70e5 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -29,40 +29,48 @@ namespace LAMMPS_NS { class PairSMATBSingle : public Pair { public: PairSMATBSingle(class LAMMPS *); - virtual ~PairSMATBSingle(); - void compute(int, int); //workhorse routine that computes pairwise interactions - /* - void compute_inner(); - void compute_middle(); - void compute_outer(int, int); - */ - void settings(int, char **); //reads the input script line with arguments you define - void coeff(int, char **); //set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int); //perform initialization for one i,j type pair - - virtual void write_restart(FILE *); - virtual void read_restart(FILE *); - virtual void write_restart_settings(FILE *); - virtual void read_restart_settings(FILE *); - virtual void write_data(FILE *); - virtual void write_data_all(FILE *); - - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); + ~PairSMATBSingle() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; protected: virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double r0; // interaction radius, user-given - double p, A, q, QSI; // parameters user-given - double cutOffStart, cutOffEnd; //cut offs, user given - double cutOffEnd2; //squared cut off end, calculated - double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution - double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution + // allocated size of per-atom arrays + int nmax; + //allocated to store up caclulation values + double *on_eb{nullptr}; + // interaction radius, user-given + double r0; + // parameters user-given + double p; + double A; + double q; + double QSI; + //cut offs, user given + double cutOffStart; + double cutOffEnd; + //squared cut off end, calculated + double cutOffEnd2; + //polynomial for cutoff linking to zero: Ae^p substitution + double a3; + double a4; + double a5; + //polynomial for cutoff linking to zero: QSIe^q substitution + double x3; + double x4; + double x5; }; } // namespace LAMMPS_NS From 80efc8839aa81bdc169622deffebaa178c7f8a2f Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:36:48 +0100 Subject: [PATCH 015/343] fixed a grammar mistake --- src/pair_smatb.cpp | 2 +- src/pair_smatb.h | 2 +- src/pair_smatb_single.cpp | 2 +- src/pair_smatb_single.h | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index 244194183d..cda65837c8 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -82,7 +82,7 @@ void PairSMATB::compute(int eflag, int vflag) double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy caclulations + //sets up the flags for energy calculations if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; diff --git a/src/pair_smatb.h b/src/pair_smatb.h index fc4f1f2a9b..d87546ecd1 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -49,7 +49,7 @@ class PairSMATB : public Pair { virtual void allocate(); // allocated size of per-atom arrays int nmax; - //allocated to store up caclulation values + //allocated to store up calculation values double *on_eb{nullptr}; // interaction radius, user-given double **r0{nullptr}; diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index 92e55916df..f7910b076a 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -66,7 +66,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy caclulations + //sets up the flags for energy calculations if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 4b8fcf70e5..8d31a7d047 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -49,7 +49,7 @@ class PairSMATBSingle : public Pair { virtual void allocate(); // allocated size of per-atom arrays int nmax; - //allocated to store up caclulation values + //allocated to store up calculation values double *on_eb{nullptr}; // interaction radius, user-given double r0; From c488e912e6baae347c57e6b768641a57ba837511 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 17:01:03 +0100 Subject: [PATCH 016/343] adding the pair_smatb to lammps documentation --- doc/src/pair_smatb.rst | 122 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 122 insertions(+) create mode 100644 doc/src/pair_smatb.rst diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst new file mode 100644 index 0000000000..fb42fe0b7a --- /dev/null +++ b/doc/src/pair_smatb.rst @@ -0,0 +1,122 @@ +.. index:: pair_style smatb +.. index:: pair_style smatb/single + +pair_style smatb command +========================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style args + +* style = *smatb* +* args = none + +.. parsed-literal:: + + *smatb* + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style smatb 2.5 + pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + +Description +""""""""""" + +The *lj/cut* styles compute the standard 12/6 Lennard-Jones potential, +given by + +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + +:math:`r_c` is the cutoff. + +See the :doc:`lj/cut/coul ` styles to add a Coulombic +pairwise interaction and the :doc:`lj/cut/tip4p ` styles to +add the TIP4P water model. + +Coefficients +"""""""""""" + +The following coefficients must be defined for each pair of atoms types via the +:doc:`pair_coeff ` command as in the examples above, or in the data +file or restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands, or by mixing as described below: + +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* LJ cutoff (distance units) + +Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. + +The last coefficient is optional. If not specified, the global +LJ cutoff specified in the pair_style command are used. + +---------- + +A version of these styles with a soft core, *lj/cut/soft*, suitable +for use in free energy calculations, is part of the FEP package and +is documented with the :doc:`pair_style */soft ` +styles. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of the lj/cut pair styles can be mixed. +The default mix value is *geometric*. See the "pair_modify" command +for details. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` shift option for the energy of the +Lennard-Jones portion of the pair interaction. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` tail option for adding a long-range +tail correction to the energy and pressure for the Lennard-Jones +portion of the pair interaction. + +All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do +not need to be specified in an input script that reads a restart file. + +The *lj/cut* pair styles support the use of the +*inner*, *middle*, and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be +partitioned by distance at different levels of the rRESPA hierarchy. +The other styles only support the *pair* keyword of run_style respa. +See the :doc:`run_style ` command for details. + +---------- + +Related commands +"""""""""""""""" + +* :doc:`pair_coeff ` +* :doc:`pair_style lj/cut/coul/cut ` +* :doc:`pair_style lj/cut/coul/debye ` +* :doc:`pair_style lj/cut/coul/dsf ` +* :doc:`pair_style lj/cut/coul/long ` +* :doc:`pair_style lj/cut/coul/msm ` +* :doc:`pair_style lj/cut/coul/wolf ` +* :doc:`pair_style lj/cut/tip4p/cut ` +* :doc:`pair_style lj/cut/tip4p/long ` + +Default +""""""" + +none From cfe08ba55f8cb570d8d327821b8cd72e9ee3ac8e Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 10:32:04 +0100 Subject: [PATCH 017/343] working on the manual --- doc/src/pair_smatb.rst | 51 +++--------------------------------------- src/pair_smatb.h | 4 ++-- 2 files changed, 5 insertions(+), 50 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index fb42fe0b7a..0a54e124e0 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -34,9 +34,9 @@ given by .. math:: - E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c + E_i = + \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. :math:`r_c` is the cutoff. @@ -62,43 +62,6 @@ distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} The last coefficient is optional. If not specified, the global LJ cutoff specified in the pair_style command are used. ----------- - -A version of these styles with a soft core, *lj/cut/soft*, suitable -for use in free energy calculations, is part of the FEP package and -is documented with the :doc:`pair_style */soft ` -styles. - ----------- - -.. include:: accel_styles.rst - ----------- - -Mixing, shift, table, tail correction, restart, rRESPA info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -For atom type pairs I,J and I != J, the epsilon and sigma coefficients -and cutoff distance for all of the lj/cut pair styles can be mixed. -The default mix value is *geometric*. See the "pair_modify" command -for details. - -All of the *lj/cut* pair styles support the -:doc:`pair_modify ` shift option for the energy of the -Lennard-Jones portion of the pair interaction. - -All of the *lj/cut* pair styles support the -:doc:`pair_modify ` tail option for adding a long-range -tail correction to the energy and pressure for the Lennard-Jones -portion of the pair interaction. - -All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do -not need to be specified in an input script that reads a restart file. - -The *lj/cut* pair styles support the use of the -*inner*, *middle*, and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be -partitioned by distance at different levels of the rRESPA hierarchy. -The other styles only support the *pair* keyword of run_style respa. See the :doc:`run_style ` command for details. ---------- @@ -107,14 +70,6 @@ Related commands """""""""""""""" * :doc:`pair_coeff ` -* :doc:`pair_style lj/cut/coul/cut ` -* :doc:`pair_style lj/cut/coul/debye ` -* :doc:`pair_style lj/cut/coul/dsf ` -* :doc:`pair_style lj/cut/coul/long ` -* :doc:`pair_style lj/cut/coul/msm ` -* :doc:`pair_style lj/cut/coul/wolf ` -* :doc:`pair_style lj/cut/tip4p/cut ` -* :doc:`pair_style lj/cut/tip4p/long ` Default """"""" diff --git a/src/pair_smatb.h b/src/pair_smatb.h index d87546ecd1..a18392fab1 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -74,8 +74,8 @@ class PairSMATB : public Pair { /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): E_i = - \sum_{j,R_{ij}\leq R_c} A e^{-p \lrt{\frac{R_{ij}}{R_{0}}-1}} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\lrt{\frac{R_{ij}}{R_{0}}-1}}}. + \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. NB::this form does not have the polynomial link to 0 for the cut off */ From bfc34023b1de89080393696fd22149ca5d7a7929 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 12:01:05 +0100 Subject: [PATCH 018/343] working on the documentation --- doc/src/Commands_pair.rst | 2 ++ doc/src/pair_smatb.rst | 67 +++++++++++++++++++++++++++++---------- 2 files changed, 53 insertions(+), 16 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 7cf4e7635b..84c414abb2 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -240,6 +240,8 @@ OPT. * :doc:`rebo (io) ` * :doc:`resquared (go) ` * :doc:`sdpd/taitwater/isothermal ` + * :doc:`smatb ` + * :doc:`smatb/single` * :doc:`smd/hertz ` * :doc:`smd/tlsph ` * :doc:`smd/tri_surface ` diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index 0a54e124e0..ae9317732d 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -4,6 +4,9 @@ pair_style smatb command ========================= +pair_style smatb/single command +=============================== + Syntax """""" @@ -23,26 +26,34 @@ Examples .. code-block:: LAMMPS - pair_style smatb 2.5 + pair_style smatb pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 Description """"""""""" -The *lj/cut* styles compute the standard 12/6 Lennard-Jones potential, +The *smatb* styles compute the Second Moment Aproximation to the Tight Binding +:ref:`(Cyrot) `, :ref:`(Gupta) `, :ref:`(Rosato) `, given by .. math:: - E_i = - \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. + E_{ik} &= A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} -\sqrt{ + \sum_{j,R_{ij}\leq R_c}\Xi^2 + e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}.\qquad R_{ij} < R_{sc}\\ + E_{ik} &=\left(a_3\left(R_{ik}-R_c\right)^3 + +a_4\left(R_{ik}-R_c\right)^4 + +a_5\left(R_{ik}-R_c\right)^5\right) -\sqrt{ + \sum_{j,R_{ij}\left( + x_3\left(R_{ij}-R_c\right)^3 + +x_4\left(R_{ij}-R_c\right)^4 + +x_5\left(R_{ij}-R_c\right)^5 + \right)^2}. \qquad R_{sc} < R_{ij} < r_c -:math:`r_c` is the cutoff. +The polynomial coefficients a3, a4, a5, x3, x4, x5 are computed by LAMMPS smoothly +link the two exponential to zero from the inner cutoff :math:`R_{sc}` to the +outer cutoff :math:`R_c`. -See the :doc:`lj/cut/coul ` styles to add a Coulombic -pairwise interaction and the :doc:`lj/cut/tip4p ` styles to -add the TIP4P water model. Coefficients """""""""""" @@ -52,15 +63,24 @@ The following coefficients must be defined for each pair of atoms types via the file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* :math:`\epsilon` (energy units) -* :math:`\sigma` (distance units) -* LJ cutoff (distance units) +* :math:`R_{0}` (distance units) +* :math:`p` +* :math:`q` +* :math:`A` (energy units) +* :math:`\Xi` (energy units) +* :math:`R_{cs}` (distance units) +* :math:`R_c` (distance units) -Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. -The last coefficient is optional. If not specified, the global -LJ cutoff specified in the pair_style command are used. +Note that : when :math:`R_{cs} < R_{ij} < R_c` the exponentials are substituted +by a polynomial in the form: +:math:`P(R_{ij}) = P_3\left(R_{ij}-R_c\right)^3+P_4\left(R_{ij}-R_c\right)^4+P_5\left(R_{ij}-R_c\right)^5`, +where :math:`P_3`, :math:`P_4` nd :math:`P_5` are calculated at the +initialization of the potential in order to guarantee the continuity of the +function, of the first and of the second derivateves in :math:`R_{cs}`, +moreover the vaule of :math:`P(R_{ij})` and of its first and second derivative +is automatically zero in the end of the cutoff :math:`R_c` due to its polynomial +form. See the :doc:`run_style ` command for details. @@ -75,3 +95,18 @@ Default """"""" none + +---------- + +.. _Cyrot: + +**(Cyrot)** Cyrot-Lackmann and Ducastelle, Phys Rev. B, 4, 2406-2412 (1971). + +.. _Gupta: + +**(Gupta)** Gupta ,Phys Rev. B, 23, 6265-6270 (1981). + +.. _Rosato: + +**(Rosato)** Rosato and Guillope and Legrand, Philosophical Magazine A, 59.2, 321-336 (1989). + From fe5f00bbeaf9f354df1fbfd2b3f92dbcc6dbfc77 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 14:37:16 +0100 Subject: [PATCH 019/343] Updating the documentation, now 'make html' do not give errors --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_smatb.rst | 50 +++++++++++++++++++-------------------- doc/src/pair_style.rst | 2 ++ 3 files changed, 28 insertions(+), 26 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 84c414abb2..4fc9e083e4 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -241,7 +241,7 @@ OPT. * :doc:`resquared (go) ` * :doc:`sdpd/taitwater/isothermal ` * :doc:`smatb ` - * :doc:`smatb/single` + * :doc:`smatb/single ` * :doc:`smd/hertz ` * :doc:`smd/tlsph ` * :doc:`smd/tri_surface ` diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index ae9317732d..ac9ecbfb75 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -27,32 +27,32 @@ Examples .. code-block:: LAMMPS pair_style smatb - pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + Description """"""""""" -The *smatb* styles compute the Second Moment Aproximation to the Tight Binding +The *smatb* styles compute the Second Moment Approximation to the Tight Binding :ref:`(Cyrot) `, :ref:`(Gupta) `, :ref:`(Rosato) `, given by .. math:: - E_{ik} &= A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} -\sqrt{ - \sum_{j,R_{ij}\leq R_c}\Xi^2 - e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}.\qquad R_{ij} < R_{sc}\\ - E_{ik} &=\left(a_3\left(R_{ik}-R_c\right)^3 - +a_4\left(R_{ik}-R_c\right)^4 - +a_5\left(R_{ik}-R_c\right)^5\right) -\sqrt{ - \sum_{j,R_{ij}\left( - x_3\left(R_{ij}-R_c\right)^3 - +x_4\left(R_{ij}-R_c\right)^4 - +x_5\left(R_{ij}-R_c\right)^5 - \right)^2}. \qquad R_{sc} < R_{ij} < r_c + E_{ik} =\left\lbrace\begin{array}{ll} + A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ + {\left(a_3\left(R_{ik}-R_c\right)^3+a_4\left(R_{ik}-R_c\right)^4 + +a_5\left(R_{ik}-R_c\right)^5\right) + -\sqrt{\sum_{j,R_{ij}\leq R_c}\left(x_3\left(R_{ij}-R_c\right)^3 + +x_4\left(R_{ij}-R_c\right)^4+x_5\left(R_{ij}-R_c\right)^5\right)^2}} & R_{sc} < R_{ij} < r_c + \end{array} + \right. -The polynomial coefficients a3, a4, a5, x3, x4, x5 are computed by LAMMPS smoothly -link the two exponential to zero from the inner cutoff :math:`R_{sc}` to the -outer cutoff :math:`R_c`. +The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, +:math:`x_4`, :math:`x_5` are computed by LAMMPS smoothly +link the two exponentials and their first and second order derivatives to zero +from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_c`. Coefficients @@ -72,20 +72,20 @@ file or restart files read by the :doc:`read_data ` or * :math:`R_c` (distance units) -Note that : when :math:`R_{cs} < R_{ij} < R_c` the exponentials are substituted -by a polynomial in the form: -:math:`P(R_{ij}) = P_3\left(R_{ij}-R_c\right)^3+P_4\left(R_{ij}-R_c\right)^4+P_5\left(R_{ij}-R_c\right)^5`, -where :math:`P_3`, :math:`P_4` nd :math:`P_5` are calculated at the -initialization of the potential in order to guarantee the continuity of the -function, of the first and of the second derivateves in :math:`R_{cs}`, -moreover the vaule of :math:`P(R_{ij})` and of its first and second derivative -is automatically zero in the end of the cutoff :math:`R_c` due to its polynomial -form. +Note that: :math:`R_{0}` is the nearest neighbour distance, usually coincides +with the diameter of the atoms See the :doc:`run_style ` command for details. ---------- +Mixing info +""""""""""" + +For atom type pairs I,J and I != J the coefficients are not automatically mixed. + +---------- + Related commands """""""""""""""" diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 1cf033ddba..5e9bc918ad 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -304,6 +304,8 @@ accelerated styles exist. * :doc:`rebo ` - second generation REBO potential of Brenner * :doc:`resquared ` - Everaers RE-Squared ellipsoidal potential * :doc:`sdpd/taitwater/isothermal ` - smoothed dissipative particle dynamics for water at isothermal conditions +* :doc:`smatb ` - Second Moment Approximation to the Tight Binding +* :doc:`smatb/single ` - Second Moment Approximation to the Tight Binding for single-element systems * :doc:`smd/hertz ` - * :doc:`smd/tlsph ` - * :doc:`smd/tri_surface ` - From 0eb227e7dea8ab22626fd3d1ba625aed3804a78f Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 14:55:48 +0100 Subject: [PATCH 020/343] working on the documentation --- doc/src/pair_smatb.rst | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index ac9ecbfb75..d79eff5603 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -27,7 +27,7 @@ Examples .. code-block:: LAMMPS pair_style smatb - pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + paiR_{c}oeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 Description @@ -41,35 +41,37 @@ given by E_{ik} =\left\lbrace\begin{array}{ll} A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ - {\left(a_3\left(R_{ik}-R_c\right)^3+a_4\left(R_{ik}-R_c\right)^4 - +a_5\left(R_{ik}-R_c\right)^5\right) - -\sqrt{\sum_{j,R_{ij}\leq R_c}\left(x_3\left(R_{ij}-R_c\right)^3 - +x_4\left(R_{ij}-R_c\right)^4+x_5\left(R_{ij}-R_c\right)^5\right)^2}} & R_{sc} < R_{ij} < r_c + -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ + {\left(a_3\left(R_{ik}-R_{c}\right)^3+a_4\left(R_{ik}-R_{c}\right)^4 + +a_5\left(R_{ik}-R_{c}\right)^5\right) + -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\left(x_3\left(R_{ij}-R_{c}\right)^3 + +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} & R_{sc} < R_{ij} < R_{c} \end{array} \right. The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, :math:`x_4`, :math:`x_5` are computed by LAMMPS smoothly link the two exponentials and their first and second order derivatives to zero -from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_c`. +from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_{c}`. + +:math:`R_{ik}` is the distance between the atom :math:`i` and :math:`k` Coefficients """""""""""" The following coefficients must be defined for each pair of atoms types via the -:doc:`pair_coeff ` command as in the examples above, or in the data +:doc:`paiR_{c}oeff ` command as in the examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: * :math:`R_{0}` (distance units) -* :math:`p` -* :math:`q` +* :math:`p` (dimensionless) +* :math:`q` (dimensionless) * :math:`A` (energy units) * :math:`\Xi` (energy units) * :math:`R_{cs}` (distance units) -* :math:`R_c` (distance units) +* :math:`R_{c}` (distance units) Note that: :math:`R_{0}` is the nearest neighbour distance, usually coincides @@ -89,7 +91,7 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed. Related commands """""""""""""""" -* :doc:`pair_coeff ` +* :doc:`paiR_{c}oeff ` Default """"""" From 7a914c84d7ce2f4ae3f9840e104fe143883ddf33 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 16:25:48 +0100 Subject: [PATCH 021/343] again correction in the documentation --- doc/src/pair_smatb.rst | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index d79eff5603..3b2c578d55 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -27,7 +27,7 @@ Examples .. code-block:: LAMMPS pair_style smatb - paiR_{c}oeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 Description @@ -41,11 +41,13 @@ given by E_{ik} =\left\lbrace\begin{array}{ll} A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ + -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2 + e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ {\left(a_3\left(R_{ik}-R_{c}\right)^3+a_4\left(R_{ik}-R_{c}\right)^4 +a_5\left(R_{ik}-R_{c}\right)^5\right) -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\left(x_3\left(R_{ij}-R_{c}\right)^3 - +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} & R_{sc} < R_{ij} < R_{c} + +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} + & R_{sc} < R_{ij} < R_{c} \end{array} \right. @@ -61,7 +63,7 @@ Coefficients """""""""""" The following coefficients must be defined for each pair of atoms types via the -:doc:`paiR_{c}oeff ` command as in the examples above, or in the data +:doc:`pair_coeff ` command as in the examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: @@ -88,10 +90,15 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed. ---------- +Restrictions +"""""""""""" + +none + Related commands """""""""""""""" -* :doc:`paiR_{c}oeff ` +* :doc:`pair_coeff ` Default """"""" From b06a70c33c47417e9050270cc93fb28d5f91db29 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 12:40:10 +0100 Subject: [PATCH 022/343] corrected some errors in the manual --- doc/src/pair_smatb.rst | 36 +++++++++++++++++++++--------------- 1 file changed, 21 insertions(+), 15 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index 3b2c578d55..ca9a1fde77 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -38,27 +38,33 @@ The *smatb* styles compute the Second Moment Approximation to the Tight Binding given by .. math:: + E_{i} = \sum_{j,R_{ij}\leq R_{c}} \alpha(R_{ij}) - \sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2(R_{ij})} - E_{ik} =\left\lbrace\begin{array}{ll} - A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2 - e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ - {\left(a_3\left(R_{ik}-R_{c}\right)^3+a_4\left(R_{ik}-R_{c}\right)^4 - +a_5\left(R_{ik}-R_{c}\right)^5\right) - -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\left(x_3\left(R_{ij}-R_{c}\right)^3 - +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} - & R_{sc} < R_{ij} < R_{c} +:math:`R_{ij}` is the distance between the atom :math:`i` and :math:`j`. +And the two functions :math:`\alpha\left(r\right)` and :math:`\Xi\left(r\right)` are: + +.. math:: + \alpha\left(r\right)=\left\lbrace\begin{array}{ll} + A e^{-p \left(\frac{r}{R_{0}}-1\right)} & r < R_{sc}\\ + a_3\left(r-R_{c}\right)^3+a_4\left(r-R_{c}\right)^4 + +a_5\left(r-R_{c}\right)^5& R_{sc} < r < R_{c} \end{array} \right. +.. math:: + \Xi\left(r\right)=\left\lbrace\begin{array}{ll} + \xi e^{-q \left(\frac{r}{R_{0}}-1\right)} & r < R_{sc}\\ + x_3\left(r-R_{c}\right)^3+x_4\left(r-R_{c}\right)^4 + +x_5\left(r-R_{c}\right)^5& R_{sc} < r < R_{c} + \end{array} + \right. + + The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, -:math:`x_4`, :math:`x_5` are computed by LAMMPS smoothly -link the two exponentials and their first and second order derivatives to zero +:math:`x_4`, :math:`x_5` are computed by LAMMPS: the two exponentials and their +first and second order derivatives are smoothly linked to zero, from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_{c}`. -:math:`R_{ik}` is the distance between the atom :math:`i` and :math:`k` - - Coefficients """""""""""" @@ -71,7 +77,7 @@ file or restart files read by the :doc:`read_data ` or * :math:`p` (dimensionless) * :math:`q` (dimensionless) * :math:`A` (energy units) -* :math:`\Xi` (energy units) +* :math:`\xi` (energy units) * :math:`R_{cs}` (distance units) * :math:`R_{c}` (distance units) From a5df4941764d99624c6d801040217646615e8c77 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:30:26 +0100 Subject: [PATCH 023/343] added examples --- examples/smatb/AgCuPancake.data | 48 + examples/smatb/dump.smatb | 8600 +++++++++++++++++ examples/smatb/in.smatb.BulkFCC | 27 + examples/smatb/in.smatbNP | 38 + .../smatb/log.27Oct21.smatbAgCuPancake.g++ | 1127 +++ examples/smatb/log.27Oct21.smatbBulkFCC.g++ | 160 + src/pair_smatb.h | 6 +- src/pair_smatb_single.h | 6 +- 8 files changed, 10010 insertions(+), 2 deletions(-) create mode 100644 examples/smatb/AgCuPancake.data create mode 100644 examples/smatb/dump.smatb create mode 100644 examples/smatb/in.smatb.BulkFCC create mode 100644 examples/smatb/in.smatbNP create mode 100644 examples/smatb/log.27Oct21.smatbAgCuPancake.g++ create mode 100644 examples/smatb/log.27Oct21.smatbBulkFCC.g++ diff --git a/examples/smatb/AgCuPancake.data b/examples/smatb/AgCuPancake.data new file mode 100644 index 0000000000..09f732b4e9 --- /dev/null +++ b/examples/smatb/AgCuPancake.data @@ -0,0 +1,48 @@ +# AgCu Pancake : energy should be around -90.16 eV +34 atoms +2 atom types +0 30 xlo xhi +0 30 ylo yhi +0 30 zlo zhi + +Masses + +1 108 # Ag +2 64 # Cu + +Atoms # atomic + +1 1 11.8677744 17.4748811 16.8202155 +2 1 14.4591543 12.6388264 17.3769114 +3 1 19.2905996 14.8698601 15.9074284 +4 1 13.6418392 11.2583912 15.0376329 +5 1 16.5295136 18.8875825 16.3408808 +6 1 11.4394217 12.6680604 13.934792 +7 1 17.1772792 13.4579369 17.0971284 +8 1 11.7477198 12.5836832 16.6835448 +9 1 12.3254647 15.127665 12.9151285 +10 1 11.5595413 17.5592601 14.0713777 +11 1 18.9820568 14.9536515 13.1587506 +12 1 14.5653354 15.1189885 11.12255 +13 1 14.5797485 17.250847 17.5049696 +14 1 13.9305528 12.7833817 12.6633235 +15 1 12.8538576 14.9830633 17.6286053 +16 1 16.7229337 16.4525301 12.4627193 +17 1 14.0512024 17.3954338 12.7914031 +18 1 18.2824041 17.2316517 14.6999911 +19 1 16.2210303 18.9719703 13.5921161 +20 1 17.2517138 16.3080477 17.1761679 +21 1 16.0269821 11.057668 13.3712031 +22 1 16.3354169 10.9735982 16.1199203 +23 1 13.9149278 18.8223918 15.2392839 +24 1 18.1136886 12.5568867 14.5759053 +25 1 16.6484505 13.6019749 12.3834541 +26 1 11.0468778 15.1307677 15.4471491 +27 1 15.4347551 14.8811145 18.8773723 +28 2 15.1502129 14.9589199 16.3394186 +29 2 13.2837251 13.9076768 15.1588849 +30 2 13.4425035 16.3005712 15.2145264 +31 2 15.7534979 16.8960911 14.9738557 +32 2 15.4967806 13.024304 14.8837423 +33 2 14.8498337 15.0410649 13.6605697 +34 2 17.0232044 14.8712576 14.7690776 diff --git a/examples/smatb/dump.smatb b/examples/smatb/dump.smatb new file mode 100644 index 0000000000..7e046da126 --- /dev/null +++ b/examples/smatb/dump.smatb @@ -0,0 +1,8600 @@ +ITEM: TIMESTEP +50 +ITEM: NUMBER OF ATOMS +34 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 3.0000000000000000e+01 +0.0000000000000000e+00 3.0000000000000000e+01 +0.0000000000000000e+00 3.0000000000000000e+01 +ITEM: ATOMS id type xs ys zs +6 1 0.370674 0.420404 0.47149 +14 1 0.460672 0.41852 0.432087 +11 1 0.639652 0.504553 0.436168 +21 1 0.540601 0.374123 0.443148 +24 1 0.60701 0.421969 0.486349 +25 1 0.566436 0.459227 0.413766 +32 2 0.519564 0.437082 0.49495 +34 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0.547838 0.506843 +5 1 0.552561 0.628144 0.548219 +20 1 0.584328 0.54742 0.570819 diff --git a/examples/smatb/in.smatb.BulkFCC b/examples/smatb/in.smatb.BulkFCC new file mode 100644 index 0000000000..286ee2accf --- /dev/null +++ b/examples/smatb/in.smatb.BulkFCC @@ -0,0 +1,27 @@ +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +lattice fcc 4.0782 + +region myreg block 0 8 0 8 0 8 + +create_box 1 myreg + +create_atoms 1 box + +mass 1 196.96655 # Au + +pair_style smatb/single +pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +fix boxmin all box/relax iso 1.0 +minimize 1.0e-8 1.0e-10 10000 100000 +unfix boxmin +minimize 1.0e-8 1.0e-10 10000 100000 diff --git a/examples/smatb/in.smatbNP b/examples/smatb/in.smatbNP new file mode 100644 index 0000000000..9a03a3d994 --- /dev/null +++ b/examples/smatb/in.smatbNP @@ -0,0 +1,38 @@ +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +read_data AgCuPancake.data + +pair_style smatb +# NN p q a qsi cutOff_Start cutOff_End +pair_coeff 1 1 2.89 10.85 3.18 0.1031 1.1895 4.08707719 5.0056268338740553 +pair_coeff 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259 +pair_coeff 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259 + + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +minimize 1.0e-8 1.0e-10 10000 100000 + +velocity all create 600.0 761341 rot yes mom yes + +fix 1 all nve +thermo 10 +timestep 0.005 + +#dump 1 all atom 50 dump.smatb + +#dump 2 all image 10 image.*.jpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C + +#dump 3 all movie 10 movie.mpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C + +run 10000 \ No newline at end of file diff --git a/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ b/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ new file mode 100644 index 0000000000..bd162728f2 --- /dev/null +++ b/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ @@ -0,0 +1,1127 @@ +LAMMPS (27 Oct 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +read_data AgCuPancake.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.000000 30.000000 30.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 34 atoms + read_data CPU = 0.000 seconds + +pair_style smatb +# NN p q a qsi cutOff_Start cutOff_End +pair_coeff 1 1 2.89 10.85 3.18 0.1031 1.1895 4.08707719 5.0056268338740553 +pair_coeff 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259 +pair_coeff 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259 + + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +minimize 1.0e-8 1.0e-10 10000 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13.005627 + ghost atom cutoff = 13.005627 + binsize = 6.5028134, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smatb, 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) = 4.186 | 4.186 | 4.186 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -90.165962 0 -90.165962 0.15999216 + 1 0 -90.165962 0 -90.165962 0.016319576 +Loop time of 6.8907e-05 on 1 procs for 1 steps with 34 atoms + +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -90.1659620528124 -90.1659620528124 -90.1659622946346 + Force two-norm initial, final = 0.0024917172 0.0017840646 + Force max component initial, final = 0.00098891473 0.00054742198 + Final line search alpha, max atom move = 1.0000000 0.00054742198 + Iterations, force evaluations = 1 2 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.6089e-05 | 5.6089e-05 | 5.6089e-05 | 0.0 | 81.40 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.725e-06 | 1.725e-06 | 1.725e-06 | 0.0 | 2.50 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.109e-05 | | | 16.10 + +Nlocal: 34.0000 ave 34 max 34 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56.0000 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 561.000 ave 561 max 561 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 561 +Ave neighs/atom = 16.500000 +Neighbor list builds = 0 +Dangerous builds = 0 + +velocity all create 600.0 761341 rot yes mom yes + +fix 1 all nve +thermo 10 +timestep 0.005 + +#dump 1 all atom 50 dump.smatb + +#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C + +run 10000 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9740 256.8463 -88.697047 0 -87.601448 -108.71472 + 9750 276.03836 -88.779084 0 -87.601619 213.48947 + 9760 342.20761 -89.06272 0 -87.603005 199.03836 + 9770 333.75262 -89.026471 0 -87.602821 78.008338 + 9780 311.14422 -88.928916 0 -87.601704 -144.25471 + 9790 296.38674 -88.866209 0 -87.601946 -128.04915 + 9800 250.03064 -88.6681 0 -87.601573 5.7582715 + 9810 290.52821 -88.841724 0 -87.602451 136.19024 + 9820 262.7407 -88.722173 0 -87.60143 64.707606 + 9830 299.20995 -88.878061 0 -87.601756 -237.61353 + 9840 315.1346 -88.945859 0 -87.601626 -46.37683 + 9850 288.53998 -88.832109 0 -87.601317 134.10721 + 9860 256.50104 -88.694755 0 -87.600628 104.9712 + 9870 318.6017 -88.961241 0 -87.602219 -31.68379 + 9880 325.37115 -88.990064 0 -87.602165 -78.599349 + 9890 306.49052 -88.909116 0 -87.601755 -49.123798 + 9900 282.88958 -88.80931 0 -87.60262 51.563119 + 9910 299.93938 -88.882506 0 -87.603089 83.125725 + 9920 278.97804 -88.792051 0 -87.602047 22.40744 + 9930 258.23652 -88.702905 0 -87.601375 7.7553914 + 9940 297.88687 -88.872442 0 -87.60178 -90.767726 + 9950 316.93813 -88.953574 0 -87.601647 -139.45285 + 9960 284.60319 -88.815957 0 -87.601958 178.99591 + 9970 267.65923 -88.743258 0 -87.601534 177.69007 + 9980 283.9857 -88.81345 0 -87.602085 -66.889934 + 9990 303.62269 -88.898221 0 -87.603093 -299.83071 + 10000 260.03075 -88.710707 0 -87.601524 -73.881784 + 10001 258.76961 -88.705262 0 -87.601458 -43.203807 +Loop time of 0.17839 on 1 procs for 10000 steps with 34 atoms + +Performance: 24216.636 ns/day, 0.001 hours/ns, 56057.027 timesteps/s +90.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.15624 | 0.15624 | 0.15624 | 0.0 | 87.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0036623 | 0.0036623 | 0.0036623 | 0.0 | 2.05 +Output | 0.011836 | 0.011836 | 0.011836 | 0.0 | 6.63 +Modify | 0.0036767 | 0.0036767 | 0.0036767 | 0.0 | 2.06 +Other | | 0.002972 | | | 1.67 + +Nlocal: 34.0000 ave 34 max 34 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56.0000 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 561.000 ave 561 max 561 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 561 +Ave neighs/atom = 16.500000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/smatb/log.27Oct21.smatbBulkFCC.g++ b/examples/smatb/log.27Oct21.smatbBulkFCC.g++ new file mode 100644 index 0000000000..0902915117 --- /dev/null +++ b/examples/smatb/log.27Oct21.smatbBulkFCC.g++ @@ -0,0 +1,160 @@ +LAMMPS (27 Oct 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +lattice fcc 4.0782 +Lattice spacing in x,y,z = 4.0782000 4.0782000 4.0782000 + +region myreg block 0 8 0 8 0 8 + +create_box 1 myreg +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600) + 1 by 1 by 1 MPI processor grid + +create_atoms 1 box +Created 2048 atoms + using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600) + create_atoms CPU = 0.001 seconds + +mass 1 196.96655 # Au + +pair_style smatb/single +pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +fix boxmin all box/relax iso 1.0 +minimize 1.0e-8 1.0e-10 10000 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.988306 + ghost atom cutoff = 12.988306 + binsize = 6.4941532, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smatb/single, 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) = 6.601 | 6.601 | 6.601 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -7800.9629 0 -7800.9629 -17598.853 34727.66 + 1 0 -7801.0757 0 -7801.0757 -17102.698 34717.243 + 2 0 -7801.1852 0 -7801.1852 -16605.672 34706.828 + 3 0 -7801.2915 0 -7801.2915 -16107.773 34696.415 + 4 0 -7801.3946 0 -7801.3946 -15609 34686.004 + 5 0 -7801.4944 0 -7801.4944 -15109.353 34675.595 + 6 0 -7801.5909 0 -7801.5909 -14608.829 34665.188 + 7 0 -7801.6841 0 -7801.6841 -14107.429 34654.783 + 8 0 -7801.7741 0 -7801.7741 -13605.15 34644.38 + 9 0 -7801.8608 0 -7801.8608 -13101.992 34633.98 + 10 0 -7801.9442 0 -7801.9442 -12597.953 34623.581 + 11 0 -7802.0243 0 -7802.0243 -12093.033 34613.185 + 12 0 -7802.1011 0 -7802.1011 -11587.23 34602.79 + 13 0 -7802.1746 0 -7802.1746 -11080.543 34592.398 + 14 0 -7802.2448 0 -7802.2448 -10572.902 34582.008 + 15 0 -7802.3117 0 -7802.3117 -10064.258 34571.62 + 16 0 -7802.3753 0 -7802.3753 -9554.6096 34561.234 + 17 0 -7802.4356 0 -7802.4356 -9043.9555 34550.85 + 18 0 -7802.4925 0 -7802.4925 -8532.2942 34540.468 + 19 0 -7802.5462 0 -7802.5462 -8019.6245 34530.088 + 20 0 -7802.5964 0 -7802.5964 -7505.945 34519.711 + 21 0 -7802.6434 0 -7802.6434 -6991.2543 34509.335 + 22 0 -7802.687 0 -7802.687 -6475.5513 34498.961 + 23 0 -7802.7272 0 -7802.7272 -5958.8344 34488.59 + 24 0 -7802.7641 0 -7802.7641 -5441.1024 34478.221 + 25 0 -7802.7977 0 -7802.7977 -4922.354 34467.853 + 26 0 -7802.8278 0 -7802.8278 -4402.5878 34457.488 + 27 0 -7802.8546 0 -7802.8546 -3881.8024 34447.125 + 28 0 -7802.878 0 -7802.878 -3359.9966 34436.764 + 29 0 -7802.8981 0 -7802.8981 -2837.1689 34426.405 + 30 0 -7802.9147 0 -7802.9147 -2313.3181 34416.048 + 31 0 -7802.928 0 -7802.928 -1788.4427 34405.693 + 32 0 -7802.9378 0 -7802.9378 -1262.5414 34395.34 + 33 0 -7802.9443 0 -7802.9443 -735.61295 34384.99 + 34 0 -7802.9473 0 -7802.9473 -207.6559 34374.641 + 35 0 -7802.9476 0 -7802.9476 0.90227419 34370.559 + 36 0 -7802.9476 0 -7802.9476 0.99992446 34370.557 +Loop time of 0.142744 on 1 procs for 36 steps with 2048 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -7800.9628521055 -7802.94781441221 -7802.94781442797 + Force two-norm initial, final = 1144.4464 4.8784902e-06 + Force max component initial, final = 1144.4464 4.8784902e-06 + Final line search alpha, max atom move = 0.015845171 7.7300512e-08 + Iterations, force evaluations = 36 38 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13461 | 0.13461 | 0.13461 | 0.0 | 94.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0012706 | 0.0012706 | 0.0012706 | 0.0 | 0.89 +Output | 0.00066993 | 0.00066993 | 0.00066993 | 0.0 | 0.47 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006191 | | | 4.34 + +Nlocal: 2048.00 ave 2048 max 2048 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10147.0 ave 10147 max 10147 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 567296.0 ave 567296 max 567296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 567296 +Ave neighs/atom = 277.00000 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix boxmin +minimize 1.0e-8 1.0e-10 10000 100000 +Per MPI rank memory allocation (min/avg/max) = 6.601 | 6.601 | 6.601 Mbytes +Step Temp E_pair E_mol TotEng Press + 36 0 -7802.9476 0 -7802.9476 0.99992446 + 37 0 -7802.9476 0 -7802.9476 0.99992446 +Loop time of 0.0105782 on 1 procs for 1 steps with 2048 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -7802.94759154184 -7802.94759154184 -7802.94759154185 + Force two-norm initial, final = 4.7040841e-12 1.3779243e-12 + Force max component initial, final = 1.1096422e-13 4.1164848e-14 + Final line search alpha, max atom move = 1.0000000 4.1164848e-14 + Iterations, force evaluations = 1 2 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.010394 | 0.010394 | 0.010394 | 0.0 | 98.25 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.6608e-05 | 8.6608e-05 | 8.6608e-05 | 0.0 | 0.82 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.804e-05 | | | 0.93 + +Nlocal: 2048.00 ave 2048 max 2048 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10147.0 ave 10147 max 10147 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 567296.0 ave 567296 max 567296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 567296 +Ave neighs/atom = 277.00000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/src/pair_smatb.h b/src/pair_smatb.h index a18392fab1..967a46327f 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -11,7 +11,11 @@ See the README file in the top-level LAMMPS directory. This style is written by Daniele Rapetti (iximiel@gmail.com) - ------------------------------------------------------------------------- */ +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 8d31a7d047..e8b29d5303 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -11,7 +11,11 @@ See the README file in the top-level LAMMPS directory. This pair style is written by Daniele Rapetti (iximiel@gmail.com) - ------------------------------------------------------------------------- */ +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off From a759987515c3ba6c3adf9e16a905f43c2c3a1648 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:31:21 +0100 Subject: [PATCH 024/343] added examples --- examples/smatb/in.smatbNP | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/smatb/in.smatbNP b/examples/smatb/in.smatbNP index 9a03a3d994..5ccd9c8efb 100644 --- a/examples/smatb/in.smatbNP +++ b/examples/smatb/in.smatbNP @@ -29,10 +29,10 @@ timestep 0.005 #dump 2 all image 10 image.*.jpg element element & # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C +#dump_modify 2 pad 3 element Ag Cu #dump 3 all movie 10 movie.mpg element element & # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C +#dump_modify 3 pad 3 element Ag Cu run 10000 \ No newline at end of file From 4646671e700380883bfb196af56958fb6c745fe6 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:32:39 +0100 Subject: [PATCH 025/343] added examples --- examples/smatb/{in.smatbNP => in.smatbAgCuPancake} | 0 examples/smatb/{in.smatb.BulkFCC => in.smatbBulkFCC} | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename examples/smatb/{in.smatbNP => in.smatbAgCuPancake} (100%) rename examples/smatb/{in.smatb.BulkFCC => in.smatbBulkFCC} (100%) diff --git a/examples/smatb/in.smatbNP b/examples/smatb/in.smatbAgCuPancake similarity index 100% rename from examples/smatb/in.smatbNP rename to examples/smatb/in.smatbAgCuPancake diff --git a/examples/smatb/in.smatb.BulkFCC b/examples/smatb/in.smatbBulkFCC similarity index 100% rename from examples/smatb/in.smatb.BulkFCC rename to examples/smatb/in.smatbBulkFCC From c918b6fbccdb7601d924a430456c43c7e631cb04 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:36:38 +0100 Subject: [PATCH 026/343] removed example dump file --- examples/smatb/dump.smatb | 8600 ------------------------------------- 1 file changed, 8600 deletions(-) delete mode 100644 examples/smatb/dump.smatb diff --git a/examples/smatb/dump.smatb b/examples/smatb/dump.smatb deleted file mode 100644 index 7e046da126..0000000000 --- a/examples/smatb/dump.smatb +++ /dev/null @@ -1,8600 +0,0 @@ -ITEM: TIMESTEP -50 -ITEM: NUMBER OF ATOMS -34 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -ITEM: ATOMS id type xs ys zs -6 1 0.370674 0.420404 0.47149 -14 1 0.460672 0.41852 0.432087 -11 1 0.639652 0.504553 0.436168 -21 1 0.540601 0.374123 0.443148 -24 1 0.60701 0.421969 0.486349 -25 1 0.566436 0.459227 0.413766 -32 2 0.519564 0.437082 0.49495 -34 2 0.56935 0.500032 0.491838 -9 1 0.414161 0.497752 0.432411 -10 1 0.374355 0.574559 0.469254 -12 1 0.490502 0.499703 0.37824 -17 1 0.473407 0.578249 0.422754 -33 2 0.497297 0.503375 0.458739 -16 1 0.561339 0.560137 0.419936 -18 1 0.616909 0.575654 0.489699 -19 1 0.537545 0.642161 0.455445 -31 2 0.524729 0.566645 0.49895 -2 1 0.473742 0.420536 0.579327 -4 1 0.450202 0.371666 0.506856 -8 1 0.380988 0.421172 0.560588 -15 1 0.418899 0.498224 0.583519 -29 2 0.437456 0.457696 0.509079 -3 1 0.647934 0.491881 0.524905 -7 1 0.572877 0.44522 0.568745 -22 1 0.539329 0.366444 0.529206 -27 1 0.516313 0.492195 0.622096 -28 2 0.500476 0.497512 0.54372 -1 1 0.393266 0.591305 0.55498 -13 1 0.491759 0.576225 0.582494 -23 1 0.46575 0.63209 0.510436 -26 1 0.358202 0.500111 0.514116 -30 2 0.442022 0.540367 0.508884 -5 1 0.562491 0.628751 0.540272 -20 1 0.580384 0.535563 0.568062 -ITEM: TIMESTEP -100 -ITEM: NUMBER OF ATOMS -34 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -ITEM: ATOMS id type xs ys zs -6 1 0.38339 0.422514 0.460344 -14 1 0.467869 0.426074 0.418963 -11 1 0.634436 0.500782 0.447058 -21 1 0.539342 0.362255 0.443072 -24 1 0.607019 0.415614 0.482631 -25 1 0.55882 0.450103 0.40875 -32 2 0.519299 0.429345 0.495615 -34 2 0.563509 0.494955 0.493034 -9 1 0.405032 0.503658 0.42847 -10 1 0.382581 0.595449 0.471204 -12 1 0.473409 0.505357 0.369208 -17 1 0.465713 0.575128 0.424116 -33 2 0.49519 0.499776 0.452295 -16 1 0.553464 0.544388 0.413497 -18 1 0.609785 0.576555 0.49559 -19 1 0.544303 0.628478 0.452246 -31 2 0.520913 0.564184 0.502711 -2 1 0.481821 0.422776 0.577365 -4 1 0.455293 0.371965 0.500427 -8 1 0.394209 0.422927 0.559961 -15 1 0.433952 0.498902 0.589708 -29 2 0.445526 0.460858 0.500881 -3 1 0.642587 0.498426 0.536451 -7 1 0.57173 0.442976 0.566743 -22 1 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-ITEM: ATOMS id type xs ys zs -6 1 0.37963 0.425224 0.464624 -14 1 0.465316 0.421947 0.423634 -11 1 0.640153 0.495882 0.432425 -21 1 0.535603 0.360033 0.454859 -24 1 0.602336 0.413551 0.482868 -25 1 0.553619 0.446818 0.412929 -32 2 0.5201 0.433105 0.498833 -34 2 0.570134 0.499315 0.490623 -9 1 0.413746 0.506632 0.436245 -10 1 0.380064 0.590256 0.471545 -12 1 0.481405 0.506821 0.375115 -17 1 0.464965 0.586599 0.428656 -33 2 0.494561 0.501177 0.456729 -16 1 0.5581 0.538987 0.407568 -18 1 0.606491 0.576339 0.484863 -19 1 0.540144 0.634853 0.457332 -31 2 0.523698 0.565102 0.494906 -2 1 0.480445 0.42596 0.579585 -4 1 0.449363 0.373429 0.499536 -8 1 0.390355 0.42522 0.553828 -15 1 0.432917 0.503125 0.589959 -29 2 0.441783 0.460946 0.504695 -3 1 0.647053 0.481317 0.526333 -7 1 0.577756 0.4448 0.565506 -22 1 0.537068 0.362471 0.542401 -27 1 0.52694 0.492921 0.62524 -28 2 0.502338 0.501364 0.541346 -1 1 0.394496 0.585836 0.563247 -13 1 0.481699 0.57649 0.584806 -23 1 0.460134 0.630867 0.505452 -26 1 0.364443 0.512817 0.515976 -30 2 0.445487 0.547838 0.506843 -5 1 0.552561 0.628144 0.548219 -20 1 0.584328 0.54742 0.570819 From fc13c95c85cade7a63bbf20337d731615e60d2e1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Mon, 24 Jan 2022 20:55:28 +0100 Subject: [PATCH 027/343] tweaks and bugs --- src/create_atoms.cpp | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 1304e2c818..9aeba20fe7 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -793,6 +793,7 @@ void CreateAtoms::add_random() } // if triclinic, coord is now in lamda units + if (coord[0] >= sublo[0] && coord[0] < subhi[0] && coord[1] >= sublo[1] && coord[1] < subhi[1] && coord[2] >= sublo[2] && coord[2] < subhi[2]) { @@ -968,12 +969,18 @@ void CreateAtoms::loop_lattice(int action) x[1] = j + basis[m][1]; x[2] = k + basis[m][2]; + // convert from lattice coords to box coords + domain->lattice->lattice2box(x[0],x[1],x[2]); + + // if a region was specified, test if atom is in it if (style == REGION && - !domain->regions[nregion]->match(xone[0],xone[1],xone[2])) + !domain->regions[nregion]->match(x[0],x[1],x[2])) continue; + // if variable test specified, eval variable + if (varflag && vartest(x) == 0) continue; @@ -985,6 +992,7 @@ void CreateAtoms::loop_lattice(int action) } } + // test if atom/molecule position is in my subbox if (excludeflag) { if (mode == ATOM) { //TODO check fox x... if not OK: continue; @@ -1007,7 +1015,7 @@ void CreateAtoms::loop_lattice(int action) } if (triclinic) { - domain->x2lamda(xone,lamda); + domain->x2lamda(x,lamda); coord = lamda; } else coord = x; From 1b6f850d4278b775bbe073e67b75b3045c0cf686 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 1 Feb 2022 00:17:21 +0100 Subject: [PATCH 028/343] Prepared for implementation --- src/create_atoms.cpp | 142 ++++++++++++------------------------------- src/create_atoms.h | 1 - 2 files changed, 38 insertions(+), 105 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 9aeba20fe7..15736b6d3f 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -14,6 +14,7 @@ /* ---------------------------------------------------------------------- Contributing author (ratio and subset) : Jake Gissinger (U Colorado) + Contributing author (exclude) : Eugen Rozic (Institute Ruder Boskovic) ------------------------------------------------------------------------- */ #include "create_atoms.h" @@ -45,7 +46,6 @@ using namespace MathConst; #define BIG 1.0e30 #define EPSILON 1.0e-6 #define LB_FACTOR 1.1 -#define MAX_RANDOM_TRIES 1000 enum{BOX,REGION,SINGLE,RANDOM}; enum{ATOM,MOLECULE}; @@ -113,7 +113,9 @@ void CreateAtoms::command(int narg, char **arg) style = RANDOM; if (narg < 5) error->all(FLERR,"Illegal create_atoms command"); nrandom = utils::inumeric(FLERR,arg[2],false,lmp); + if (nrandom < 0) error->all(FLERR,"Illegal create_atoms command"); seed = utils::inumeric(FLERR,arg[3],false,lmp); + if (seed <= 0) error->all(FLERR,"Illegal create_atoms command"); if (strcmp(arg[4],"NULL") == 0) nregion = -1; else { nregion = domain->find_region(arg[4]); @@ -129,19 +131,16 @@ void CreateAtoms::command(int narg, char **arg) int scaleflag = 1; remapflag = 0; - rotateflag = 0; mode = ATOM; int molseed; + ranmol = nullptr; varflag = 0; vstr = xstr = ystr = zstr = nullptr; - quatone[0] = quatone[1] = quatone[2] = 0.0; + quatone[0] = quatone[1] = quatone[2] = quatone[3] = 0.0; subsetflag = NONE; int subsetseed; excludeflag = 0; - if (style == RANDOM) - maxtries = MAX_RANDOM_TRIES; - else - maxtries = 1; + maxtries = 1; nbasis = domain->lattice->nbasis; basistype = new int[nbasis]; @@ -184,15 +183,6 @@ void CreateAtoms::command(int narg, char **arg) vstr = utils::strdup(arg[iarg+1]); varflag = 1; iarg += 2; - } else if (strcmp(arg[iarg],"exclude") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - exclude_cutoff = force->numeric(FLERR,arg[iarg+1]); - excludeflag = 1; - iarg += 2; - } else if (strcmp(arg[iarg],"maxtries") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - maxtries = force->numeric(FLERR,arg[iarg+1]); - iarg += 2; } else if (strcmp(arg[iarg],"set") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); if (strcmp(arg[iarg+1],"x") == 0) { @@ -207,8 +197,6 @@ void CreateAtoms::command(int narg, char **arg) } else error->all(FLERR,"Illegal create_atoms command"); iarg += 3; } else if (strcmp(arg[iarg],"rotate") == 0) { - if (style == RANDOM) - error->all(FLERR,"Cannot use create_atoms rotate with random style"); if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command"); double thetaone; double axisone[3]; @@ -222,7 +210,6 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR,"Invalid create_atoms rotation vector for 2d model"); MathExtra::norm3(axisone); MathExtra::axisangle_to_quat(axisone,thetaone,quatone); - rotateflag = 1; iarg += 5; } else if (strcmp(arg[iarg],"ratio") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); @@ -240,23 +227,21 @@ void CreateAtoms::command(int narg, char **arg) if (nsubset <= 0 || subsetseed <= 0) error->all(FLERR,"Illegal create_atoms command"); iarg += 3; + } else if (strcmp(arg[iarg],"exclude") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); + exclude_cutoff = force->numeric(FLERR,arg[iarg+1]); + maxtries = force->numeric(FLERR,arg[iarg+2]); + excludeflag = 1; + iarg += 3; } else error->all(FLERR,"Illegal create_atoms command"); } - // error checks + // error checks and further setup for mode = MOLECULE - if (mode == ATOM && (ntype <= 0 || ntype > atom->ntypes)) - 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"); - } - - // error check and further setup for mode = MOLECULE - - ranmol = nullptr; - if (mode == MOLECULE) { + if (mode == ATOM) { + 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) @@ -268,16 +253,13 @@ void CreateAtoms::command(int narg, char **arg) "Create_atoms molecule has atom IDs, but system does not"); onemol->check_attributes(0); - // create_atoms uses geoemetric center of molecule for insertion - + // create_atoms uses geometric center of molecule for insertion onemol->compute_center(); // molecule random number generator, different for each proc + ranmol = new RanMars(lmp, molseed+me); - ranmol = new RanMars(lmp,molseed+me); - - // a bit of memory for molecule creation tries - + // a bit of memory for tries to create molecules (if exclude/maxtries) memory->create(temp_mol_coords, natoms, 3, "create_atoms:temp_mol_coords"); } @@ -605,7 +587,6 @@ void CreateAtoms::command(int narg, char **arg) if (atom->molecular == Atom::MOLECULAR && onemol->bondflag && !onemol->specialflag) { Special special(lmp); special.build(); - } } @@ -656,35 +637,6 @@ void CreateAtoms::add_single() //TODO varflag ?? - if (mode == MOLECULE) { - if (rotateflag) { - gen_mol_coords(xone, quatone); - } else { - gen_mol_coords(xone); //random rotation - } - } - - if (excludeflag) { - if (mode == ATOM) { - //TODO check for xone... - // if not OK: - // error->all(FLERR, "Couldn't create atom at the given coordinates") - } else { - int tries = 1; - if (rotateflag) - tries = maxtries; //because nothing will change in subsequent tries - while (1) { - //TODO check for each temp_mol_coord... - // if OK: break; - // else: tries++; - if (tries > maxtries) - error->all(FLERR, "Couldn't create molecule at the given coordinates") - else - gen_mol_coords(xone); - } - } - } - // if atom/molecule is in my subbox, create it if (coord[0] >= sublo[0] && coord[0] < subhi[0] && @@ -693,6 +645,7 @@ void CreateAtoms::add_single() if (mode == ATOM) { atom->avec->create_atom(ntype, xone); } else { + gen_mol_coords(xone, quatone); create_mol(); } } @@ -769,7 +722,7 @@ void CreateAtoms::add_random() continue; if (mode == MOLECULE) - gen_mol_coords(xone); //"rotate" is incompatible with "random" + gen_mol_coords(xone, quatone); if (excludeflag) { if (mode == ATOM) { @@ -984,36 +937,6 @@ void CreateAtoms::loop_lattice(int action) if (varflag && vartest(x) == 0) continue; - if (mode == MOLECULE) { - if (rotateflag) { - gen_mol_coords(x, quatone); //give all mols in lattice the same orientation - } else { - gen_mol_coords(x); //random orientation - } - } - - // test if atom/molecule position is in my subbox - if (excludeflag) { - if (mode == ATOM) { - //TODO check fox x... if not OK: continue; - } else { - int tries = 1; - if (rotateflag) - tries = maxtries; //because nothing will change in subsequent tries - while (1) { - //TODO check for each temp_mol_coord... - // if OK: break; - // else: tries++; - if (tries > maxtries) - break; - else - gen_mol_coords(x); - } - if (tries > maxtries) - continue; - } - } - if (triclinic) { domain->x2lamda(x,lamda); coord = lamda; @@ -1031,6 +954,7 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m],x); } else { + gen_mol_coords(x, quatone); create_mol(); } } else if (action == COUNT) { @@ -1039,6 +963,7 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m],x); } else { + gen_mol_coords(x, quatone); create_mol(); } } @@ -1058,12 +983,16 @@ void CreateAtoms::loop_lattice(int action) void CreateAtoms::gen_mol_coords(double *center, double *quat_user) { double quat[4], rotmat[3][3]; + int randrot = 1; if (quat_user) { - quat[0] = quat_user[0]; - quat[1] = quat_user[1]; - quat[2] = quat_user[2]; - quat[3] = quat_user[3]; - } else { + for (int i=0; i<4; i++) { + if (quat_user[i] != 0) { + randrot = 0; + break; + } + } + } + if (randrot) { if (domain->dimension == 3) { r[0] = ranmol->uniform() - 0.5; r[1] = ranmol->uniform() - 0.5; @@ -1075,6 +1004,11 @@ void CreateAtoms::gen_mol_coords(double *center, double *quat_user) } double theta = ranmol->uniform() * MY_2PI; MathExtra::axisangle_to_quat(r, theta, quat); + } else { + quat[0] = quat_user[0]; + quat[1] = quat_user[1]; + quat[2] = quat_user[2]; + quat[3] = quat_user[3]; } onemol->quat_external = quat; MathExtra::quat_to_mat(quat, rotmat); diff --git a/src/create_atoms.h b/src/create_atoms.h index 6ff95f9b1a..7fd15e1e16 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -33,7 +33,6 @@ class CreateAtoms : public Command { int me, nprocs; int ntype, style, mode, nregion, nbasis, nrandom, seed; int remapflag; - int rotateflag; int maxtries; int excludeflag; double exclude_cutoff; From 1da12feafcb0cdd0fd309883a6d1c1fd6644a2f5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 1 Feb 2022 00:46:15 +0100 Subject: [PATCH 029/343] Prepared for implementation of exclude - maxtries returned as separate option - errors for incompatible options (var with single + new) --- src/create_atoms.cpp | 26 +++++++++++++++++++------- 1 file changed, 19 insertions(+), 7 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 15736b6d3f..e2b5b1f065 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing author (ratio and subset) : Jake Gissinger (U Colorado) - Contributing author (exclude) : Eugen Rozic (Institute Ruder Boskovic) + Contributing author (exclude and maxtries) : Eugen Rozic (IRB, Zagreb) ------------------------------------------------------------------------- */ #include "create_atoms.h" @@ -46,6 +46,7 @@ using namespace MathConst; #define BIG 1.0e30 #define EPSILON 1.0e-6 #define LB_FACTOR 1.1 +#define DEFAULT_MAXTRIES 1000 enum{BOX,REGION,SINGLE,RANDOM}; enum{ATOM,MOLECULE}; @@ -140,7 +141,7 @@ void CreateAtoms::command(int narg, char **arg) subsetflag = NONE; int subsetseed; excludeflag = 0; - maxtries = 1; + maxtries = DEFAULT_MAXTRIES; nbasis = domain->lattice->nbasis; basistype = new int[nbasis]; @@ -178,6 +179,8 @@ void CreateAtoms::command(int narg, char **arg) else error->all(FLERR,"Illegal create_atoms command"); 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 (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); delete [] vstr; vstr = utils::strdup(arg[iarg+1]); @@ -228,11 +231,22 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR,"Illegal create_atoms command"); iarg += 3; } else if (strcmp(arg[iarg],"exclude") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); + if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " + "'exclude' can only be combined with 'random' style!"); + if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); exclude_cutoff = force->numeric(FLERR,arg[iarg+1]); - maxtries = force->numeric(FLERR,arg[iarg+2]); + if (exclude_cutoff <= 0) + error->all(FLERR,"Illegal create_atoms command"); excludeflag = 1; - iarg += 3; + iarg += 2; + } else if (strcmp(arg[iarg],"maxtries") == 0) { + if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " + "'maxtries' can only be combined with 'random' style!"); + if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); + maxtries = force->numeric(FLERR,arg[iarg+1]); + if (maxtries <= 0) + error->all(FLERR,"Illegal create_atoms command"); + iarg += 2; } else error->all(FLERR,"Illegal create_atoms command"); } @@ -635,8 +649,6 @@ void CreateAtoms::add_single() coord = lamda; } else coord = xone; - //TODO varflag ?? - // if atom/molecule is in my subbox, create it if (coord[0] >= sublo[0] && coord[0] < subhi[0] && From b06d4a33006dd483f682ff0fb8a59aa4e54be273 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 3 Feb 2022 21:58:14 +0100 Subject: [PATCH 030/343] exclude_cutoff to exclude_radius --- src/create_atoms.cpp | 50 +++++++++++++++++++++++++++++++------------- src/create_atoms.h | 2 +- 2 files changed, 36 insertions(+), 16 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index e2b5b1f065..f19b7f1cfc 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing author (ratio and subset) : Jake Gissinger (U Colorado) - Contributing author (exclude and maxtries) : Eugen Rozic (IRB, Zagreb) + Contributing author (maxtries & exclude) : Eugen Rozic (IRB, Zagreb) ------------------------------------------------------------------------- */ #include "create_atoms.h" @@ -230,15 +230,6 @@ void CreateAtoms::command(int narg, char **arg) if (nsubset <= 0 || subsetseed <= 0) error->all(FLERR,"Illegal create_atoms command"); iarg += 3; - } else if (strcmp(arg[iarg],"exclude") == 0) { - if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " - "'exclude' can only be combined with 'random' style!"); - if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - exclude_cutoff = force->numeric(FLERR,arg[iarg+1]); - if (exclude_cutoff <= 0) - error->all(FLERR,"Illegal create_atoms command"); - excludeflag = 1; - iarg += 2; } else if (strcmp(arg[iarg],"maxtries") == 0) { if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " "'maxtries' can only be combined with 'random' style!"); @@ -247,6 +238,15 @@ void CreateAtoms::command(int narg, char **arg) if (maxtries <= 0) error->all(FLERR,"Illegal create_atoms command"); iarg += 2; + } else if (strcmp(arg[iarg],"exclude") == 0) { + if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " + "'exclude' can only be combined with 'random' style!"); + if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); + exclude_radius = force->numeric(FLERR,arg[iarg+1]); + if (exclude_radius <= 0) + error->all(FLERR,"Illegal create_atoms command"); + excludeflag = 1; + iarg += 2; } else error->all(FLERR,"Illegal create_atoms command"); } @@ -673,6 +673,17 @@ void CreateAtoms::add_random() double lamda[3],*coord; double *boxlo,*boxhi; + if (excludeflag) { + int nlocal = atom->nlocal; + double **x = atom->x; + double delx, dely, delz, distsq; + double excut = exclude_radius; + // exclude option takes into account the radius of the molecule + // but not the radius of a single atom (even if it is defined) + if (mode == MOLECULE) excut += onemol->molradius; + double excutsq = exclude_radius*exclude_radius; + } + // random number generator, same for all procs // warm up the generator 30x to avoid correlations in first-particle // positions if runs are repeated with consecutive seeds @@ -708,7 +719,9 @@ void CreateAtoms::add_random() } // generate random positions for each new atom/molecule within bounding box - // iterate until atom is within region, variable, and triclinic simulation box + // iterate until atom is within region, variable, triclinic simulation box + // and outside the exclusion area of other atoms, or if maximum number + // of attempts (maxtries) have been exceeded for any atom/molecule. // if final atom position is in my subbox, create it if (xlo > xhi || ylo > yhi || zlo > zhi) @@ -737,11 +750,18 @@ void CreateAtoms::add_random() gen_mol_coords(xone, quatone); if (excludeflag) { - if (mode == ATOM) { - //TODO check fox xone... if not OK: continue; - } else { - //TODO check for each temp_mol_coord... if not OK: continue; + int reject = 0; + for (int i = 0; i < nlocal; i++){ + delx = xone[0] - x[i][0]; + dely = xone[1] - x[i][1]; + delz = xone[2] - x[i][2]; + distsq = delx*delx + dely*dely + delz*delz; + if (distsq < excutsq){ + reject = 1; + break; + } } + if (reject) continue; } if (triclinic) { diff --git a/src/create_atoms.h b/src/create_atoms.h index 7fd15e1e16..1906497dab 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -35,7 +35,7 @@ class CreateAtoms : public Command { int remapflag; int maxtries; int excludeflag; - double exclude_cutoff; + double exclude_radius; int subsetflag; bigint nsubset; double subsetfrac; From 330dd6a7a80d65fee202fd8855d80e7ec9ca5841 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 3 Feb 2022 23:18:51 +0100 Subject: [PATCH 031/343] Documentation update for maxtries & exclude --- doc/src/create_atoms.rst | 39 +++++++++++++++++++++++++++++++-------- 1 file changed, 31 insertions(+), 8 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index d10498baf2..44db3a8661 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -30,7 +30,7 @@ Syntax .. parsed-literal:: - *mol* value = template-ID seed + *mol* values = template-ID seed template-ID = ID of molecule template specified in a separate :doc:`molecule ` command seed = random # seed (positive integer) *basis* values = M itype @@ -50,6 +50,8 @@ Syntax *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule + *maxtries* value = N = number of tries (for a single particle) before failure + *exclude* value = radius = radius of exclusion area around existing atoms *units* value = *lattice* or *box* *lattice* = the geometry is defined in lattice units *box* = the geometry is defined in simulation box units @@ -64,6 +66,7 @@ Examples create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos + create_atoms 2 random 50 12345 NULL maxtries 10 exclude 2.0 Description """"""""""" @@ -128,10 +131,11 @@ outside a geometric boundary. .. note:: - Particles generated by the *random* style will typically be - highly overlapped which will cause many interatomic potentials to - compute large energies and forces. Thus you should either perform an - :doc:`energy minimization ` or run dynamics with :doc:`fix nve/limit ` to equilibrate such a system, before + Particles generated by the *random* style (without the *exclude* keyword) + will typically be highly overlapped which will cause many interatomic + potentials to compute large energies and forces. Thus you should either + perform an :doc:`energy minimization ` or run dynamics with + :doc:`fix nve/limit ` to equilibrate such a system, before running normal dynamics. Note that this command adds particles to those that already exist. @@ -147,8 +151,9 @@ solvated with a surrounding box of water molecules. In all these cases, care should be taken to insure that new atoms do not overlap existing atoms inappropriately, especially if molecules -are being added. The :doc:`delete_atoms ` command can be -used to remove overlapping atoms or molecules. +are being added. For this reason the *exclude* keyword is provided, +also the :doc:`delete_atoms ` command can be used to remove +overlapping atoms or molecules. .. note:: @@ -291,6 +296,24 @@ 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 *maxtries* keyword limits the number of tries to generate coordinates +for a new particle that satisfies all requirements (region, var, exclude, +...) before the command fails. This keyword is available only with the +*random* style and the default number of tries is 1000 per particle. The +use of this keyword is recommended when using the *exclude* keyword, +otherwise it is usually not necessary (but can be useful). + +The *exclude* keyword can be used with the *random* style (and only the +*random* style) to prevent the newly created particles overlapping or being +created too close to others. When the particles being created are **single +atoms** the *radius* parameter passed with the keyword denotes the distance +between particle locations/centers, meaning that all new atoms will be created +at locations not closer than *radius* from the location of any other atom in +the system. When the particles being created are **molecules** the molecule +radius is taken into account so that all new molecules will be created +at locations not closer than (*radius* + molecule radius) from the location +of any existing atom in the system. + The *units* keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the *single* style. A *box* value selects standard distance units as defined by @@ -373,4 +396,4 @@ 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, and *units* = lattice. +random, *maxtries* = 1000, and *units* = lattice. From 78cf0365e6d833023b9afd218bf8a3e3640a8d9f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 8 Feb 2022 02:13:42 +0100 Subject: [PATCH 032/343] bugfixes --- src/create_atoms.cpp | 24 +++++++++++++----------- 1 file changed, 13 insertions(+), 11 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index f19b7f1cfc..c4c19d2689 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -234,7 +234,7 @@ void CreateAtoms::command(int narg, char **arg) if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " "'maxtries' can only be combined with 'random' style!"); if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - maxtries = force->numeric(FLERR,arg[iarg+1]); + maxtries = utils::inumeric(FLERR,arg[iarg+1],false, lmp); if (maxtries <= 0) error->all(FLERR,"Illegal create_atoms command"); iarg += 2; @@ -242,7 +242,7 @@ void CreateAtoms::command(int narg, char **arg) if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " "'exclude' can only be combined with 'random' style!"); if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - exclude_radius = force->numeric(FLERR,arg[iarg+1]); + exclude_radius = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (exclude_radius <= 0) error->all(FLERR,"Illegal create_atoms command"); excludeflag = 1; @@ -253,7 +253,7 @@ void CreateAtoms::command(int narg, char **arg) // error checks and further setup for mode = MOLECULE if (mode == ATOM) { - if (ntype <= 0 || ntype > atom->ntypes)) + if (ntype <= 0 || ntype > atom->ntypes) error->all(FLERR,"Invalid atom type in create_atoms command"); } else if (mode == MOLECULE) { if (onemol->xflag == 0) @@ -274,7 +274,7 @@ void CreateAtoms::command(int narg, char **arg) ranmol = new RanMars(lmp, molseed+me); // a bit of memory for tries to create molecules (if exclude/maxtries) - memory->create(temp_mol_coords, natoms, 3, "create_atoms:temp_mol_coords"); + memory->create(temp_mol_coords, onemol->natoms, 3, "create_atoms:temp_mol_coords"); } ranlatt = nullptr; @@ -673,15 +673,17 @@ void CreateAtoms::add_random() double lamda[3],*coord; double *boxlo,*boxhi; + // stuff needed for the exclude option + int nlocal = atom->nlocal; + double **x = atom->x; + double delx, dely, delz, distsq; + double excut, excutsq; if (excludeflag) { - int nlocal = atom->nlocal; - double **x = atom->x; - double delx, dely, delz, distsq; - double excut = exclude_radius; + excut = exclude_radius; // exclude option takes into account the radius of the molecule // but not the radius of a single atom (even if it is defined) if (mode == MOLECULE) excut += onemol->molradius; - double excutsq = exclude_radius*exclude_radius; + excutsq = excut*excut; } // random number generator, same for all procs @@ -1014,7 +1016,7 @@ void CreateAtoms::loop_lattice(int action) ------------------------------------------------------------------------- */ void CreateAtoms::gen_mol_coords(double *center, double *quat_user) { - double quat[4], rotmat[3][3]; + double r[3], quat[4], rotmat[3][3]; int randrot = 1; if (quat_user) { for (int i=0; i<4; i++) { @@ -1062,7 +1064,7 @@ void CreateAtoms::create_mol() // reset in caller after all molecules created by all procs // pass add_molecule_atom an offset of 0 since don't know // max tag of atoms in previous molecules at this point - int natoms = onemol->natoms; + int n, natoms = onemol->natoms; for (int m = 0; m < natoms; m++) { atom->avec->create_atom(ntype+onemol->type[m], temp_mol_coords[m]); n = atom->nlocal - 1; From efa5db4c58199c6117558f1cbbc7379e167692b9 Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens Date: Wed, 9 Feb 2022 12:11:22 +0100 Subject: [PATCH 033/343] ELECTRODE package --- .gitlab-ci.yml | 38 + cmake/CMakeLists.txt | 8 +- cmake/Modules/Packages/INTEL.cmake | 4 + doc/src/Build_extras.rst | 35 + doc/src/Commands_fix.rst | 3 + doc/src/Commands_kspace.rst | 2 + doc/src/Packages_details.rst | 23 + doc/src/Packages_list.rst | 5 + doc/src/fix.rst | 3 + doc/src/fix_electrode_conp.rst | 100 + doc/src/fix_electrode_conq.rst | 61 + doc/src/fix_electrode_thermo.rst | 65 + doc/src/kspace_style.rst | 8 +- examples/electrode/check_amat/.gitignore | 2 + examples/electrode/check_amat/charged.data | 600 + .../electrode/check_amat/charged.settings | 17 + examples/electrode/check_amat/check.py | 12 + examples/electrode/check_amat/check.sh | 20 + examples/electrode/check_amat/onestep.in | 6 + examples/electrode/check_amat/twostep.in | 6 + examples/electrode/check_conq/.gitignore | 2 + examples/electrode/check_conq/cap.data | 4766 +++ examples/electrode/check_conq/cgil.settings | 19 + examples/electrode/check_conq/equal.in | 35 + .../electrode/check_conq/equal_intvars.in | 39 + examples/electrode/check_conq/p3m3dc.settings | 5 + examples/electrode/check_conq/ramp.in | 31 + .../electrode/check_equalstyle/.gitignore | 2 + examples/electrode/check_equalstyle/cap.data | 4766 +++ .../electrode/check_equalstyle/cgil.settings | 19 + examples/electrode/check_equalstyle/check.py | 20 + examples/electrode/check_equalstyle/check.sh | 22 + examples/electrode/check_equalstyle/const.in | 29 + examples/electrode/check_equalstyle/equal.in | 31 + .../check_equalstyle/p3m3dc.settings | 5 + examples/electrode/check_equalstyle/ramp.in | 31 + examples/electrode/check_etypes/.gitignore | 2 + examples/electrode/check_etypes/cap.data | 4766 +++ examples/electrode/check_etypes/cgil.settings | 19 + examples/electrode/check_etypes/check.py | 12 + examples/electrode/check_etypes/check.sh | 21 + examples/electrode/check_etypes/etypes.in | 31 + .../electrode/check_etypes/p3m3dc.settings | 5 + examples/electrode/check_etypes/ref.in | 31 + examples/electrode/check_ffield/.gitignore | 2 + examples/electrode/check_ffield/cap.data | 4766 +++ examples/electrode/check_ffield/cgil.settings | 21 + examples/electrode/check_ffield/check.py | 18 + examples/electrode/check_ffield/check.sh | 22 + examples/electrode/check_ffield/ffield.in | 29 + .../electrode/check_ffield/ffield_flip.in | 29 + examples/electrode/check_ffield/p3m.settings | 4 + .../electrode/check_ffield/p3m3dc.settings | 5 + examples/electrode/check_ffield/ref.in | 29 + examples/electrode/check_hybrid/.gitignore | 2 + examples/electrode/check_hybrid/cap.data | 4766 +++ examples/electrode/check_hybrid/cgil.settings | 17 + examples/electrode/check_hybrid/coul.in | 32 + examples/electrode/check_hybrid/hybrid.in | 37 + examples/electrode/check_hybrid/lj.in | 36 + .../electrode/check_hybrid/p3m3dc.settings | 5 + examples/electrode/check_hybrid/ref.in | 36 + examples/electrode/check_intel/.gitignore | 2 + examples/electrode/check_intel/cap.data | 4766 +++ examples/electrode/check_intel/cgil.settings | 23 + examples/electrode/check_intel/check.py | 12 + examples/electrode/check_intel/check.sh | 17 + .../electrode/check_intel/p3m3dc.settings | 5 + examples/electrode/check_intel/ref.in | 32 + examples/electrode/example/cap.data | 26110 ++++++++++++++++ examples/electrode/example/conp.in | 30 + examples/electrode/example/ew2d.settings | 4 + examples/electrode/example/ew3dc.settings | 4 + examples/electrode/example/mw.settings | 17 + examples/electrode/example/p3m3dc.settings | 5 + examples/electrode/test_cgil_2d3d/.gitignore | 4 + examples/electrode/test_cgil_2d3d/cap.data | 4766 +++ .../electrode/test_cgil_2d3d/cgil.settings | 19 + examples/electrode/test_cgil_2d3d/conp.in | 34 + .../electrode/test_cgil_2d3d/ew2d.settings | 4 + .../electrode/test_cgil_2d3d/ew3dc.settings | 4 + .../electrode/test_cgil_2d3d/p3m3dc.settings | 5 + examples/electrode/test_cgil_2d3d/runtests.sh | 10 + examples/electrode/thermo/.gitignore | 7 + examples/electrode/thermo/conp/control.inp | 131 + examples/electrode/thermo/flat/control.inp | 260 + examples/electrode/thermo/potential.inp | 27 + examples/electrode/thermo/rng.py | 7 + examples/electrode/thermo/sample.inp | 14853 +++++++++ examples/electrode/thermo/thermo/control.inp | 131 + src/ELECTRODE/Install.sh | 46 + src/ELECTRODE/boundary_correction.cpp | 95 + src/ELECTRODE/boundary_correction.h | 49 + src/ELECTRODE/electrode_accel_interface.cpp | 20 + src/ELECTRODE/electrode_accel_interface.h | 34 + src/ELECTRODE/electrode_kspace.h | 33 + src/ELECTRODE/electrode_matrix.cpp | 201 + src/ELECTRODE/electrode_matrix.h | 91 + src/ELECTRODE/electrode_vector.cpp | 206 + src/ELECTRODE/electrode_vector.h | 61 + src/ELECTRODE/ewald_electrode.cpp | 1157 + src/ELECTRODE/ewald_electrode.h | 116 + src/ELECTRODE/fix_electrode_conp.cpp | 1142 + src/ELECTRODE/fix_electrode_conp.h | 117 + src/ELECTRODE/fix_electrode_conq.cpp | 60 + src/ELECTRODE/fix_electrode_conq.h | 47 + src/ELECTRODE/fix_electrode_thermo.cpp | 110 + src/ELECTRODE/fix_electrode_thermo.h | 53 + src/ELECTRODE/pppm_electrode.cpp | 1657 + src/ELECTRODE/pppm_electrode.h | 272 + src/ELECTRODE/slab_2d.cpp | 165 + src/ELECTRODE/slab_2d.h | 30 + src/ELECTRODE/slab_dipole.cpp | 142 + src/ELECTRODE/slab_dipole.h | 30 + src/ELECTRODE/wire_dipole.cpp | 159 + src/ELECTRODE/wire_dipole.h | 30 + src/INTEL/electrode_accel_intel.cpp | 67 + src/INTEL/electrode_accel_intel.h | 37 + src/INTEL/fix_electrode_conp_intel.h | 47 + src/INTEL/fix_electrode_conq_intel.h | 47 + src/INTEL/fix_electrode_thermo_intel.h | 47 + src/INTEL/pppm_electrode_intel.cpp | 1066 + src/INTEL/pppm_electrode_intel.h | 111 + src/INTEL/pppm_intel.cpp | 13 + src/Makefile | 1 + src/kspace.cpp | 34 +- src/kspace.h | 5 +- unittest/force-styles/test_pair_style.cpp | 5 +- unittest/force-styles/tests/data.conp | 84 + unittest/force-styles/tests/in.conp | 24 + .../tests/kspace-ewald_conp_charge.yaml | 122 + .../tests/kspace-ewald_electrode_slab.yaml | 92 + .../tests/kspace-pppm_conp_charge.yaml | 122 + .../tests/kspace-pppm_electrode_slab.yaml | 90 + 134 files changed, 85002 insertions(+), 7 deletions(-) create mode 100644 .gitlab-ci.yml create mode 100644 doc/src/fix_electrode_conp.rst create mode 100644 doc/src/fix_electrode_conq.rst create mode 100644 doc/src/fix_electrode_thermo.rst create mode 100644 examples/electrode/check_amat/.gitignore create mode 100644 examples/electrode/check_amat/charged.data create mode 100644 examples/electrode/check_amat/charged.settings create mode 100755 examples/electrode/check_amat/check.py create mode 100755 examples/electrode/check_amat/check.sh create mode 100644 examples/electrode/check_amat/onestep.in create mode 100644 examples/electrode/check_amat/twostep.in create mode 100644 examples/electrode/check_conq/.gitignore create mode 100644 examples/electrode/check_conq/cap.data create mode 100644 examples/electrode/check_conq/cgil.settings create mode 100644 examples/electrode/check_conq/equal.in create mode 100644 examples/electrode/check_conq/equal_intvars.in create mode 100644 examples/electrode/check_conq/p3m3dc.settings create mode 100644 examples/electrode/check_conq/ramp.in create mode 100644 examples/electrode/check_equalstyle/.gitignore create mode 100644 examples/electrode/check_equalstyle/cap.data create mode 100644 examples/electrode/check_equalstyle/cgil.settings create mode 100755 examples/electrode/check_equalstyle/check.py create mode 100755 examples/electrode/check_equalstyle/check.sh create mode 100644 examples/electrode/check_equalstyle/const.in create mode 100644 examples/electrode/check_equalstyle/equal.in create mode 100644 examples/electrode/check_equalstyle/p3m3dc.settings create mode 100644 examples/electrode/check_equalstyle/ramp.in create mode 100644 examples/electrode/check_etypes/.gitignore create mode 100644 examples/electrode/check_etypes/cap.data create mode 100644 examples/electrode/check_etypes/cgil.settings create mode 100755 examples/electrode/check_etypes/check.py create mode 100755 examples/electrode/check_etypes/check.sh create mode 100644 examples/electrode/check_etypes/etypes.in create mode 100644 examples/electrode/check_etypes/p3m3dc.settings create mode 100644 examples/electrode/check_etypes/ref.in create mode 100644 examples/electrode/check_ffield/.gitignore create mode 100644 examples/electrode/check_ffield/cap.data create mode 100644 examples/electrode/check_ffield/cgil.settings create mode 100755 examples/electrode/check_ffield/check.py create mode 100755 examples/electrode/check_ffield/check.sh create mode 100644 examples/electrode/check_ffield/ffield.in create mode 100644 examples/electrode/check_ffield/ffield_flip.in create mode 100644 examples/electrode/check_ffield/p3m.settings create mode 100644 examples/electrode/check_ffield/p3m3dc.settings create mode 100644 examples/electrode/check_ffield/ref.in create mode 100644 examples/electrode/check_hybrid/.gitignore create mode 100644 examples/electrode/check_hybrid/cap.data create mode 100644 examples/electrode/check_hybrid/cgil.settings create mode 100644 examples/electrode/check_hybrid/coul.in create mode 100644 examples/electrode/check_hybrid/hybrid.in create mode 100644 examples/electrode/check_hybrid/lj.in create mode 100644 examples/electrode/check_hybrid/p3m3dc.settings create mode 100644 examples/electrode/check_hybrid/ref.in create mode 100644 examples/electrode/check_intel/.gitignore create mode 100644 examples/electrode/check_intel/cap.data create mode 100644 examples/electrode/check_intel/cgil.settings create mode 100755 examples/electrode/check_intel/check.py create mode 100755 examples/electrode/check_intel/check.sh create mode 100644 examples/electrode/check_intel/p3m3dc.settings create mode 100644 examples/electrode/check_intel/ref.in create mode 100644 examples/electrode/example/cap.data create mode 100644 examples/electrode/example/conp.in create mode 100644 examples/electrode/example/ew2d.settings create mode 100644 examples/electrode/example/ew3dc.settings create mode 100644 examples/electrode/example/mw.settings create mode 100644 examples/electrode/example/p3m3dc.settings create mode 100644 examples/electrode/test_cgil_2d3d/.gitignore create mode 100644 examples/electrode/test_cgil_2d3d/cap.data create mode 100644 examples/electrode/test_cgil_2d3d/cgil.settings create mode 100644 examples/electrode/test_cgil_2d3d/conp.in create mode 100644 examples/electrode/test_cgil_2d3d/ew2d.settings create mode 100644 examples/electrode/test_cgil_2d3d/ew3dc.settings create mode 100644 examples/electrode/test_cgil_2d3d/p3m3dc.settings create mode 100644 examples/electrode/test_cgil_2d3d/runtests.sh create mode 100644 examples/electrode/thermo/.gitignore create mode 100644 examples/electrode/thermo/conp/control.inp create mode 100644 examples/electrode/thermo/flat/control.inp create mode 100644 examples/electrode/thermo/potential.inp create mode 100755 examples/electrode/thermo/rng.py create mode 100644 examples/electrode/thermo/sample.inp create mode 100644 examples/electrode/thermo/thermo/control.inp create mode 100755 src/ELECTRODE/Install.sh create mode 100644 src/ELECTRODE/boundary_correction.cpp create mode 100644 src/ELECTRODE/boundary_correction.h create mode 100644 src/ELECTRODE/electrode_accel_interface.cpp create mode 100644 src/ELECTRODE/electrode_accel_interface.h create mode 100644 src/ELECTRODE/electrode_kspace.h create mode 100644 src/ELECTRODE/electrode_matrix.cpp create mode 100644 src/ELECTRODE/electrode_matrix.h create mode 100644 src/ELECTRODE/electrode_vector.cpp create mode 100644 src/ELECTRODE/electrode_vector.h create mode 100644 src/ELECTRODE/ewald_electrode.cpp create mode 100644 src/ELECTRODE/ewald_electrode.h create mode 100644 src/ELECTRODE/fix_electrode_conp.cpp create mode 100644 src/ELECTRODE/fix_electrode_conp.h create mode 100644 src/ELECTRODE/fix_electrode_conq.cpp create mode 100644 src/ELECTRODE/fix_electrode_conq.h create mode 100644 src/ELECTRODE/fix_electrode_thermo.cpp create mode 100644 src/ELECTRODE/fix_electrode_thermo.h create mode 100644 src/ELECTRODE/pppm_electrode.cpp create mode 100644 src/ELECTRODE/pppm_electrode.h create mode 100644 src/ELECTRODE/slab_2d.cpp create mode 100644 src/ELECTRODE/slab_2d.h create mode 100644 src/ELECTRODE/slab_dipole.cpp create mode 100644 src/ELECTRODE/slab_dipole.h create mode 100644 src/ELECTRODE/wire_dipole.cpp create mode 100644 src/ELECTRODE/wire_dipole.h create mode 100644 src/INTEL/electrode_accel_intel.cpp create mode 100644 src/INTEL/electrode_accel_intel.h create mode 100644 src/INTEL/fix_electrode_conp_intel.h create mode 100644 src/INTEL/fix_electrode_conq_intel.h create mode 100644 src/INTEL/fix_electrode_thermo_intel.h create mode 100644 src/INTEL/pppm_electrode_intel.cpp create mode 100644 src/INTEL/pppm_electrode_intel.h create mode 100644 unittest/force-styles/tests/data.conp create mode 100644 unittest/force-styles/tests/in.conp create mode 100644 unittest/force-styles/tests/kspace-ewald_conp_charge.yaml create mode 100644 unittest/force-styles/tests/kspace-ewald_electrode_slab.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_conp_charge.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_electrode_slab.yaml diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml new file mode 100644 index 0000000000..8691951f10 --- /dev/null +++ b/.gitlab-ci.yml @@ -0,0 +1,38 @@ +stages: + - unit-tests +image: ubuntu + +unit-tests: + stage: unit-tests + script: + - echo "Installing dependencies" + - apt-get update + - apt-get install -y cmake make gcc g++ gfortran python3 python3-numpy libblas-dev liblapack-dev + - base_dir=$PWD + - echo "Building lammps in directory $base_dir" + - mkdir build && cd build + - cmake ../cmake + - cmake -D ENABLE_TESTING=on . + - cmake -DCMAKE_BUILD_TYPE=Debug . + - cmake -D PKG_MOLECULE=yes . + - cmake -D PKG_KSPACE=yes . + - cmake -D PKG_RIGID=yes . + - cmake -D PKG_MISC=yes . + - cmake -D PKG_ELECTRODE=yes . + - cmake --build . + - cmake -D PKG_INTEL=yes . + - cmake --build . + # need to run unit tests w/o root privileges + - adduser tester + - chown -R tester $base_dir + - runuser -u tester ctest + - echo "running tests in examples/electrode subdirectory of $base_dir" + - lmpbin=$base_dir/build/lmp + - cd $base_dir/examples/electrode/check_amat/ + - bash check.sh $lmpbin + - cd $base_dir/examples/electrode/check_etypes/ + - bash check.sh $lmpbin + - cd $base_dir/examples/electrode/check_ffield/ + - bash check.sh $lmpbin + - cd $base_dir/examples/electrode/check_intel/ + - bash check.sh $lmpbin diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 408528f6dd..f15e880fa9 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -184,6 +184,7 @@ set(STANDARD_PACKAGES DPD-SMOOTH DRUDE EFF + ELECTRODE EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX @@ -344,6 +345,7 @@ pkg_depends(DIELECTRIC KSPACE) pkg_depends(DIELECTRIC EXTRA-PAIR) pkg_depends(CG-DNA MOLECULE) pkg_depends(CG-DNA ASPHERE) +pkg_depends(ELECTRODE KSPACE) # detect if we may enable OpenMP support by default set(BUILD_OMP_DEFAULT OFF) @@ -379,7 +381,7 @@ if(BUILD_OMP) target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX) endif() -if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE) +if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE OR PKG_ELECTRODE) enable_language(C) find_package(LAPACK) find_package(BLAS) @@ -582,6 +584,10 @@ foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT) endif() endforeach() +if(PKG_ELECTRODE) + target_link_libraries(lammps PRIVATE ${LAPACK_LIBRARIES}) +endif() + if(PKG_AWPMD) target_link_libraries(awpmd PRIVATE ${LAPACK_LIBRARIES}) endif() diff --git a/cmake/Modules/Packages/INTEL.cmake b/cmake/Modules/Packages/INTEL.cmake index af08249090..e2f9623f5c 100644 --- a/cmake/Modules/Packages/INTEL.cmake +++ b/cmake/Modules/Packages/INTEL.cmake @@ -112,5 +112,9 @@ if(PKG_KSPACE) RegisterIntegrateStyle(${INTEL_SOURCES_DIR}/verlet_lrt_intel.h) endif() +if(PKG_ELECTRODE) + list(APPEND INTEL_SOURCES ${INTEL_SOURCES_DIR}/electrode_accel_intel.cpp) +endif() + target_sources(lammps PRIVATE ${INTEL_SOURCES}) target_include_directories(lammps PRIVATE ${INTEL_SOURCES_DIR}) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 9648df402f..72790f238f 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1289,6 +1289,41 @@ be built for the most part with all major versions of the C++ language. ---------- +.. _electrode: + +ELECTRODE package +----------------- + +This package depends on the KSPACE package. + +.. tabs:: + + .. tab:: CMake build + + No additional settings are needed besides ``-D PKG_KSPACE=yes`` and ``-D + PKG_ELECTRODE=yes``. + + .. tab:: Traditional make + + The package is activated with ``make yes-KSPACE`` and ``make + yes-ELECTRODE`` + + + Note that the ``Makefile.lammps`` file has settings for the BLAS and + LAPACK linear algebra libraries. As explained in ``lib/awpmd/README`` + these can either exist on your system, or you can use the files provided + in ``lib/linalg``. In the latter case you also need to build the library + in ``lib/linalg`` with a command like these: + + .. code-block:: bash + + $ make lib-linalg # print help message + $ make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") + $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") + $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + +---------- + .. _ml-pace: ML-PACE package diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index c3fca16bef..1a29b7adce 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -66,6 +66,9 @@ OPT. * :doc:`edpd/source ` * :doc:`efield ` * :doc:`ehex ` + * :doc:`electrode/conp ` + * :doc:`electrode/conq ` + * :doc:`electrode/thermo ` * :doc:`electron/stopping ` * :doc:`electron/stopping/fit ` * :doc:`enforce2d (k) ` diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 2057854f0b..83a8baf6b5 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -27,6 +27,7 @@ OPT. * :doc:`ewald/disp/dipole ` * :doc:`ewald/dipole ` * :doc:`ewald/dipole/spin ` + * :doc:`ewald/electrode ` * :doc:`msm (o) ` * :doc:`msm/cg (o) ` * :doc:`msm/dielectric ` @@ -41,4 +42,5 @@ OPT. * :doc:`pppm/stagger ` * :doc:`pppm/tip4p (o) ` * :doc:`pppm/dielectric ` + * :doc:`pppm/electrode ` * :doc:`scafacos ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1b4b82a5e7..9f04d21928 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -49,6 +49,7 @@ page gives those details. * :ref:`DPD-SMOOTH ` * :ref:`DRUDE ` * :ref:`EFF ` + * :ref:`ELECTRODE ` * :ref:`EXTRA-COMPUTE ` * :ref:`EXTRA-DUMP ` * :ref:`EXTRA-FIX ` @@ -770,6 +771,28 @@ tools/eff; see its README file. ------------------- +.. _PKG-ELECTRODE: + +ELECTRODE package +-------------------- + +**Contents:** + +The ELECTRODE package allows the user to enforce a constant potential method for +groups of atoms that interact with the remaining atoms as electrolyte. + +**Authors:** The ELECTRODE library is written and maintained by Ludwig Ahrens-Iwers +(TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and Robert Meissner (TUHH, Hamburg, Germany). + +**Install:** + +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. + +**Supporting info:** + +* :doc:`fix electrode/conp ` + +---------- .. _PKG-EXTRA-COMPUTE: EXTRA-COMPUTE package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index 22dfa2c69e..26a6dae3dd 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -143,6 +143,11 @@ whether an extra library is needed to build and use the package: - :doc:`pair_style eff/cut ` - PACKAGES/eff - no + * - :ref:`ELECTRODE ` + - electrode charges to match potential + - :doc:`fix electrode/conp ` + - PACKAGES/electrode + - no * - :ref:`EXTRA-COMPUTE ` - additional compute styles - :doc:`compute ` diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 6afe0fe325..5f772ecd22 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -209,6 +209,9 @@ accelerated styles exist. * :doc:`edpd/source ` - add heat source to eDPD simulations * :doc:`efield ` - impose electric field on system * :doc:`ehex ` - enhanced heat exchange algorithm +* :doc:`electrode/conp ` - impose electric potential +* :doc:`electrode/conq ` - impose total electric charge +* :doc:`electrode/thermo ` - apply thermo-potentiostat * :doc:`electron/stopping ` - electronic stopping power as a friction force * :doc:`electron/stopping/fit ` - electronic stopping power as a friction force * :doc:`enforce2d ` - zero out z-dimension velocity and force diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst new file mode 100644 index 0000000000..fa25e28f91 --- /dev/null +++ b/doc/src/fix_electrode_conp.rst @@ -0,0 +1,100 @@ +.. index:: fix electrode/conp + +fix electrode/conp command +========================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID charge_udpate potential eta keyword values ... + +* ID = name of fix +* group-ID = name of group fix is applied to +* potential = electric potential in Volts +* eta = reciprocal width of electrode charge densities + +.. parsed-literal:: + + *symm(etry) on/off* + turn on/off charge neutrality constraint + *couple * + group-ID = add another group of electrode atoms + potential = electric potential in volts applied to this electrode + *etypes * + specify atom types exclusive to the electrode for optimized neighbor + lists + *ffield on/off* + turn on/off finite-field implementation + *write_mat * + write elastance matrix to file + *write_inv * + write inverted matrix to file + *read_mat * + read elastance matrix from file + *read_inv * + read inverted matrix from file + + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix fxconp electrodes electrode/conp 0.0 1.805 symm on + fix fxconp bot electrode/conp -1.0 1.805 couple top 1.0 write_inv inv.csv symm on + +Description +""""""""""" + +The fix electrode/conp implements a constant potential method (CPM) +(:ref:`Siepmann `, :ref:`Reed `). Charges of groups specified +as group-ID and with the `couple` keyword are adapted to meet their respective +potential at every time step. An arbitrary number of electrodes can be set but +the respective groups may not overlap. Electrode charges have a Gaussian charge +distribution with reciprocal width eta. The energy minimization is achieved via +matrix inversion :ref:`(Wang) `. + +The fix necessitates the use of a long range solver that can provide the matrix +of electrode-electrode interactions and a vector of electrode-electrolyte +interactions. The Kspace styles *ewald/electrode* and *pppm/electrode* +:ref:`(Ahrens-Iwers) ` are created specifically for this task. + +For systems with non-periodic boundaries in one or two directions dipole +corrections are available with the :doc:`kspace_modify `. For +ewald/electrode a two-dimensional Ewald summation :ref:`(Hu) ` can be used +by setting "slab ew2d": + +.. code-block:: LAMMPS + + kspace_modify slab + kspace_modify wire + kspace_modify slab ew2d + +.. warning:: + + Atom positions of electrode particles have to be fixed at all times. + +---------- + +.. _Siepmann: + +**(Siepmann)** Siepmann and Strik, J. Chem. Phys. 102, 511 (1995). + +.. _Reed3: + +**(Reed)** Reed *et al.*, J. Chem. Phys. 126, 084704 (2007). + +.. _Wang5: + +**(Wang)** Wang *et al.*, J. Chem. Phys. 141, 184102 (2014). + +.. _Ahrens-Iwers: + +**(Ahrens-Iwers)** Ahrens-Iwers and Meissner, J. Chem. Phys. 155, 104104 (2021). + +.. _Hu: + +**(Hu)** Hu, J. Chem. Theory Comput. 10, 5254 (2014). + diff --git a/doc/src/fix_electrode_conq.rst b/doc/src/fix_electrode_conq.rst new file mode 100644 index 0000000000..697f2fcdbf --- /dev/null +++ b/doc/src/fix_electrode_conq.rst @@ -0,0 +1,61 @@ +.. index:: fix electrode/conq + +fix electrode/conq command +========================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID charge_udpate potential eta keyword values ... + +* ID = name of fix +* group-ID = name of group fix is applied to +* potential = electric potential in Volts +* eta = reciprocal width of electrode charge densities + +.. parsed-literal:: + + *couple * + group-ID = add another group of electrode atoms + potential = electric potential in volts applied to this electrode + *etypes * + specify atom types exclusive to the electrode for optimized neighbor + lists + *ffield on/off* + turn on/off finite-field implementation + *write_mat * + write elastance matrix to file + *write_inv * + write inverted matrix to file + *read_mat * + read elastance matrix from file + *read_inv * + read inverted matrix from file + + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix fxconq electrodes electrode/conq 0.0 1.805 symm on + fix fxconq bot electrode/conq -1.0 1.805 couple top 1.0 write_inv inv.csv symm on + +Description +""""""""""" + +Lorem ipsum + +.. code-block:: LAMMPS + + kspace_modify slab + kspace_modify wire + kspace_modify slab ew2d + +.. warning:: + + Atom positions of electrode particles have to be fixed at all times. + +---------- diff --git a/doc/src/fix_electrode_thermo.rst b/doc/src/fix_electrode_thermo.rst new file mode 100644 index 0000000000..6bb839e683 --- /dev/null +++ b/doc/src/fix_electrode_thermo.rst @@ -0,0 +1,65 @@ +.. index:: fix electrode/thermo + +fix electrode/thermo command +============================ + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID charge_udpate potential eta temp T_v tau_v keyword values ... + +* ID = name of fix +* group-ID = name of group fix is applied to +* potential = electric potential in Volts +* eta = reciprocal width of electrode charge densities +* T_v temperature parameter of thermo-potentiostat +* tau_v time parameter of thermo-potentiostat + +.. parsed-literal:: + + *symm(etry) on/off* + turn on/off charge neutrality constraint + *couple * + group-ID = add another group of electrode atoms + potential = electric potential in volts applied to this electrode + *etypes * + specify atom types exclusive to the electrode for optimized neighbor + lists + *ffield on/off* + turn on/off finite-field implementation + *write_mat * + write elastance matrix to file + *write_inv * + write inverted matrix to file + *read_mat * + read elastance matrix from file + *read_inv * + read inverted matrix from file + + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix fxthermo electrodes electrode/thermo 0.0 1.805 symm on + fix fxthermo bot electrode/thermo -1.0 1.805 couple top 1.0 write_inv inv.csv symm on + +Description +""""""""""" + +Lorem ipsum + +.. code-block:: LAMMPS + + kspace_modify slab + kspace_modify wire + kspace_modify slab ew2d + +.. warning:: + + Atom positions of electrode particles have to be fixed at all times. + +---------- diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index b6287650b9..a0fa94851d 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -4,6 +4,7 @@ .. index:: kspace_style ewald/disp .. index:: kspace_style ewald/disp/dipole .. index:: kspace_style ewald/omp +.. index:: kspace_style ewald/electrode .. index:: kspace_style pppm .. index:: kspace_style pppm/kk .. index:: kspace_style pppm/omp @@ -23,6 +24,7 @@ .. index:: kspace_style pppm/stagger .. index:: kspace_style pppm/tip4p .. index:: kspace_style pppm/tip4p/omp +.. index:: kspace_style pppm/electrode .. index:: kspace_style msm .. index:: kspace_style msm/omp .. index:: kspace_style msm/cg @@ -40,7 +42,7 @@ Syntax kspace_style style value -* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* +* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* .. parsed-literal:: @@ -57,6 +59,8 @@ Syntax accuracy = desired relative error in forces *ewald/omp* value = accuracy accuracy = desired relative error in forces + *ewald/electrode* value = accuracy + accuracy = desired relative error in forces *pppm* value = accuracy accuracy = desired relative error in forces *pppm/cg* values = accuracy (smallq) @@ -97,6 +101,8 @@ Syntax accuracy = desired relative error in forces *pppm/disp/dielectric* value = accuracy accuracy = desired relative error in forces + *pppm/electrode* value = accuracy + accuracy = desired relative error in forces *msm* value = accuracy accuracy = desired relative error in forces *msm/cg* value = accuracy (smallq) diff --git a/examples/electrode/check_amat/.gitignore b/examples/electrode/check_amat/.gitignore new file mode 100644 index 0000000000..0162e488bf --- /dev/null +++ b/examples/electrode/check_amat/.gitignore @@ -0,0 +1,2 @@ +*.csv +log.lammps_* diff --git a/examples/electrode/check_amat/charged.data b/examples/electrode/check_amat/charged.data new file mode 100644 index 0000000000..4bb9e74821 --- /dev/null +++ b/examples/electrode/check_amat/charged.data @@ -0,0 +1,600 @@ +LAMMPS data file via write_data, version 24 Dec 2020, timestep = 0 + +288 atoms +2 atom types + +0.285001 25.325067 xlo xhi +-0.368323 24.671743 ylo yhi +-1.043333 43.303354 zlo zhi + +Masses + +1 196.966553 +2 196.966553 + +Pair Coeffs # lj/cut/coul/long + +1 0 0 +2 0 0 + +Atoms # full + +2 1 1 -0.002921 2.086672 2.086672 8 0 0 0 +3 1 1 -0.04033 2.086672 0 10.086673 0 1 0 +5 1 1 -0.000757 4.173345 0 8 0 1 0 +6 1 1 -0.000483 6.260016 2.086672 8 0 0 0 +7 1 1 -0.02377 6.260016 0 10.086673 0 1 0 +8 1 1 -0.031311 4.173345 2.086672 10.086673 0 0 0 +9 1 1 -0.002302 8.346689 0 8 0 1 0 +12 1 1 -0.03014 8.346689 2.086672 10.086673 0 0 0 +26 1 1 -3e-05 2.086672 6.260016 8 0 0 0 +27 1 1 -0.011104 2.086672 4.173345 10.086673 0 0 0 +29 1 1 0.000807 4.173345 4.173345 8 0 0 0 +30 1 1 -0.000974 6.260016 6.260016 8 0 0 0 +31 1 1 -0.017105 6.260016 4.173345 10.086673 0 0 0 +32 1 1 -0.010937 4.173345 6.260016 10.086673 0 0 0 +33 1 1 0.001587 8.346689 4.173345 8 0 0 0 +36 1 1 0.004269 8.346689 6.260016 10.086673 0 0 0 +10 1 1 -0.000534 10.433361 2.086672 8 0 0 0 +11 1 1 -0.006246 10.433361 0 10.086673 0 1 0 +13 1 1 0.000222 12.520033 0 8 0 1 0 +14 1 1 -0.000958 14.606705 2.086672 8 0 0 0 +15 1 1 -0.024586 14.606705 0 10.086673 0 1 0 +16 1 1 -0.032305 12.520033 2.086672 10.086673 0 0 0 +17 1 1 -0.001102 16.693378 0 8 0 1 0 +20 1 1 -0.015815 16.693378 2.086672 10.086673 0 0 0 +34 1 1 0.001733 10.433361 6.260016 8 0 0 0 +35 1 1 -0.001065 10.433361 4.173345 10.086673 0 0 0 +37 1 1 -0.000623 12.520033 4.173345 8 0 0 0 +38 1 1 -0.003876 14.606705 6.260016 8 0 0 0 +39 1 1 -0.030292 14.606705 4.173345 10.086673 0 0 0 +40 1 1 -0.024863 12.520033 6.260016 10.086673 0 0 0 +41 1 1 -0.000446 16.693378 4.173345 8 0 0 0 +44 1 1 -0.044616 16.693378 6.260016 10.086673 0 0 0 +1 1 1 -0.00023 25.040066 0 8 0 1 0 +4 1 1 -0.012754 25.040066 2.086672 10.086673 0 0 0 +18 1 1 0.00046 18.780048 2.086672 8 0 0 0 +19 1 1 -0.011993 18.780048 0 10.086673 0 1 0 +21 1 1 0.001654 20.86672 0 8 0 1 0 +22 1 1 0.000999 22.953394 2.086672 8 0 0 0 +23 1 1 -0.010485 22.953394 0 10.086673 0 1 0 +24 1 1 -0.038444 20.86672 2.086672 10.086673 0 0 0 +25 1 1 3.8e-05 25.040066 4.173345 8 0 0 0 +28 1 1 -0.032472 25.040066 6.260016 10.086673 0 0 0 +42 1 1 -0.002036 18.780048 6.260016 8 0 0 0 +43 1 1 -0.031052 18.780048 4.173345 10.086673 0 0 0 +45 1 1 -0.001031 20.86672 4.173345 8 0 0 0 +46 1 1 -0.00021 22.953394 6.260016 8 0 0 0 +47 1 1 -0.004291 22.953394 4.173345 10.086673 0 0 0 +48 1 1 -0.020295 20.86672 6.260016 10.086673 0 0 0 +50 1 1 -0.00328 2.086672 10.433361 8 0 0 0 +51 1 1 -0.037649 2.086672 8.346689 10.086673 0 0 0 +53 1 1 -0.000151 4.173345 8.346689 8 0 0 0 +54 1 1 -0.000508 6.260016 10.433361 8 0 0 0 +55 1 1 -0.014809 6.260016 8.346689 10.086673 0 0 0 +56 1 1 -0.016074 4.173345 10.433361 10.086673 0 0 0 +57 1 1 0.00092 8.346689 8.346689 8 0 0 0 +60 1 1 -0.037118 8.346689 10.433361 10.086673 0 0 0 +74 1 1 -0.000342 2.086672 14.606705 8 0 0 0 +75 1 1 -0.027442 2.086672 12.520033 10.086673 0 0 0 +77 1 1 0.000536 4.173345 12.520033 8 0 0 0 +78 1 1 -0.000368 6.260016 14.606705 8 0 0 0 +79 1 1 -0.022015 6.260016 12.520033 10.086673 0 0 0 +80 1 1 0.003048 4.173345 14.606705 10.086673 0 0 0 +81 1 1 -0.002516 8.346689 12.520033 8 0 0 0 +84 1 1 -0.004673 8.346689 14.606705 10.086673 0 0 0 +58 1 1 -0.003585 10.433361 10.433361 8 0 0 0 +59 1 1 -0.015447 10.433361 8.346689 10.086673 0 0 0 +61 1 1 -0.000856 12.520033 8.346689 8 0 0 0 +62 1 1 0.001309 14.606705 10.433361 8 0 0 0 +63 1 1 -0.034936 14.606705 8.346689 10.086673 0 0 0 +64 1 1 -0.022444 12.520033 10.433361 10.086673 0 0 0 +65 1 1 -0.00144 16.693378 8.346689 8 0 0 0 +68 1 1 -0.008916 16.693378 10.433361 10.086673 0 0 0 +82 1 1 0.002034 10.433361 14.606705 8 0 0 0 +83 1 1 -0.012341 10.433361 12.520033 10.086673 0 0 0 +85 1 1 0.000168 12.520033 12.520033 8 0 0 0 +86 1 1 0.000653 14.606705 14.606705 8 0 0 0 +87 1 1 0.007996 14.606705 12.520033 10.086673 0 0 0 +88 1 1 0.015522 12.520033 14.606705 10.086673 0 0 0 +89 1 1 -2.2e-05 16.693378 12.520033 8 0 0 0 +92 1 1 -0.001057 16.693378 14.606705 10.086673 0 0 0 +49 1 1 -0.006345 25.040066 8.346689 8 0 0 0 +52 1 1 -0.05504 25.040066 10.433361 10.086673 0 0 0 +66 1 1 -0.004359 18.780048 10.433361 8 0 0 0 +67 1 1 -0.02956 18.780048 8.346689 10.086673 0 0 0 +69 1 1 0.0004 20.86672 8.346689 8 0 0 0 +70 1 1 0.000209 22.953394 10.433361 8 0 0 0 +71 1 1 -0.017199 22.953394 8.346689 10.086673 0 0 0 +72 1 1 -0.03354 20.86672 10.433361 10.086673 0 0 0 +73 1 1 -8e-05 25.040066 12.520033 8 0 0 0 +76 1 1 -0.025027 25.040066 14.606705 10.086673 0 0 0 +90 1 1 0.000716 18.780048 14.606705 8 0 0 0 +91 1 1 -0.013279 18.780048 12.520033 10.086673 0 0 0 +93 1 1 -0.000971 20.86672 12.520033 8 0 0 0 +94 1 1 -0.000871 22.953394 14.606705 8 0 0 0 +95 1 1 -0.014468 22.953394 12.520033 10.086673 0 0 0 +96 1 1 -0.028593 20.86672 14.606705 10.086673 0 0 0 +98 1 1 -0.001941 2.086672 18.780048 8 0 0 0 +99 1 1 -0.015815 2.086672 16.693378 10.086673 0 0 0 +101 1 1 0.000289 4.173345 16.693378 8 0 0 0 +102 1 1 7.1e-05 6.260016 18.780048 8 0 0 0 +103 1 1 -0.03149 6.260016 16.693378 10.086673 0 0 0 +104 1 1 -0.033754 4.173345 18.780048 10.086673 0 0 0 +105 1 1 -0.003025 8.346689 16.693378 8 0 0 0 +108 1 1 -0.025007 8.346689 18.780048 10.086673 0 0 0 +122 1 1 0.000623 2.086672 22.953394 8 0 0 0 +123 1 1 -0.007516 2.086672 20.86672 10.086673 0 0 0 +125 1 1 0.000878 4.173345 20.86672 8 0 0 0 +126 1 1 -0.001576 6.260016 22.953394 8 0 0 0 +127 1 1 -0.029629 6.260016 20.86672 10.086673 0 0 0 +128 1 1 0.004728 4.173345 22.953394 10.086673 0 0 0 +129 1 1 -0.003433 8.346689 20.86672 8 0 0 0 +132 1 1 -0.043264 8.346689 22.953394 10.086673 0 0 0 +106 1 1 -4.9e-05 10.433361 18.780048 8 0 0 0 +107 1 1 -0.026304 10.433361 16.693378 10.086673 0 0 0 +109 1 1 0.001185 12.520033 16.693378 8 0 0 0 +110 1 1 -0.000778 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-0.023111 20.86672 18.780048 10.086673 0 0 0 +121 1 1 7.5e-05 25.040066 20.86672 8 0 0 0 +124 1 1 -0.014682 25.040066 22.953394 10.086673 0 0 0 +138 1 1 -0.000345 18.780048 22.953394 8 0 0 0 +139 1 1 -0.00903 18.780048 20.86672 10.086673 0 0 0 +141 1 1 0.000128 20.86672 20.86672 8 0 0 0 +142 1 1 0.000334 22.953394 22.953394 8 0 0 0 +143 1 1 -0.002285 22.953394 20.86672 10.086673 0 0 0 +144 1 1 -0.00745 20.86672 22.953394 10.086673 0 0 0 +146 2 2 0.022955 2.086672 2.086672 32.173344 0 0 0 +147 2 2 0.000876 2.086672 0 34.260021 0 1 0 +149 2 2 0.027435 4.173345 0 32.173344 0 1 0 +150 2 2 0.020862 6.260016 2.086672 32.173344 0 0 0 +151 2 2 0.001578 6.260016 0 34.260021 0 1 0 +152 2 2 0.001014 4.173345 2.086672 34.260021 0 0 0 +153 2 2 0.021009 8.346689 0 32.173344 0 1 0 +156 2 2 0.001184 8.346689 2.086672 34.260021 0 0 0 +170 2 2 0.008185 2.086672 6.260016 32.173344 0 0 0 +171 2 2 0.001602 2.086672 4.173345 34.260021 0 0 0 +173 2 2 0.022473 4.173345 4.173345 32.173344 0 0 0 +174 2 2 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0 +265 0 0 0 +268 0 0 0 +282 0 0 0 +283 0 0 0 +285 0 0 0 +286 0 0 0 +287 0 0 0 +288 0 0 0 diff --git a/examples/electrode/check_amat/charged.settings b/examples/electrode/check_amat/charged.settings new file mode 100644 index 0000000000..1f7e5251e2 --- /dev/null +++ b/examples/electrode/check_amat/charged.settings @@ -0,0 +1,17 @@ +atom_style full +units real +kspace_style pppm/electrode 1.0e-8 +kspace_modify gewald 0.231 +kspace_modify mesh 8 8 16 +kspace_modify order 5 + +boundary p p f +kspace_modify slab 3.0 +pair_style lj/cut/coul/long 12 12 +processors * * 1 + + +read_data "charged.data" + +group ele type 1 2 +pair_coeff * * 0.0 0.0 diff --git a/examples/electrode/check_amat/check.py b/examples/electrode/check_amat/check.py new file mode 100755 index 0000000000..31c23ca1c6 --- /dev/null +++ b/examples/electrode/check_amat/check.py @@ -0,0 +1,12 @@ +#!/bin/python3 + +import numpy as np + +onestep = np.loadtxt("onestep.csv", skiprows=1) +twostep = np.loadtxt("twostep.csv", skiprows=1) + +for matrix in [onestep, twostep]: + assert matrix.shape == (288, 288), matrix.shape + +diff = abs(np.sum(onestep - twostep)) +assert diff < 1e-11, diff diff --git a/examples/electrode/check_amat/check.sh b/examples/electrode/check_amat/check.sh new file mode 100755 index 0000000000..12fe43b039 --- /dev/null +++ b/examples/electrode/check_amat/check.sh @@ -0,0 +1,20 @@ +#!/bin/bash -e + +lmpbin=$1 +if [ ! -f $lmpbin ]; then + echo "LAMMPS binary '$lmpbin' is not a file" + exit 1 +fi + + +rm -f *.csv +$lmpbin < onestep.in > /dev/null +$lmpbin < twostep.in > /dev/null +for matrix in twostep.csv onestep.csv; do + if [ ! -f $matrix ]; then + echo "$matrix missing after running LAMMPS" + exit 1 + fi +done +python3 check.py +rm *.csv log.lammps diff --git a/examples/electrode/check_amat/onestep.in b/examples/electrode/check_amat/onestep.in new file mode 100644 index 0000000000..d14f1e6b7b --- /dev/null +++ b/examples/electrode/check_amat/onestep.in @@ -0,0 +1,6 @@ +include charged.settings + +kspace_modify amat onestep + +fix fxupdate ele electrode/conp 0.0 1.805 write_mat onestep.csv +run 0 diff --git a/examples/electrode/check_amat/twostep.in b/examples/electrode/check_amat/twostep.in new file mode 100644 index 0000000000..981beffdc0 --- /dev/null +++ b/examples/electrode/check_amat/twostep.in @@ -0,0 +1,6 @@ +include charged.settings + +kspace_modify amat twostep + +fix fxupdate ele electrode/conp 0.0 1.805 write_mat twostep.csv +run 0 diff --git a/examples/electrode/check_conq/.gitignore b/examples/electrode/check_conq/.gitignore new file mode 100644 index 0000000000..69c2c775ff --- /dev/null +++ b/examples/electrode/check_conq/.gitignore @@ -0,0 +1,2 @@ +log* +*csv diff --git a/examples/electrode/check_conq/cap.data b/examples/electrode/check_conq/cap.data new file mode 100644 index 0000000000..2b18fbf4db --- /dev/null +++ b/examples/electrode/check_conq/cap.data @@ -0,0 +1,4766 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 + + 3776 atoms + 640 bonds + 320 angles + 5 atom types + 2 bond types + 1 angle types + +0 32.2 xlo xhi +0 34.4 ylo yhi +-68 68 zlo zhi + + Masses + + 1 67.070000 # 1 + 2 15.040000 # 2 + 3 57.119999 # 3 + 4 144.960007 # 4 + 5 12.001000 # 5 + + Atoms # full + +1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 +2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 +3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 +4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 +5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 +6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 +7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 +8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 +9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 +10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 +11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 +12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 +13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 +14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 +15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 +16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 +17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 +18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 +19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 +20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 +21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 +22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 +23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 +24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 +25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 +26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 +27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 +28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 +29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 +30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 +31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 +32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 +33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 +34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 +35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 +36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 +37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 +38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 +39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 +40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 +41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 +42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 +43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 +44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 +45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 +46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 +47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 +48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 +49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 +50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 +51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 +52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 +53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 +54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 +55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 +56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 +57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 +58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 +59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 +60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 +61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 +62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 +63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 +64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 +65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 +66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 +67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 +68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 +69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 +70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 +71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 +72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 +73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 +74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 +75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 +76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 +77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 +78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 +79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 +80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 +81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 +82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 +83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 +84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 +85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 +86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 +87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 +88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 +89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 +90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 +91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 +92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 +93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 +94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 +95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 +96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 +97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 +98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 +99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 +100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 +101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 +102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 +103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 +104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 +105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 +106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 +107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 +108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 +109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 +110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 +111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 +112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 +113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 +114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 +115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 +116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 +117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 +118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 +119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 +120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 +121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 +122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 +123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 +124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 +125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 +126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 +127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 +128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 +129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 +130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 +131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 +132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 +133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 +134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 +135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 +136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 +137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 +138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 +139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 +140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 +141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 +142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 +143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 +144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 +145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 +146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 +147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 +148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 +149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 +150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 +151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 +152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 +153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 +154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 +155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 +156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 +157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 +158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 +159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 +160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 +161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 +162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 +163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 +164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 +165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 +166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 +167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 +168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 +169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 +170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 +171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 +172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 +173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 +174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 +175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 +176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 +177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 +178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 +179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 +180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 +181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 +182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 +183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 +184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 +185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 +186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 +187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 +188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 +189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 +190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 +191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 +192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 +193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 +194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 +195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 +196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 +197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 +198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 +199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 +200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 +201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 +202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 +203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 +204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 +205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 +206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 +207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 +208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 +209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 +210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 +211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 +212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 +213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 +214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 +215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 +216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 +217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 +218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 +219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 +220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 +221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 +222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 +223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 +224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 +225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 +226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 +227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 +228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 +229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 +230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 +231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 +232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 +233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 +234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 +235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 +236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 +237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 +238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 +239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 +240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 +241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 +242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 +243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 +244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 +245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 +246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 +247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 +248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 +249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 +250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 +251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 +252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 +253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 +254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 +255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 +256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 +257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 +258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 +259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 +260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 +261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 +262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 +263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 +264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 +265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 +266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 +267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 +268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 +269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 +270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 +271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 +272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 +273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 +274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 +275 137 3 0.184800 33.160801 27.941422 -35.313431 # 3 +276 138 4 -0.780000 23.167212 24.583162 -23.523533 # 4 +277 139 1 0.437400 8.121981 7.877439 3.540337 # 1 +278 139 2 0.157800 7.095340 5.532143 4.565445 # 2 +279 139 3 0.184800 9.662801 7.896008 0.065216 # 3 +280 140 4 -0.780000 21.791847 11.237012 -34.582882 # 4 +281 141 1 0.437400 10.718676 2.628481 -34.863255 # 1 +282 141 2 0.157800 12.772816 2.020201 -33.151752 # 2 +283 141 3 0.184800 7.359186 1.175273 -33.865051 # 3 +284 142 4 -0.780000 1.941502 18.629868 -39.086163 # 4 +285 143 1 0.437400 24.617996 27.817202 -26.647705 # 1 +286 143 2 0.157800 24.553877 28.879915 -24.181366 # 2 +287 143 3 0.184800 21.787916 28.576834 -29.064800 # 3 +288 144 4 -0.780000 29.521500 30.470648 37.570892 # 4 +289 145 1 0.437400 8.995939 2.223667 35.953957 # 1 +290 145 2 0.157800 7.325775 0.129979 36.002350 # 2 +291 145 3 0.184800 12.757831 1.710657 35.395111 # 3 +292 146 4 -0.780000 4.631919 1.036715 -50.629311 # 4 +293 147 1 0.437400 24.015253 29.436737 -12.315418 # 1 +294 147 2 0.157800 25.578674 27.491467 -13.367321 # 2 +295 147 3 0.184800 25.730251 32.841221 -11.996544 # 3 +296 148 4 -0.780000 7.114256 21.694674 -44.469032 # 4 +297 149 1 0.437400 26.483709 6.171523 50.900185 # 1 +298 149 2 0.157800 24.987110 5.668388 48.700249 # 2 +299 149 3 0.184800 28.698761 9.306026 50.631279 # 3 +300 150 4 -0.780000 7.240283 13.357092 5.579582 # 4 +301 151 1 0.437400 20.962477 24.346350 -13.184406 # 1 +302 151 2 0.157800 21.575539 22.658361 -11.133602 # 2 +303 151 3 0.184800 19.314547 27.688059 -12.318058 # 3 +304 152 4 -0.780000 24.497496 28.717901 -17.232189 # 4 +305 153 1 0.437400 9.021979 17.468620 15.381905 # 1 +306 153 2 0.157800 8.315566 19.421995 13.571198 # 2 +307 153 3 0.184800 12.333442 15.539637 14.722595 # 3 +308 154 4 -0.780000 7.956770 2.897362 -4.826775 # 4 +309 155 1 0.437400 4.258383 15.703455 -5.132622 # 1 +310 155 2 0.157800 3.652078 17.962782 -6.508709 # 2 +311 155 3 0.184800 1.442554 13.359126 -4.228310 # 3 +312 156 4 -0.780000 2.100326 18.664888 -2.595657 # 4 +313 157 1 0.437400 30.905092 19.781454 -5.789627 # 1 +314 157 2 0.157800 30.458717 17.453808 -4.752068 # 2 +315 157 3 0.184800 31.364489 22.574295 -3.210152 # 3 +316 158 4 -0.780000 2.006850 30.980968 25.497223 # 4 +317 159 1 0.437400 32.793777 26.442825 9.491325 # 1 +318 159 2 0.157800 30.595676 26.622686 8.003845 # 2 +319 159 3 0.184800 34.817577 23.285604 8.888733 # 3 +320 160 4 -0.780000 13.933590 0.408456 -50.710526 # 4 +321 161 1 0.437400 11.863605 8.988724 -28.896362 # 1 +322 161 2 0.157800 12.777975 10.072893 -26.564892 # 2 +323 161 3 0.184800 13.283802 5.564474 -29.745358 # 3 +324 162 4 -0.780000 26.771507 2.904268 -50.527889 # 4 +325 163 1 0.437400 1.724825 28.344038 -24.689953 # 1 +326 163 2 0.157800 0.304135 28.599321 -22.360954 # 2 +327 163 3 0.184800 0.017442 29.797314 -27.786057 # 3 +328 164 4 -0.780000 25.706789 30.634565 -43.926750 # 4 +329 165 1 0.437400 13.264027 22.911348 -25.396812 # 1 +330 165 2 0.157800 15.324677 23.646589 -23.867558 # 2 +331 165 3 0.184800 13.480458 19.558748 -27.026546 # 3 +332 166 4 -0.780000 16.521196 17.282541 18.417618 # 4 +333 167 1 0.437400 24.375769 8.078313 29.679024 # 1 +334 167 2 0.157800 23.932095 7.804412 26.971039 # 2 +335 167 3 0.184800 23.864782 11.556185 31.114868 # 3 +336 168 4 -0.780000 9.958583 23.462677 5.533562 # 4 +337 169 1 0.437400 16.340017 29.711540 13.072876 # 1 +338 169 2 0.157800 17.851725 27.541464 13.913460 # 2 +339 169 3 0.184800 14.117226 31.434532 15.626480 # 3 +340 170 4 -0.780000 11.772585 15.169285 -45.878475 # 4 +341 171 1 0.437400 30.511658 33.108185 2.824242 # 1 +342 171 2 0.157800 31.392250 30.862520 1.842941 # 2 +343 171 3 0.184800 27.702953 32.674976 5.316208 # 3 +344 172 4 -0.780000 31.581903 21.398464 -17.048038 # 4 +345 173 1 0.437400 3.805866 5.573971 51.244934 # 1 +346 173 2 0.157800 2.634036 3.280509 50.358810 # 2 +347 173 3 0.184800 1.545857 8.634463 50.895027 # 3 +348 174 4 -0.780000 3.371896 9.761937 -13.454350 # 4 +349 175 1 0.437400 28.611795 32.010220 -16.693153 # 1 +350 175 2 0.157800 26.314445 33.564407 -16.492203 # 2 +351 175 3 0.184800 28.685373 30.354071 -20.114269 # 3 +352 176 4 -0.780000 11.537973 30.931118 -33.775734 # 4 +353 177 1 0.437400 7.634578 -1.735639 18.501907 # 1 +354 177 2 0.157800 7.647476 0.514298 17.105293 # 2 +355 177 3 0.184800 4.399027 -2.243072 20.537399 # 3 +356 178 4 -0.780000 1.316036 0.277444 40.767570 # 4 +357 179 1 0.437400 33.176403 0.842189 -18.016090 # 1 +358 179 2 0.157800 35.503357 -0.429436 -18.799072 # 2 +359 179 3 0.184800 31.519258 2.674492 -20.858448 # 3 +360 180 4 -0.780000 10.053657 0.199135 -38.412285 # 4 +361 181 1 0.437400 0.983403 1.497694 -27.245548 # 1 +362 181 2 0.157800 1.360255 3.157468 -25.053574 # 2 +363 181 3 0.184800 4.186035 0.494138 -28.910973 # 3 +364 182 4 -0.780000 28.655401 20.196930 -10.325176 # 4 +365 183 1 0.437400 29.157421 22.940300 -49.630318 # 1 +366 183 2 0.157800 27.808958 22.028151 -47.538509 # 2 +367 183 3 0.184800 27.951077 26.483423 -50.600796 # 3 +368 184 4 -0.780000 17.332878 24.348154 19.660278 # 4 +369 185 1 0.437400 15.260926 30.243299 -26.681522 # 1 +370 185 2 0.157800 16.842281 30.201242 -24.530216 # 2 +371 185 3 0.184800 15.898308 33.197254 -29.004173 # 3 +372 186 4 -0.780000 11.314540 14.271144 -25.570007 # 4 +373 187 1 0.437400 9.756154 6.144032 51.220833 # 1 +374 187 2 0.157800 7.511622 7.159997 50.181496 # 2 +375 187 3 0.184800 12.818510 8.352066 50.866089 # 3 +376 188 4 -0.780000 15.656326 11.039828 22.844666 # 4 +377 189 1 0.437400 6.242632 16.480688 -37.146580 # 1 +378 189 2 0.157800 3.564867 15.903360 -36.773003 # 2 +379 189 3 0.184800 7.032450 18.161573 -40.510971 # 3 +380 190 4 -0.780000 6.251844 11.859858 -1.325066 # 4 +381 191 1 0.437400 20.698877 11.136329 -12.502747 # 1 +382 191 2 0.157800 19.435905 8.932034 -13.484085 # 2 +383 191 3 0.184800 21.213057 14.009415 -15.001701 # 3 +384 192 4 -0.780000 11.145644 34.081123 -12.927677 # 4 +385 193 1 0.437400 20.916170 13.193126 -40.926834 # 1 +386 193 2 0.157800 23.469995 13.729362 -39.968880 # 2 +387 193 3 0.184800 18.686501 11.311105 -38.497131 # 3 +388 194 4 -0.780000 10.087067 22.662954 -28.854046 # 4 +389 195 1 0.437400 9.925173 12.940336 -5.070240 # 1 +390 195 2 0.157800 7.834796 14.715244 -4.783302 # 2 +391 195 3 0.184800 12.230753 12.875051 -2.029549 # 3 +392 196 4 -0.780000 21.655748 8.325607 -41.456696 # 4 +393 197 1 0.437400 33.403275 9.943209 -8.184399 # 1 +394 197 2 0.157800 32.926559 11.195249 -10.516758 # 2 +395 197 3 0.184800 30.519520 7.835890 -6.810810 # 3 +396 198 4 -0.780000 30.808546 18.325769 -50.346832 # 4 +397 199 1 0.437400 8.950368 22.020868 -23.909996 # 1 +398 199 2 0.157800 8.879248 19.281042 -24.065758 # 2 +399 199 3 0.184800 7.870787 23.333485 -20.397671 # 3 +400 200 4 -0.780000 20.738062 26.139629 -42.381157 # 4 +401 201 1 0.437400 22.706219 28.022749 1.114693 # 1 +402 201 2 0.157800 20.601471 28.359097 -0.530731 # 2 +403 201 3 0.184800 23.062189 30.625101 3.891533 # 3 +404 202 4 -0.780000 1.121713 24.580456 -30.641087 # 4 +405 203 1 0.437400 27.654678 13.922215 0.863655 # 1 +406 203 2 0.157800 28.907948 13.455167 -1.461441 # 2 +407 203 3 0.184800 25.577692 11.261535 2.512337 # 3 +408 204 4 -0.780000 12.762989 8.494413 -5.302475 # 4 +409 205 1 0.437400 20.055109 12.373294 -50.019638 # 1 +410 205 2 0.157800 21.322502 10.667624 -51.801376 # 2 +411 205 3 0.184800 20.160990 16.037489 -50.882351 # 3 +412 206 4 -0.780000 8.671290 27.996225 -18.735317 # 4 +413 207 1 0.437400 30.529469 12.384202 14.219505 # 1 +414 207 2 0.157800 29.230507 12.517478 11.864388 # 2 +415 207 3 0.184800 33.919666 10.591398 14.069336 # 3 +416 208 4 -0.780000 3.260486 18.374569 4.459312 # 4 +417 209 1 0.437400 25.051966 28.564137 35.470024 # 1 +418 209 2 0.157800 24.339165 26.694304 33.596596 # 2 +419 209 3 0.184800 22.558081 31.216124 36.425499 # 3 +420 210 4 -0.780000 16.965607 24.691195 11.427185 # 4 +421 211 1 0.437400 15.316324 18.672073 -10.890369 # 1 +422 211 2 0.157800 14.532648 16.463957 -12.092884 # 2 +423 211 3 0.184800 12.496564 20.706366 -9.610756 # 3 +424 212 4 -0.780000 15.000766 17.299141 2.561813 # 4 +425 213 1 0.437400 29.142435 26.091339 -28.539650 # 1 +426 213 2 0.157800 29.798119 23.490988 -28.321983 # 2 +427 213 3 0.184800 28.208656 27.171997 -32.088348 # 3 +428 214 4 -0.780000 18.650879 11.736882 -2.618332 # 4 +429 215 1 0.437400 28.318716 27.199030 50.812233 # 1 +430 215 2 0.157800 31.023380 27.341311 50.554649 # 2 +431 215 3 0.184800 26.893112 23.708479 50.599342 # 3 +432 216 4 -0.780000 3.737570 4.908756 27.774269 # 4 +433 217 1 0.437400 16.703112 8.486720 -23.485058 # 1 +434 217 2 0.157800 17.742035 8.827299 -21.171814 # 2 +435 217 3 0.184800 15.919927 4.855494 -24.525616 # 3 +436 218 4 -0.780000 5.351108 5.243233 0.570435 # 4 +437 219 1 0.437400 15.020542 19.391665 6.906914 # 1 +438 219 2 0.157800 15.129250 20.755919 9.250320 # 2 +439 219 3 0.184800 11.544974 18.338284 5.768860 # 3 +440 220 4 -0.780000 16.456217 33.238819 -15.075500 # 4 +441 221 1 0.437400 15.065376 28.290941 7.971199 # 1 +442 221 2 0.157800 13.617172 26.061026 7.961266 # 2 +443 221 3 0.184800 18.759340 28.032066 7.300766 # 3 +444 222 4 -0.780000 20.599014 4.654260 14.737602 # 4 +445 223 1 0.437400 12.683517 3.600190 -21.605633 # 1 +446 223 2 0.157800 14.765049 2.063145 -20.638481 # 2 +447 223 3 0.184800 10.975397 5.791166 -18.913769 # 3 +448 224 4 -0.780000 23.883575 2.840132 -31.544460 # 4 +449 225 1 0.437400 21.759789 20.540594 -20.152813 # 1 +450 225 2 0.157800 24.313984 21.203266 -20.887955 # 2 +451 225 3 0.184800 21.199545 16.962778 -19.041782 # 3 +452 226 4 -0.780000 2.735005 11.722875 -28.024643 # 4 +453 227 1 0.437400 17.117920 17.138981 -44.210777 # 1 +454 227 2 0.157800 16.058237 16.315722 -46.604706 # 2 +455 227 3 0.184800 14.647620 17.143574 -41.341492 # 3 +456 228 4 -0.780000 21.213917 31.398085 -24.731701 # 4 +457 229 1 0.437400 9.383109 10.832394 31.823944 # 1 +458 229 2 0.157800 7.434114 10.614493 33.721619 # 2 +459 229 3 0.184800 10.486766 14.293174 30.757263 # 3 +460 230 4 -0.780000 2.146143 7.666954 36.253822 # 4 +461 231 1 0.437400 16.271721 26.719418 -33.314709 # 1 +462 231 2 0.157800 18.612677 26.860518 -31.795303 # 2 +463 231 3 0.184800 15.898554 29.078508 -36.219780 # 3 +464 232 4 -0.780000 29.354076 29.069651 -12.490330 # 4 +465 233 1 0.437400 8.955527 8.043998 -34.392570 # 1 +466 233 2 0.157800 9.561586 10.249440 -33.039169 # 2 +467 233 3 0.184800 5.300500 7.165803 -34.121284 # 3 +468 234 4 -0.780000 19.184221 31.335737 -32.691807 # 4 +469 235 1 0.437400 22.539534 27.476343 -50.961243 # 1 +470 235 2 0.157800 21.086908 25.336233 -51.791451 # 2 +471 235 3 0.184800 23.992037 27.098150 -47.454826 # 3 +472 236 4 -0.780000 4.454548 19.069441 -23.360397 # 4 +473 237 1 0.437400 11.263318 30.892817 35.007004 # 1 +474 237 2 0.157800 12.401859 30.121227 37.306404 # 2 +475 237 3 0.184800 13.721581 31.716339 32.162857 # 3 +476 238 4 -0.780000 24.920288 19.863306 41.724739 # 4 +477 239 1 0.437400 12.829811 14.011826 -30.103741 # 1 +478 239 2 0.157800 14.050036 16.039164 -28.659210 # 2 +479 239 3 0.184800 10.857722 14.984815 -33.271492 # 3 +480 240 4 -0.780000 20.521629 32.818684 -50.612644 # 4 +481 241 1 0.437400 10.271194 19.888863 -47.397682 # 1 +482 241 2 0.157800 12.972912 19.617865 -46.940178 # 2 +483 241 3 0.184800 9.638357 21.339119 -50.802990 # 3 +484 242 4 -0.780000 24.933554 23.790396 -29.536301 # 4 +485 243 1 0.437400 4.821205 29.254646 -40.823181 # 1 +486 243 2 0.157800 3.855613 29.677193 -38.310966 # 2 +487 243 3 0.184800 4.454057 25.949631 -42.678989 # 3 +488 244 4 -0.780000 25.504114 11.901259 -27.020641 # 4 +489 245 1 0.437400 12.704889 31.834558 -41.050766 # 1 +490 245 2 0.157800 12.253845 30.890833 -38.539948 # 2 +491 245 3 0.184800 9.707267 32.382278 -43.424507 # 3 +492 246 4 -0.780000 10.387763 21.940886 16.127945 # 4 +493 247 1 0.437400 26.386671 20.734053 15.056686 # 1 +494 247 2 0.157800 26.662924 23.225487 14.181725 # 2 +495 247 3 0.184800 28.516232 19.522726 17.887787 # 3 +496 248 4 -0.780000 0.577562 33.056431 -23.189194 # 4 +497 249 1 0.437400 25.138563 12.083449 -45.644688 # 1 +498 249 2 0.157800 23.381924 9.980264 -45.358963 # 2 +499 249 3 0.184800 28.363058 11.146909 -47.378471 # 3 +500 250 4 -0.780000 32.068077 5.829730 23.753174 # 4 +501 251 1 0.437400 8.922976 23.014624 -39.611496 # 1 +502 251 2 0.157800 6.357481 22.900785 -40.667755 # 2 +503 251 3 0.184800 11.775533 23.114141 -42.198105 # 3 +504 252 4 -0.780000 0.593776 13.676888 -34.675938 # 4 +505 253 1 0.437400 12.750584 2.951805 -4.034687 # 1 +506 253 2 0.157800 12.631189 1.205012 -2.085014 # 2 +507 253 3 0.184800 11.998966 1.720450 -7.599545 # 3 +508 254 4 -0.780000 12.939992 3.693869 1.039101 # 4 +509 255 1 0.437400 15.157009 32.687672 -10.745144 # 1 +510 255 2 0.157800 17.727787 33.423618 -10.383747 # 2 +511 255 3 0.184800 14.733234 29.334858 -12.470856 # 3 +512 256 4 -0.780000 17.599672 30.004288 2.593781 # 4 +513 257 1 0.437400 26.788582 22.488459 -25.094284 # 1 +514 257 2 0.157800 24.547367 20.932320 -25.073849 # 2 +515 257 3 0.184800 29.828337 21.205038 -23.075207 # 3 +516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 +517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 +518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 +519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 +520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 +521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 +522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 +523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 +524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 +525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 +526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 +527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 +528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 +529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 +530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 +531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 +532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 +533 267 1 0.437400 20.442034 0.052638 -29.040234 # 1 +534 267 2 0.157800 23.041185 -0.661311 -28.643692 # 2 +535 267 3 0.184800 19.593746 3.419591 -27.543926 # 3 +536 268 4 -0.780000 29.686710 4.718233 -25.865005 # 4 +537 269 1 0.437400 26.263224 4.648863 -12.886269 # 1 +538 269 2 0.157800 28.821350 4.946483 -12.253166 # 2 +539 269 3 0.184800 23.566542 7.024539 -11.311459 # 3 +540 270 4 -0.780000 31.970795 34.324547 32.093689 # 4 +541 271 1 0.437400 27.845316 27.037426 40.528351 # 1 +542 271 2 0.157800 30.538435 27.365915 40.456337 # 2 +543 271 3 0.184800 26.702845 23.832569 38.948425 # 3 +544 272 4 -0.780000 25.707281 16.662140 20.592674 # 4 +545 273 1 0.437400 23.701782 6.706645 -28.120251 # 1 +546 273 2 0.157800 21.648500 8.074720 -27.025909 # 2 +547 273 3 0.184800 25.056633 7.963605 -31.439156 # 3 +548 274 4 -0.780000 16.780989 2.705790 -8.885860 # 4 +549 275 1 0.437400 8.142739 30.359631 22.900726 # 1 +550 275 2 0.157800 9.911538 32.322044 22.847740 # 2 +551 275 3 0.184800 9.674224 26.892914 23.489967 # 3 +552 276 4 -0.780000 12.201396 27.128315 -23.972916 # 4 +553 277 1 0.437400 6.711118 13.730494 -46.761917 # 1 +554 277 2 0.157800 6.792433 11.180552 -45.857574 # 2 +555 277 3 0.184800 4.321274 16.104530 -44.984756 # 3 +556 278 4 -0.780000 19.736601 17.665884 -39.219131 # 4 +557 279 1 0.437400 33.519966 29.192282 -45.711517 # 1 +558 279 2 0.157800 33.878147 31.829309 -46.493027 # 2 +559 279 3 0.184800 30.052139 27.841494 -45.902847 # 3 +560 280 4 -0.780000 3.431470 10.026488 42.055099 # 4 +561 281 1 0.437400 27.016069 15.340961 26.044907 # 1 +562 281 2 0.157800 27.876024 14.150416 23.713875 # 2 +563 281 3 0.184800 28.879204 14.456040 29.237869 # 3 +564 282 4 -0.780000 15.676717 17.343874 -32.406670 # 4 +565 283 1 0.437400 28.935093 17.030210 -40.220257 # 1 +566 283 2 0.157800 29.803892 16.921228 -37.673851 # 2 +567 283 3 0.184800 25.026907 17.262907 -40.715919 # 3 +568 284 4 -0.780000 4.851054 25.060398 -24.103069 # 4 +569 285 1 0.437400 27.644976 4.993970 -18.779858 # 1 +570 285 2 0.157800 25.766855 4.241441 -17.131783 # 2 +571 285 3 0.184800 26.465162 6.195324 -22.160629 # 3 +572 286 4 -0.780000 12.452099 10.561470 12.984756 # 4 +573 287 1 0.437400 27.607880 15.962888 -31.481411 # 1 +574 287 2 0.157800 30.196959 15.120354 -30.967995 # 2 +575 287 3 0.184800 27.217516 19.642847 -32.587749 # 3 +576 288 4 -0.780000 18.856625 14.128879 44.932487 # 4 +577 289 1 0.437400 25.187696 26.957870 -2.371590 # 1 +578 289 2 0.157800 26.332378 29.304152 -3.093430 # 2 +579 289 3 0.184800 26.194069 23.777388 -4.229111 # 3 +580 290 4 -0.780000 27.635885 4.098389 39.188423 # 4 +581 291 1 0.437400 25.603609 5.401032 -40.297394 # 1 +582 291 2 0.157800 27.171944 7.566123 -40.821640 # 2 +583 291 3 0.184800 25.347626 4.814569 -36.549240 # 3 +584 292 4 -0.780000 26.897411 31.550995 -28.565956 # 4 +585 293 1 0.437400 10.226974 32.011402 9.831078 # 1 +586 293 2 0.157800 8.932925 31.950119 12.193710 # 2 +587 293 3 0.184800 9.602366 29.086399 7.518784 # 3 +588 294 4 -0.780000 7.105658 17.631519 -8.970688 # 4 +589 295 1 0.437400 32.311043 29.628508 33.537666 # 1 +590 295 2 0.157800 32.044987 27.363422 34.947929 # 2 +591 295 3 0.184800 34.249104 29.194906 30.281395 # 3 +592 296 4 -0.780000 4.583523 33.645325 -37.541031 # 4 +593 297 1 0.437400 8.409041 26.617226 -26.870926 # 1 +594 297 2 0.157800 8.285472 27.979477 -24.446400 # 2 +595 297 3 0.184800 5.738524 27.212185 -29.496567 # 3 +596 298 4 -0.780000 1.674709 20.993404 20.065453 # 4 +597 299 1 0.437400 3.572974 8.640812 31.520622 # 1 +598 299 2 0.157800 2.790526 6.145131 32.193176 # 2 +599 299 3 0.184800 2.030679 10.150857 28.356865 # 3 +600 300 4 -0.780000 10.970361 28.035986 12.224174 # 4 +601 301 1 0.437400 11.122551 14.190900 8.593559 # 1 +602 301 2 0.157800 12.877347 14.471805 10.588829 # 2 +603 301 3 0.184800 12.473472 13.587623 5.062195 # 3 +604 302 4 -0.780000 27.476816 3.785727 -8.465839 # 4 +605 303 1 0.437400 31.158007 5.485623 10.367294 # 1 +606 303 2 0.157800 29.491650 6.667786 8.559761 # 2 +607 303 3 0.184800 30.103605 5.401114 14.003395 # 3 +608 304 4 -0.780000 13.616926 33.832977 -24.451878 # 4 +609 305 1 0.437400 30.361187 0.745690 36.663452 # 1 +610 305 2 0.157800 32.150745 -1.290210 36.414154 # 2 +611 305 3 0.184800 31.171886 3.999477 34.838638 # 3 +612 306 4 -0.780000 7.309316 1.709525 22.025558 # 4 +613 307 1 0.437400 24.778294 -2.349430 9.833618 # 1 +614 307 2 0.157800 23.939096 -3.640100 11.975296 # 2 +615 307 3 0.184800 27.307674 0.492703 10.211037 # 3 +616 308 4 -0.780000 20.587835 23.424244 44.766411 # 4 +617 309 1 0.437400 24.279835 10.148758 -22.468136 # 1 +618 309 2 0.157800 22.410559 10.275801 -24.340469 # 2 +619 309 3 0.184800 23.904579 12.209836 -19.265797 # 3 +620 310 4 -0.780000 32.074833 29.455929 -40.636551 # 4 +621 311 1 0.437400 5.052746 14.790273 -31.987110 # 1 +622 311 2 0.157800 4.795902 12.031156 -32.112606 # 2 +623 311 3 0.184800 2.309020 16.662600 -30.143002 # 3 +624 312 4 -0.780000 9.397727 27.105139 -12.510132 # 4 +625 313 1 0.437400 30.562019 -2.201572 15.023643 # 1 +626 313 2 0.157800 32.786652 -3.411898 16.108475 # 2 +627 313 3 0.184800 31.198418 0.980616 13.081154 # 3 +628 314 4 -0.780000 20.779087 3.207268 37.276276 # 4 +629 315 1 0.437400 5.322365 30.800713 5.498833 # 1 +630 315 2 0.157800 6.580791 32.087593 3.423141 # 2 +631 315 3 0.184800 5.138852 27.036852 5.208252 # 3 +632 316 4 -0.780000 23.496773 7.865203 -16.553719 # 4 +633 317 1 0.437400 6.242386 7.881146 -27.361660 # 1 +634 317 2 0.157800 5.472713 8.048492 -29.941685 # 2 +635 317 3 0.184800 4.952637 4.827051 -25.543644 # 3 +636 318 4 -0.780000 28.354460 14.258497 40.081642 # 4 +637 319 1 0.437400 15.646008 20.353516 -36.484505 # 1 +638 319 2 0.157800 17.907492 19.826677 -35.207047 # 2 +639 319 3 0.184800 16.023108 21.933521 -39.913635 # 3 +640 320 4 -0.780000 8.543299 11.971908 -29.425232 # 4 +641 321 1 0.437400 19.857962 6.894666 19.005424 # 1 +642 321 2 0.157800 18.826406 4.444077 18.431351 # 2 +643 321 3 0.184800 20.179293 7.765209 22.698921 # 3 +644 322 4 -0.780000 20.699369 15.122208 29.698181 # 4 +645 323 1 0.437400 14.089711 0.114576 27.446007 # 1 +646 323 2 0.157800 12.010635 -0.682193 28.909508 # 2 +647 323 3 0.184800 14.297545 -1.046819 23.779022 # 3 +648 324 4 -0.780000 11.434424 30.137007 26.879890 # 4 +649 325 1 0.437400 12.656247 21.938393 37.672035 # 1 +650 325 2 0.157800 13.418304 23.098822 35.376862 # 2 +651 325 3 0.184800 12.958172 23.877481 40.964180 # 3 +652 326 4 -0.780000 3.266259 24.279621 32.798073 # 4 +653 327 1 0.437400 27.913366 13.820138 -10.750671 # 1 +654 327 2 0.157800 27.055744 11.908460 -12.455750 # 2 +655 327 3 0.184800 28.835106 12.548906 -7.226780 # 3 +656 328 4 -0.780000 13.811003 11.482059 -20.281563 # 4 +657 329 1 0.437400 17.931812 2.905531 -51.250168 # 1 +658 329 2 0.157800 16.250103 4.587925 -49.905960 # 2 +659 329 3 0.184800 21.674051 3.163734 -50.571606 # 3 +660 330 4 -0.780000 23.474909 27.267414 49.977295 # 4 +661 331 1 0.437400 26.623003 25.390610 -20.258865 # 1 +662 331 2 0.157800 25.216808 27.400198 -21.168667 # 2 +663 331 3 0.184800 28.834002 26.053299 -17.329285 # 3 +664 332 4 -0.780000 1.516745 5.234687 -29.574097 # 4 +665 333 1 0.437400 23.646261 14.606425 40.110718 # 1 +666 333 2 0.157800 21.390921 13.546811 41.157784 # 2 +667 333 3 0.184800 24.910954 13.393376 36.755096 # 3 +668 334 4 -0.780000 21.561535 15.300100 -45.218189 # 4 +669 335 1 0.437400 31.447893 25.515963 1.573685 # 1 +670 335 2 0.157800 31.957773 26.443138 4.072670 # 2 +671 335 3 0.184800 27.912506 24.012676 1.152542 # 3 +672 336 4 -0.780000 19.870613 30.586897 16.104118 # 4 +673 337 1 0.437400 28.647049 17.406288 50.810982 # 1 +674 337 2 0.157800 27.807362 19.083384 49.013458 # 2 +675 337 3 0.184800 26.793741 13.943916 50.897133 # 3 +676 338 4 -0.780000 22.637678 28.112623 40.594421 # 4 +677 339 1 0.437400 17.343441 6.199769 34.520653 # 1 +678 339 2 0.157800 17.724470 6.036919 31.899071 # 2 +679 339 3 0.184800 16.342350 9.580879 36.203857 # 3 +680 340 4 -0.780000 12.463890 18.565239 -14.676517 # 4 +681 341 1 0.437400 21.821205 15.815145 -25.059387 # 1 +682 341 2 0.157800 21.121178 17.641706 -23.129818 # 2 +683 341 3 0.184800 23.741211 16.950968 -28.213390 # 3 +684 342 4 -0.780000 17.315804 32.915199 -40.132153 # 4 +685 343 1 0.437400 32.245449 23.174210 16.008759 # 1 +686 343 2 0.157800 30.872051 23.527174 18.315964 # 2 +687 343 3 0.184800 33.836140 26.414761 14.732697 # 3 +688 344 4 -0.780000 21.184191 10.478905 10.953758 # 4 +689 345 1 0.437400 13.082970 5.519677 12.286911 # 1 +690 345 2 0.157800 11.196251 5.344294 14.197464 # 2 +691 345 3 0.184800 16.208708 3.485499 12.610008 # 3 +692 346 4 -0.780000 19.782787 19.356283 -13.885082 # 4 +693 347 1 0.437400 26.537388 23.655874 8.606209 # 1 +694 347 2 0.157800 26.528053 24.610491 11.118576 # 2 +695 347 3 0.184800 26.408535 26.071785 5.635719 # 3 +696 348 4 -0.780000 29.455784 26.571640 -23.840015 # 4 +697 349 1 0.437400 29.684254 11.032201 7.468765 # 1 +698 349 2 0.157800 30.007305 9.320297 5.454071 # 2 +699 349 3 0.184800 26.032297 11.996283 8.137825 # 3 +700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 +701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 +702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 +703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 +704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 +705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 +706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 +707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 +708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 +709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 +710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 +711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 +712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 +713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 +714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 +715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 +716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 +717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 +718 359 2 0.157800 14.030260 28.300636 -1.335243 # 2 +719 359 3 0.184800 11.636117 27.524305 -6.153854 # 3 +720 360 4 -0.780000 17.817331 29.833662 23.547302 # 4 +721 361 1 0.437400 12.296469 26.881086 -29.940327 # 1 +722 361 2 0.157800 11.303362 28.551424 -28.028904 # 2 +723 361 3 0.184800 9.739203 26.178816 -32.617580 # 3 +724 362 4 -0.780000 18.228579 4.227629 7.904724 # 4 +725 363 1 0.437400 15.318413 20.922279 -18.232384 # 1 +726 363 2 0.157800 15.544426 21.149071 -15.525387 # 2 +727 363 3 0.184800 13.934327 23.916422 -20.043030 # 3 +728 364 4 -0.780000 11.867904 18.599768 -20.614758 # 4 +729 365 1 0.437400 6.712346 2.689403 11.327850 # 1 +730 365 2 0.157800 9.144691 3.640165 10.943497 # 2 +731 365 3 0.184800 3.943439 5.042278 10.109802 # 3 +732 366 4 -0.780000 20.230146 6.342231 45.236160 # 4 +733 367 1 0.437400 24.454382 5.065308 42.761040 # 1 +734 367 2 0.157800 22.836422 4.658476 40.598976 # 2 +735 367 3 0.184800 24.460032 2.472717 45.582443 # 3 +736 368 4 -0.780000 7.352307 21.090611 37.046753 # 4 +737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 +738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 +739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 +740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 +741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 +742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 +743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 +744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 +745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 +746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 +747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 +748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 +749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 +750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 +751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 +752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 +753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 +754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 +755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 +756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 +757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 +758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 +759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 +760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 +761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 +762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 +763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 +764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 +765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 +766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 +767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 +768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 +769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 +770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 +771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 +772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 +773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 +774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 +775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 +776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 +777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 +778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 +779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 +780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 +781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 +782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 +783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 +784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 +785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 +786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 +787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 +788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 +789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 +790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 +791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 +792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 +793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 +794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 +795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 +796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 +797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 +798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 +799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 +800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 +801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 +802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 +803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 +804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 +805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 +806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 +807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 +808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 +809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 +810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 +811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 +812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 +813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 +814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 +815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 +816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 +817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 +818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 +819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 +820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 +821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 +822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 +823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 +824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 +825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 +826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 +827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 +828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 +829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 +830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 +831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 +832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 +833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 +834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 +835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 +836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 +837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 +838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 +839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 +840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 +841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 +842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 +843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 +844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 +845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 +846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 +847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 +848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 +849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 +850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 +851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 +852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 +853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 +854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 +855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 +856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 +857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 +858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 +859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 +860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 +861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 +862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 +863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 +864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 +865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 +866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 +867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 +868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 +869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 +870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 +871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 +872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 +873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 +874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 +875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 +876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 +877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 +878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 +879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 +880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 +881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 +882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 +883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 +884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 +885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 +886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 +887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 +888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 +889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 +890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 +891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 +892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 +893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 +894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 +895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 +896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 +897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 +898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 +899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 +900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 +901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 +902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 +903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 +904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 +905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 +906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 +907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 +908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 +909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 +910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 +911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 +912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 +913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 +914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 +915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 +916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 +917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 +918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 +919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 +920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 +921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 +922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 +923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 +924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 +925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 +926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 +927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 +928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 +929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 +930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 +931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 +932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 +933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 +934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 +935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 +936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 +937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 +938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 +939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 +940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 +941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 +942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 +943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 +944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 +945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 +946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 +947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 +948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 +949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 +950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 +951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 +952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 +953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 +954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 +955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 +956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 +957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 +958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 +959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 +960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 +961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 +962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 +963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 +964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 +965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 +966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 +967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 +968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 +969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 +970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 +971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 +972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 +973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 +974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 +975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 +976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 +977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 +978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 +979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 +980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 +981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 +982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 +983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 +984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 +985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 +986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 +987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 +988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 +989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 +990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 +991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 +992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 +993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 +994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 +995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 +996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 +997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 +998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 +999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 +1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 +1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 +1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 +1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 +1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 +1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 +1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 +1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 +1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 +1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 +1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 +1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 +1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 +1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 +1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 +1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 +1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 +1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 +1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 +1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 +1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 +1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 +1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 +1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 +1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 +1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 +1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 +1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 +1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 +1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 +1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 +1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 +1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 +1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 +1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 +1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 +1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 +1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 +1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 +1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 +1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 +1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 +1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 +1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 +1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 +1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 +1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 +1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 +1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 +1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 +1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 +1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 +1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 +1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 +1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 +1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 +1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 +1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 +1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 +1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 +1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 +1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 +1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 +1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 +1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 +1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 +1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 +1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 +1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 +1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 +1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 +1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 +1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 +1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 +1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 +1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 +1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 +1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 +1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 +1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 +1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 +1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 +1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 +1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 +1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 +1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 +1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 +1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 +1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 +1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 +1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 +1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 +1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 +1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 +1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 +1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 +1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 +1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 +1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 +1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 +1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 +1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 +1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 +1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 +1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 +1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 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12.956451 32.135754 -4.665855 # 4 +1125 563 1 0.437400 4.382445 1.337140 32.461723 # 1 +1126 563 2 0.157800 2.310002 3.066217 32.657562 # 2 +1127 563 3 0.184800 4.258015 -0.964360 29.517357 # 3 +1128 564 4 -0.780000 9.571904 32.981125 39.315552 # 4 +1129 565 1 0.437400 17.286816 7.952336 11.917847 # 1 +1130 565 2 0.157800 19.000093 6.098349 11.298874 # 2 +1131 565 3 0.184800 15.872759 10.209187 9.098236 # 3 +1132 566 4 -0.780000 31.468283 21.566942 50.529099 # 4 +1133 567 1 0.437400 21.877831 16.167683 -34.963013 # 1 +1134 567 2 0.157800 22.725994 14.282068 -36.730995 # 2 +1135 567 3 0.184800 23.139574 19.653641 -35.858376 # 3 +1136 568 4 -0.780000 3.829204 19.757555 46.685753 # 4 +1137 569 1 0.437400 17.449692 5.084303 2.417046 # 1 +1138 569 2 0.157800 18.030203 6.808164 4.402664 # 2 +1139 569 3 0.184800 17.951958 1.368355 3.464859 # 3 +1140 570 4 -0.780000 32.002975 13.674789 25.015182 # 4 +1141 571 1 0.437400 17.773972 24.331718 0.745674 # 1 +1142 571 2 0.157800 18.821371 25.527315 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5.325000 54.875008 # 5 +2582 642 5 -0.013116 3.689268 5.325000 54.875008 # 5 +2583 642 5 -0.007310 2.459512 4.615000 54.875008 # 5 +2584 642 5 -0.007200 6.148780 5.325000 54.875008 # 5 +2585 642 5 -0.008420 4.919024 4.615000 54.875008 # 5 +2586 642 5 -0.009997 8.608293 5.325000 54.875008 # 5 +2587 642 5 -0.003376 7.378536 4.615000 54.875008 # 5 +2588 642 5 -0.010800 11.067804 5.325000 54.875008 # 5 +2589 642 5 -0.009351 9.838048 4.615000 54.875008 # 5 +2590 642 5 0.000921 13.527316 5.325000 54.875008 # 5 +2591 642 5 -0.004595 12.297561 4.615000 54.875008 # 5 +2592 642 5 0.012375 15.986829 5.325000 54.875008 # 5 +2593 642 5 0.009310 14.757072 4.615000 54.875008 # 5 +2594 642 5 0.004636 18.446341 5.325000 54.875008 # 5 +2595 642 5 0.011787 17.216585 4.615000 54.875008 # 5 +2596 642 5 -0.002265 20.905853 5.325000 54.875008 # 5 +2597 642 5 0.000745 19.676096 4.615000 54.875008 # 5 +2598 642 5 -0.000930 23.365364 5.325000 54.875008 # 5 +2599 642 5 -0.000124 22.135609 4.615000 54.875008 # 5 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54.875008 # 5 +2728 642 5 -0.005207 20.905853 15.265000 54.875008 # 5 +2729 642 5 0.004020 24.595121 15.975000 54.875008 # 5 +2730 642 5 0.002112 23.365364 15.265000 54.875008 # 5 +2731 642 5 -0.003920 27.054632 15.975000 54.875008 # 5 +2732 642 5 -0.000648 25.824877 15.265000 54.875008 # 5 +2733 642 5 -0.003991 29.514145 15.975000 54.875008 # 5 +2734 642 5 -0.004300 28.284389 15.265000 54.875008 # 5 +2735 642 5 0.001382 31.973658 15.975000 54.875008 # 5 +2736 642 5 0.003103 30.743900 15.265000 54.875008 # 5 +2737 642 5 -0.008097 1.229756 18.105000 54.875008 # 5 +2738 642 5 -0.010178 3.689268 18.105000 54.875008 # 5 +2739 642 5 -0.011329 2.459512 17.395000 54.875008 # 5 +2740 642 5 0.001130 6.148780 18.105000 54.875008 # 5 +2741 642 5 -0.005797 4.919024 17.395000 54.875008 # 5 +2742 642 5 0.010215 8.608293 18.105000 54.875008 # 5 +2743 642 5 0.004869 7.378536 17.395000 54.875008 # 5 +2744 642 5 0.002231 11.067804 18.105000 54.875008 # 5 +2745 642 5 0.004580 9.838048 17.395000 54.875008 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1 1026 1025 1027 +313 1 1038 1037 1039 +314 1 1178 1177 1179 +315 1 418 417 419 +316 1 542 541 543 +317 1 530 529 531 +318 1 1114 1113 1115 +319 1 1254 1253 1255 +320 1 430 429 431 + diff --git a/examples/electrode/check_conq/cgil.settings b/examples/electrode/check_conq/cgil.settings new file mode 100644 index 0000000000..d7c5d4c7f4 --- /dev/null +++ b/examples/electrode/check_conq/cgil.settings @@ -0,0 +1,19 @@ +#Roy-Maroncelli BMI-PF6 + carbon +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +bond_coeff 1 200 2.7076 +bond_coeff 2 200 3.8213 +angle_coeff 1 200 116.035 + +group BMI type 1 2 3 +fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 + +group bot molecule 641 +group top molecule 642 +group ele union bot top +group electrolyte type 1 2 3 4 diff --git a/examples/electrode/check_conq/equal.in b/examples/electrode/check_conq/equal.in new file mode 100644 index 0000000000..443293f4dc --- /dev/null +++ b/examples/electrode/check_conq/equal.in @@ -0,0 +1,35 @@ +variable tag string equal +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable qtop equal 1.0 +variable qbot equal -v_qtop +variable vbot internal 0.0 +variable vtop internal 0.0 +fix fxupdate bot electrode/conq v_qbot 1.979 couple top v_qtop symm on +fix_modify fxupdate set v bot vbot +fix_modify fxupdate set v top vtop +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e) $(v_vbot:%20.15e) $(v_vtop:%20.15e)" file ${tag}.csv screen no title "#Fix electrode conq test setting = equal" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall v_vbot v_vtop +run 50 diff --git a/examples/electrode/check_conq/equal_intvars.in b/examples/electrode/check_conq/equal_intvars.in new file mode 100644 index 0000000000..c63d4e9105 --- /dev/null +++ b/examples/electrode/check_conq/equal_intvars.in @@ -0,0 +1,39 @@ +variable tag string equal_intvars +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable qtop equal 1.0 +variable qbot equal -v_qtop + +variable qsb_bot internal 0.0 +variable me00 internal 0.0 +variable vbot equal v_me00*(v_qbot-v_qsb_bot) +variable vtop equal -v_vbot + +fix fxupdate bot electrode/conp v_vbot 1.979 couple top v_vtop symm on +fix_modify fxupdate set qsb bot qsb_bot +fix_modify fxupdate set me bot bot me00 +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e) $(v_vtop:%20.15e) $(v_vbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode conq test setting = equal, emulated with conp" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall v_vbot v_vtop +run 50 diff --git a/examples/electrode/check_conq/p3m3dc.settings b/examples/electrode/check_conq/p3m3dc.settings new file mode 100644 index 0000000000..ccd852cf9b --- /dev/null +++ b/examples/electrode/check_conq/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-7 +#kspace_modify gewald 0.2311815 +kspace_modify slab 3.0 +#kspace_modify mesh 24 24 210 +#kspace_modify order 5 diff --git a/examples/electrode/check_conq/ramp.in b/examples/electrode/check_conq/ramp.in new file mode 100644 index 0000000000..1d6a205b4d --- /dev/null +++ b/examples/electrode/check_conq/ramp.in @@ -0,0 +1,31 @@ +variable tag string equal +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable vtop equal ramp(0,5) +variable vbot equal -v_vtop +fix fxupdate bot electrode/conq v_vbot 1.979 couple top v_vtop symm on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode conq test setting = ramp" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_equalstyle/.gitignore b/examples/electrode/check_equalstyle/.gitignore new file mode 100644 index 0000000000..0162e488bf --- /dev/null +++ b/examples/electrode/check_equalstyle/.gitignore @@ -0,0 +1,2 @@ +*.csv +log.lammps_* diff --git a/examples/electrode/check_equalstyle/cap.data b/examples/electrode/check_equalstyle/cap.data new file mode 100644 index 0000000000..2b18fbf4db --- /dev/null +++ b/examples/electrode/check_equalstyle/cap.data @@ -0,0 +1,4766 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 + + 3776 atoms + 640 bonds + 320 angles + 5 atom types + 2 bond types + 1 angle types + +0 32.2 xlo xhi +0 34.4 ylo yhi +-68 68 zlo zhi + + Masses + + 1 67.070000 # 1 + 2 15.040000 # 2 + 3 57.119999 # 3 + 4 144.960007 # 4 + 5 12.001000 # 5 + + Atoms # full + +1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 +2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 +3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 +4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 +5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 +6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 +7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 +8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 +9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 +10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 +11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 +12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 +13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 +14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 +15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 +16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 +17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 +18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 +19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 +20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 +21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 +22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 +23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 +24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 +25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 +26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 +27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 +28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 +29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 +30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 +31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 +32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 +33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 +34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 +35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 +36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 +37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 +38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 +39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 +40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 +41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 +42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 +43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 +44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 +45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 +46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 +47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 +48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 +49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 +50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 +51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 +52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 +53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 +54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 +55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 +56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 +57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 +58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 +59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 +60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 +61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 +62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 +63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 +64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 +65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 +66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 +67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 +68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 +69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 +70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 +71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 +72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 +73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 +74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 +75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 +76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 +77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 +78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 +79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 +80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 +81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 +82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 +83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 +84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 +85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 +86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 +87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 +88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 +89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 +90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 +91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 +92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 +93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 +94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 +95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 +96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 +97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 +98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 +99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 +100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 +101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 +102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 +103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 +104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 +105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 +106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 +107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 +108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 +109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 +110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 +111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 +112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 +113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 +114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 +115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 +116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 +117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 +118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 +119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 +120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 +121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 +122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 +123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 +124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 +125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 +126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 +127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 +128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 +129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 +130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 +131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 +132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 +133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 +134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 +135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 +136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 +137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 +138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 +139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 +140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 +141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 +142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 +143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 +144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 +145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 +146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 +147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 +148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 +149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 +150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 +151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 +152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 +153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 +154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 +155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 +156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 +157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 +158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 +159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 +160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 +161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 +162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 +163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 +164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 +165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 +166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 +167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 +168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 +169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 +170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 +171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 +172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 +173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 +174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 +175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 +176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 +177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 +178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 +179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 +180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 +181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 +182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 +183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 +184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 +185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 +186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 +187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 +188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 +189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 +190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 +191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 +192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 +193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 +194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 +195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 +196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 +197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 +198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 +199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 +200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 +201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 +202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 +203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 +204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 +205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 +206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 +207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 +208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 +209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 +210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 +211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 +212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 +213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 +214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 +215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 +216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 +217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 +218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 +219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 +220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 +221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 +222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 +223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 +224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 +225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 +226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 +227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 +228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 +229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 +230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 +231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 +232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 +233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 +234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 +235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 +236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 +237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 +238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 +239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 +240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 +241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 +242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 +243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 +244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 +245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 +246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 +247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 +248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 +249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 +250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 +251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 +252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 +253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 +254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 +255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 +256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 +257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 +258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 +259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 +260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 +261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 +262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 +263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 +264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 +265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 +266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 +267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 +268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 +269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 +270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 +271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 +272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 +273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 +274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 +275 137 3 0.184800 33.160801 27.941422 -35.313431 # 3 +276 138 4 -0.780000 23.167212 24.583162 -23.523533 # 4 +277 139 1 0.437400 8.121981 7.877439 3.540337 # 1 +278 139 2 0.157800 7.095340 5.532143 4.565445 # 2 +279 139 3 0.184800 9.662801 7.896008 0.065216 # 3 +280 140 4 -0.780000 21.791847 11.237012 -34.582882 # 4 +281 141 1 0.437400 10.718676 2.628481 -34.863255 # 1 +282 141 2 0.157800 12.772816 2.020201 -33.151752 # 2 +283 141 3 0.184800 7.359186 1.175273 -33.865051 # 3 +284 142 4 -0.780000 1.941502 18.629868 -39.086163 # 4 +285 143 1 0.437400 24.617996 27.817202 -26.647705 # 1 +286 143 2 0.157800 24.553877 28.879915 -24.181366 # 2 +287 143 3 0.184800 21.787916 28.576834 -29.064800 # 3 +288 144 4 -0.780000 29.521500 30.470648 37.570892 # 4 +289 145 1 0.437400 8.995939 2.223667 35.953957 # 1 +290 145 2 0.157800 7.325775 0.129979 36.002350 # 2 +291 145 3 0.184800 12.757831 1.710657 35.395111 # 3 +292 146 4 -0.780000 4.631919 1.036715 -50.629311 # 4 +293 147 1 0.437400 24.015253 29.436737 -12.315418 # 1 +294 147 2 0.157800 25.578674 27.491467 -13.367321 # 2 +295 147 3 0.184800 25.730251 32.841221 -11.996544 # 3 +296 148 4 -0.780000 7.114256 21.694674 -44.469032 # 4 +297 149 1 0.437400 26.483709 6.171523 50.900185 # 1 +298 149 2 0.157800 24.987110 5.668388 48.700249 # 2 +299 149 3 0.184800 28.698761 9.306026 50.631279 # 3 +300 150 4 -0.780000 7.240283 13.357092 5.579582 # 4 +301 151 1 0.437400 20.962477 24.346350 -13.184406 # 1 +302 151 2 0.157800 21.575539 22.658361 -11.133602 # 2 +303 151 3 0.184800 19.314547 27.688059 -12.318058 # 3 +304 152 4 -0.780000 24.497496 28.717901 -17.232189 # 4 +305 153 1 0.437400 9.021979 17.468620 15.381905 # 1 +306 153 2 0.157800 8.315566 19.421995 13.571198 # 2 +307 153 3 0.184800 12.333442 15.539637 14.722595 # 3 +308 154 4 -0.780000 7.956770 2.897362 -4.826775 # 4 +309 155 1 0.437400 4.258383 15.703455 -5.132622 # 1 +310 155 2 0.157800 3.652078 17.962782 -6.508709 # 2 +311 155 3 0.184800 1.442554 13.359126 -4.228310 # 3 +312 156 4 -0.780000 2.100326 18.664888 -2.595657 # 4 +313 157 1 0.437400 30.905092 19.781454 -5.789627 # 1 +314 157 2 0.157800 30.458717 17.453808 -4.752068 # 2 +315 157 3 0.184800 31.364489 22.574295 -3.210152 # 3 +316 158 4 -0.780000 2.006850 30.980968 25.497223 # 4 +317 159 1 0.437400 32.793777 26.442825 9.491325 # 1 +318 159 2 0.157800 30.595676 26.622686 8.003845 # 2 +319 159 3 0.184800 34.817577 23.285604 8.888733 # 3 +320 160 4 -0.780000 13.933590 0.408456 -50.710526 # 4 +321 161 1 0.437400 11.863605 8.988724 -28.896362 # 1 +322 161 2 0.157800 12.777975 10.072893 -26.564892 # 2 +323 161 3 0.184800 13.283802 5.564474 -29.745358 # 3 +324 162 4 -0.780000 26.771507 2.904268 -50.527889 # 4 +325 163 1 0.437400 1.724825 28.344038 -24.689953 # 1 +326 163 2 0.157800 0.304135 28.599321 -22.360954 # 2 +327 163 3 0.184800 0.017442 29.797314 -27.786057 # 3 +328 164 4 -0.780000 25.706789 30.634565 -43.926750 # 4 +329 165 1 0.437400 13.264027 22.911348 -25.396812 # 1 +330 165 2 0.157800 15.324677 23.646589 -23.867558 # 2 +331 165 3 0.184800 13.480458 19.558748 -27.026546 # 3 +332 166 4 -0.780000 16.521196 17.282541 18.417618 # 4 +333 167 1 0.437400 24.375769 8.078313 29.679024 # 1 +334 167 2 0.157800 23.932095 7.804412 26.971039 # 2 +335 167 3 0.184800 23.864782 11.556185 31.114868 # 3 +336 168 4 -0.780000 9.958583 23.462677 5.533562 # 4 +337 169 1 0.437400 16.340017 29.711540 13.072876 # 1 +338 169 2 0.157800 17.851725 27.541464 13.913460 # 2 +339 169 3 0.184800 14.117226 31.434532 15.626480 # 3 +340 170 4 -0.780000 11.772585 15.169285 -45.878475 # 4 +341 171 1 0.437400 30.511658 33.108185 2.824242 # 1 +342 171 2 0.157800 31.392250 30.862520 1.842941 # 2 +343 171 3 0.184800 27.702953 32.674976 5.316208 # 3 +344 172 4 -0.780000 31.581903 21.398464 -17.048038 # 4 +345 173 1 0.437400 3.805866 5.573971 51.244934 # 1 +346 173 2 0.157800 2.634036 3.280509 50.358810 # 2 +347 173 3 0.184800 1.545857 8.634463 50.895027 # 3 +348 174 4 -0.780000 3.371896 9.761937 -13.454350 # 4 +349 175 1 0.437400 28.611795 32.010220 -16.693153 # 1 +350 175 2 0.157800 26.314445 33.564407 -16.492203 # 2 +351 175 3 0.184800 28.685373 30.354071 -20.114269 # 3 +352 176 4 -0.780000 11.537973 30.931118 -33.775734 # 4 +353 177 1 0.437400 7.634578 -1.735639 18.501907 # 1 +354 177 2 0.157800 7.647476 0.514298 17.105293 # 2 +355 177 3 0.184800 4.399027 -2.243072 20.537399 # 3 +356 178 4 -0.780000 1.316036 0.277444 40.767570 # 4 +357 179 1 0.437400 33.176403 0.842189 -18.016090 # 1 +358 179 2 0.157800 35.503357 -0.429436 -18.799072 # 2 +359 179 3 0.184800 31.519258 2.674492 -20.858448 # 3 +360 180 4 -0.780000 10.053657 0.199135 -38.412285 # 4 +361 181 1 0.437400 0.983403 1.497694 -27.245548 # 1 +362 181 2 0.157800 1.360255 3.157468 -25.053574 # 2 +363 181 3 0.184800 4.186035 0.494138 -28.910973 # 3 +364 182 4 -0.780000 28.655401 20.196930 -10.325176 # 4 +365 183 1 0.437400 29.157421 22.940300 -49.630318 # 1 +366 183 2 0.157800 27.808958 22.028151 -47.538509 # 2 +367 183 3 0.184800 27.951077 26.483423 -50.600796 # 3 +368 184 4 -0.780000 17.332878 24.348154 19.660278 # 4 +369 185 1 0.437400 15.260926 30.243299 -26.681522 # 1 +370 185 2 0.157800 16.842281 30.201242 -24.530216 # 2 +371 185 3 0.184800 15.898308 33.197254 -29.004173 # 3 +372 186 4 -0.780000 11.314540 14.271144 -25.570007 # 4 +373 187 1 0.437400 9.756154 6.144032 51.220833 # 1 +374 187 2 0.157800 7.511622 7.159997 50.181496 # 2 +375 187 3 0.184800 12.818510 8.352066 50.866089 # 3 +376 188 4 -0.780000 15.656326 11.039828 22.844666 # 4 +377 189 1 0.437400 6.242632 16.480688 -37.146580 # 1 +378 189 2 0.157800 3.564867 15.903360 -36.773003 # 2 +379 189 3 0.184800 7.032450 18.161573 -40.510971 # 3 +380 190 4 -0.780000 6.251844 11.859858 -1.325066 # 4 +381 191 1 0.437400 20.698877 11.136329 -12.502747 # 1 +382 191 2 0.157800 19.435905 8.932034 -13.484085 # 2 +383 191 3 0.184800 21.213057 14.009415 -15.001701 # 3 +384 192 4 -0.780000 11.145644 34.081123 -12.927677 # 4 +385 193 1 0.437400 20.916170 13.193126 -40.926834 # 1 +386 193 2 0.157800 23.469995 13.729362 -39.968880 # 2 +387 193 3 0.184800 18.686501 11.311105 -38.497131 # 3 +388 194 4 -0.780000 10.087067 22.662954 -28.854046 # 4 +389 195 1 0.437400 9.925173 12.940336 -5.070240 # 1 +390 195 2 0.157800 7.834796 14.715244 -4.783302 # 2 +391 195 3 0.184800 12.230753 12.875051 -2.029549 # 3 +392 196 4 -0.780000 21.655748 8.325607 -41.456696 # 4 +393 197 1 0.437400 33.403275 9.943209 -8.184399 # 1 +394 197 2 0.157800 32.926559 11.195249 -10.516758 # 2 +395 197 3 0.184800 30.519520 7.835890 -6.810810 # 3 +396 198 4 -0.780000 30.808546 18.325769 -50.346832 # 4 +397 199 1 0.437400 8.950368 22.020868 -23.909996 # 1 +398 199 2 0.157800 8.879248 19.281042 -24.065758 # 2 +399 199 3 0.184800 7.870787 23.333485 -20.397671 # 3 +400 200 4 -0.780000 20.738062 26.139629 -42.381157 # 4 +401 201 1 0.437400 22.706219 28.022749 1.114693 # 1 +402 201 2 0.157800 20.601471 28.359097 -0.530731 # 2 +403 201 3 0.184800 23.062189 30.625101 3.891533 # 3 +404 202 4 -0.780000 1.121713 24.580456 -30.641087 # 4 +405 203 1 0.437400 27.654678 13.922215 0.863655 # 1 +406 203 2 0.157800 28.907948 13.455167 -1.461441 # 2 +407 203 3 0.184800 25.577692 11.261535 2.512337 # 3 +408 204 4 -0.780000 12.762989 8.494413 -5.302475 # 4 +409 205 1 0.437400 20.055109 12.373294 -50.019638 # 1 +410 205 2 0.157800 21.322502 10.667624 -51.801376 # 2 +411 205 3 0.184800 20.160990 16.037489 -50.882351 # 3 +412 206 4 -0.780000 8.671290 27.996225 -18.735317 # 4 +413 207 1 0.437400 30.529469 12.384202 14.219505 # 1 +414 207 2 0.157800 29.230507 12.517478 11.864388 # 2 +415 207 3 0.184800 33.919666 10.591398 14.069336 # 3 +416 208 4 -0.780000 3.260486 18.374569 4.459312 # 4 +417 209 1 0.437400 25.051966 28.564137 35.470024 # 1 +418 209 2 0.157800 24.339165 26.694304 33.596596 # 2 +419 209 3 0.184800 22.558081 31.216124 36.425499 # 3 +420 210 4 -0.780000 16.965607 24.691195 11.427185 # 4 +421 211 1 0.437400 15.316324 18.672073 -10.890369 # 1 +422 211 2 0.157800 14.532648 16.463957 -12.092884 # 2 +423 211 3 0.184800 12.496564 20.706366 -9.610756 # 3 +424 212 4 -0.780000 15.000766 17.299141 2.561813 # 4 +425 213 1 0.437400 29.142435 26.091339 -28.539650 # 1 +426 213 2 0.157800 29.798119 23.490988 -28.321983 # 2 +427 213 3 0.184800 28.208656 27.171997 -32.088348 # 3 +428 214 4 -0.780000 18.650879 11.736882 -2.618332 # 4 +429 215 1 0.437400 28.318716 27.199030 50.812233 # 1 +430 215 2 0.157800 31.023380 27.341311 50.554649 # 2 +431 215 3 0.184800 26.893112 23.708479 50.599342 # 3 +432 216 4 -0.780000 3.737570 4.908756 27.774269 # 4 +433 217 1 0.437400 16.703112 8.486720 -23.485058 # 1 +434 217 2 0.157800 17.742035 8.827299 -21.171814 # 2 +435 217 3 0.184800 15.919927 4.855494 -24.525616 # 3 +436 218 4 -0.780000 5.351108 5.243233 0.570435 # 4 +437 219 1 0.437400 15.020542 19.391665 6.906914 # 1 +438 219 2 0.157800 15.129250 20.755919 9.250320 # 2 +439 219 3 0.184800 11.544974 18.338284 5.768860 # 3 +440 220 4 -0.780000 16.456217 33.238819 -15.075500 # 4 +441 221 1 0.437400 15.065376 28.290941 7.971199 # 1 +442 221 2 0.157800 13.617172 26.061026 7.961266 # 2 +443 221 3 0.184800 18.759340 28.032066 7.300766 # 3 +444 222 4 -0.780000 20.599014 4.654260 14.737602 # 4 +445 223 1 0.437400 12.683517 3.600190 -21.605633 # 1 +446 223 2 0.157800 14.765049 2.063145 -20.638481 # 2 +447 223 3 0.184800 10.975397 5.791166 -18.913769 # 3 +448 224 4 -0.780000 23.883575 2.840132 -31.544460 # 4 +449 225 1 0.437400 21.759789 20.540594 -20.152813 # 1 +450 225 2 0.157800 24.313984 21.203266 -20.887955 # 2 +451 225 3 0.184800 21.199545 16.962778 -19.041782 # 3 +452 226 4 -0.780000 2.735005 11.722875 -28.024643 # 4 +453 227 1 0.437400 17.117920 17.138981 -44.210777 # 1 +454 227 2 0.157800 16.058237 16.315722 -46.604706 # 2 +455 227 3 0.184800 14.647620 17.143574 -41.341492 # 3 +456 228 4 -0.780000 21.213917 31.398085 -24.731701 # 4 +457 229 1 0.437400 9.383109 10.832394 31.823944 # 1 +458 229 2 0.157800 7.434114 10.614493 33.721619 # 2 +459 229 3 0.184800 10.486766 14.293174 30.757263 # 3 +460 230 4 -0.780000 2.146143 7.666954 36.253822 # 4 +461 231 1 0.437400 16.271721 26.719418 -33.314709 # 1 +462 231 2 0.157800 18.612677 26.860518 -31.795303 # 2 +463 231 3 0.184800 15.898554 29.078508 -36.219780 # 3 +464 232 4 -0.780000 29.354076 29.069651 -12.490330 # 4 +465 233 1 0.437400 8.955527 8.043998 -34.392570 # 1 +466 233 2 0.157800 9.561586 10.249440 -33.039169 # 2 +467 233 3 0.184800 5.300500 7.165803 -34.121284 # 3 +468 234 4 -0.780000 19.184221 31.335737 -32.691807 # 4 +469 235 1 0.437400 22.539534 27.476343 -50.961243 # 1 +470 235 2 0.157800 21.086908 25.336233 -51.791451 # 2 +471 235 3 0.184800 23.992037 27.098150 -47.454826 # 3 +472 236 4 -0.780000 4.454548 19.069441 -23.360397 # 4 +473 237 1 0.437400 11.263318 30.892817 35.007004 # 1 +474 237 2 0.157800 12.401859 30.121227 37.306404 # 2 +475 237 3 0.184800 13.721581 31.716339 32.162857 # 3 +476 238 4 -0.780000 24.920288 19.863306 41.724739 # 4 +477 239 1 0.437400 12.829811 14.011826 -30.103741 # 1 +478 239 2 0.157800 14.050036 16.039164 -28.659210 # 2 +479 239 3 0.184800 10.857722 14.984815 -33.271492 # 3 +480 240 4 -0.780000 20.521629 32.818684 -50.612644 # 4 +481 241 1 0.437400 10.271194 19.888863 -47.397682 # 1 +482 241 2 0.157800 12.972912 19.617865 -46.940178 # 2 +483 241 3 0.184800 9.638357 21.339119 -50.802990 # 3 +484 242 4 -0.780000 24.933554 23.790396 -29.536301 # 4 +485 243 1 0.437400 4.821205 29.254646 -40.823181 # 1 +486 243 2 0.157800 3.855613 29.677193 -38.310966 # 2 +487 243 3 0.184800 4.454057 25.949631 -42.678989 # 3 +488 244 4 -0.780000 25.504114 11.901259 -27.020641 # 4 +489 245 1 0.437400 12.704889 31.834558 -41.050766 # 1 +490 245 2 0.157800 12.253845 30.890833 -38.539948 # 2 +491 245 3 0.184800 9.707267 32.382278 -43.424507 # 3 +492 246 4 -0.780000 10.387763 21.940886 16.127945 # 4 +493 247 1 0.437400 26.386671 20.734053 15.056686 # 1 +494 247 2 0.157800 26.662924 23.225487 14.181725 # 2 +495 247 3 0.184800 28.516232 19.522726 17.887787 # 3 +496 248 4 -0.780000 0.577562 33.056431 -23.189194 # 4 +497 249 1 0.437400 25.138563 12.083449 -45.644688 # 1 +498 249 2 0.157800 23.381924 9.980264 -45.358963 # 2 +499 249 3 0.184800 28.363058 11.146909 -47.378471 # 3 +500 250 4 -0.780000 32.068077 5.829730 23.753174 # 4 +501 251 1 0.437400 8.922976 23.014624 -39.611496 # 1 +502 251 2 0.157800 6.357481 22.900785 -40.667755 # 2 +503 251 3 0.184800 11.775533 23.114141 -42.198105 # 3 +504 252 4 -0.780000 0.593776 13.676888 -34.675938 # 4 +505 253 1 0.437400 12.750584 2.951805 -4.034687 # 1 +506 253 2 0.157800 12.631189 1.205012 -2.085014 # 2 +507 253 3 0.184800 11.998966 1.720450 -7.599545 # 3 +508 254 4 -0.780000 12.939992 3.693869 1.039101 # 4 +509 255 1 0.437400 15.157009 32.687672 -10.745144 # 1 +510 255 2 0.157800 17.727787 33.423618 -10.383747 # 2 +511 255 3 0.184800 14.733234 29.334858 -12.470856 # 3 +512 256 4 -0.780000 17.599672 30.004288 2.593781 # 4 +513 257 1 0.437400 26.788582 22.488459 -25.094284 # 1 +514 257 2 0.157800 24.547367 20.932320 -25.073849 # 2 +515 257 3 0.184800 29.828337 21.205038 -23.075207 # 3 +516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 +517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 +518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 +519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 +520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 +521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 +522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 +523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 +524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 +525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 +526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 +527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 +528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 +529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 +530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 +531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 +532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 +533 267 1 0.437400 20.442034 0.052638 -29.040234 # 1 +534 267 2 0.157800 23.041185 -0.661311 -28.643692 # 2 +535 267 3 0.184800 19.593746 3.419591 -27.543926 # 3 +536 268 4 -0.780000 29.686710 4.718233 -25.865005 # 4 +537 269 1 0.437400 26.263224 4.648863 -12.886269 # 1 +538 269 2 0.157800 28.821350 4.946483 -12.253166 # 2 +539 269 3 0.184800 23.566542 7.024539 -11.311459 # 3 +540 270 4 -0.780000 31.970795 34.324547 32.093689 # 4 +541 271 1 0.437400 27.845316 27.037426 40.528351 # 1 +542 271 2 0.157800 30.538435 27.365915 40.456337 # 2 +543 271 3 0.184800 26.702845 23.832569 38.948425 # 3 +544 272 4 -0.780000 25.707281 16.662140 20.592674 # 4 +545 273 1 0.437400 23.701782 6.706645 -28.120251 # 1 +546 273 2 0.157800 21.648500 8.074720 -27.025909 # 2 +547 273 3 0.184800 25.056633 7.963605 -31.439156 # 3 +548 274 4 -0.780000 16.780989 2.705790 -8.885860 # 4 +549 275 1 0.437400 8.142739 30.359631 22.900726 # 1 +550 275 2 0.157800 9.911538 32.322044 22.847740 # 2 +551 275 3 0.184800 9.674224 26.892914 23.489967 # 3 +552 276 4 -0.780000 12.201396 27.128315 -23.972916 # 4 +553 277 1 0.437400 6.711118 13.730494 -46.761917 # 1 +554 277 2 0.157800 6.792433 11.180552 -45.857574 # 2 +555 277 3 0.184800 4.321274 16.104530 -44.984756 # 3 +556 278 4 -0.780000 19.736601 17.665884 -39.219131 # 4 +557 279 1 0.437400 33.519966 29.192282 -45.711517 # 1 +558 279 2 0.157800 33.878147 31.829309 -46.493027 # 2 +559 279 3 0.184800 30.052139 27.841494 -45.902847 # 3 +560 280 4 -0.780000 3.431470 10.026488 42.055099 # 4 +561 281 1 0.437400 27.016069 15.340961 26.044907 # 1 +562 281 2 0.157800 27.876024 14.150416 23.713875 # 2 +563 281 3 0.184800 28.879204 14.456040 29.237869 # 3 +564 282 4 -0.780000 15.676717 17.343874 -32.406670 # 4 +565 283 1 0.437400 28.935093 17.030210 -40.220257 # 1 +566 283 2 0.157800 29.803892 16.921228 -37.673851 # 2 +567 283 3 0.184800 25.026907 17.262907 -40.715919 # 3 +568 284 4 -0.780000 4.851054 25.060398 -24.103069 # 4 +569 285 1 0.437400 27.644976 4.993970 -18.779858 # 1 +570 285 2 0.157800 25.766855 4.241441 -17.131783 # 2 +571 285 3 0.184800 26.465162 6.195324 -22.160629 # 3 +572 286 4 -0.780000 12.452099 10.561470 12.984756 # 4 +573 287 1 0.437400 27.607880 15.962888 -31.481411 # 1 +574 287 2 0.157800 30.196959 15.120354 -30.967995 # 2 +575 287 3 0.184800 27.217516 19.642847 -32.587749 # 3 +576 288 4 -0.780000 18.856625 14.128879 44.932487 # 4 +577 289 1 0.437400 25.187696 26.957870 -2.371590 # 1 +578 289 2 0.157800 26.332378 29.304152 -3.093430 # 2 +579 289 3 0.184800 26.194069 23.777388 -4.229111 # 3 +580 290 4 -0.780000 27.635885 4.098389 39.188423 # 4 +581 291 1 0.437400 25.603609 5.401032 -40.297394 # 1 +582 291 2 0.157800 27.171944 7.566123 -40.821640 # 2 +583 291 3 0.184800 25.347626 4.814569 -36.549240 # 3 +584 292 4 -0.780000 26.897411 31.550995 -28.565956 # 4 +585 293 1 0.437400 10.226974 32.011402 9.831078 # 1 +586 293 2 0.157800 8.932925 31.950119 12.193710 # 2 +587 293 3 0.184800 9.602366 29.086399 7.518784 # 3 +588 294 4 -0.780000 7.105658 17.631519 -8.970688 # 4 +589 295 1 0.437400 32.311043 29.628508 33.537666 # 1 +590 295 2 0.157800 32.044987 27.363422 34.947929 # 2 +591 295 3 0.184800 34.249104 29.194906 30.281395 # 3 +592 296 4 -0.780000 4.583523 33.645325 -37.541031 # 4 +593 297 1 0.437400 8.409041 26.617226 -26.870926 # 1 +594 297 2 0.157800 8.285472 27.979477 -24.446400 # 2 +595 297 3 0.184800 5.738524 27.212185 -29.496567 # 3 +596 298 4 -0.780000 1.674709 20.993404 20.065453 # 4 +597 299 1 0.437400 3.572974 8.640812 31.520622 # 1 +598 299 2 0.157800 2.790526 6.145131 32.193176 # 2 +599 299 3 0.184800 2.030679 10.150857 28.356865 # 3 +600 300 4 -0.780000 10.970361 28.035986 12.224174 # 4 +601 301 1 0.437400 11.122551 14.190900 8.593559 # 1 +602 301 2 0.157800 12.877347 14.471805 10.588829 # 2 +603 301 3 0.184800 12.473472 13.587623 5.062195 # 3 +604 302 4 -0.780000 27.476816 3.785727 -8.465839 # 4 +605 303 1 0.437400 31.158007 5.485623 10.367294 # 1 +606 303 2 0.157800 29.491650 6.667786 8.559761 # 2 +607 303 3 0.184800 30.103605 5.401114 14.003395 # 3 +608 304 4 -0.780000 13.616926 33.832977 -24.451878 # 4 +609 305 1 0.437400 30.361187 0.745690 36.663452 # 1 +610 305 2 0.157800 32.150745 -1.290210 36.414154 # 2 +611 305 3 0.184800 31.171886 3.999477 34.838638 # 3 +612 306 4 -0.780000 7.309316 1.709525 22.025558 # 4 +613 307 1 0.437400 24.778294 -2.349430 9.833618 # 1 +614 307 2 0.157800 23.939096 -3.640100 11.975296 # 2 +615 307 3 0.184800 27.307674 0.492703 10.211037 # 3 +616 308 4 -0.780000 20.587835 23.424244 44.766411 # 4 +617 309 1 0.437400 24.279835 10.148758 -22.468136 # 1 +618 309 2 0.157800 22.410559 10.275801 -24.340469 # 2 +619 309 3 0.184800 23.904579 12.209836 -19.265797 # 3 +620 310 4 -0.780000 32.074833 29.455929 -40.636551 # 4 +621 311 1 0.437400 5.052746 14.790273 -31.987110 # 1 +622 311 2 0.157800 4.795902 12.031156 -32.112606 # 2 +623 311 3 0.184800 2.309020 16.662600 -30.143002 # 3 +624 312 4 -0.780000 9.397727 27.105139 -12.510132 # 4 +625 313 1 0.437400 30.562019 -2.201572 15.023643 # 1 +626 313 2 0.157800 32.786652 -3.411898 16.108475 # 2 +627 313 3 0.184800 31.198418 0.980616 13.081154 # 3 +628 314 4 -0.780000 20.779087 3.207268 37.276276 # 4 +629 315 1 0.437400 5.322365 30.800713 5.498833 # 1 +630 315 2 0.157800 6.580791 32.087593 3.423141 # 2 +631 315 3 0.184800 5.138852 27.036852 5.208252 # 3 +632 316 4 -0.780000 23.496773 7.865203 -16.553719 # 4 +633 317 1 0.437400 6.242386 7.881146 -27.361660 # 1 +634 317 2 0.157800 5.472713 8.048492 -29.941685 # 2 +635 317 3 0.184800 4.952637 4.827051 -25.543644 # 3 +636 318 4 -0.780000 28.354460 14.258497 40.081642 # 4 +637 319 1 0.437400 15.646008 20.353516 -36.484505 # 1 +638 319 2 0.157800 17.907492 19.826677 -35.207047 # 2 +639 319 3 0.184800 16.023108 21.933521 -39.913635 # 3 +640 320 4 -0.780000 8.543299 11.971908 -29.425232 # 4 +641 321 1 0.437400 19.857962 6.894666 19.005424 # 1 +642 321 2 0.157800 18.826406 4.444077 18.431351 # 2 +643 321 3 0.184800 20.179293 7.765209 22.698921 # 3 +644 322 4 -0.780000 20.699369 15.122208 29.698181 # 4 +645 323 1 0.437400 14.089711 0.114576 27.446007 # 1 +646 323 2 0.157800 12.010635 -0.682193 28.909508 # 2 +647 323 3 0.184800 14.297545 -1.046819 23.779022 # 3 +648 324 4 -0.780000 11.434424 30.137007 26.879890 # 4 +649 325 1 0.437400 12.656247 21.938393 37.672035 # 1 +650 325 2 0.157800 13.418304 23.098822 35.376862 # 2 +651 325 3 0.184800 12.958172 23.877481 40.964180 # 3 +652 326 4 -0.780000 3.266259 24.279621 32.798073 # 4 +653 327 1 0.437400 27.913366 13.820138 -10.750671 # 1 +654 327 2 0.157800 27.055744 11.908460 -12.455750 # 2 +655 327 3 0.184800 28.835106 12.548906 -7.226780 # 3 +656 328 4 -0.780000 13.811003 11.482059 -20.281563 # 4 +657 329 1 0.437400 17.931812 2.905531 -51.250168 # 1 +658 329 2 0.157800 16.250103 4.587925 -49.905960 # 2 +659 329 3 0.184800 21.674051 3.163734 -50.571606 # 3 +660 330 4 -0.780000 23.474909 27.267414 49.977295 # 4 +661 331 1 0.437400 26.623003 25.390610 -20.258865 # 1 +662 331 2 0.157800 25.216808 27.400198 -21.168667 # 2 +663 331 3 0.184800 28.834002 26.053299 -17.329285 # 3 +664 332 4 -0.780000 1.516745 5.234687 -29.574097 # 4 +665 333 1 0.437400 23.646261 14.606425 40.110718 # 1 +666 333 2 0.157800 21.390921 13.546811 41.157784 # 2 +667 333 3 0.184800 24.910954 13.393376 36.755096 # 3 +668 334 4 -0.780000 21.561535 15.300100 -45.218189 # 4 +669 335 1 0.437400 31.447893 25.515963 1.573685 # 1 +670 335 2 0.157800 31.957773 26.443138 4.072670 # 2 +671 335 3 0.184800 27.912506 24.012676 1.152542 # 3 +672 336 4 -0.780000 19.870613 30.586897 16.104118 # 4 +673 337 1 0.437400 28.647049 17.406288 50.810982 # 1 +674 337 2 0.157800 27.807362 19.083384 49.013458 # 2 +675 337 3 0.184800 26.793741 13.943916 50.897133 # 3 +676 338 4 -0.780000 22.637678 28.112623 40.594421 # 4 +677 339 1 0.437400 17.343441 6.199769 34.520653 # 1 +678 339 2 0.157800 17.724470 6.036919 31.899071 # 2 +679 339 3 0.184800 16.342350 9.580879 36.203857 # 3 +680 340 4 -0.780000 12.463890 18.565239 -14.676517 # 4 +681 341 1 0.437400 21.821205 15.815145 -25.059387 # 1 +682 341 2 0.157800 21.121178 17.641706 -23.129818 # 2 +683 341 3 0.184800 23.741211 16.950968 -28.213390 # 3 +684 342 4 -0.780000 17.315804 32.915199 -40.132153 # 4 +685 343 1 0.437400 32.245449 23.174210 16.008759 # 1 +686 343 2 0.157800 30.872051 23.527174 18.315964 # 2 +687 343 3 0.184800 33.836140 26.414761 14.732697 # 3 +688 344 4 -0.780000 21.184191 10.478905 10.953758 # 4 +689 345 1 0.437400 13.082970 5.519677 12.286911 # 1 +690 345 2 0.157800 11.196251 5.344294 14.197464 # 2 +691 345 3 0.184800 16.208708 3.485499 12.610008 # 3 +692 346 4 -0.780000 19.782787 19.356283 -13.885082 # 4 +693 347 1 0.437400 26.537388 23.655874 8.606209 # 1 +694 347 2 0.157800 26.528053 24.610491 11.118576 # 2 +695 347 3 0.184800 26.408535 26.071785 5.635719 # 3 +696 348 4 -0.780000 29.455784 26.571640 -23.840015 # 4 +697 349 1 0.437400 29.684254 11.032201 7.468765 # 1 +698 349 2 0.157800 30.007305 9.320297 5.454071 # 2 +699 349 3 0.184800 26.032297 11.996283 8.137825 # 3 +700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 +701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 +702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 +703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 +704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 +705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 +706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 +707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 +708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 +709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 +710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 +711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 +712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 +713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 +714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 +715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 +716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 +717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 +718 359 2 0.157800 14.030260 28.300636 -1.335243 # 2 +719 359 3 0.184800 11.636117 27.524305 -6.153854 # 3 +720 360 4 -0.780000 17.817331 29.833662 23.547302 # 4 +721 361 1 0.437400 12.296469 26.881086 -29.940327 # 1 +722 361 2 0.157800 11.303362 28.551424 -28.028904 # 2 +723 361 3 0.184800 9.739203 26.178816 -32.617580 # 3 +724 362 4 -0.780000 18.228579 4.227629 7.904724 # 4 +725 363 1 0.437400 15.318413 20.922279 -18.232384 # 1 +726 363 2 0.157800 15.544426 21.149071 -15.525387 # 2 +727 363 3 0.184800 13.934327 23.916422 -20.043030 # 3 +728 364 4 -0.780000 11.867904 18.599768 -20.614758 # 4 +729 365 1 0.437400 6.712346 2.689403 11.327850 # 1 +730 365 2 0.157800 9.144691 3.640165 10.943497 # 2 +731 365 3 0.184800 3.943439 5.042278 10.109802 # 3 +732 366 4 -0.780000 20.230146 6.342231 45.236160 # 4 +733 367 1 0.437400 24.454382 5.065308 42.761040 # 1 +734 367 2 0.157800 22.836422 4.658476 40.598976 # 2 +735 367 3 0.184800 24.460032 2.472717 45.582443 # 3 +736 368 4 -0.780000 7.352307 21.090611 37.046753 # 4 +737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 +738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 +739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 +740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 +741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 +742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 +743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 +744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 +745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 +746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 +747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 +748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 +749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 +750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 +751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 +752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 +753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 +754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 +755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 +756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 +757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 +758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 +759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 +760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 +761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 +762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 +763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 +764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 +765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 +766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 +767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 +768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 +769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 +770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 +771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 +772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 +773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 +774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 +775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 +776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 +777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 +778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 +779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 +780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 +781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 +782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 +783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 +784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 +785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 +786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 +787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 +788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 +789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 +790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 +791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 +792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 +793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 +794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 +795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 +796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 +797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 +798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 +799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 +800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 +801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 +802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 +803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 +804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 +805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 +806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 +807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 +808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 +809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 +810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 +811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 +812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 +813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 +814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 +815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 +816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 +817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 +818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 +819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 +820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 +821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 +822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 +823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 +824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 +825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 +826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 +827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 +828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 +829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 +830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 +831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 +832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 +833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 +834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 +835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 +836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 +837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 +838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 +839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 +840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 +841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 +842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 +843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 +844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 +845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 +846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 +847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 +848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 +849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 +850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 +851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 +852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 +853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 +854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 +855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 +856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 +857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 +858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 +859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 +860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 +861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 +862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 +863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 +864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 +865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 +866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 +867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 +868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 +869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 +870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 +871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 +872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 +873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 +874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 +875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 +876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 +877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 +878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 +879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 +880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 +881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 +882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 +883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 +884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 +885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 +886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 +887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 +888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 +889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 +890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 +891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 +892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 +893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 +894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 +895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 +896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 +897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 +898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 +899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 +900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 +901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 +902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 +903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 +904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 +905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 +906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 +907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 +908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 +909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 +910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 +911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 +912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 +913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 +914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 +915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 +916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 +917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 +918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 +919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 +920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 +921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 +922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 +923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 +924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 +925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 +926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 +927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 +928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 +929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 +930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 +931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 +932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 +933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 +934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 +935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 +936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 +937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 +938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 +939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 +940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 +941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 +942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 +943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 +944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 +945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 +946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 +947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 +948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 +949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 +950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 +951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 +952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 +953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 +954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 +955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 +956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 +957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 +958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 +959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 +960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 +961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 +962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 +963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 +964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 +965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 +966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 +967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 +968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 +969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 +970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 +971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 +972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 +973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 +974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 +975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 +976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 +977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 +978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 +979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 +980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 +981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 +982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 +983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 +984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 +985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 +986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 +987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 +988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 +989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 +990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 +991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 +992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 +993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 +994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 +995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 +996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 +997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 +998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 +999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 +1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 +1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 +1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 +1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 +1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 +1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 +1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 +1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 +1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 +1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 +1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 +1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 +1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 +1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 +1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 +1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 +1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 +1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 +1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 +1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 +1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 +1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 +1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 +1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 +1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 +1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 +1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 +1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 +1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 +1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 +1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 +1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 +1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 +1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 +1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 +1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 +1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 +1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 +1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 +1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 +1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 +1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 +1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 +1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 +1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 +1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 +1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 +1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 +1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 +1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 +1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 +1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 +1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 +1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 +1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 +1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 +1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 +1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 +1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 +1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 +1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 +1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 +1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 +1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 +1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 +1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 +1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 +1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 +1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 +1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 +1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 +1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 +1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 +1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 +1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 +1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 +1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 +1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 +1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 +1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 +1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 +1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 +1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 +1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 +1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 +1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 +1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 +1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 +1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 +1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 +1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 +1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 +1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 +1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 +1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 +1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 +1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 +1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 +1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 +1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 +1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 +1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 +1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 +1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 +1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 +1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 +1106 553 2 0.157800 10.291461 29.600622 46.789909 # 2 +1107 553 3 0.184800 12.075123 28.673742 41.578049 # 3 +1108 554 4 -0.780000 0.637505 14.505513 18.340965 # 4 +1109 555 1 0.437400 4.367582 3.774507 17.588554 # 1 +1110 555 2 0.157800 4.380848 4.034137 14.873444 # 2 +1111 555 3 0.184800 7.188325 5.781865 19.312347 # 3 +1112 556 4 -0.780000 10.520545 24.263645 45.006493 # 4 +1113 557 1 0.437400 24.115730 26.694664 45.523422 # 1 +1114 557 2 0.157800 24.862064 24.823896 43.664856 # 2 +1115 557 3 0.184800 25.183643 30.297579 44.793236 # 3 +1116 558 4 -0.780000 5.573436 31.222931 46.103798 # 4 +1117 559 1 0.437400 20.639549 23.294085 8.842773 # 1 +1118 559 2 0.157800 20.767664 25.017996 6.821068 # 2 +1119 559 3 0.184800 21.392517 19.722452 7.864029 # 3 +1120 560 4 -0.780000 17.708870 23.649328 -9.835838 # 4 +1121 561 1 0.437400 9.275876 3.983205 29.588242 # 1 +1122 561 2 0.157800 11.953150 4.066648 30.452614 # 2 +1123 561 3 0.184800 8.399338 1.013422 27.378281 # 3 +1124 562 4 -0.780000 12.956451 32.135754 -4.665855 # 4 +1125 563 1 0.437400 4.382445 1.337140 32.461723 # 1 +1126 563 2 0.157800 2.310002 3.066217 32.657562 # 2 +1127 563 3 0.184800 4.258015 -0.964360 29.517357 # 3 +1128 564 4 -0.780000 9.571904 32.981125 39.315552 # 4 +1129 565 1 0.437400 17.286816 7.952336 11.917847 # 1 +1130 565 2 0.157800 19.000093 6.098349 11.298874 # 2 +1131 565 3 0.184800 15.872759 10.209187 9.098236 # 3 +1132 566 4 -0.780000 31.468283 21.566942 50.529099 # 4 +1133 567 1 0.437400 21.877831 16.167683 -34.963013 # 1 +1134 567 2 0.157800 22.725994 14.282068 -36.730995 # 2 +1135 567 3 0.184800 23.139574 19.653641 -35.858376 # 3 +1136 568 4 -0.780000 3.829204 19.757555 46.685753 # 4 +1137 569 1 0.437400 17.449692 5.084303 2.417046 # 1 +1138 569 2 0.157800 18.030203 6.808164 4.402664 # 2 +1139 569 3 0.184800 17.951958 1.368355 3.464859 # 3 +1140 570 4 -0.780000 32.002975 13.674789 25.015182 # 4 +1141 571 1 0.437400 17.773972 24.331718 0.745674 # 1 +1142 571 2 0.157800 18.821371 25.527315 2.941551 # 2 +1143 571 3 0.184800 18.265182 20.526209 0.808434 # 3 +1144 572 4 -0.780000 5.506124 22.765705 -15.401913 # 4 +1145 573 1 0.437400 19.884615 24.554161 15.444794 # 1 +1146 573 2 0.157800 21.840612 25.661951 13.920174 # 2 +1147 573 3 0.184800 20.440559 20.905893 16.559441 # 3 +1148 574 4 -0.780000 27.821487 10.059655 17.313950 # 4 +1149 575 1 0.437400 24.568371 28.233530 15.538879 # 1 +1150 575 2 0.157800 26.641182 26.937136 14.383171 # 2 +1151 575 3 0.184800 25.678537 30.812901 18.097488 # 3 +1152 576 4 -0.780000 2.347098 32.742523 -4.792904 # 4 +1153 577 1 0.437400 14.412148 20.145573 15.482132 # 1 +1154 577 2 0.157800 15.933929 21.386606 17.321426 # 2 +1155 577 3 0.184800 16.326014 18.484552 12.630920 # 3 +1156 578 4 -0.780000 22.968100 21.562546 12.296455 # 4 +1157 579 1 0.437400 9.274402 22.640877 33.051941 # 1 +1158 579 2 0.157800 11.750106 23.248188 32.020981 # 2 +1159 579 3 0.184800 7.681869 19.515312 31.602814 # 3 +1160 580 4 -0.780000 7.417040 1.653525 50.516365 # 4 +1161 581 1 0.437400 13.819110 4.724843 5.774689 # 1 +1162 581 2 0.157800 11.916300 6.189403 4.462082 # 2 +1163 581 3 0.184800 12.623082 2.217991 8.431496 # 3 +1164 582 4 -0.780000 26.443174 15.738771 -35.842838 # 4 +1165 583 1 0.437400 2.953894 16.335781 22.165077 # 1 +1166 583 2 0.157800 4.931509 17.957369 23.041138 # 2 +1167 583 3 0.184800 3.525560 12.530207 22.166115 # 3 +1168 584 4 -0.780000 0.760338 13.924134 10.302444 # 4 +1169 585 1 0.437400 21.855721 23.050661 38.783066 # 1 +1170 585 2 0.157800 20.100801 23.804159 40.642715 # 2 +1171 585 3 0.184800 21.787672 19.347967 37.761681 # 3 +1172 586 4 -0.780000 28.626904 10.029965 32.086235 # 4 +1173 587 1 0.437400 25.421940 20.667801 23.216713 # 1 +1174 587 2 0.157800 23.338072 20.656336 24.993393 # 2 +1175 587 3 0.184800 27.450161 23.825516 22.665550 # 3 +1176 588 4 -0.780000 8.993606 33.546444 32.277977 # 4 +1177 589 1 0.437400 16.432386 26.474190 33.967056 # 1 +1178 589 2 0.157800 14.688155 28.395365 34.666626 # 2 +1179 589 3 0.184800 20.052282 27.456528 34.493393 # 3 +1180 590 4 -0.780000 12.772816 22.449680 23.279305 # 4 +1181 591 1 0.437400 13.254936 6.704119 20.994781 # 1 +1182 591 2 0.157800 12.473963 8.570458 19.164085 # 2 +1183 591 3 0.184800 12.678480 3.095809 19.875381 # 3 +1184 592 4 -0.780000 17.380905 22.143629 37.703720 # 4 +1185 593 1 0.437400 6.066734 14.886970 -26.862843 # 1 +1186 593 2 0.157800 7.177024 12.653477 -25.981136 # 2 +1187 593 3 0.184800 8.257342 17.287741 -28.750072 # 3 +1188 594 4 -0.780000 13.793806 8.493740 31.954323 # 4 +1189 595 1 0.437400 7.473544 0.873470 44.124374 # 1 +1190 595 2 0.157800 4.836805 1.276645 43.550728 # 2 +1191 595 3 0.184800 9.046424 3.723165 46.140900 # 3 +1192 596 4 -0.780000 21.945143 15.689299 2.634483 # 4 +1193 597 1 0.437400 24.939327 24.922955 29.375969 # 1 +1194 597 2 0.157800 26.679628 22.990133 30.412918 # 2 +1195 597 3 0.184800 21.119581 24.394739 29.692947 # 3 +1196 598 4 -0.780000 15.264611 5.712545 38.976227 # 4 +1197 599 1 0.437400 32.880989 19.820707 -12.311657 # 1 +1198 599 2 0.157800 34.201569 19.279827 -9.947239 # 2 +1199 599 3 0.184800 30.710155 16.935778 -13.422256 # 3 +1200 600 4 -0.780000 4.793936 28.500574 10.773018 # 4 +1201 601 1 0.437400 24.925816 6.083832 34.838799 # 1 +1202 601 2 0.157800 24.122118 6.919181 37.253563 # 2 +1203 601 3 0.184800 25.244200 2.222223 34.616379 # 3 +1204 602 4 -0.780000 23.794275 22.722826 34.187576 # 4 +1205 603 1 0.437400 10.682071 13.282015 23.630035 # 1 +1206 603 2 0.157800 8.000867 13.304651 23.782829 # 2 +1207 603 3 0.184800 12.356289 14.589628 20.468956 # 3 +1208 604 4 -0.780000 28.086929 32.489357 24.426544 # 4 +1209 605 1 0.437400 23.472452 8.795871 14.805840 # 1 +1210 605 2 0.157800 24.879139 10.994785 14.007477 # 2 +1211 605 3 0.184800 25.453506 5.670077 16.038284 # 3 +1212 606 4 -0.780000 29.765446 16.667439 45.915024 # 4 +1213 607 1 0.437400 35.734898 2.753047 -3.429695 # 1 +1214 607 2 0.157800 36.761044 1.506437 -1.248947 # 2 +1215 607 3 0.184800 31.944262 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5.325000 54.875008 # 5 +2582 642 5 -0.013116 3.689268 5.325000 54.875008 # 5 +2583 642 5 -0.007310 2.459512 4.615000 54.875008 # 5 +2584 642 5 -0.007200 6.148780 5.325000 54.875008 # 5 +2585 642 5 -0.008420 4.919024 4.615000 54.875008 # 5 +2586 642 5 -0.009997 8.608293 5.325000 54.875008 # 5 +2587 642 5 -0.003376 7.378536 4.615000 54.875008 # 5 +2588 642 5 -0.010800 11.067804 5.325000 54.875008 # 5 +2589 642 5 -0.009351 9.838048 4.615000 54.875008 # 5 +2590 642 5 0.000921 13.527316 5.325000 54.875008 # 5 +2591 642 5 -0.004595 12.297561 4.615000 54.875008 # 5 +2592 642 5 0.012375 15.986829 5.325000 54.875008 # 5 +2593 642 5 0.009310 14.757072 4.615000 54.875008 # 5 +2594 642 5 0.004636 18.446341 5.325000 54.875008 # 5 +2595 642 5 0.011787 17.216585 4.615000 54.875008 # 5 +2596 642 5 -0.002265 20.905853 5.325000 54.875008 # 5 +2597 642 5 0.000745 19.676096 4.615000 54.875008 # 5 +2598 642 5 -0.000930 23.365364 5.325000 54.875008 # 5 +2599 642 5 -0.000124 22.135609 4.615000 54.875008 # 5 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13.527316 6.745000 54.875008 # 5 +2619 642 5 0.002642 17.216585 7.455000 54.875008 # 5 +2620 642 5 0.006065 15.986829 6.745000 54.875008 # 5 +2621 642 5 -0.001244 19.676096 7.455000 54.875008 # 5 +2622 642 5 0.001627 18.446341 6.745000 54.875008 # 5 +2623 642 5 0.000706 22.135609 7.455000 54.875008 # 5 +2624 642 5 -0.001876 20.905853 6.745000 54.875008 # 5 +2625 642 5 -0.001157 24.595121 7.455000 54.875008 # 5 +2626 642 5 -0.000951 23.365364 6.745000 54.875008 # 5 +2627 642 5 -0.005956 27.054632 7.455000 54.875008 # 5 +2628 642 5 -0.006480 25.824877 6.745000 54.875008 # 5 +2629 642 5 0.000495 29.514145 7.455000 54.875008 # 5 +2630 642 5 -0.002676 28.284389 6.745000 54.875008 # 5 +2631 642 5 0.001242 31.973658 7.455000 54.875008 # 5 +2632 642 5 0.005069 30.743900 6.745000 54.875008 # 5 +2633 642 5 -0.001205 1.229756 9.585000 54.875008 # 5 +2634 642 5 -0.001229 3.689268 9.585000 54.875008 # 5 +2635 642 5 -0.004189 2.459512 8.875000 54.875008 # 5 +2636 642 5 0.005295 6.148780 9.585000 54.875008 # 5 +2637 642 5 -0.001569 4.919024 8.875000 54.875008 # 5 +2638 642 5 0.006302 8.608293 9.585000 54.875008 # 5 +2639 642 5 0.002929 7.378536 8.875000 54.875008 # 5 +2640 642 5 -0.000788 11.067804 9.585000 54.875008 # 5 +2641 642 5 -0.001746 9.838048 8.875000 54.875008 # 5 +2642 642 5 0.000080 13.527316 9.585000 54.875008 # 5 +2643 642 5 -0.003913 12.297561 8.875000 54.875008 # 5 +2644 642 5 0.002948 15.986829 9.585000 54.875008 # 5 +2645 642 5 0.000864 14.757072 8.875000 54.875008 # 5 +2646 642 5 0.000120 18.446341 9.585000 54.875008 # 5 +2647 642 5 0.000735 17.216585 8.875000 54.875008 # 5 +2648 642 5 0.004007 20.905853 9.585000 54.875008 # 5 +2649 642 5 -0.000476 19.676096 8.875000 54.875008 # 5 +2650 642 5 0.010469 23.365364 9.585000 54.875008 # 5 +2651 642 5 0.006197 22.135609 8.875000 54.875008 # 5 +2652 642 5 0.002327 25.824877 9.585000 54.875008 # 5 +2653 642 5 0.004729 24.595121 8.875000 54.875008 # 5 +2654 642 5 -0.002324 28.284389 9.585000 54.875008 # 5 +2655 642 5 -0.002899 27.054632 8.875000 54.875008 # 5 +2656 642 5 0.000743 30.743900 9.585000 54.875008 # 5 +2657 642 5 -0.001700 29.514145 8.875000 54.875008 # 5 +2658 642 5 -0.000366 31.973658 8.875000 54.875008 # 5 +2659 642 5 0.004351 2.459512 11.715001 54.875008 # 5 +2660 642 5 0.005093 1.229756 11.005000 54.875008 # 5 +2661 642 5 0.004699 4.919024 11.715001 54.875008 # 5 +2662 642 5 0.002031 3.689268 11.005000 54.875008 # 5 +2663 642 5 0.012346 7.378536 11.715001 54.875008 # 5 +2664 642 5 0.009207 6.148780 11.005000 54.875008 # 5 +2665 642 5 0.005765 9.838048 11.715001 54.875008 # 5 +2666 642 5 0.011757 8.608293 11.005000 54.875008 # 5 +2667 642 5 0.002149 12.297561 11.715001 54.875008 # 5 +2668 642 5 0.001957 11.067804 11.005000 54.875008 # 5 +2669 642 5 0.010534 14.757072 11.715001 54.875008 # 5 +2670 642 5 0.004186 13.527316 11.005000 54.875008 # 5 +2671 642 5 0.006716 17.216585 11.715001 54.875008 # 5 +2672 642 5 0.008076 15.986829 11.005000 54.875008 # 5 +2673 642 5 -0.000008 19.676096 11.715001 54.875008 # 5 +2674 642 5 0.001330 18.446341 11.005000 54.875008 # 5 +2675 642 5 0.006448 22.135609 11.715001 54.875008 # 5 +2676 642 5 0.003815 20.905853 11.005000 54.875008 # 5 +2677 642 5 0.006577 24.595121 11.715001 54.875008 # 5 +2678 642 5 0.011049 23.365364 11.005000 54.875008 # 5 +2679 642 5 -0.000190 27.054632 11.715001 54.875008 # 5 +2680 642 5 0.003577 25.824877 11.005000 54.875008 # 5 +2681 642 5 0.002729 29.514145 11.715001 54.875008 # 5 +2682 642 5 -0.000712 28.284389 11.005000 54.875008 # 5 +2683 642 5 0.009076 31.973658 11.715001 54.875008 # 5 +2684 642 5 0.004049 30.743900 11.005000 54.875008 # 5 +2685 642 5 0.009862 1.229756 13.845000 54.875008 # 5 +2686 642 5 0.000626 3.689268 13.845000 54.875008 # 5 +2687 642 5 0.005321 2.459512 13.135000 54.875008 # 5 +2688 642 5 0.001827 6.148780 13.845000 54.875008 # 5 +2689 642 5 0.002375 4.919024 13.135000 54.875008 # 5 +2690 642 5 0.002221 8.608293 13.845000 54.875008 # 5 +2691 642 5 0.006625 7.378536 13.135000 54.875008 # 5 +2692 642 5 -0.003966 11.067804 13.845000 54.875008 # 5 +2693 642 5 0.001434 9.838048 13.135000 54.875008 # 5 +2694 642 5 0.004258 13.527316 13.845000 54.875008 # 5 +2695 642 5 0.000341 12.297561 13.135000 54.875008 # 5 +2696 642 5 0.011110 15.986829 13.845000 54.875008 # 5 +2697 642 5 0.012548 14.757072 13.135000 54.875008 # 5 +2698 642 5 -0.001195 18.446341 13.845000 54.875008 # 5 +2699 642 5 0.007528 17.216585 13.135000 54.875008 # 5 +2700 642 5 -0.004671 20.905853 13.845000 54.875008 # 5 +2701 642 5 -0.003385 19.676096 13.135000 54.875008 # 5 +2702 642 5 0.001626 23.365364 13.845000 54.875008 # 5 +2703 642 5 0.000916 22.135609 13.135000 54.875008 # 5 +2704 642 5 -0.001296 25.824877 13.845000 54.875008 # 5 +2705 642 5 0.002667 24.595121 13.135000 54.875008 # 5 +2706 642 5 -0.001563 28.284389 13.845000 54.875008 # 5 +2707 642 5 -0.001872 27.054632 13.135000 54.875008 # 5 +2708 642 5 0.008111 30.743900 13.845000 54.875008 # 5 +2709 642 5 0.003552 29.514145 13.135000 54.875008 # 5 +2710 642 5 0.013200 31.973658 13.135000 54.875008 # 5 +2711 642 5 -0.005527 2.459512 15.975000 54.875008 # 5 +2712 642 5 0.002319 1.229756 15.265000 54.875008 # 5 +2713 642 5 -0.005024 4.919024 15.975000 54.875008 # 5 +2714 642 5 -0.003877 3.689268 15.265000 54.875008 # 5 +2715 642 5 0.001040 7.378536 15.975000 54.875008 # 5 +2716 642 5 -0.001548 6.148780 15.265000 54.875008 # 5 +2717 642 5 -0.001347 9.838048 15.975000 54.875008 # 5 +2718 642 5 0.000203 8.608293 15.265000 54.875008 # 5 +2719 642 5 -0.004713 12.297561 15.975000 54.875008 # 5 +2720 642 5 -0.005253 11.067804 15.265000 54.875008 # 5 +2721 642 5 0.001048 14.757072 15.975000 54.875008 # 5 +2722 642 5 -0.000381 13.527316 15.265000 54.875008 # 5 +2723 642 5 -0.000428 17.216585 15.975000 54.875008 # 5 +2724 642 5 0.004501 15.986829 15.265000 54.875008 # 5 +2725 642 5 -0.005841 19.676096 15.975000 54.875008 # 5 +2726 642 5 -0.003345 18.446341 15.265000 54.875008 # 5 +2727 642 5 0.000521 22.135609 15.975000 54.875008 # 5 +2728 642 5 -0.005207 20.905853 15.265000 54.875008 # 5 +2729 642 5 0.004020 24.595121 15.975000 54.875008 # 5 +2730 642 5 0.002112 23.365364 15.265000 54.875008 # 5 +2731 642 5 -0.003920 27.054632 15.975000 54.875008 # 5 +2732 642 5 -0.000648 25.824877 15.265000 54.875008 # 5 +2733 642 5 -0.003991 29.514145 15.975000 54.875008 # 5 +2734 642 5 -0.004300 28.284389 15.265000 54.875008 # 5 +2735 642 5 0.001382 31.973658 15.975000 54.875008 # 5 +2736 642 5 0.003103 30.743900 15.265000 54.875008 # 5 +2737 642 5 -0.008097 1.229756 18.105000 54.875008 # 5 +2738 642 5 -0.010178 3.689268 18.105000 54.875008 # 5 +2739 642 5 -0.011329 2.459512 17.395000 54.875008 # 5 +2740 642 5 0.001130 6.148780 18.105000 54.875008 # 5 +2741 642 5 -0.005797 4.919024 17.395000 54.875008 # 5 +2742 642 5 0.010215 8.608293 18.105000 54.875008 # 5 +2743 642 5 0.004869 7.378536 17.395000 54.875008 # 5 +2744 642 5 0.002231 11.067804 18.105000 54.875008 # 5 +2745 642 5 0.004580 9.838048 17.395000 54.875008 # 5 +2746 642 5 -0.002608 13.527316 18.105000 54.875008 # 5 +2747 642 5 -0.003264 12.297561 17.395000 54.875008 # 5 +2748 642 5 -0.000458 15.986829 18.105000 54.875008 # 5 +2749 642 5 -0.001943 14.757072 17.395000 54.875008 # 5 +2750 642 5 -0.003324 18.446341 18.105000 54.875008 # 5 +2751 642 5 -0.002000 17.216585 17.395000 54.875008 # 5 +2752 642 5 -0.000637 20.905853 18.105000 54.875008 # 5 +2753 642 5 -0.004192 19.676096 17.395000 54.875008 # 5 +2754 642 5 0.008832 23.365364 18.105000 54.875008 # 5 +2755 642 5 0.003596 22.135609 17.395000 54.875008 # 5 +2756 642 5 0.003966 25.824877 18.105000 54.875008 # 5 +2757 642 5 0.007967 24.595121 17.395000 54.875008 # 5 +2758 642 5 -0.006142 28.284389 18.105000 54.875008 # 5 +2759 642 5 -0.003256 27.054632 17.395000 54.875008 # 5 +2760 642 5 -0.002908 30.743900 18.105000 54.875008 # 5 +2761 642 5 -0.006396 29.514145 17.395000 54.875008 # 5 +2762 642 5 -0.003753 31.973658 17.395000 54.875008 # 5 +2763 642 5 -0.005629 2.459512 20.235001 54.875008 # 5 +2764 642 5 -0.002988 1.229756 19.525000 54.875008 # 5 +2765 642 5 -0.006259 4.919024 20.235001 54.875008 # 5 +2766 642 5 -0.008614 3.689268 19.525000 54.875008 # 5 +2767 642 5 0.004421 7.378536 20.235001 54.875008 # 5 +2768 642 5 0.000434 6.148780 19.525000 54.875008 # 5 +2769 642 5 0.006318 9.838048 20.235001 54.875008 # 5 +2770 642 5 0.011002 8.608293 19.525000 54.875008 # 5 +2771 642 5 0.000101 12.297561 20.235001 54.875008 # 5 +2772 642 5 0.003511 11.067804 19.525000 54.875008 # 5 +2773 642 5 0.003527 14.757072 20.235001 54.875008 # 5 +2774 642 5 -0.000046 13.527316 19.525000 54.875008 # 5 +2775 642 5 0.002982 17.216585 20.235001 54.875008 # 5 +2776 642 5 0.002590 15.986829 19.525000 54.875008 # 5 +2777 642 5 -0.002313 19.676096 20.235001 54.875008 # 5 +2778 642 5 -0.001202 18.446341 19.525000 54.875008 # 5 +2779 642 5 0.000049 22.135609 20.235001 54.875008 # 5 +2780 642 5 -0.000990 20.905853 19.525000 54.875008 # 5 +2781 642 5 0.003428 24.595121 20.235001 54.875008 # 5 +2782 642 5 0.005557 23.365364 19.525000 54.875008 # 5 +2783 642 5 -0.000561 27.054632 20.235001 54.875008 # 5 +2784 642 5 0.002965 25.824877 19.525000 54.875008 # 5 +2785 642 5 0.002470 29.514145 20.235001 54.875008 # 5 +2786 642 5 -0.002252 28.284389 19.525000 54.875008 # 5 +2787 642 5 0.005599 31.973658 20.235001 54.875008 # 5 +2788 642 5 0.002338 30.743900 19.525000 54.875008 # 5 +2789 642 5 0.003334 1.229756 22.365000 54.875008 # 5 +2790 642 5 -0.008184 3.689268 22.365000 54.875008 # 5 +2791 642 5 -0.003336 2.459512 21.655001 54.875008 # 5 +2792 642 5 -0.008006 6.148780 22.365000 54.875008 # 5 +2793 642 5 -0.008796 4.919024 21.655001 54.875008 # 5 +2794 642 5 -0.003106 8.608293 22.365000 54.875008 # 5 +2795 642 5 -0.002722 7.378536 21.655001 54.875008 # 5 +2796 642 5 -0.005891 11.067804 22.365000 54.875008 # 5 +2797 642 5 -0.000950 9.838048 21.655001 54.875008 # 5 +2798 642 5 -0.000156 13.527316 22.365000 54.875008 # 5 +2799 642 5 -0.002338 12.297561 21.655001 54.875008 # 5 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1 1026 1025 1027 +313 1 1038 1037 1039 +314 1 1178 1177 1179 +315 1 418 417 419 +316 1 542 541 543 +317 1 530 529 531 +318 1 1114 1113 1115 +319 1 1254 1253 1255 +320 1 430 429 431 + diff --git a/examples/electrode/check_equalstyle/cgil.settings b/examples/electrode/check_equalstyle/cgil.settings new file mode 100644 index 0000000000..d7c5d4c7f4 --- /dev/null +++ b/examples/electrode/check_equalstyle/cgil.settings @@ -0,0 +1,19 @@ +#Roy-Maroncelli BMI-PF6 + carbon +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +bond_coeff 1 200 2.7076 +bond_coeff 2 200 3.8213 +angle_coeff 1 200 116.035 + +group BMI type 1 2 3 +fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 + +group bot molecule 641 +group top molecule 642 +group ele union bot top +group electrolyte type 1 2 3 4 diff --git a/examples/electrode/check_equalstyle/check.py b/examples/electrode/check_equalstyle/check.py new file mode 100755 index 0000000000..9babd45843 --- /dev/null +++ b/examples/electrode/check_equalstyle/check.py @@ -0,0 +1,20 @@ +#!/bin/python3 + +import numpy as np + +const = np.loadtxt("const.csv", skiprows=1) +equal = np.loadtxt("equal.csv", skiprows=1) +ramp = np.loadtxt("ramp.csv", skiprows=1) + +for matrix in [const, equal, ramp]: + assert matrix.shape == (6, 3), matrix.shape + +# equal follows const +diff0 = abs(np.sum(const - equal)) +assert diff0 < 1e-8, diff0 + +# equal starts same as ramp but ends differently +diff1 = abs(np.sum(equal[0] - ramp[0])) +assert diff1 < 1e-8, diff1 +diff2 = np.sum(abs(equal[-1] - ramp[-1])) +assert diff2 > 1e-8, diff2 diff --git a/examples/electrode/check_equalstyle/check.sh b/examples/electrode/check_equalstyle/check.sh new file mode 100755 index 0000000000..66ac99050b --- /dev/null +++ b/examples/electrode/check_equalstyle/check.sh @@ -0,0 +1,22 @@ +#!/bin/bash -e + +lmpbin=$1 +if [ ! -f $lmpbin ]; then + echo "LAMMPS binary '$lmpbin' is not a file" + exit 1 +fi + + +rm -f *.csv +$lmpbin < const.in > /dev/null +$lmpbin < equal.in > /dev/null +$lmpbin < ramp.in > /dev/null +for printout in const.csv equal.csv ramp.csv; do + if [ ! -f $printout ]; then + echo "$printout missing after running LAMMPS" + exit 1 + fi + cat $printout +done +python3 check.py +rm *.csv log.lammps* diff --git a/examples/electrode/check_equalstyle/const.in b/examples/electrode/check_equalstyle/const.in new file mode 100644 index 0000000000..c8c2c358c5 --- /dev/null +++ b/examples/electrode/check_equalstyle/const.in @@ -0,0 +1,29 @@ +variable tag string const +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = const" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_equalstyle/equal.in b/examples/electrode/check_equalstyle/equal.in new file mode 100644 index 0000000000..e2e5577ade --- /dev/null +++ b/examples/electrode/check_equalstyle/equal.in @@ -0,0 +1,31 @@ +variable tag string equal +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable vtop equal 1.0 +variable vbot equal -v_vtop +fix fxupdate bot electrode/conp v_vbot 1.979 couple top v_vtop symm on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = equal" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_equalstyle/p3m3dc.settings b/examples/electrode/check_equalstyle/p3m3dc.settings new file mode 100644 index 0000000000..ccd852cf9b --- /dev/null +++ b/examples/electrode/check_equalstyle/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-7 +#kspace_modify gewald 0.2311815 +kspace_modify slab 3.0 +#kspace_modify mesh 24 24 210 +#kspace_modify order 5 diff --git a/examples/electrode/check_equalstyle/ramp.in b/examples/electrode/check_equalstyle/ramp.in new file mode 100644 index 0000000000..43ba9a41cd --- /dev/null +++ b/examples/electrode/check_equalstyle/ramp.in @@ -0,0 +1,31 @@ +variable tag string ramp +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable vtop equal ramp(1.0,5.0) +variable vbot equal -v_vtop +fix fxupdate bot electrode/conp v_vbot 1.979 couple top v_vtop symm on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ramp" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_etypes/.gitignore b/examples/electrode/check_etypes/.gitignore new file mode 100644 index 0000000000..69c2c775ff --- /dev/null +++ b/examples/electrode/check_etypes/.gitignore @@ -0,0 +1,2 @@ +log* +*csv diff --git a/examples/electrode/check_etypes/cap.data b/examples/electrode/check_etypes/cap.data new file mode 100644 index 0000000000..2b18fbf4db --- /dev/null +++ b/examples/electrode/check_etypes/cap.data @@ -0,0 +1,4766 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 + + 3776 atoms + 640 bonds + 320 angles + 5 atom types + 2 bond types + 1 angle types + +0 32.2 xlo xhi +0 34.4 ylo yhi +-68 68 zlo zhi + + Masses + + 1 67.070000 # 1 + 2 15.040000 # 2 + 3 57.119999 # 3 + 4 144.960007 # 4 + 5 12.001000 # 5 + + Atoms # full + +1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 +2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 +3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 +4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 +5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 +6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 +7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 +8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 +9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 +10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 +11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 +12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 +13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 +14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 +15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 +16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 +17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 +18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 +19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 +20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 +21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 +22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 +23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 +24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 +25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 +26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 +27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 +28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 +29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 +30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 +31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 +32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 +33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 +34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 +35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 +36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 +37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 +38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 +39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 +40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 +41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 +42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 +43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 +44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 +45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 +46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 +47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 +48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 +49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 +50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 +51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 +52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 +53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 +54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 +55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 +56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 +57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 +58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 +59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 +60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 +61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 +62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 +63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 +64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 +65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 +66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 +67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 +68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 +69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 +70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 +71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 +72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 +73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 +74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 +75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 +76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 +77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 +78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 +79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 +80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 +81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 +82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 +83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 +84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 +85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 +86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 +87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 +88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 +89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 +90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 +91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 +92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 +93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 +94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 +95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 +96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 +97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 +98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 +99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 +100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 +101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 +102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 +103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 +104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 +105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 +106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 +107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 +108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 +109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 +110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 +111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 +112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 +113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 +114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 +115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 +116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 +117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 +118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 +119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 +120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 +121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 +122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 +123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 +124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 +125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 +126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 +127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 +128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 +129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 +130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 +131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 +132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 +133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 +134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 +135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 +136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 +137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 +138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 +139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 +140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 +141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 +142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 +143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 +144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 +145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 +146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 +147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 +148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 +149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 +150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 +151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 +152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 +153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 +154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 +155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 +156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 +157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 +158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 +159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 +160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 +161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 +162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 +163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 +164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 +165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 +166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 +167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 +168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 +169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 +170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 +171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 +172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 +173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 +174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 +175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 +176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 +177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 +178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 +179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 +180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 +181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 +182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 +183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 +184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 +185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 +186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 +187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 +188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 +189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 +190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 +191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 +192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 +193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 +194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 +195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 +196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 +197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 +198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 +199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 +200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 +201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 +202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 +203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 +204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 +205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 +206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 +207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 +208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 +209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 +210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 +211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 +212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 +213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 +214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 +215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 +216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 +217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 +218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 +219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 +220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 +221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 +222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 +223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 +224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 +225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 +226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 +227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 +228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 +229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 +230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 +231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 +232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 +233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 +234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 +235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 +236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 +237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 +238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 +239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 +240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 +241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 +242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 +243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 +244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 +245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 +246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 +247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 +248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 +249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 +250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 +251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 +252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 +253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 +254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 +255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 +256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 +257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 +258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 +259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 +260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 +261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 +262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 +263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 +264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 +265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 +266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 +267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 +268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 +269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 +270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 +271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 +272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 +273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 +274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 +275 137 3 0.184800 33.160801 27.941422 -35.313431 # 3 +276 138 4 -0.780000 23.167212 24.583162 -23.523533 # 4 +277 139 1 0.437400 8.121981 7.877439 3.540337 # 1 +278 139 2 0.157800 7.095340 5.532143 4.565445 # 2 +279 139 3 0.184800 9.662801 7.896008 0.065216 # 3 +280 140 4 -0.780000 21.791847 11.237012 -34.582882 # 4 +281 141 1 0.437400 10.718676 2.628481 -34.863255 # 1 +282 141 2 0.157800 12.772816 2.020201 -33.151752 # 2 +283 141 3 0.184800 7.359186 1.175273 -33.865051 # 3 +284 142 4 -0.780000 1.941502 18.629868 -39.086163 # 4 +285 143 1 0.437400 24.617996 27.817202 -26.647705 # 1 +286 143 2 0.157800 24.553877 28.879915 -24.181366 # 2 +287 143 3 0.184800 21.787916 28.576834 -29.064800 # 3 +288 144 4 -0.780000 29.521500 30.470648 37.570892 # 4 +289 145 1 0.437400 8.995939 2.223667 35.953957 # 1 +290 145 2 0.157800 7.325775 0.129979 36.002350 # 2 +291 145 3 0.184800 12.757831 1.710657 35.395111 # 3 +292 146 4 -0.780000 4.631919 1.036715 -50.629311 # 4 +293 147 1 0.437400 24.015253 29.436737 -12.315418 # 1 +294 147 2 0.157800 25.578674 27.491467 -13.367321 # 2 +295 147 3 0.184800 25.730251 32.841221 -11.996544 # 3 +296 148 4 -0.780000 7.114256 21.694674 -44.469032 # 4 +297 149 1 0.437400 26.483709 6.171523 50.900185 # 1 +298 149 2 0.157800 24.987110 5.668388 48.700249 # 2 +299 149 3 0.184800 28.698761 9.306026 50.631279 # 3 +300 150 4 -0.780000 7.240283 13.357092 5.579582 # 4 +301 151 1 0.437400 20.962477 24.346350 -13.184406 # 1 +302 151 2 0.157800 21.575539 22.658361 -11.133602 # 2 +303 151 3 0.184800 19.314547 27.688059 -12.318058 # 3 +304 152 4 -0.780000 24.497496 28.717901 -17.232189 # 4 +305 153 1 0.437400 9.021979 17.468620 15.381905 # 1 +306 153 2 0.157800 8.315566 19.421995 13.571198 # 2 +307 153 3 0.184800 12.333442 15.539637 14.722595 # 3 +308 154 4 -0.780000 7.956770 2.897362 -4.826775 # 4 +309 155 1 0.437400 4.258383 15.703455 -5.132622 # 1 +310 155 2 0.157800 3.652078 17.962782 -6.508709 # 2 +311 155 3 0.184800 1.442554 13.359126 -4.228310 # 3 +312 156 4 -0.780000 2.100326 18.664888 -2.595657 # 4 +313 157 1 0.437400 30.905092 19.781454 -5.789627 # 1 +314 157 2 0.157800 30.458717 17.453808 -4.752068 # 2 +315 157 3 0.184800 31.364489 22.574295 -3.210152 # 3 +316 158 4 -0.780000 2.006850 30.980968 25.497223 # 4 +317 159 1 0.437400 32.793777 26.442825 9.491325 # 1 +318 159 2 0.157800 30.595676 26.622686 8.003845 # 2 +319 159 3 0.184800 34.817577 23.285604 8.888733 # 3 +320 160 4 -0.780000 13.933590 0.408456 -50.710526 # 4 +321 161 1 0.437400 11.863605 8.988724 -28.896362 # 1 +322 161 2 0.157800 12.777975 10.072893 -26.564892 # 2 +323 161 3 0.184800 13.283802 5.564474 -29.745358 # 3 +324 162 4 -0.780000 26.771507 2.904268 -50.527889 # 4 +325 163 1 0.437400 1.724825 28.344038 -24.689953 # 1 +326 163 2 0.157800 0.304135 28.599321 -22.360954 # 2 +327 163 3 0.184800 0.017442 29.797314 -27.786057 # 3 +328 164 4 -0.780000 25.706789 30.634565 -43.926750 # 4 +329 165 1 0.437400 13.264027 22.911348 -25.396812 # 1 +330 165 2 0.157800 15.324677 23.646589 -23.867558 # 2 +331 165 3 0.184800 13.480458 19.558748 -27.026546 # 3 +332 166 4 -0.780000 16.521196 17.282541 18.417618 # 4 +333 167 1 0.437400 24.375769 8.078313 29.679024 # 1 +334 167 2 0.157800 23.932095 7.804412 26.971039 # 2 +335 167 3 0.184800 23.864782 11.556185 31.114868 # 3 +336 168 4 -0.780000 9.958583 23.462677 5.533562 # 4 +337 169 1 0.437400 16.340017 29.711540 13.072876 # 1 +338 169 2 0.157800 17.851725 27.541464 13.913460 # 2 +339 169 3 0.184800 14.117226 31.434532 15.626480 # 3 +340 170 4 -0.780000 11.772585 15.169285 -45.878475 # 4 +341 171 1 0.437400 30.511658 33.108185 2.824242 # 1 +342 171 2 0.157800 31.392250 30.862520 1.842941 # 2 +343 171 3 0.184800 27.702953 32.674976 5.316208 # 3 +344 172 4 -0.780000 31.581903 21.398464 -17.048038 # 4 +345 173 1 0.437400 3.805866 5.573971 51.244934 # 1 +346 173 2 0.157800 2.634036 3.280509 50.358810 # 2 +347 173 3 0.184800 1.545857 8.634463 50.895027 # 3 +348 174 4 -0.780000 3.371896 9.761937 -13.454350 # 4 +349 175 1 0.437400 28.611795 32.010220 -16.693153 # 1 +350 175 2 0.157800 26.314445 33.564407 -16.492203 # 2 +351 175 3 0.184800 28.685373 30.354071 -20.114269 # 3 +352 176 4 -0.780000 11.537973 30.931118 -33.775734 # 4 +353 177 1 0.437400 7.634578 -1.735639 18.501907 # 1 +354 177 2 0.157800 7.647476 0.514298 17.105293 # 2 +355 177 3 0.184800 4.399027 -2.243072 20.537399 # 3 +356 178 4 -0.780000 1.316036 0.277444 40.767570 # 4 +357 179 1 0.437400 33.176403 0.842189 -18.016090 # 1 +358 179 2 0.157800 35.503357 -0.429436 -18.799072 # 2 +359 179 3 0.184800 31.519258 2.674492 -20.858448 # 3 +360 180 4 -0.780000 10.053657 0.199135 -38.412285 # 4 +361 181 1 0.437400 0.983403 1.497694 -27.245548 # 1 +362 181 2 0.157800 1.360255 3.157468 -25.053574 # 2 +363 181 3 0.184800 4.186035 0.494138 -28.910973 # 3 +364 182 4 -0.780000 28.655401 20.196930 -10.325176 # 4 +365 183 1 0.437400 29.157421 22.940300 -49.630318 # 1 +366 183 2 0.157800 27.808958 22.028151 -47.538509 # 2 +367 183 3 0.184800 27.951077 26.483423 -50.600796 # 3 +368 184 4 -0.780000 17.332878 24.348154 19.660278 # 4 +369 185 1 0.437400 15.260926 30.243299 -26.681522 # 1 +370 185 2 0.157800 16.842281 30.201242 -24.530216 # 2 +371 185 3 0.184800 15.898308 33.197254 -29.004173 # 3 +372 186 4 -0.780000 11.314540 14.271144 -25.570007 # 4 +373 187 1 0.437400 9.756154 6.144032 51.220833 # 1 +374 187 2 0.157800 7.511622 7.159997 50.181496 # 2 +375 187 3 0.184800 12.818510 8.352066 50.866089 # 3 +376 188 4 -0.780000 15.656326 11.039828 22.844666 # 4 +377 189 1 0.437400 6.242632 16.480688 -37.146580 # 1 +378 189 2 0.157800 3.564867 15.903360 -36.773003 # 2 +379 189 3 0.184800 7.032450 18.161573 -40.510971 # 3 +380 190 4 -0.780000 6.251844 11.859858 -1.325066 # 4 +381 191 1 0.437400 20.698877 11.136329 -12.502747 # 1 +382 191 2 0.157800 19.435905 8.932034 -13.484085 # 2 +383 191 3 0.184800 21.213057 14.009415 -15.001701 # 3 +384 192 4 -0.780000 11.145644 34.081123 -12.927677 # 4 +385 193 1 0.437400 20.916170 13.193126 -40.926834 # 1 +386 193 2 0.157800 23.469995 13.729362 -39.968880 # 2 +387 193 3 0.184800 18.686501 11.311105 -38.497131 # 3 +388 194 4 -0.780000 10.087067 22.662954 -28.854046 # 4 +389 195 1 0.437400 9.925173 12.940336 -5.070240 # 1 +390 195 2 0.157800 7.834796 14.715244 -4.783302 # 2 +391 195 3 0.184800 12.230753 12.875051 -2.029549 # 3 +392 196 4 -0.780000 21.655748 8.325607 -41.456696 # 4 +393 197 1 0.437400 33.403275 9.943209 -8.184399 # 1 +394 197 2 0.157800 32.926559 11.195249 -10.516758 # 2 +395 197 3 0.184800 30.519520 7.835890 -6.810810 # 3 +396 198 4 -0.780000 30.808546 18.325769 -50.346832 # 4 +397 199 1 0.437400 8.950368 22.020868 -23.909996 # 1 +398 199 2 0.157800 8.879248 19.281042 -24.065758 # 2 +399 199 3 0.184800 7.870787 23.333485 -20.397671 # 3 +400 200 4 -0.780000 20.738062 26.139629 -42.381157 # 4 +401 201 1 0.437400 22.706219 28.022749 1.114693 # 1 +402 201 2 0.157800 20.601471 28.359097 -0.530731 # 2 +403 201 3 0.184800 23.062189 30.625101 3.891533 # 3 +404 202 4 -0.780000 1.121713 24.580456 -30.641087 # 4 +405 203 1 0.437400 27.654678 13.922215 0.863655 # 1 +406 203 2 0.157800 28.907948 13.455167 -1.461441 # 2 +407 203 3 0.184800 25.577692 11.261535 2.512337 # 3 +408 204 4 -0.780000 12.762989 8.494413 -5.302475 # 4 +409 205 1 0.437400 20.055109 12.373294 -50.019638 # 1 +410 205 2 0.157800 21.322502 10.667624 -51.801376 # 2 +411 205 3 0.184800 20.160990 16.037489 -50.882351 # 3 +412 206 4 -0.780000 8.671290 27.996225 -18.735317 # 4 +413 207 1 0.437400 30.529469 12.384202 14.219505 # 1 +414 207 2 0.157800 29.230507 12.517478 11.864388 # 2 +415 207 3 0.184800 33.919666 10.591398 14.069336 # 3 +416 208 4 -0.780000 3.260486 18.374569 4.459312 # 4 +417 209 1 0.437400 25.051966 28.564137 35.470024 # 1 +418 209 2 0.157800 24.339165 26.694304 33.596596 # 2 +419 209 3 0.184800 22.558081 31.216124 36.425499 # 3 +420 210 4 -0.780000 16.965607 24.691195 11.427185 # 4 +421 211 1 0.437400 15.316324 18.672073 -10.890369 # 1 +422 211 2 0.157800 14.532648 16.463957 -12.092884 # 2 +423 211 3 0.184800 12.496564 20.706366 -9.610756 # 3 +424 212 4 -0.780000 15.000766 17.299141 2.561813 # 4 +425 213 1 0.437400 29.142435 26.091339 -28.539650 # 1 +426 213 2 0.157800 29.798119 23.490988 -28.321983 # 2 +427 213 3 0.184800 28.208656 27.171997 -32.088348 # 3 +428 214 4 -0.780000 18.650879 11.736882 -2.618332 # 4 +429 215 1 0.437400 28.318716 27.199030 50.812233 # 1 +430 215 2 0.157800 31.023380 27.341311 50.554649 # 2 +431 215 3 0.184800 26.893112 23.708479 50.599342 # 3 +432 216 4 -0.780000 3.737570 4.908756 27.774269 # 4 +433 217 1 0.437400 16.703112 8.486720 -23.485058 # 1 +434 217 2 0.157800 17.742035 8.827299 -21.171814 # 2 +435 217 3 0.184800 15.919927 4.855494 -24.525616 # 3 +436 218 4 -0.780000 5.351108 5.243233 0.570435 # 4 +437 219 1 0.437400 15.020542 19.391665 6.906914 # 1 +438 219 2 0.157800 15.129250 20.755919 9.250320 # 2 +439 219 3 0.184800 11.544974 18.338284 5.768860 # 3 +440 220 4 -0.780000 16.456217 33.238819 -15.075500 # 4 +441 221 1 0.437400 15.065376 28.290941 7.971199 # 1 +442 221 2 0.157800 13.617172 26.061026 7.961266 # 2 +443 221 3 0.184800 18.759340 28.032066 7.300766 # 3 +444 222 4 -0.780000 20.599014 4.654260 14.737602 # 4 +445 223 1 0.437400 12.683517 3.600190 -21.605633 # 1 +446 223 2 0.157800 14.765049 2.063145 -20.638481 # 2 +447 223 3 0.184800 10.975397 5.791166 -18.913769 # 3 +448 224 4 -0.780000 23.883575 2.840132 -31.544460 # 4 +449 225 1 0.437400 21.759789 20.540594 -20.152813 # 1 +450 225 2 0.157800 24.313984 21.203266 -20.887955 # 2 +451 225 3 0.184800 21.199545 16.962778 -19.041782 # 3 +452 226 4 -0.780000 2.735005 11.722875 -28.024643 # 4 +453 227 1 0.437400 17.117920 17.138981 -44.210777 # 1 +454 227 2 0.157800 16.058237 16.315722 -46.604706 # 2 +455 227 3 0.184800 14.647620 17.143574 -41.341492 # 3 +456 228 4 -0.780000 21.213917 31.398085 -24.731701 # 4 +457 229 1 0.437400 9.383109 10.832394 31.823944 # 1 +458 229 2 0.157800 7.434114 10.614493 33.721619 # 2 +459 229 3 0.184800 10.486766 14.293174 30.757263 # 3 +460 230 4 -0.780000 2.146143 7.666954 36.253822 # 4 +461 231 1 0.437400 16.271721 26.719418 -33.314709 # 1 +462 231 2 0.157800 18.612677 26.860518 -31.795303 # 2 +463 231 3 0.184800 15.898554 29.078508 -36.219780 # 3 +464 232 4 -0.780000 29.354076 29.069651 -12.490330 # 4 +465 233 1 0.437400 8.955527 8.043998 -34.392570 # 1 +466 233 2 0.157800 9.561586 10.249440 -33.039169 # 2 +467 233 3 0.184800 5.300500 7.165803 -34.121284 # 3 +468 234 4 -0.780000 19.184221 31.335737 -32.691807 # 4 +469 235 1 0.437400 22.539534 27.476343 -50.961243 # 1 +470 235 2 0.157800 21.086908 25.336233 -51.791451 # 2 +471 235 3 0.184800 23.992037 27.098150 -47.454826 # 3 +472 236 4 -0.780000 4.454548 19.069441 -23.360397 # 4 +473 237 1 0.437400 11.263318 30.892817 35.007004 # 1 +474 237 2 0.157800 12.401859 30.121227 37.306404 # 2 +475 237 3 0.184800 13.721581 31.716339 32.162857 # 3 +476 238 4 -0.780000 24.920288 19.863306 41.724739 # 4 +477 239 1 0.437400 12.829811 14.011826 -30.103741 # 1 +478 239 2 0.157800 14.050036 16.039164 -28.659210 # 2 +479 239 3 0.184800 10.857722 14.984815 -33.271492 # 3 +480 240 4 -0.780000 20.521629 32.818684 -50.612644 # 4 +481 241 1 0.437400 10.271194 19.888863 -47.397682 # 1 +482 241 2 0.157800 12.972912 19.617865 -46.940178 # 2 +483 241 3 0.184800 9.638357 21.339119 -50.802990 # 3 +484 242 4 -0.780000 24.933554 23.790396 -29.536301 # 4 +485 243 1 0.437400 4.821205 29.254646 -40.823181 # 1 +486 243 2 0.157800 3.855613 29.677193 -38.310966 # 2 +487 243 3 0.184800 4.454057 25.949631 -42.678989 # 3 +488 244 4 -0.780000 25.504114 11.901259 -27.020641 # 4 +489 245 1 0.437400 12.704889 31.834558 -41.050766 # 1 +490 245 2 0.157800 12.253845 30.890833 -38.539948 # 2 +491 245 3 0.184800 9.707267 32.382278 -43.424507 # 3 +492 246 4 -0.780000 10.387763 21.940886 16.127945 # 4 +493 247 1 0.437400 26.386671 20.734053 15.056686 # 1 +494 247 2 0.157800 26.662924 23.225487 14.181725 # 2 +495 247 3 0.184800 28.516232 19.522726 17.887787 # 3 +496 248 4 -0.780000 0.577562 33.056431 -23.189194 # 4 +497 249 1 0.437400 25.138563 12.083449 -45.644688 # 1 +498 249 2 0.157800 23.381924 9.980264 -45.358963 # 2 +499 249 3 0.184800 28.363058 11.146909 -47.378471 # 3 +500 250 4 -0.780000 32.068077 5.829730 23.753174 # 4 +501 251 1 0.437400 8.922976 23.014624 -39.611496 # 1 +502 251 2 0.157800 6.357481 22.900785 -40.667755 # 2 +503 251 3 0.184800 11.775533 23.114141 -42.198105 # 3 +504 252 4 -0.780000 0.593776 13.676888 -34.675938 # 4 +505 253 1 0.437400 12.750584 2.951805 -4.034687 # 1 +506 253 2 0.157800 12.631189 1.205012 -2.085014 # 2 +507 253 3 0.184800 11.998966 1.720450 -7.599545 # 3 +508 254 4 -0.780000 12.939992 3.693869 1.039101 # 4 +509 255 1 0.437400 15.157009 32.687672 -10.745144 # 1 +510 255 2 0.157800 17.727787 33.423618 -10.383747 # 2 +511 255 3 0.184800 14.733234 29.334858 -12.470856 # 3 +512 256 4 -0.780000 17.599672 30.004288 2.593781 # 4 +513 257 1 0.437400 26.788582 22.488459 -25.094284 # 1 +514 257 2 0.157800 24.547367 20.932320 -25.073849 # 2 +515 257 3 0.184800 29.828337 21.205038 -23.075207 # 3 +516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 +517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 +518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 +519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 +520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 +521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 +522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 +523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 +524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 +525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 +526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 +527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 +528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 +529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 +530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 +531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 +532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 +533 267 1 0.437400 20.442034 0.052638 -29.040234 # 1 +534 267 2 0.157800 23.041185 -0.661311 -28.643692 # 2 +535 267 3 0.184800 19.593746 3.419591 -27.543926 # 3 +536 268 4 -0.780000 29.686710 4.718233 -25.865005 # 4 +537 269 1 0.437400 26.263224 4.648863 -12.886269 # 1 +538 269 2 0.157800 28.821350 4.946483 -12.253166 # 2 +539 269 3 0.184800 23.566542 7.024539 -11.311459 # 3 +540 270 4 -0.780000 31.970795 34.324547 32.093689 # 4 +541 271 1 0.437400 27.845316 27.037426 40.528351 # 1 +542 271 2 0.157800 30.538435 27.365915 40.456337 # 2 +543 271 3 0.184800 26.702845 23.832569 38.948425 # 3 +544 272 4 -0.780000 25.707281 16.662140 20.592674 # 4 +545 273 1 0.437400 23.701782 6.706645 -28.120251 # 1 +546 273 2 0.157800 21.648500 8.074720 -27.025909 # 2 +547 273 3 0.184800 25.056633 7.963605 -31.439156 # 3 +548 274 4 -0.780000 16.780989 2.705790 -8.885860 # 4 +549 275 1 0.437400 8.142739 30.359631 22.900726 # 1 +550 275 2 0.157800 9.911538 32.322044 22.847740 # 2 +551 275 3 0.184800 9.674224 26.892914 23.489967 # 3 +552 276 4 -0.780000 12.201396 27.128315 -23.972916 # 4 +553 277 1 0.437400 6.711118 13.730494 -46.761917 # 1 +554 277 2 0.157800 6.792433 11.180552 -45.857574 # 2 +555 277 3 0.184800 4.321274 16.104530 -44.984756 # 3 +556 278 4 -0.780000 19.736601 17.665884 -39.219131 # 4 +557 279 1 0.437400 33.519966 29.192282 -45.711517 # 1 +558 279 2 0.157800 33.878147 31.829309 -46.493027 # 2 +559 279 3 0.184800 30.052139 27.841494 -45.902847 # 3 +560 280 4 -0.780000 3.431470 10.026488 42.055099 # 4 +561 281 1 0.437400 27.016069 15.340961 26.044907 # 1 +562 281 2 0.157800 27.876024 14.150416 23.713875 # 2 +563 281 3 0.184800 28.879204 14.456040 29.237869 # 3 +564 282 4 -0.780000 15.676717 17.343874 -32.406670 # 4 +565 283 1 0.437400 28.935093 17.030210 -40.220257 # 1 +566 283 2 0.157800 29.803892 16.921228 -37.673851 # 2 +567 283 3 0.184800 25.026907 17.262907 -40.715919 # 3 +568 284 4 -0.780000 4.851054 25.060398 -24.103069 # 4 +569 285 1 0.437400 27.644976 4.993970 -18.779858 # 1 +570 285 2 0.157800 25.766855 4.241441 -17.131783 # 2 +571 285 3 0.184800 26.465162 6.195324 -22.160629 # 3 +572 286 4 -0.780000 12.452099 10.561470 12.984756 # 4 +573 287 1 0.437400 27.607880 15.962888 -31.481411 # 1 +574 287 2 0.157800 30.196959 15.120354 -30.967995 # 2 +575 287 3 0.184800 27.217516 19.642847 -32.587749 # 3 +576 288 4 -0.780000 18.856625 14.128879 44.932487 # 4 +577 289 1 0.437400 25.187696 26.957870 -2.371590 # 1 +578 289 2 0.157800 26.332378 29.304152 -3.093430 # 2 +579 289 3 0.184800 26.194069 23.777388 -4.229111 # 3 +580 290 4 -0.780000 27.635885 4.098389 39.188423 # 4 +581 291 1 0.437400 25.603609 5.401032 -40.297394 # 1 +582 291 2 0.157800 27.171944 7.566123 -40.821640 # 2 +583 291 3 0.184800 25.347626 4.814569 -36.549240 # 3 +584 292 4 -0.780000 26.897411 31.550995 -28.565956 # 4 +585 293 1 0.437400 10.226974 32.011402 9.831078 # 1 +586 293 2 0.157800 8.932925 31.950119 12.193710 # 2 +587 293 3 0.184800 9.602366 29.086399 7.518784 # 3 +588 294 4 -0.780000 7.105658 17.631519 -8.970688 # 4 +589 295 1 0.437400 32.311043 29.628508 33.537666 # 1 +590 295 2 0.157800 32.044987 27.363422 34.947929 # 2 +591 295 3 0.184800 34.249104 29.194906 30.281395 # 3 +592 296 4 -0.780000 4.583523 33.645325 -37.541031 # 4 +593 297 1 0.437400 8.409041 26.617226 -26.870926 # 1 +594 297 2 0.157800 8.285472 27.979477 -24.446400 # 2 +595 297 3 0.184800 5.738524 27.212185 -29.496567 # 3 +596 298 4 -0.780000 1.674709 20.993404 20.065453 # 4 +597 299 1 0.437400 3.572974 8.640812 31.520622 # 1 +598 299 2 0.157800 2.790526 6.145131 32.193176 # 2 +599 299 3 0.184800 2.030679 10.150857 28.356865 # 3 +600 300 4 -0.780000 10.970361 28.035986 12.224174 # 4 +601 301 1 0.437400 11.122551 14.190900 8.593559 # 1 +602 301 2 0.157800 12.877347 14.471805 10.588829 # 2 +603 301 3 0.184800 12.473472 13.587623 5.062195 # 3 +604 302 4 -0.780000 27.476816 3.785727 -8.465839 # 4 +605 303 1 0.437400 31.158007 5.485623 10.367294 # 1 +606 303 2 0.157800 29.491650 6.667786 8.559761 # 2 +607 303 3 0.184800 30.103605 5.401114 14.003395 # 3 +608 304 4 -0.780000 13.616926 33.832977 -24.451878 # 4 +609 305 1 0.437400 30.361187 0.745690 36.663452 # 1 +610 305 2 0.157800 32.150745 -1.290210 36.414154 # 2 +611 305 3 0.184800 31.171886 3.999477 34.838638 # 3 +612 306 4 -0.780000 7.309316 1.709525 22.025558 # 4 +613 307 1 0.437400 24.778294 -2.349430 9.833618 # 1 +614 307 2 0.157800 23.939096 -3.640100 11.975296 # 2 +615 307 3 0.184800 27.307674 0.492703 10.211037 # 3 +616 308 4 -0.780000 20.587835 23.424244 44.766411 # 4 +617 309 1 0.437400 24.279835 10.148758 -22.468136 # 1 +618 309 2 0.157800 22.410559 10.275801 -24.340469 # 2 +619 309 3 0.184800 23.904579 12.209836 -19.265797 # 3 +620 310 4 -0.780000 32.074833 29.455929 -40.636551 # 4 +621 311 1 0.437400 5.052746 14.790273 -31.987110 # 1 +622 311 2 0.157800 4.795902 12.031156 -32.112606 # 2 +623 311 3 0.184800 2.309020 16.662600 -30.143002 # 3 +624 312 4 -0.780000 9.397727 27.105139 -12.510132 # 4 +625 313 1 0.437400 30.562019 -2.201572 15.023643 # 1 +626 313 2 0.157800 32.786652 -3.411898 16.108475 # 2 +627 313 3 0.184800 31.198418 0.980616 13.081154 # 3 +628 314 4 -0.780000 20.779087 3.207268 37.276276 # 4 +629 315 1 0.437400 5.322365 30.800713 5.498833 # 1 +630 315 2 0.157800 6.580791 32.087593 3.423141 # 2 +631 315 3 0.184800 5.138852 27.036852 5.208252 # 3 +632 316 4 -0.780000 23.496773 7.865203 -16.553719 # 4 +633 317 1 0.437400 6.242386 7.881146 -27.361660 # 1 +634 317 2 0.157800 5.472713 8.048492 -29.941685 # 2 +635 317 3 0.184800 4.952637 4.827051 -25.543644 # 3 +636 318 4 -0.780000 28.354460 14.258497 40.081642 # 4 +637 319 1 0.437400 15.646008 20.353516 -36.484505 # 1 +638 319 2 0.157800 17.907492 19.826677 -35.207047 # 2 +639 319 3 0.184800 16.023108 21.933521 -39.913635 # 3 +640 320 4 -0.780000 8.543299 11.971908 -29.425232 # 4 +641 321 1 0.437400 19.857962 6.894666 19.005424 # 1 +642 321 2 0.157800 18.826406 4.444077 18.431351 # 2 +643 321 3 0.184800 20.179293 7.765209 22.698921 # 3 +644 322 4 -0.780000 20.699369 15.122208 29.698181 # 4 +645 323 1 0.437400 14.089711 0.114576 27.446007 # 1 +646 323 2 0.157800 12.010635 -0.682193 28.909508 # 2 +647 323 3 0.184800 14.297545 -1.046819 23.779022 # 3 +648 324 4 -0.780000 11.434424 30.137007 26.879890 # 4 +649 325 1 0.437400 12.656247 21.938393 37.672035 # 1 +650 325 2 0.157800 13.418304 23.098822 35.376862 # 2 +651 325 3 0.184800 12.958172 23.877481 40.964180 # 3 +652 326 4 -0.780000 3.266259 24.279621 32.798073 # 4 +653 327 1 0.437400 27.913366 13.820138 -10.750671 # 1 +654 327 2 0.157800 27.055744 11.908460 -12.455750 # 2 +655 327 3 0.184800 28.835106 12.548906 -7.226780 # 3 +656 328 4 -0.780000 13.811003 11.482059 -20.281563 # 4 +657 329 1 0.437400 17.931812 2.905531 -51.250168 # 1 +658 329 2 0.157800 16.250103 4.587925 -49.905960 # 2 +659 329 3 0.184800 21.674051 3.163734 -50.571606 # 3 +660 330 4 -0.780000 23.474909 27.267414 49.977295 # 4 +661 331 1 0.437400 26.623003 25.390610 -20.258865 # 1 +662 331 2 0.157800 25.216808 27.400198 -21.168667 # 2 +663 331 3 0.184800 28.834002 26.053299 -17.329285 # 3 +664 332 4 -0.780000 1.516745 5.234687 -29.574097 # 4 +665 333 1 0.437400 23.646261 14.606425 40.110718 # 1 +666 333 2 0.157800 21.390921 13.546811 41.157784 # 2 +667 333 3 0.184800 24.910954 13.393376 36.755096 # 3 +668 334 4 -0.780000 21.561535 15.300100 -45.218189 # 4 +669 335 1 0.437400 31.447893 25.515963 1.573685 # 1 +670 335 2 0.157800 31.957773 26.443138 4.072670 # 2 +671 335 3 0.184800 27.912506 24.012676 1.152542 # 3 +672 336 4 -0.780000 19.870613 30.586897 16.104118 # 4 +673 337 1 0.437400 28.647049 17.406288 50.810982 # 1 +674 337 2 0.157800 27.807362 19.083384 49.013458 # 2 +675 337 3 0.184800 26.793741 13.943916 50.897133 # 3 +676 338 4 -0.780000 22.637678 28.112623 40.594421 # 4 +677 339 1 0.437400 17.343441 6.199769 34.520653 # 1 +678 339 2 0.157800 17.724470 6.036919 31.899071 # 2 +679 339 3 0.184800 16.342350 9.580879 36.203857 # 3 +680 340 4 -0.780000 12.463890 18.565239 -14.676517 # 4 +681 341 1 0.437400 21.821205 15.815145 -25.059387 # 1 +682 341 2 0.157800 21.121178 17.641706 -23.129818 # 2 +683 341 3 0.184800 23.741211 16.950968 -28.213390 # 3 +684 342 4 -0.780000 17.315804 32.915199 -40.132153 # 4 +685 343 1 0.437400 32.245449 23.174210 16.008759 # 1 +686 343 2 0.157800 30.872051 23.527174 18.315964 # 2 +687 343 3 0.184800 33.836140 26.414761 14.732697 # 3 +688 344 4 -0.780000 21.184191 10.478905 10.953758 # 4 +689 345 1 0.437400 13.082970 5.519677 12.286911 # 1 +690 345 2 0.157800 11.196251 5.344294 14.197464 # 2 +691 345 3 0.184800 16.208708 3.485499 12.610008 # 3 +692 346 4 -0.780000 19.782787 19.356283 -13.885082 # 4 +693 347 1 0.437400 26.537388 23.655874 8.606209 # 1 +694 347 2 0.157800 26.528053 24.610491 11.118576 # 2 +695 347 3 0.184800 26.408535 26.071785 5.635719 # 3 +696 348 4 -0.780000 29.455784 26.571640 -23.840015 # 4 +697 349 1 0.437400 29.684254 11.032201 7.468765 # 1 +698 349 2 0.157800 30.007305 9.320297 5.454071 # 2 +699 349 3 0.184800 26.032297 11.996283 8.137825 # 3 +700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 +701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 +702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 +703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 +704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 +705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 +706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 +707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 +708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 +709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 +710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 +711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 +712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 +713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 +714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 +715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 +716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 +717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 +718 359 2 0.157800 14.030260 28.300636 -1.335243 # 2 +719 359 3 0.184800 11.636117 27.524305 -6.153854 # 3 +720 360 4 -0.780000 17.817331 29.833662 23.547302 # 4 +721 361 1 0.437400 12.296469 26.881086 -29.940327 # 1 +722 361 2 0.157800 11.303362 28.551424 -28.028904 # 2 +723 361 3 0.184800 9.739203 26.178816 -32.617580 # 3 +724 362 4 -0.780000 18.228579 4.227629 7.904724 # 4 +725 363 1 0.437400 15.318413 20.922279 -18.232384 # 1 +726 363 2 0.157800 15.544426 21.149071 -15.525387 # 2 +727 363 3 0.184800 13.934327 23.916422 -20.043030 # 3 +728 364 4 -0.780000 11.867904 18.599768 -20.614758 # 4 +729 365 1 0.437400 6.712346 2.689403 11.327850 # 1 +730 365 2 0.157800 9.144691 3.640165 10.943497 # 2 +731 365 3 0.184800 3.943439 5.042278 10.109802 # 3 +732 366 4 -0.780000 20.230146 6.342231 45.236160 # 4 +733 367 1 0.437400 24.454382 5.065308 42.761040 # 1 +734 367 2 0.157800 22.836422 4.658476 40.598976 # 2 +735 367 3 0.184800 24.460032 2.472717 45.582443 # 3 +736 368 4 -0.780000 7.352307 21.090611 37.046753 # 4 +737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 +738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 +739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 +740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 +741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 +742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 +743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 +744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 +745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 +746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 +747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 +748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 +749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 +750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 +751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 +752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 +753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 +754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 +755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 +756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 +757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 +758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 +759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 +760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 +761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 +762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 +763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 +764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 +765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 +766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 +767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 +768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 +769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 +770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 +771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 +772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 +773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 +774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 +775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 +776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 +777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 +778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 +779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 +780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 +781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 +782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 +783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 +784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 +785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 +786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 +787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 +788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 +789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 +790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 +791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 +792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 +793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 +794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 +795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 +796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 +797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 +798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 +799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 +800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 +801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 +802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 +803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 +804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 +805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 +806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 +807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 +808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 +809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 +810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 +811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 +812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 +813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 +814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 +815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 +816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 +817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 +818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 +819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 +820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 +821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 +822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 +823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 +824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 +825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 +826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 +827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 +828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 +829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 +830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 +831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 +832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 +833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 +834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 +835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 +836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 +837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 +838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 +839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 +840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 +841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 +842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 +843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 +844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 +845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 +846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 +847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 +848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 +849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 +850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 +851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 +852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 +853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 +854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 +855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 +856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 +857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 +858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 +859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 +860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 +861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 +862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 +863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 +864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 +865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 +866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 +867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 +868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 +869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 +870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 +871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 +872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 +873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 +874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 +875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 +876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 +877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 +878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 +879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 +880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 +881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 +882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 +883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 +884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 +885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 +886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 +887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 +888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 +889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 +890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 +891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 +892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 +893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 +894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 +895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 +896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 +897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 +898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 +899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 +900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 +901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 +902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 +903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 +904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 +905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 +906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 +907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 +908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 +909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 +910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 +911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 +912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 +913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 +914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 +915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 +916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 +917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 +918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 +919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 +920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 +921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 +922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 +923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 +924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 +925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 +926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 +927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 +928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 +929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 +930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 +931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 +932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 +933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 +934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 +935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 +936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 +937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 +938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 +939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 +940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 +941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 +942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 +943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 +944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 +945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 +946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 +947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 +948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 +949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 +950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 +951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 +952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 +953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 +954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 +955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 +956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 +957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 +958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 +959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 +960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 +961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 +962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 +963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 +964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 +965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 +966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 +967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 +968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 +969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 +970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 +971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 +972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 +973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 +974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 +975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 +976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 +977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 +978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 +979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 +980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 +981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 +982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 +983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 +984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 +985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 +986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 +987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 +988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 +989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 +990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 +991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 +992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 +993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 +994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 +995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 +996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 +997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 +998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 +999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 +1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 +1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 +1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 +1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 +1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 +1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 +1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 +1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 +1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 +1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 +1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 +1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 +1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 +1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 +1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 +1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 +1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 +1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 +1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 +1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 +1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 +1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 +1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 +1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 +1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 +1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 +1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 +1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 +1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 +1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 +1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 +1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 +1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 +1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 +1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 +1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 +1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 +1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 +1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 +1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 +1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 +1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 +1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 +1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 +1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 +1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 +1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 +1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 +1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 +1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 +1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 +1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 +1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 +1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 +1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 +1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 +1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 +1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 +1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 +1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 +1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 +1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 +1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 +1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 +1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 +1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 +1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 +1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 +1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 +1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 +1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 +1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 +1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 +1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 +1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 +1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 +1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 +1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 +1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 +1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 +1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 +1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 +1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 +1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 +1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 +1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 +1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 +1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 +1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 +1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 +1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 +1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 +1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 +1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 +1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 +1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 +1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 +1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 +1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 +1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 +1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 +1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 +1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 +1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 +1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 +1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 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12.956451 32.135754 -4.665855 # 4 +1125 563 1 0.437400 4.382445 1.337140 32.461723 # 1 +1126 563 2 0.157800 2.310002 3.066217 32.657562 # 2 +1127 563 3 0.184800 4.258015 -0.964360 29.517357 # 3 +1128 564 4 -0.780000 9.571904 32.981125 39.315552 # 4 +1129 565 1 0.437400 17.286816 7.952336 11.917847 # 1 +1130 565 2 0.157800 19.000093 6.098349 11.298874 # 2 +1131 565 3 0.184800 15.872759 10.209187 9.098236 # 3 +1132 566 4 -0.780000 31.468283 21.566942 50.529099 # 4 +1133 567 1 0.437400 21.877831 16.167683 -34.963013 # 1 +1134 567 2 0.157800 22.725994 14.282068 -36.730995 # 2 +1135 567 3 0.184800 23.139574 19.653641 -35.858376 # 3 +1136 568 4 -0.780000 3.829204 19.757555 46.685753 # 4 +1137 569 1 0.437400 17.449692 5.084303 2.417046 # 1 +1138 569 2 0.157800 18.030203 6.808164 4.402664 # 2 +1139 569 3 0.184800 17.951958 1.368355 3.464859 # 3 +1140 570 4 -0.780000 32.002975 13.674789 25.015182 # 4 +1141 571 1 0.437400 17.773972 24.331718 0.745674 # 1 +1142 571 2 0.157800 18.821371 25.527315 2.941551 # 2 +1143 571 3 0.184800 18.265182 20.526209 0.808434 # 3 +1144 572 4 -0.780000 5.506124 22.765705 -15.401913 # 4 +1145 573 1 0.437400 19.884615 24.554161 15.444794 # 1 +1146 573 2 0.157800 21.840612 25.661951 13.920174 # 2 +1147 573 3 0.184800 20.440559 20.905893 16.559441 # 3 +1148 574 4 -0.780000 27.821487 10.059655 17.313950 # 4 +1149 575 1 0.437400 24.568371 28.233530 15.538879 # 1 +1150 575 2 0.157800 26.641182 26.937136 14.383171 # 2 +1151 575 3 0.184800 25.678537 30.812901 18.097488 # 3 +1152 576 4 -0.780000 2.347098 32.742523 -4.792904 # 4 +1153 577 1 0.437400 14.412148 20.145573 15.482132 # 1 +1154 577 2 0.157800 15.933929 21.386606 17.321426 # 2 +1155 577 3 0.184800 16.326014 18.484552 12.630920 # 3 +1156 578 4 -0.780000 22.968100 21.562546 12.296455 # 4 +1157 579 1 0.437400 9.274402 22.640877 33.051941 # 1 +1158 579 2 0.157800 11.750106 23.248188 32.020981 # 2 +1159 579 3 0.184800 7.681869 19.515312 31.602814 # 3 +1160 580 4 -0.780000 7.417040 1.653525 50.516365 # 4 +1161 581 1 0.437400 13.819110 4.724843 5.774689 # 1 +1162 581 2 0.157800 11.916300 6.189403 4.462082 # 2 +1163 581 3 0.184800 12.623082 2.217991 8.431496 # 3 +1164 582 4 -0.780000 26.443174 15.738771 -35.842838 # 4 +1165 583 1 0.437400 2.953894 16.335781 22.165077 # 1 +1166 583 2 0.157800 4.931509 17.957369 23.041138 # 2 +1167 583 3 0.184800 3.525560 12.530207 22.166115 # 3 +1168 584 4 -0.780000 0.760338 13.924134 10.302444 # 4 +1169 585 1 0.437400 21.855721 23.050661 38.783066 # 1 +1170 585 2 0.157800 20.100801 23.804159 40.642715 # 2 +1171 585 3 0.184800 21.787672 19.347967 37.761681 # 3 +1172 586 4 -0.780000 28.626904 10.029965 32.086235 # 4 +1173 587 1 0.437400 25.421940 20.667801 23.216713 # 1 +1174 587 2 0.157800 23.338072 20.656336 24.993393 # 2 +1175 587 3 0.184800 27.450161 23.825516 22.665550 # 3 +1176 588 4 -0.780000 8.993606 33.546444 32.277977 # 4 +1177 589 1 0.437400 16.432386 26.474190 33.967056 # 1 +1178 589 2 0.157800 14.688155 28.395365 34.666626 # 2 +1179 589 3 0.184800 20.052282 27.456528 34.493393 # 3 +1180 590 4 -0.780000 12.772816 22.449680 23.279305 # 4 +1181 591 1 0.437400 13.254936 6.704119 20.994781 # 1 +1182 591 2 0.157800 12.473963 8.570458 19.164085 # 2 +1183 591 3 0.184800 12.678480 3.095809 19.875381 # 3 +1184 592 4 -0.780000 17.380905 22.143629 37.703720 # 4 +1185 593 1 0.437400 6.066734 14.886970 -26.862843 # 1 +1186 593 2 0.157800 7.177024 12.653477 -25.981136 # 2 +1187 593 3 0.184800 8.257342 17.287741 -28.750072 # 3 +1188 594 4 -0.780000 13.793806 8.493740 31.954323 # 4 +1189 595 1 0.437400 7.473544 0.873470 44.124374 # 1 +1190 595 2 0.157800 4.836805 1.276645 43.550728 # 2 +1191 595 3 0.184800 9.046424 3.723165 46.140900 # 3 +1192 596 4 -0.780000 21.945143 15.689299 2.634483 # 4 +1193 597 1 0.437400 24.939327 24.922955 29.375969 # 1 +1194 597 2 0.157800 26.679628 22.990133 30.412918 # 2 +1195 597 3 0.184800 21.119581 24.394739 29.692947 # 3 +1196 598 4 -0.780000 15.264611 5.712545 38.976227 # 4 +1197 599 1 0.437400 32.880989 19.820707 -12.311657 # 1 +1198 599 2 0.157800 34.201569 19.279827 -9.947239 # 2 +1199 599 3 0.184800 30.710155 16.935778 -13.422256 # 3 +1200 600 4 -0.780000 4.793936 28.500574 10.773018 # 4 +1201 601 1 0.437400 24.925816 6.083832 34.838799 # 1 +1202 601 2 0.157800 24.122118 6.919181 37.253563 # 2 +1203 601 3 0.184800 25.244200 2.222223 34.616379 # 3 +1204 602 4 -0.780000 23.794275 22.722826 34.187576 # 4 +1205 603 1 0.437400 10.682071 13.282015 23.630035 # 1 +1206 603 2 0.157800 8.000867 13.304651 23.782829 # 2 +1207 603 3 0.184800 12.356289 14.589628 20.468956 # 3 +1208 604 4 -0.780000 28.086929 32.489357 24.426544 # 4 +1209 605 1 0.437400 23.472452 8.795871 14.805840 # 1 +1210 605 2 0.157800 24.879139 10.994785 14.007477 # 2 +1211 605 3 0.184800 25.453506 5.670077 16.038284 # 3 +1212 606 4 -0.780000 29.765446 16.667439 45.915024 # 4 +1213 607 1 0.437400 35.734898 2.753047 -3.429695 # 1 +1214 607 2 0.157800 36.761044 1.506437 -1.248947 # 2 +1215 607 3 0.184800 31.944262 2.975999 -3.814682 # 3 +1216 608 4 -0.780000 17.415298 31.454365 36.338524 # 4 +1217 609 1 0.437400 20.038157 0.996330 50.027870 # 1 +1218 609 2 0.157800 20.851437 2.475489 47.927238 # 2 +1219 609 3 0.184800 21.320782 -2.520155 50.195518 # 3 +1220 610 4 -0.780000 23.857656 9.489218 40.798180 # 4 +1221 611 1 0.437400 8.359663 17.904665 45.870651 # 1 +1222 611 2 0.157800 10.501261 19.542984 45.650795 # 2 +1223 611 3 0.184800 6.523183 16.894901 42.597260 # 3 +1224 612 4 -0.780000 31.189451 1.713987 6.236237 # 4 +1225 613 1 0.437400 35.137188 15.496824 14.272255 # 1 +1226 613 2 0.157800 37.259624 16.454771 15.732811 # 2 +1227 613 3 0.184800 31.994623 17.595089 14.145615 # 3 +1228 614 4 -0.780000 16.107370 4.343009 50.783463 # 4 +1229 615 1 0.437400 14.421361 15.994743 37.008804 # 1 +1230 615 2 0.157800 16.508543 17.601961 36.512680 # 2 +1231 615 3 0.184800 14.396180 13.995718 40.184731 # 3 +1232 616 4 -0.780000 10.953778 11.834711 36.358612 # 4 +1233 617 1 0.437400 9.612439 16.178705 36.688896 # 1 +1234 617 2 0.157800 9.594505 18.296408 35.070541 # 2 +1235 617 3 0.184800 6.293485 14.804396 38.094856 # 3 +1236 618 4 -0.780000 30.833359 4.587286 50.638016 # 4 +1237 619 1 0.437400 18.449064 11.966363 32.315002 # 1 +1238 619 2 0.157800 20.475075 12.855974 33.844231 # 2 +1239 619 3 0.184800 15.146814 13.623152 33.039680 # 3 +1240 620 4 -0.780000 32.195332 13.387782 50.541893 # 4 +1241 621 1 0.437400 15.963164 12.157690 17.470650 # 1 +1242 621 2 0.157800 17.330297 10.666738 19.153069 # 2 +1243 621 3 0.184800 17.451412 12.095128 14.000084 # 3 +1244 622 4 -0.780000 31.312408 18.032167 32.527206 # 4 +1245 623 1 0.437400 20.510450 23.082024 49.631943 # 1 +1246 623 2 0.157800 22.474678 22.892305 51.499893 # 2 +1247 623 3 0.184800 18.737598 26.428080 49.780762 # 3 +1248 624 4 -0.780000 24.411390 1.710870 50.919769 # 4 +1249 625 1 0.437400 5.863323 15.845146 1.569511 # 1 +1250 625 2 0.157800 4.876603 17.612032 -0.229675 # 2 +1251 625 3 0.184800 9.570676 15.297968 1.293854 # 3 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-0.002899 27.054632 8.875000 54.875008 # 5 +2656 642 5 0.000743 30.743900 9.585000 54.875008 # 5 +2657 642 5 -0.001700 29.514145 8.875000 54.875008 # 5 +2658 642 5 -0.000366 31.973658 8.875000 54.875008 # 5 +2659 642 5 0.004351 2.459512 11.715001 54.875008 # 5 +2660 642 5 0.005093 1.229756 11.005000 54.875008 # 5 +2661 642 5 0.004699 4.919024 11.715001 54.875008 # 5 +2662 642 5 0.002031 3.689268 11.005000 54.875008 # 5 +2663 642 5 0.012346 7.378536 11.715001 54.875008 # 5 +2664 642 5 0.009207 6.148780 11.005000 54.875008 # 5 +2665 642 5 0.005765 9.838048 11.715001 54.875008 # 5 +2666 642 5 0.011757 8.608293 11.005000 54.875008 # 5 +2667 642 5 0.002149 12.297561 11.715001 54.875008 # 5 +2668 642 5 0.001957 11.067804 11.005000 54.875008 # 5 +2669 642 5 0.010534 14.757072 11.715001 54.875008 # 5 +2670 642 5 0.004186 13.527316 11.005000 54.875008 # 5 +2671 642 5 0.006716 17.216585 11.715001 54.875008 # 5 +2672 642 5 0.008076 15.986829 11.005000 54.875008 # 5 +2673 642 5 -0.000008 19.676096 11.715001 54.875008 # 5 +2674 642 5 0.001330 18.446341 11.005000 54.875008 # 5 +2675 642 5 0.006448 22.135609 11.715001 54.875008 # 5 +2676 642 5 0.003815 20.905853 11.005000 54.875008 # 5 +2677 642 5 0.006577 24.595121 11.715001 54.875008 # 5 +2678 642 5 0.011049 23.365364 11.005000 54.875008 # 5 +2679 642 5 -0.000190 27.054632 11.715001 54.875008 # 5 +2680 642 5 0.003577 25.824877 11.005000 54.875008 # 5 +2681 642 5 0.002729 29.514145 11.715001 54.875008 # 5 +2682 642 5 -0.000712 28.284389 11.005000 54.875008 # 5 +2683 642 5 0.009076 31.973658 11.715001 54.875008 # 5 +2684 642 5 0.004049 30.743900 11.005000 54.875008 # 5 +2685 642 5 0.009862 1.229756 13.845000 54.875008 # 5 +2686 642 5 0.000626 3.689268 13.845000 54.875008 # 5 +2687 642 5 0.005321 2.459512 13.135000 54.875008 # 5 +2688 642 5 0.001827 6.148780 13.845000 54.875008 # 5 +2689 642 5 0.002375 4.919024 13.135000 54.875008 # 5 +2690 642 5 0.002221 8.608293 13.845000 54.875008 # 5 +2691 642 5 0.006625 7.378536 13.135000 54.875008 # 5 +2692 642 5 -0.003966 11.067804 13.845000 54.875008 # 5 +2693 642 5 0.001434 9.838048 13.135000 54.875008 # 5 +2694 642 5 0.004258 13.527316 13.845000 54.875008 # 5 +2695 642 5 0.000341 12.297561 13.135000 54.875008 # 5 +2696 642 5 0.011110 15.986829 13.845000 54.875008 # 5 +2697 642 5 0.012548 14.757072 13.135000 54.875008 # 5 +2698 642 5 -0.001195 18.446341 13.845000 54.875008 # 5 +2699 642 5 0.007528 17.216585 13.135000 54.875008 # 5 +2700 642 5 -0.004671 20.905853 13.845000 54.875008 # 5 +2701 642 5 -0.003385 19.676096 13.135000 54.875008 # 5 +2702 642 5 0.001626 23.365364 13.845000 54.875008 # 5 +2703 642 5 0.000916 22.135609 13.135000 54.875008 # 5 +2704 642 5 -0.001296 25.824877 13.845000 54.875008 # 5 +2705 642 5 0.002667 24.595121 13.135000 54.875008 # 5 +2706 642 5 -0.001563 28.284389 13.845000 54.875008 # 5 +2707 642 5 -0.001872 27.054632 13.135000 54.875008 # 5 +2708 642 5 0.008111 30.743900 13.845000 54.875008 # 5 +2709 642 5 0.003552 29.514145 13.135000 54.875008 # 5 +2710 642 5 0.013200 31.973658 13.135000 54.875008 # 5 +2711 642 5 -0.005527 2.459512 15.975000 54.875008 # 5 +2712 642 5 0.002319 1.229756 15.265000 54.875008 # 5 +2713 642 5 -0.005024 4.919024 15.975000 54.875008 # 5 +2714 642 5 -0.003877 3.689268 15.265000 54.875008 # 5 +2715 642 5 0.001040 7.378536 15.975000 54.875008 # 5 +2716 642 5 -0.001548 6.148780 15.265000 54.875008 # 5 +2717 642 5 -0.001347 9.838048 15.975000 54.875008 # 5 +2718 642 5 0.000203 8.608293 15.265000 54.875008 # 5 +2719 642 5 -0.004713 12.297561 15.975000 54.875008 # 5 +2720 642 5 -0.005253 11.067804 15.265000 54.875008 # 5 +2721 642 5 0.001048 14.757072 15.975000 54.875008 # 5 +2722 642 5 -0.000381 13.527316 15.265000 54.875008 # 5 +2723 642 5 -0.000428 17.216585 15.975000 54.875008 # 5 +2724 642 5 0.004501 15.986829 15.265000 54.875008 # 5 +2725 642 5 -0.005841 19.676096 15.975000 54.875008 # 5 +2726 642 5 -0.003345 18.446341 15.265000 54.875008 # 5 +2727 642 5 0.000521 22.135609 15.975000 54.875008 # 5 +2728 642 5 -0.005207 20.905853 15.265000 54.875008 # 5 +2729 642 5 0.004020 24.595121 15.975000 54.875008 # 5 +2730 642 5 0.002112 23.365364 15.265000 54.875008 # 5 +2731 642 5 -0.003920 27.054632 15.975000 54.875008 # 5 +2732 642 5 -0.000648 25.824877 15.265000 54.875008 # 5 +2733 642 5 -0.003991 29.514145 15.975000 54.875008 # 5 +2734 642 5 -0.004300 28.284389 15.265000 54.875008 # 5 +2735 642 5 0.001382 31.973658 15.975000 54.875008 # 5 +2736 642 5 0.003103 30.743900 15.265000 54.875008 # 5 +2737 642 5 -0.008097 1.229756 18.105000 54.875008 # 5 +2738 642 5 -0.010178 3.689268 18.105000 54.875008 # 5 +2739 642 5 -0.011329 2.459512 17.395000 54.875008 # 5 +2740 642 5 0.001130 6.148780 18.105000 54.875008 # 5 +2741 642 5 -0.005797 4.919024 17.395000 54.875008 # 5 +2742 642 5 0.010215 8.608293 18.105000 54.875008 # 5 +2743 642 5 0.004869 7.378536 17.395000 54.875008 # 5 +2744 642 5 0.002231 11.067804 18.105000 54.875008 # 5 +2745 642 5 0.004580 9.838048 17.395000 54.875008 # 5 +2746 642 5 -0.002608 13.527316 18.105000 54.875008 # 5 +2747 642 5 -0.003264 12.297561 17.395000 54.875008 # 5 +2748 642 5 -0.000458 15.986829 18.105000 54.875008 # 5 +2749 642 5 -0.001943 14.757072 17.395000 54.875008 # 5 +2750 642 5 -0.003324 18.446341 18.105000 54.875008 # 5 +2751 642 5 -0.002000 17.216585 17.395000 54.875008 # 5 +2752 642 5 -0.000637 20.905853 18.105000 54.875008 # 5 +2753 642 5 -0.004192 19.676096 17.395000 54.875008 # 5 +2754 642 5 0.008832 23.365364 18.105000 54.875008 # 5 +2755 642 5 0.003596 22.135609 17.395000 54.875008 # 5 +2756 642 5 0.003966 25.824877 18.105000 54.875008 # 5 +2757 642 5 0.007967 24.595121 17.395000 54.875008 # 5 +2758 642 5 -0.006142 28.284389 18.105000 54.875008 # 5 +2759 642 5 -0.003256 27.054632 17.395000 54.875008 # 5 +2760 642 5 -0.002908 30.743900 18.105000 54.875008 # 5 +2761 642 5 -0.006396 29.514145 17.395000 54.875008 # 5 +2762 642 5 -0.003753 31.973658 17.395000 54.875008 # 5 +2763 642 5 -0.005629 2.459512 20.235001 54.875008 # 5 +2764 642 5 -0.002988 1.229756 19.525000 54.875008 # 5 +2765 642 5 -0.006259 4.919024 20.235001 54.875008 # 5 +2766 642 5 -0.008614 3.689268 19.525000 54.875008 # 5 +2767 642 5 0.004421 7.378536 20.235001 54.875008 # 5 +2768 642 5 0.000434 6.148780 19.525000 54.875008 # 5 +2769 642 5 0.006318 9.838048 20.235001 54.875008 # 5 +2770 642 5 0.011002 8.608293 19.525000 54.875008 # 5 +2771 642 5 0.000101 12.297561 20.235001 54.875008 # 5 +2772 642 5 0.003511 11.067804 19.525000 54.875008 # 5 +2773 642 5 0.003527 14.757072 20.235001 54.875008 # 5 +2774 642 5 -0.000046 13.527316 19.525000 54.875008 # 5 +2775 642 5 0.002982 17.216585 20.235001 54.875008 # 5 +2776 642 5 0.002590 15.986829 19.525000 54.875008 # 5 +2777 642 5 -0.002313 19.676096 20.235001 54.875008 # 5 +2778 642 5 -0.001202 18.446341 19.525000 54.875008 # 5 +2779 642 5 0.000049 22.135609 20.235001 54.875008 # 5 +2780 642 5 -0.000990 20.905853 19.525000 54.875008 # 5 +2781 642 5 0.003428 24.595121 20.235001 54.875008 # 5 +2782 642 5 0.005557 23.365364 19.525000 54.875008 # 5 +2783 642 5 -0.000561 27.054632 20.235001 54.875008 # 5 +2784 642 5 0.002965 25.824877 19.525000 54.875008 # 5 +2785 642 5 0.002470 29.514145 20.235001 54.875008 # 5 +2786 642 5 -0.002252 28.284389 19.525000 54.875008 # 5 +2787 642 5 0.005599 31.973658 20.235001 54.875008 # 5 +2788 642 5 0.002338 30.743900 19.525000 54.875008 # 5 +2789 642 5 0.003334 1.229756 22.365000 54.875008 # 5 +2790 642 5 -0.008184 3.689268 22.365000 54.875008 # 5 +2791 642 5 -0.003336 2.459512 21.655001 54.875008 # 5 +2792 642 5 -0.008006 6.148780 22.365000 54.875008 # 5 +2793 642 5 -0.008796 4.919024 21.655001 54.875008 # 5 +2794 642 5 -0.003106 8.608293 22.365000 54.875008 # 5 +2795 642 5 -0.002722 7.378536 21.655001 54.875008 # 5 +2796 642 5 -0.005891 11.067804 22.365000 54.875008 # 5 +2797 642 5 -0.000950 9.838048 21.655001 54.875008 # 5 +2798 642 5 -0.000156 13.527316 22.365000 54.875008 # 5 +2799 642 5 -0.002338 12.297561 21.655001 54.875008 # 5 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642 5 -0.002115 18.446341 26.625000 54.875008 # 5 +2855 642 5 -0.001850 17.216585 25.915003 54.875008 # 5 +2856 642 5 0.000996 20.905853 26.625000 54.875008 # 5 +2857 642 5 -0.002074 19.676096 25.915003 54.875008 # 5 +2858 642 5 0.005177 23.365364 26.625000 54.875008 # 5 +2859 642 5 0.001884 22.135609 25.915003 54.875008 # 5 +2860 642 5 -0.001945 25.824877 26.625000 54.875008 # 5 +2861 642 5 0.001537 24.595121 25.915003 54.875008 # 5 +2862 642 5 -0.010441 28.284389 26.625000 54.875008 # 5 +2863 642 5 -0.007188 27.054632 25.915003 54.875008 # 5 +2864 642 5 -0.005930 30.743900 26.625000 54.875008 # 5 +2865 642 5 -0.007976 29.514145 25.915003 54.875008 # 5 +2866 642 5 -0.003088 31.973658 25.915003 54.875008 # 5 +2867 642 5 0.001037 2.459512 28.754999 54.875008 # 5 +2868 642 5 0.002117 1.229756 28.045000 54.875008 # 5 +2869 642 5 -0.002402 4.919024 28.754999 54.875008 # 5 +2870 642 5 -0.001656 3.689268 28.045000 54.875008 # 5 +2871 642 5 0.003693 7.378536 28.754999 54.875008 # 5 +2872 642 5 0.004798 6.148780 28.045000 54.875008 # 5 +2873 642 5 0.000213 9.838048 28.754999 54.875008 # 5 +2874 642 5 0.006122 8.608293 28.045000 54.875008 # 5 +2875 642 5 -0.004072 12.297561 28.754999 54.875008 # 5 +2876 642 5 -0.001868 11.067804 28.045000 54.875008 # 5 +2877 642 5 -0.003863 14.757072 28.754999 54.875008 # 5 +2878 642 5 -0.004961 13.527316 28.045000 54.875008 # 5 +2879 642 5 -0.002488 17.216585 28.754999 54.875008 # 5 +2880 642 5 -0.003235 15.986829 28.045000 54.875008 # 5 +2881 642 5 -0.000678 19.676096 28.754999 54.875008 # 5 +2882 642 5 -0.001875 18.446341 28.045000 54.875008 # 5 +2883 642 5 0.004053 22.135609 28.754999 54.875008 # 5 +2884 642 5 0.002100 20.905853 28.045000 54.875008 # 5 +2885 642 5 0.003142 24.595121 28.754999 54.875008 # 5 +2886 642 5 0.006154 23.365364 28.045000 54.875008 # 5 +2887 642 5 -0.005764 27.054632 28.754999 54.875008 # 5 +2888 642 5 -0.001255 25.824877 28.045000 54.875008 # 5 +2889 642 5 -0.005629 29.514145 28.754999 54.875008 # 5 +2890 642 5 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1 1026 1025 1027 +313 1 1038 1037 1039 +314 1 1178 1177 1179 +315 1 418 417 419 +316 1 542 541 543 +317 1 530 529 531 +318 1 1114 1113 1115 +319 1 1254 1253 1255 +320 1 430 429 431 + diff --git a/examples/electrode/check_etypes/cgil.settings b/examples/electrode/check_etypes/cgil.settings new file mode 100644 index 0000000000..d7c5d4c7f4 --- /dev/null +++ b/examples/electrode/check_etypes/cgil.settings @@ -0,0 +1,19 @@ +#Roy-Maroncelli BMI-PF6 + carbon +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +bond_coeff 1 200 2.7076 +bond_coeff 2 200 3.8213 +angle_coeff 1 200 116.035 + +group BMI type 1 2 3 +fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 + +group bot molecule 641 +group top molecule 642 +group ele union bot top +group electrolyte type 1 2 3 4 diff --git a/examples/electrode/check_etypes/check.py b/examples/electrode/check_etypes/check.py new file mode 100755 index 0000000000..0e8b085845 --- /dev/null +++ b/examples/electrode/check_etypes/check.py @@ -0,0 +1,12 @@ +#!/bin/python3 + +import numpy as np + +ref = np.loadtxt("ref.csv", skiprows=1) +etypes = np.loadtxt("etypes.csv", skiprows=1) + +for matrix in [ref, etypes]: + assert matrix.shape == (6, 3), matrix.shape + +diff0 = abs(np.sum(ref - etypes)) +assert diff0 < 1e-8, diff0 diff --git a/examples/electrode/check_etypes/check.sh b/examples/electrode/check_etypes/check.sh new file mode 100755 index 0000000000..3b95bd3072 --- /dev/null +++ b/examples/electrode/check_etypes/check.sh @@ -0,0 +1,21 @@ +#!/bin/bash -e + +lmpbin=$1 +if [ ! -f $lmpbin ]; then + echo "LAMMPS binary '$lmpbin' is not a file" + exit 1 +fi + + +rm -f *.csv +$lmpbin -i ref.in > /dev/null +$lmpbin -i etypes.in > /dev/null +for printout in ref.csv etypes.csv; do + if [ ! -f $printout ]; then + echo "$printout missing after running LAMMPS" + exit 1 + fi + #cat $printout +done +python3 check.py +rm *.csv log.lammps* diff --git a/examples/electrode/check_etypes/etypes.in b/examples/electrode/check_etypes/etypes.in new file mode 100644 index 0000000000..e95f21628f --- /dev/null +++ b/examples/electrode/check_etypes/etypes.in @@ -0,0 +1,31 @@ +variable tag string etypes +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +neigh_modify check no # force neighbor list rebuild for cost testing + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = etypes" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_etypes/p3m3dc.settings b/examples/electrode/check_etypes/p3m3dc.settings new file mode 100644 index 0000000000..a14fe96565 --- /dev/null +++ b/examples/electrode/check_etypes/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-7 +#kspace_modify gewald 0.2311815 +kspace_modify slab 3.0 amat onestep # default +#kspace_modify mesh 24 24 210 +#kspace_modify order 5 diff --git a/examples/electrode/check_etypes/ref.in b/examples/electrode/check_etypes/ref.in new file mode 100644 index 0000000000..55c189fec8 --- /dev/null +++ b/examples/electrode/check_etypes/ref.in @@ -0,0 +1,31 @@ +variable tag string ref +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +neigh_modify check no # force neighbor list rebuild for cost testing + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ref" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_ffield/.gitignore b/examples/electrode/check_ffield/.gitignore new file mode 100644 index 0000000000..69c2c775ff --- /dev/null +++ b/examples/electrode/check_ffield/.gitignore @@ -0,0 +1,2 @@ +log* +*csv diff --git a/examples/electrode/check_ffield/cap.data b/examples/electrode/check_ffield/cap.data new file mode 100644 index 0000000000..2b18fbf4db --- /dev/null +++ b/examples/electrode/check_ffield/cap.data @@ -0,0 +1,4766 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 + + 3776 atoms + 640 bonds + 320 angles + 5 atom types + 2 bond types + 1 angle types + +0 32.2 xlo xhi +0 34.4 ylo yhi +-68 68 zlo zhi + + Masses + + 1 67.070000 # 1 + 2 15.040000 # 2 + 3 57.119999 # 3 + 4 144.960007 # 4 + 5 12.001000 # 5 + + Atoms # full + +1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 +2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 +3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 +4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 +5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 +6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 +7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 +8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 +9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 +10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 +11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 +12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 +13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 +14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 +15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 +16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 +17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 +18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 +19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 +20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 +21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 +22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 +23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 +24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 +25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 +26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 +27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 +28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 +29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 +30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 +31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 +32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 +33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 +34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 +35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 +36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 +37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 +38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 +39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 +40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 +41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 +42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 +43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 +44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 +45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 +46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 +47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 +48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 +49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 +50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 +51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 +52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 +53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 +54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 +55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 +56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 +57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 +58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 +59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 +60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 +61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 +62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 +63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 +64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 +65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 +66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 +67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 +68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 +69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 +70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 +71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 +72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 +73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 +74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 +75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 +76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 +77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 +78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 +79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 +80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 +81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 +82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 +83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 +84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 +85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 +86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 +87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 +88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 +89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 +90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 +91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 +92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 +93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 +94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 +95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 +96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 +97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 +98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 +99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 +100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 +101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 +102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 +103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 +104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 +105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 +106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 +107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 +108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 +109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 +110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 +111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 +112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 +113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 +114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 +115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 +116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 +117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 +118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 +119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 +120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 +121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 +122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 +123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 +124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 +125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 +126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 +127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 +128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 +129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 +130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 +131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 +132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 +133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 +134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 +135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 +136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 +137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 +138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 +139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 +140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 +141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 +142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 +143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 +144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 +145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 +146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 +147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 +148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 +149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 +150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 +151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 +152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 +153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 +154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 +155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 +156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 +157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 +158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 +159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 +160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 +161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 +162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 +163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 +164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 +165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 +166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 +167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 +168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 +169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 +170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 +171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 +172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 +173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 +174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 +175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 +176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 +177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 +178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 +179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 +180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 +181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 +182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 +183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 +184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 +185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 +186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 +187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 +188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 +189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 +190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 +191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 +192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 +193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 +194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 +195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 +196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 +197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 +198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 +199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 +200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 +201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 +202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 +203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 +204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 +205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 +206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 +207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 +208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 +209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 +210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 +211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 +212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 +213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 +214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 +215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 +216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 +217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 +218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 +219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 +220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 +221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 +222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 +223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 +224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 +225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 +226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 +227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 +228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 +229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 +230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 +231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 +232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 +233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 +234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 +235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 +236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 +237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 +238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 +239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 +240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 +241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 +242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 +243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 +244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 +245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 +246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 +247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 +248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 +249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 +250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 +251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 +252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 +253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 +254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 +255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 +256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 +257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 +258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 +259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 +260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 +261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 +262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 +263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 +264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 +265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 +266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 +267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 +268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 +269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 +270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 +271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 +272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 +273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 +274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 +275 137 3 0.184800 33.160801 27.941422 -35.313431 # 3 +276 138 4 -0.780000 23.167212 24.583162 -23.523533 # 4 +277 139 1 0.437400 8.121981 7.877439 3.540337 # 1 +278 139 2 0.157800 7.095340 5.532143 4.565445 # 2 +279 139 3 0.184800 9.662801 7.896008 0.065216 # 3 +280 140 4 -0.780000 21.791847 11.237012 -34.582882 # 4 +281 141 1 0.437400 10.718676 2.628481 -34.863255 # 1 +282 141 2 0.157800 12.772816 2.020201 -33.151752 # 2 +283 141 3 0.184800 7.359186 1.175273 -33.865051 # 3 +284 142 4 -0.780000 1.941502 18.629868 -39.086163 # 4 +285 143 1 0.437400 24.617996 27.817202 -26.647705 # 1 +286 143 2 0.157800 24.553877 28.879915 -24.181366 # 2 +287 143 3 0.184800 21.787916 28.576834 -29.064800 # 3 +288 144 4 -0.780000 29.521500 30.470648 37.570892 # 4 +289 145 1 0.437400 8.995939 2.223667 35.953957 # 1 +290 145 2 0.157800 7.325775 0.129979 36.002350 # 2 +291 145 3 0.184800 12.757831 1.710657 35.395111 # 3 +292 146 4 -0.780000 4.631919 1.036715 -50.629311 # 4 +293 147 1 0.437400 24.015253 29.436737 -12.315418 # 1 +294 147 2 0.157800 25.578674 27.491467 -13.367321 # 2 +295 147 3 0.184800 25.730251 32.841221 -11.996544 # 3 +296 148 4 -0.780000 7.114256 21.694674 -44.469032 # 4 +297 149 1 0.437400 26.483709 6.171523 50.900185 # 1 +298 149 2 0.157800 24.987110 5.668388 48.700249 # 2 +299 149 3 0.184800 28.698761 9.306026 50.631279 # 3 +300 150 4 -0.780000 7.240283 13.357092 5.579582 # 4 +301 151 1 0.437400 20.962477 24.346350 -13.184406 # 1 +302 151 2 0.157800 21.575539 22.658361 -11.133602 # 2 +303 151 3 0.184800 19.314547 27.688059 -12.318058 # 3 +304 152 4 -0.780000 24.497496 28.717901 -17.232189 # 4 +305 153 1 0.437400 9.021979 17.468620 15.381905 # 1 +306 153 2 0.157800 8.315566 19.421995 13.571198 # 2 +307 153 3 0.184800 12.333442 15.539637 14.722595 # 3 +308 154 4 -0.780000 7.956770 2.897362 -4.826775 # 4 +309 155 1 0.437400 4.258383 15.703455 -5.132622 # 1 +310 155 2 0.157800 3.652078 17.962782 -6.508709 # 2 +311 155 3 0.184800 1.442554 13.359126 -4.228310 # 3 +312 156 4 -0.780000 2.100326 18.664888 -2.595657 # 4 +313 157 1 0.437400 30.905092 19.781454 -5.789627 # 1 +314 157 2 0.157800 30.458717 17.453808 -4.752068 # 2 +315 157 3 0.184800 31.364489 22.574295 -3.210152 # 3 +316 158 4 -0.780000 2.006850 30.980968 25.497223 # 4 +317 159 1 0.437400 32.793777 26.442825 9.491325 # 1 +318 159 2 0.157800 30.595676 26.622686 8.003845 # 2 +319 159 3 0.184800 34.817577 23.285604 8.888733 # 3 +320 160 4 -0.780000 13.933590 0.408456 -50.710526 # 4 +321 161 1 0.437400 11.863605 8.988724 -28.896362 # 1 +322 161 2 0.157800 12.777975 10.072893 -26.564892 # 2 +323 161 3 0.184800 13.283802 5.564474 -29.745358 # 3 +324 162 4 -0.780000 26.771507 2.904268 -50.527889 # 4 +325 163 1 0.437400 1.724825 28.344038 -24.689953 # 1 +326 163 2 0.157800 0.304135 28.599321 -22.360954 # 2 +327 163 3 0.184800 0.017442 29.797314 -27.786057 # 3 +328 164 4 -0.780000 25.706789 30.634565 -43.926750 # 4 +329 165 1 0.437400 13.264027 22.911348 -25.396812 # 1 +330 165 2 0.157800 15.324677 23.646589 -23.867558 # 2 +331 165 3 0.184800 13.480458 19.558748 -27.026546 # 3 +332 166 4 -0.780000 16.521196 17.282541 18.417618 # 4 +333 167 1 0.437400 24.375769 8.078313 29.679024 # 1 +334 167 2 0.157800 23.932095 7.804412 26.971039 # 2 +335 167 3 0.184800 23.864782 11.556185 31.114868 # 3 +336 168 4 -0.780000 9.958583 23.462677 5.533562 # 4 +337 169 1 0.437400 16.340017 29.711540 13.072876 # 1 +338 169 2 0.157800 17.851725 27.541464 13.913460 # 2 +339 169 3 0.184800 14.117226 31.434532 15.626480 # 3 +340 170 4 -0.780000 11.772585 15.169285 -45.878475 # 4 +341 171 1 0.437400 30.511658 33.108185 2.824242 # 1 +342 171 2 0.157800 31.392250 30.862520 1.842941 # 2 +343 171 3 0.184800 27.702953 32.674976 5.316208 # 3 +344 172 4 -0.780000 31.581903 21.398464 -17.048038 # 4 +345 173 1 0.437400 3.805866 5.573971 51.244934 # 1 +346 173 2 0.157800 2.634036 3.280509 50.358810 # 2 +347 173 3 0.184800 1.545857 8.634463 50.895027 # 3 +348 174 4 -0.780000 3.371896 9.761937 -13.454350 # 4 +349 175 1 0.437400 28.611795 32.010220 -16.693153 # 1 +350 175 2 0.157800 26.314445 33.564407 -16.492203 # 2 +351 175 3 0.184800 28.685373 30.354071 -20.114269 # 3 +352 176 4 -0.780000 11.537973 30.931118 -33.775734 # 4 +353 177 1 0.437400 7.634578 -1.735639 18.501907 # 1 +354 177 2 0.157800 7.647476 0.514298 17.105293 # 2 +355 177 3 0.184800 4.399027 -2.243072 20.537399 # 3 +356 178 4 -0.780000 1.316036 0.277444 40.767570 # 4 +357 179 1 0.437400 33.176403 0.842189 -18.016090 # 1 +358 179 2 0.157800 35.503357 -0.429436 -18.799072 # 2 +359 179 3 0.184800 31.519258 2.674492 -20.858448 # 3 +360 180 4 -0.780000 10.053657 0.199135 -38.412285 # 4 +361 181 1 0.437400 0.983403 1.497694 -27.245548 # 1 +362 181 2 0.157800 1.360255 3.157468 -25.053574 # 2 +363 181 3 0.184800 4.186035 0.494138 -28.910973 # 3 +364 182 4 -0.780000 28.655401 20.196930 -10.325176 # 4 +365 183 1 0.437400 29.157421 22.940300 -49.630318 # 1 +366 183 2 0.157800 27.808958 22.028151 -47.538509 # 2 +367 183 3 0.184800 27.951077 26.483423 -50.600796 # 3 +368 184 4 -0.780000 17.332878 24.348154 19.660278 # 4 +369 185 1 0.437400 15.260926 30.243299 -26.681522 # 1 +370 185 2 0.157800 16.842281 30.201242 -24.530216 # 2 +371 185 3 0.184800 15.898308 33.197254 -29.004173 # 3 +372 186 4 -0.780000 11.314540 14.271144 -25.570007 # 4 +373 187 1 0.437400 9.756154 6.144032 51.220833 # 1 +374 187 2 0.157800 7.511622 7.159997 50.181496 # 2 +375 187 3 0.184800 12.818510 8.352066 50.866089 # 3 +376 188 4 -0.780000 15.656326 11.039828 22.844666 # 4 +377 189 1 0.437400 6.242632 16.480688 -37.146580 # 1 +378 189 2 0.157800 3.564867 15.903360 -36.773003 # 2 +379 189 3 0.184800 7.032450 18.161573 -40.510971 # 3 +380 190 4 -0.780000 6.251844 11.859858 -1.325066 # 4 +381 191 1 0.437400 20.698877 11.136329 -12.502747 # 1 +382 191 2 0.157800 19.435905 8.932034 -13.484085 # 2 +383 191 3 0.184800 21.213057 14.009415 -15.001701 # 3 +384 192 4 -0.780000 11.145644 34.081123 -12.927677 # 4 +385 193 1 0.437400 20.916170 13.193126 -40.926834 # 1 +386 193 2 0.157800 23.469995 13.729362 -39.968880 # 2 +387 193 3 0.184800 18.686501 11.311105 -38.497131 # 3 +388 194 4 -0.780000 10.087067 22.662954 -28.854046 # 4 +389 195 1 0.437400 9.925173 12.940336 -5.070240 # 1 +390 195 2 0.157800 7.834796 14.715244 -4.783302 # 2 +391 195 3 0.184800 12.230753 12.875051 -2.029549 # 3 +392 196 4 -0.780000 21.655748 8.325607 -41.456696 # 4 +393 197 1 0.437400 33.403275 9.943209 -8.184399 # 1 +394 197 2 0.157800 32.926559 11.195249 -10.516758 # 2 +395 197 3 0.184800 30.519520 7.835890 -6.810810 # 3 +396 198 4 -0.780000 30.808546 18.325769 -50.346832 # 4 +397 199 1 0.437400 8.950368 22.020868 -23.909996 # 1 +398 199 2 0.157800 8.879248 19.281042 -24.065758 # 2 +399 199 3 0.184800 7.870787 23.333485 -20.397671 # 3 +400 200 4 -0.780000 20.738062 26.139629 -42.381157 # 4 +401 201 1 0.437400 22.706219 28.022749 1.114693 # 1 +402 201 2 0.157800 20.601471 28.359097 -0.530731 # 2 +403 201 3 0.184800 23.062189 30.625101 3.891533 # 3 +404 202 4 -0.780000 1.121713 24.580456 -30.641087 # 4 +405 203 1 0.437400 27.654678 13.922215 0.863655 # 1 +406 203 2 0.157800 28.907948 13.455167 -1.461441 # 2 +407 203 3 0.184800 25.577692 11.261535 2.512337 # 3 +408 204 4 -0.780000 12.762989 8.494413 -5.302475 # 4 +409 205 1 0.437400 20.055109 12.373294 -50.019638 # 1 +410 205 2 0.157800 21.322502 10.667624 -51.801376 # 2 +411 205 3 0.184800 20.160990 16.037489 -50.882351 # 3 +412 206 4 -0.780000 8.671290 27.996225 -18.735317 # 4 +413 207 1 0.437400 30.529469 12.384202 14.219505 # 1 +414 207 2 0.157800 29.230507 12.517478 11.864388 # 2 +415 207 3 0.184800 33.919666 10.591398 14.069336 # 3 +416 208 4 -0.780000 3.260486 18.374569 4.459312 # 4 +417 209 1 0.437400 25.051966 28.564137 35.470024 # 1 +418 209 2 0.157800 24.339165 26.694304 33.596596 # 2 +419 209 3 0.184800 22.558081 31.216124 36.425499 # 3 +420 210 4 -0.780000 16.965607 24.691195 11.427185 # 4 +421 211 1 0.437400 15.316324 18.672073 -10.890369 # 1 +422 211 2 0.157800 14.532648 16.463957 -12.092884 # 2 +423 211 3 0.184800 12.496564 20.706366 -9.610756 # 3 +424 212 4 -0.780000 15.000766 17.299141 2.561813 # 4 +425 213 1 0.437400 29.142435 26.091339 -28.539650 # 1 +426 213 2 0.157800 29.798119 23.490988 -28.321983 # 2 +427 213 3 0.184800 28.208656 27.171997 -32.088348 # 3 +428 214 4 -0.780000 18.650879 11.736882 -2.618332 # 4 +429 215 1 0.437400 28.318716 27.199030 50.812233 # 1 +430 215 2 0.157800 31.023380 27.341311 50.554649 # 2 +431 215 3 0.184800 26.893112 23.708479 50.599342 # 3 +432 216 4 -0.780000 3.737570 4.908756 27.774269 # 4 +433 217 1 0.437400 16.703112 8.486720 -23.485058 # 1 +434 217 2 0.157800 17.742035 8.827299 -21.171814 # 2 +435 217 3 0.184800 15.919927 4.855494 -24.525616 # 3 +436 218 4 -0.780000 5.351108 5.243233 0.570435 # 4 +437 219 1 0.437400 15.020542 19.391665 6.906914 # 1 +438 219 2 0.157800 15.129250 20.755919 9.250320 # 2 +439 219 3 0.184800 11.544974 18.338284 5.768860 # 3 +440 220 4 -0.780000 16.456217 33.238819 -15.075500 # 4 +441 221 1 0.437400 15.065376 28.290941 7.971199 # 1 +442 221 2 0.157800 13.617172 26.061026 7.961266 # 2 +443 221 3 0.184800 18.759340 28.032066 7.300766 # 3 +444 222 4 -0.780000 20.599014 4.654260 14.737602 # 4 +445 223 1 0.437400 12.683517 3.600190 -21.605633 # 1 +446 223 2 0.157800 14.765049 2.063145 -20.638481 # 2 +447 223 3 0.184800 10.975397 5.791166 -18.913769 # 3 +448 224 4 -0.780000 23.883575 2.840132 -31.544460 # 4 +449 225 1 0.437400 21.759789 20.540594 -20.152813 # 1 +450 225 2 0.157800 24.313984 21.203266 -20.887955 # 2 +451 225 3 0.184800 21.199545 16.962778 -19.041782 # 3 +452 226 4 -0.780000 2.735005 11.722875 -28.024643 # 4 +453 227 1 0.437400 17.117920 17.138981 -44.210777 # 1 +454 227 2 0.157800 16.058237 16.315722 -46.604706 # 2 +455 227 3 0.184800 14.647620 17.143574 -41.341492 # 3 +456 228 4 -0.780000 21.213917 31.398085 -24.731701 # 4 +457 229 1 0.437400 9.383109 10.832394 31.823944 # 1 +458 229 2 0.157800 7.434114 10.614493 33.721619 # 2 +459 229 3 0.184800 10.486766 14.293174 30.757263 # 3 +460 230 4 -0.780000 2.146143 7.666954 36.253822 # 4 +461 231 1 0.437400 16.271721 26.719418 -33.314709 # 1 +462 231 2 0.157800 18.612677 26.860518 -31.795303 # 2 +463 231 3 0.184800 15.898554 29.078508 -36.219780 # 3 +464 232 4 -0.780000 29.354076 29.069651 -12.490330 # 4 +465 233 1 0.437400 8.955527 8.043998 -34.392570 # 1 +466 233 2 0.157800 9.561586 10.249440 -33.039169 # 2 +467 233 3 0.184800 5.300500 7.165803 -34.121284 # 3 +468 234 4 -0.780000 19.184221 31.335737 -32.691807 # 4 +469 235 1 0.437400 22.539534 27.476343 -50.961243 # 1 +470 235 2 0.157800 21.086908 25.336233 -51.791451 # 2 +471 235 3 0.184800 23.992037 27.098150 -47.454826 # 3 +472 236 4 -0.780000 4.454548 19.069441 -23.360397 # 4 +473 237 1 0.437400 11.263318 30.892817 35.007004 # 1 +474 237 2 0.157800 12.401859 30.121227 37.306404 # 2 +475 237 3 0.184800 13.721581 31.716339 32.162857 # 3 +476 238 4 -0.780000 24.920288 19.863306 41.724739 # 4 +477 239 1 0.437400 12.829811 14.011826 -30.103741 # 1 +478 239 2 0.157800 14.050036 16.039164 -28.659210 # 2 +479 239 3 0.184800 10.857722 14.984815 -33.271492 # 3 +480 240 4 -0.780000 20.521629 32.818684 -50.612644 # 4 +481 241 1 0.437400 10.271194 19.888863 -47.397682 # 1 +482 241 2 0.157800 12.972912 19.617865 -46.940178 # 2 +483 241 3 0.184800 9.638357 21.339119 -50.802990 # 3 +484 242 4 -0.780000 24.933554 23.790396 -29.536301 # 4 +485 243 1 0.437400 4.821205 29.254646 -40.823181 # 1 +486 243 2 0.157800 3.855613 29.677193 -38.310966 # 2 +487 243 3 0.184800 4.454057 25.949631 -42.678989 # 3 +488 244 4 -0.780000 25.504114 11.901259 -27.020641 # 4 +489 245 1 0.437400 12.704889 31.834558 -41.050766 # 1 +490 245 2 0.157800 12.253845 30.890833 -38.539948 # 2 +491 245 3 0.184800 9.707267 32.382278 -43.424507 # 3 +492 246 4 -0.780000 10.387763 21.940886 16.127945 # 4 +493 247 1 0.437400 26.386671 20.734053 15.056686 # 1 +494 247 2 0.157800 26.662924 23.225487 14.181725 # 2 +495 247 3 0.184800 28.516232 19.522726 17.887787 # 3 +496 248 4 -0.780000 0.577562 33.056431 -23.189194 # 4 +497 249 1 0.437400 25.138563 12.083449 -45.644688 # 1 +498 249 2 0.157800 23.381924 9.980264 -45.358963 # 2 +499 249 3 0.184800 28.363058 11.146909 -47.378471 # 3 +500 250 4 -0.780000 32.068077 5.829730 23.753174 # 4 +501 251 1 0.437400 8.922976 23.014624 -39.611496 # 1 +502 251 2 0.157800 6.357481 22.900785 -40.667755 # 2 +503 251 3 0.184800 11.775533 23.114141 -42.198105 # 3 +504 252 4 -0.780000 0.593776 13.676888 -34.675938 # 4 +505 253 1 0.437400 12.750584 2.951805 -4.034687 # 1 +506 253 2 0.157800 12.631189 1.205012 -2.085014 # 2 +507 253 3 0.184800 11.998966 1.720450 -7.599545 # 3 +508 254 4 -0.780000 12.939992 3.693869 1.039101 # 4 +509 255 1 0.437400 15.157009 32.687672 -10.745144 # 1 +510 255 2 0.157800 17.727787 33.423618 -10.383747 # 2 +511 255 3 0.184800 14.733234 29.334858 -12.470856 # 3 +512 256 4 -0.780000 17.599672 30.004288 2.593781 # 4 +513 257 1 0.437400 26.788582 22.488459 -25.094284 # 1 +514 257 2 0.157800 24.547367 20.932320 -25.073849 # 2 +515 257 3 0.184800 29.828337 21.205038 -23.075207 # 3 +516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 +517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 +518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 +519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 +520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 +521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 +522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 +523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 +524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 +525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 +526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 +527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 +528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 +529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 +530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 +531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 +532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 +533 267 1 0.437400 20.442034 0.052638 -29.040234 # 1 +534 267 2 0.157800 23.041185 -0.661311 -28.643692 # 2 +535 267 3 0.184800 19.593746 3.419591 -27.543926 # 3 +536 268 4 -0.780000 29.686710 4.718233 -25.865005 # 4 +537 269 1 0.437400 26.263224 4.648863 -12.886269 # 1 +538 269 2 0.157800 28.821350 4.946483 -12.253166 # 2 +539 269 3 0.184800 23.566542 7.024539 -11.311459 # 3 +540 270 4 -0.780000 31.970795 34.324547 32.093689 # 4 +541 271 1 0.437400 27.845316 27.037426 40.528351 # 1 +542 271 2 0.157800 30.538435 27.365915 40.456337 # 2 +543 271 3 0.184800 26.702845 23.832569 38.948425 # 3 +544 272 4 -0.780000 25.707281 16.662140 20.592674 # 4 +545 273 1 0.437400 23.701782 6.706645 -28.120251 # 1 +546 273 2 0.157800 21.648500 8.074720 -27.025909 # 2 +547 273 3 0.184800 25.056633 7.963605 -31.439156 # 3 +548 274 4 -0.780000 16.780989 2.705790 -8.885860 # 4 +549 275 1 0.437400 8.142739 30.359631 22.900726 # 1 +550 275 2 0.157800 9.911538 32.322044 22.847740 # 2 +551 275 3 0.184800 9.674224 26.892914 23.489967 # 3 +552 276 4 -0.780000 12.201396 27.128315 -23.972916 # 4 +553 277 1 0.437400 6.711118 13.730494 -46.761917 # 1 +554 277 2 0.157800 6.792433 11.180552 -45.857574 # 2 +555 277 3 0.184800 4.321274 16.104530 -44.984756 # 3 +556 278 4 -0.780000 19.736601 17.665884 -39.219131 # 4 +557 279 1 0.437400 33.519966 29.192282 -45.711517 # 1 +558 279 2 0.157800 33.878147 31.829309 -46.493027 # 2 +559 279 3 0.184800 30.052139 27.841494 -45.902847 # 3 +560 280 4 -0.780000 3.431470 10.026488 42.055099 # 4 +561 281 1 0.437400 27.016069 15.340961 26.044907 # 1 +562 281 2 0.157800 27.876024 14.150416 23.713875 # 2 +563 281 3 0.184800 28.879204 14.456040 29.237869 # 3 +564 282 4 -0.780000 15.676717 17.343874 -32.406670 # 4 +565 283 1 0.437400 28.935093 17.030210 -40.220257 # 1 +566 283 2 0.157800 29.803892 16.921228 -37.673851 # 2 +567 283 3 0.184800 25.026907 17.262907 -40.715919 # 3 +568 284 4 -0.780000 4.851054 25.060398 -24.103069 # 4 +569 285 1 0.437400 27.644976 4.993970 -18.779858 # 1 +570 285 2 0.157800 25.766855 4.241441 -17.131783 # 2 +571 285 3 0.184800 26.465162 6.195324 -22.160629 # 3 +572 286 4 -0.780000 12.452099 10.561470 12.984756 # 4 +573 287 1 0.437400 27.607880 15.962888 -31.481411 # 1 +574 287 2 0.157800 30.196959 15.120354 -30.967995 # 2 +575 287 3 0.184800 27.217516 19.642847 -32.587749 # 3 +576 288 4 -0.780000 18.856625 14.128879 44.932487 # 4 +577 289 1 0.437400 25.187696 26.957870 -2.371590 # 1 +578 289 2 0.157800 26.332378 29.304152 -3.093430 # 2 +579 289 3 0.184800 26.194069 23.777388 -4.229111 # 3 +580 290 4 -0.780000 27.635885 4.098389 39.188423 # 4 +581 291 1 0.437400 25.603609 5.401032 -40.297394 # 1 +582 291 2 0.157800 27.171944 7.566123 -40.821640 # 2 +583 291 3 0.184800 25.347626 4.814569 -36.549240 # 3 +584 292 4 -0.780000 26.897411 31.550995 -28.565956 # 4 +585 293 1 0.437400 10.226974 32.011402 9.831078 # 1 +586 293 2 0.157800 8.932925 31.950119 12.193710 # 2 +587 293 3 0.184800 9.602366 29.086399 7.518784 # 3 +588 294 4 -0.780000 7.105658 17.631519 -8.970688 # 4 +589 295 1 0.437400 32.311043 29.628508 33.537666 # 1 +590 295 2 0.157800 32.044987 27.363422 34.947929 # 2 +591 295 3 0.184800 34.249104 29.194906 30.281395 # 3 +592 296 4 -0.780000 4.583523 33.645325 -37.541031 # 4 +593 297 1 0.437400 8.409041 26.617226 -26.870926 # 1 +594 297 2 0.157800 8.285472 27.979477 -24.446400 # 2 +595 297 3 0.184800 5.738524 27.212185 -29.496567 # 3 +596 298 4 -0.780000 1.674709 20.993404 20.065453 # 4 +597 299 1 0.437400 3.572974 8.640812 31.520622 # 1 +598 299 2 0.157800 2.790526 6.145131 32.193176 # 2 +599 299 3 0.184800 2.030679 10.150857 28.356865 # 3 +600 300 4 -0.780000 10.970361 28.035986 12.224174 # 4 +601 301 1 0.437400 11.122551 14.190900 8.593559 # 1 +602 301 2 0.157800 12.877347 14.471805 10.588829 # 2 +603 301 3 0.184800 12.473472 13.587623 5.062195 # 3 +604 302 4 -0.780000 27.476816 3.785727 -8.465839 # 4 +605 303 1 0.437400 31.158007 5.485623 10.367294 # 1 +606 303 2 0.157800 29.491650 6.667786 8.559761 # 2 +607 303 3 0.184800 30.103605 5.401114 14.003395 # 3 +608 304 4 -0.780000 13.616926 33.832977 -24.451878 # 4 +609 305 1 0.437400 30.361187 0.745690 36.663452 # 1 +610 305 2 0.157800 32.150745 -1.290210 36.414154 # 2 +611 305 3 0.184800 31.171886 3.999477 34.838638 # 3 +612 306 4 -0.780000 7.309316 1.709525 22.025558 # 4 +613 307 1 0.437400 24.778294 -2.349430 9.833618 # 1 +614 307 2 0.157800 23.939096 -3.640100 11.975296 # 2 +615 307 3 0.184800 27.307674 0.492703 10.211037 # 3 +616 308 4 -0.780000 20.587835 23.424244 44.766411 # 4 +617 309 1 0.437400 24.279835 10.148758 -22.468136 # 1 +618 309 2 0.157800 22.410559 10.275801 -24.340469 # 2 +619 309 3 0.184800 23.904579 12.209836 -19.265797 # 3 +620 310 4 -0.780000 32.074833 29.455929 -40.636551 # 4 +621 311 1 0.437400 5.052746 14.790273 -31.987110 # 1 +622 311 2 0.157800 4.795902 12.031156 -32.112606 # 2 +623 311 3 0.184800 2.309020 16.662600 -30.143002 # 3 +624 312 4 -0.780000 9.397727 27.105139 -12.510132 # 4 +625 313 1 0.437400 30.562019 -2.201572 15.023643 # 1 +626 313 2 0.157800 32.786652 -3.411898 16.108475 # 2 +627 313 3 0.184800 31.198418 0.980616 13.081154 # 3 +628 314 4 -0.780000 20.779087 3.207268 37.276276 # 4 +629 315 1 0.437400 5.322365 30.800713 5.498833 # 1 +630 315 2 0.157800 6.580791 32.087593 3.423141 # 2 +631 315 3 0.184800 5.138852 27.036852 5.208252 # 3 +632 316 4 -0.780000 23.496773 7.865203 -16.553719 # 4 +633 317 1 0.437400 6.242386 7.881146 -27.361660 # 1 +634 317 2 0.157800 5.472713 8.048492 -29.941685 # 2 +635 317 3 0.184800 4.952637 4.827051 -25.543644 # 3 +636 318 4 -0.780000 28.354460 14.258497 40.081642 # 4 +637 319 1 0.437400 15.646008 20.353516 -36.484505 # 1 +638 319 2 0.157800 17.907492 19.826677 -35.207047 # 2 +639 319 3 0.184800 16.023108 21.933521 -39.913635 # 3 +640 320 4 -0.780000 8.543299 11.971908 -29.425232 # 4 +641 321 1 0.437400 19.857962 6.894666 19.005424 # 1 +642 321 2 0.157800 18.826406 4.444077 18.431351 # 2 +643 321 3 0.184800 20.179293 7.765209 22.698921 # 3 +644 322 4 -0.780000 20.699369 15.122208 29.698181 # 4 +645 323 1 0.437400 14.089711 0.114576 27.446007 # 1 +646 323 2 0.157800 12.010635 -0.682193 28.909508 # 2 +647 323 3 0.184800 14.297545 -1.046819 23.779022 # 3 +648 324 4 -0.780000 11.434424 30.137007 26.879890 # 4 +649 325 1 0.437400 12.656247 21.938393 37.672035 # 1 +650 325 2 0.157800 13.418304 23.098822 35.376862 # 2 +651 325 3 0.184800 12.958172 23.877481 40.964180 # 3 +652 326 4 -0.780000 3.266259 24.279621 32.798073 # 4 +653 327 1 0.437400 27.913366 13.820138 -10.750671 # 1 +654 327 2 0.157800 27.055744 11.908460 -12.455750 # 2 +655 327 3 0.184800 28.835106 12.548906 -7.226780 # 3 +656 328 4 -0.780000 13.811003 11.482059 -20.281563 # 4 +657 329 1 0.437400 17.931812 2.905531 -51.250168 # 1 +658 329 2 0.157800 16.250103 4.587925 -49.905960 # 2 +659 329 3 0.184800 21.674051 3.163734 -50.571606 # 3 +660 330 4 -0.780000 23.474909 27.267414 49.977295 # 4 +661 331 1 0.437400 26.623003 25.390610 -20.258865 # 1 +662 331 2 0.157800 25.216808 27.400198 -21.168667 # 2 +663 331 3 0.184800 28.834002 26.053299 -17.329285 # 3 +664 332 4 -0.780000 1.516745 5.234687 -29.574097 # 4 +665 333 1 0.437400 23.646261 14.606425 40.110718 # 1 +666 333 2 0.157800 21.390921 13.546811 41.157784 # 2 +667 333 3 0.184800 24.910954 13.393376 36.755096 # 3 +668 334 4 -0.780000 21.561535 15.300100 -45.218189 # 4 +669 335 1 0.437400 31.447893 25.515963 1.573685 # 1 +670 335 2 0.157800 31.957773 26.443138 4.072670 # 2 +671 335 3 0.184800 27.912506 24.012676 1.152542 # 3 +672 336 4 -0.780000 19.870613 30.586897 16.104118 # 4 +673 337 1 0.437400 28.647049 17.406288 50.810982 # 1 +674 337 2 0.157800 27.807362 19.083384 49.013458 # 2 +675 337 3 0.184800 26.793741 13.943916 50.897133 # 3 +676 338 4 -0.780000 22.637678 28.112623 40.594421 # 4 +677 339 1 0.437400 17.343441 6.199769 34.520653 # 1 +678 339 2 0.157800 17.724470 6.036919 31.899071 # 2 +679 339 3 0.184800 16.342350 9.580879 36.203857 # 3 +680 340 4 -0.780000 12.463890 18.565239 -14.676517 # 4 +681 341 1 0.437400 21.821205 15.815145 -25.059387 # 1 +682 341 2 0.157800 21.121178 17.641706 -23.129818 # 2 +683 341 3 0.184800 23.741211 16.950968 -28.213390 # 3 +684 342 4 -0.780000 17.315804 32.915199 -40.132153 # 4 +685 343 1 0.437400 32.245449 23.174210 16.008759 # 1 +686 343 2 0.157800 30.872051 23.527174 18.315964 # 2 +687 343 3 0.184800 33.836140 26.414761 14.732697 # 3 +688 344 4 -0.780000 21.184191 10.478905 10.953758 # 4 +689 345 1 0.437400 13.082970 5.519677 12.286911 # 1 +690 345 2 0.157800 11.196251 5.344294 14.197464 # 2 +691 345 3 0.184800 16.208708 3.485499 12.610008 # 3 +692 346 4 -0.780000 19.782787 19.356283 -13.885082 # 4 +693 347 1 0.437400 26.537388 23.655874 8.606209 # 1 +694 347 2 0.157800 26.528053 24.610491 11.118576 # 2 +695 347 3 0.184800 26.408535 26.071785 5.635719 # 3 +696 348 4 -0.780000 29.455784 26.571640 -23.840015 # 4 +697 349 1 0.437400 29.684254 11.032201 7.468765 # 1 +698 349 2 0.157800 30.007305 9.320297 5.454071 # 2 +699 349 3 0.184800 26.032297 11.996283 8.137825 # 3 +700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 +701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 +702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 +703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 +704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 +705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 +706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 +707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 +708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 +709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 +710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 +711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 +712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 +713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 +714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 +715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 +716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 +717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 +718 359 2 0.157800 14.030260 28.300636 -1.335243 # 2 +719 359 3 0.184800 11.636117 27.524305 -6.153854 # 3 +720 360 4 -0.780000 17.817331 29.833662 23.547302 # 4 +721 361 1 0.437400 12.296469 26.881086 -29.940327 # 1 +722 361 2 0.157800 11.303362 28.551424 -28.028904 # 2 +723 361 3 0.184800 9.739203 26.178816 -32.617580 # 3 +724 362 4 -0.780000 18.228579 4.227629 7.904724 # 4 +725 363 1 0.437400 15.318413 20.922279 -18.232384 # 1 +726 363 2 0.157800 15.544426 21.149071 -15.525387 # 2 +727 363 3 0.184800 13.934327 23.916422 -20.043030 # 3 +728 364 4 -0.780000 11.867904 18.599768 -20.614758 # 4 +729 365 1 0.437400 6.712346 2.689403 11.327850 # 1 +730 365 2 0.157800 9.144691 3.640165 10.943497 # 2 +731 365 3 0.184800 3.943439 5.042278 10.109802 # 3 +732 366 4 -0.780000 20.230146 6.342231 45.236160 # 4 +733 367 1 0.437400 24.454382 5.065308 42.761040 # 1 +734 367 2 0.157800 22.836422 4.658476 40.598976 # 2 +735 367 3 0.184800 24.460032 2.472717 45.582443 # 3 +736 368 4 -0.780000 7.352307 21.090611 37.046753 # 4 +737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 +738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 +739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 +740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 +741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 +742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 +743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 +744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 +745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 +746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 +747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 +748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 +749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 +750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 +751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 +752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 +753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 +754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 +755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 +756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 +757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 +758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 +759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 +760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 +761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 +762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 +763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 +764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 +765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 +766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 +767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 +768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 +769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 +770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 +771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 +772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 +773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 +774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 +775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 +776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 +777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 +778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 +779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 +780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 +781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 +782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 +783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 +784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 +785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 +786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 +787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 +788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 +789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 +790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 +791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 +792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 +793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 +794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 +795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 +796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 +797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 +798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 +799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 +800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 +801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 +802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 +803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 +804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 +805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 +806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 +807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 +808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 +809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 +810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 +811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 +812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 +813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 +814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 +815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 +816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 +817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 +818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 +819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 +820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 +821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 +822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 +823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 +824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 +825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 +826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 +827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 +828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 +829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 +830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 +831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 +832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 +833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 +834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 +835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 +836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 +837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 +838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 +839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 +840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 +841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 +842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 +843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 +844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 +845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 +846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 +847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 +848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 +849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 +850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 +851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 +852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 +853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 +854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 +855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 +856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 +857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 +858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 +859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 +860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 +861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 +862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 +863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 +864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 +865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 +866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 +867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 +868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 +869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 +870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 +871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 +872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 +873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 +874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 +875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 +876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 +877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 +878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 +879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 +880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 +881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 +882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 +883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 +884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 +885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 +886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 +887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 +888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 +889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 +890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 +891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 +892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 +893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 +894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 +895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 +896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 +897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 +898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 +899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 +900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 +901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 +902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 +903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 +904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 +905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 +906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 +907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 +908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 +909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 +910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 +911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 +912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 +913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 +914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 +915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 +916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 +917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 +918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 +919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 +920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 +921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 +922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 +923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 +924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 +925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 +926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 +927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 +928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 +929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 +930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 +931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 +932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 +933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 +934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 +935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 +936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 +937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 +938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 +939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 +940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 +941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 +942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 +943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 +944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 +945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 +946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 +947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 +948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 +949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 +950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 +951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 +952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 +953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 +954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 +955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 +956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 +957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 +958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 +959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 +960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 +961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 +962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 +963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 +964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 +965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 +966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 +967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 +968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 +969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 +970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 +971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 +972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 +973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 +974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 +975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 +976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 +977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 +978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 +979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 +980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 +981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 +982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 +983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 +984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 +985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 +986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 +987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 +988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 +989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 +990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 +991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 +992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 +993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 +994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 +995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 +996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 +997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 +998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 +999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 +1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 +1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 +1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 +1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 +1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 +1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 +1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 +1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 +1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 +1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 +1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 +1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 +1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 +1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 +1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 +1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 +1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 +1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 +1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 +1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 +1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 +1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 +1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 +1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 +1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 +1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 +1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 +1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 +1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 +1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 +1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 +1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 +1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 +1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 +1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 +1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 +1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 +1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 +1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 +1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 +1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 +1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 +1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 +1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 +1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 +1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 +1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 +1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 +1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 +1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 +1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 +1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 +1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 +1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 +1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 +1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 +1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 +1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 +1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 +1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 +1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 +1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 +1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 +1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 +1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 +1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 +1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 +1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 +1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 +1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 +1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 +1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 +1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 +1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 +1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 +1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 +1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 +1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 +1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 +1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 +1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 +1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 +1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 +1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 +1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 +1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 +1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 +1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 +1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 +1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 +1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 +1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 +1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 +1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 +1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 +1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 +1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 +1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 +1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 +1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 +1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 +1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 +1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 +1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 +1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 +1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 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54.875008 # 5 +2764 642 5 -0.002988 1.229756 19.525000 54.875008 # 5 +2765 642 5 -0.006259 4.919024 20.235001 54.875008 # 5 +2766 642 5 -0.008614 3.689268 19.525000 54.875008 # 5 +2767 642 5 0.004421 7.378536 20.235001 54.875008 # 5 +2768 642 5 0.000434 6.148780 19.525000 54.875008 # 5 +2769 642 5 0.006318 9.838048 20.235001 54.875008 # 5 +2770 642 5 0.011002 8.608293 19.525000 54.875008 # 5 +2771 642 5 0.000101 12.297561 20.235001 54.875008 # 5 +2772 642 5 0.003511 11.067804 19.525000 54.875008 # 5 +2773 642 5 0.003527 14.757072 20.235001 54.875008 # 5 +2774 642 5 -0.000046 13.527316 19.525000 54.875008 # 5 +2775 642 5 0.002982 17.216585 20.235001 54.875008 # 5 +2776 642 5 0.002590 15.986829 19.525000 54.875008 # 5 +2777 642 5 -0.002313 19.676096 20.235001 54.875008 # 5 +2778 642 5 -0.001202 18.446341 19.525000 54.875008 # 5 +2779 642 5 0.000049 22.135609 20.235001 54.875008 # 5 +2780 642 5 -0.000990 20.905853 19.525000 54.875008 # 5 +2781 642 5 0.003428 24.595121 20.235001 54.875008 # 5 +2782 642 5 0.005557 23.365364 19.525000 54.875008 # 5 +2783 642 5 -0.000561 27.054632 20.235001 54.875008 # 5 +2784 642 5 0.002965 25.824877 19.525000 54.875008 # 5 +2785 642 5 0.002470 29.514145 20.235001 54.875008 # 5 +2786 642 5 -0.002252 28.284389 19.525000 54.875008 # 5 +2787 642 5 0.005599 31.973658 20.235001 54.875008 # 5 +2788 642 5 0.002338 30.743900 19.525000 54.875008 # 5 +2789 642 5 0.003334 1.229756 22.365000 54.875008 # 5 +2790 642 5 -0.008184 3.689268 22.365000 54.875008 # 5 +2791 642 5 -0.003336 2.459512 21.655001 54.875008 # 5 +2792 642 5 -0.008006 6.148780 22.365000 54.875008 # 5 +2793 642 5 -0.008796 4.919024 21.655001 54.875008 # 5 +2794 642 5 -0.003106 8.608293 22.365000 54.875008 # 5 +2795 642 5 -0.002722 7.378536 21.655001 54.875008 # 5 +2796 642 5 -0.005891 11.067804 22.365000 54.875008 # 5 +2797 642 5 -0.000950 9.838048 21.655001 54.875008 # 5 +2798 642 5 -0.000156 13.527316 22.365000 54.875008 # 5 +2799 642 5 -0.002338 12.297561 21.655001 54.875008 # 5 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5 0.004798 6.148780 28.045000 54.875008 # 5 +2873 642 5 0.000213 9.838048 28.754999 54.875008 # 5 +2874 642 5 0.006122 8.608293 28.045000 54.875008 # 5 +2875 642 5 -0.004072 12.297561 28.754999 54.875008 # 5 +2876 642 5 -0.001868 11.067804 28.045000 54.875008 # 5 +2877 642 5 -0.003863 14.757072 28.754999 54.875008 # 5 +2878 642 5 -0.004961 13.527316 28.045000 54.875008 # 5 +2879 642 5 -0.002488 17.216585 28.754999 54.875008 # 5 +2880 642 5 -0.003235 15.986829 28.045000 54.875008 # 5 +2881 642 5 -0.000678 19.676096 28.754999 54.875008 # 5 +2882 642 5 -0.001875 18.446341 28.045000 54.875008 # 5 +2883 642 5 0.004053 22.135609 28.754999 54.875008 # 5 +2884 642 5 0.002100 20.905853 28.045000 54.875008 # 5 +2885 642 5 0.003142 24.595121 28.754999 54.875008 # 5 +2886 642 5 0.006154 23.365364 28.045000 54.875008 # 5 +2887 642 5 -0.005764 27.054632 28.754999 54.875008 # 5 +2888 642 5 -0.001255 25.824877 28.045000 54.875008 # 5 +2889 642 5 -0.005629 29.514145 28.754999 54.875008 # 5 +2890 642 5 -0.009672 28.284389 28.045000 54.875008 # 5 +2891 642 5 0.003676 31.973658 28.754999 54.875008 # 5 +2892 642 5 -0.003963 30.743900 28.045000 54.875008 # 5 +2893 642 5 0.012045 1.229756 30.885000 54.875008 # 5 +2894 642 5 -0.004469 3.689268 30.885000 54.875008 # 5 +2895 642 5 0.003740 2.459512 30.174999 54.875008 # 5 +2896 642 5 -0.009490 6.148780 30.885000 54.875008 # 5 +2897 642 5 -0.007969 4.919024 30.174999 54.875008 # 5 +2898 642 5 -0.004397 8.608293 30.885000 54.875008 # 5 +2899 642 5 -0.003973 7.378536 30.174999 54.875008 # 5 +2900 642 5 -0.004185 11.067804 30.885000 54.875008 # 5 +2901 642 5 -0.002779 9.838048 30.174999 54.875008 # 5 +2902 642 5 -0.004837 13.527316 30.885000 54.875008 # 5 +2903 642 5 -0.003892 12.297561 30.174999 54.875008 # 5 +2904 642 5 -0.004179 15.986829 30.885000 54.875008 # 5 +2905 642 5 -0.004179 14.757072 30.174999 54.875008 # 5 +2906 642 5 -0.003025 18.446341 30.885000 54.875008 # 5 +2907 642 5 -0.002908 17.216585 30.174999 54.875008 # 5 +2908 642 5 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642 5 0.001246 30.743900 32.305000 54.875008 # 5 +2945 644 5 0.000000 1.229756 1.065000 58.225006 # 5 +2946 646 5 0.000000 1.229756 1.065000 61.574997 # 5 +2947 644 5 0.000000 2.459512 1.775000 58.225006 # 5 +2948 644 5 0.000000 3.689268 1.065000 58.225006 # 5 +2949 646 5 0.000000 3.689268 1.065000 61.574997 # 5 +2950 646 5 0.000000 2.459512 0.355000 61.574997 # 5 +2951 644 5 0.000000 4.919024 1.775000 58.225006 # 5 +2952 644 5 0.000000 6.148780 1.065000 58.225006 # 5 +2953 646 5 0.000000 6.148780 1.065000 61.574997 # 5 +2954 646 5 0.000000 4.919024 0.355000 61.574997 # 5 +2955 644 5 0.000000 7.378536 1.775000 58.225006 # 5 +2956 644 5 0.000000 8.608293 1.065000 58.225006 # 5 +2957 646 5 0.000000 8.608293 1.065000 61.574997 # 5 +2958 646 5 0.000000 7.378536 0.355000 61.574997 # 5 +2959 644 5 0.000000 9.838048 1.775000 58.225006 # 5 +2960 644 5 0.000000 11.067804 1.065000 58.225006 # 5 +2961 646 5 0.000000 11.067804 1.065000 61.574997 # 5 +2962 646 5 0.000000 9.838048 0.355000 61.574997 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1 1026 1025 1027 +313 1 1038 1037 1039 +314 1 1178 1177 1179 +315 1 418 417 419 +316 1 542 541 543 +317 1 530 529 531 +318 1 1114 1113 1115 +319 1 1254 1253 1255 +320 1 430 429 431 + diff --git a/examples/electrode/check_ffield/cgil.settings b/examples/electrode/check_ffield/cgil.settings new file mode 100644 index 0000000000..018ffdb00d --- /dev/null +++ b/examples/electrode/check_ffield/cgil.settings @@ -0,0 +1,21 @@ +#Roy-Maroncelli BMI-PF6 + carbon +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +bond_coeff 1 200 2.7076 +bond_coeff 2 200 3.8213 +angle_coeff 1 200 116.035 + +group BMI type 1 2 3 +fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 + +group bot molecule 641 +group top molecule 642 +group ele union bot top +group electrolyte type 1 2 3 4 + +neigh_modify one 4000 diff --git a/examples/electrode/check_ffield/check.py b/examples/electrode/check_ffield/check.py new file mode 100755 index 0000000000..037232f9e3 --- /dev/null +++ b/examples/electrode/check_ffield/check.py @@ -0,0 +1,18 @@ +#!/bin/python3 + +import numpy as np + +ref = np.loadtxt("ref.csv", skiprows=1) +ffield = np.loadtxt("ffield.csv", skiprows=1) +ffield_flip = np.loadtxt("ffield_flip.csv", skiprows=1) + +for matrix in [ref, ffield, ffield_flip]: + assert matrix.shape == (6, 3), matrix.shape + +# ref is close to ffield +diff = np.sum(np.abs(ref - ffield)) +assert diff < 3e-4, diff + +# ffield and ffield_flip are identical +diff = np.sum(np.abs(ffield_flip - ffield)) +assert diff < 1e-9, diff diff --git a/examples/electrode/check_ffield/check.sh b/examples/electrode/check_ffield/check.sh new file mode 100755 index 0000000000..4b6d13f61f --- /dev/null +++ b/examples/electrode/check_ffield/check.sh @@ -0,0 +1,22 @@ +#!/bin/bash -e + +lmpbin=$1 +if [ ! -f $lmpbin ]; then + echo "LAMMPS binary '$lmpbin' is not a file" + exit 1 +fi + + +rm -f *.csv +$lmpbin < ref.in > /dev/null +$lmpbin < ffield.in > /dev/null +$lmpbin < ffield_flip.in > /dev/null +for printout in ref.csv ffield.csv ffield_flip.csv; do + if [ ! -f $printout ]; then + echo "$printout missing after running LAMMPS" + exit 1 + fi +# cat $printout +done +python3 check.py +rm *.csv log.lammps* diff --git a/examples/electrode/check_ffield/ffield.in b/examples/electrode/check_ffield/ffield.in new file mode 100644 index 0000000000..03a638a6fe --- /dev/null +++ b/examples/electrode/check_ffield/ffield.in @@ -0,0 +1,29 @@ +variable tag string ffield +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m.settings" +boundary p p p +pair_style lj/cut/coul/long 14 14 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on write_inv ${tag}_inv.csv ffield on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ffield" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_ffield/ffield_flip.in b/examples/electrode/check_ffield/ffield_flip.in new file mode 100644 index 0000000000..984fd2f2ea --- /dev/null +++ b/examples/electrode/check_ffield/ffield_flip.in @@ -0,0 +1,29 @@ +variable tag string ffield_flip +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m.settings" +boundary p p p +pair_style lj/cut/coul/long 14 14 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate top electrode/conp 1.0 1.979 couple bot -1.0 symm on write_inv ${tag}_inv.csv ffield on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ffield" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_ffield/p3m.settings b/examples/electrode/check_ffield/p3m.settings new file mode 100644 index 0000000000..ad8762bd0d --- /dev/null +++ b/examples/electrode/check_ffield/p3m.settings @@ -0,0 +1,4 @@ +kspace_style pppm/electrode 1.0e-6 +#kspace_modify gewald 0.2311815 +#kspace_modify mesh 24 24 210 +#kspace_modify order 5 diff --git a/examples/electrode/check_ffield/p3m3dc.settings b/examples/electrode/check_ffield/p3m3dc.settings new file mode 100644 index 0000000000..ddffb7a963 --- /dev/null +++ b/examples/electrode/check_ffield/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-6 +#kspace_modify gewald 0.2311815 +kspace_modify slab 3.0 +#kspace_modify mesh 24 24 210 +#kspace_modify order 5 diff --git a/examples/electrode/check_ffield/ref.in b/examples/electrode/check_ffield/ref.in new file mode 100644 index 0000000000..d6eb7371fa --- /dev/null +++ b/examples/electrode/check_ffield/ref.in @@ -0,0 +1,29 @@ +variable tag string ref +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 14 14 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on write_inv ${tag}_inv.csv +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ref" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_hybrid/.gitignore b/examples/electrode/check_hybrid/.gitignore new file mode 100644 index 0000000000..b153911d08 --- /dev/null +++ b/examples/electrode/check_hybrid/.gitignore @@ -0,0 +1,2 @@ +*.csv +log.lammps* diff --git a/examples/electrode/check_hybrid/cap.data b/examples/electrode/check_hybrid/cap.data new file mode 100644 index 0000000000..2b18fbf4db --- /dev/null +++ b/examples/electrode/check_hybrid/cap.data @@ -0,0 +1,4766 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 + + 3776 atoms + 640 bonds + 320 angles + 5 atom types + 2 bond types + 1 angle types + +0 32.2 xlo xhi +0 34.4 ylo yhi +-68 68 zlo zhi + + Masses + + 1 67.070000 # 1 + 2 15.040000 # 2 + 3 57.119999 # 3 + 4 144.960007 # 4 + 5 12.001000 # 5 + + Atoms # full + +1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 +2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 +3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 +4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 +5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 +6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 +7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 +8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 +9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 +10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 +11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 +12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 +13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 +14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 +15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 +16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 +17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 +18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 +19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 +20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 +21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 +22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 +23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 +24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 +25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 +26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 +27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 +28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 +29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 +30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 +31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 +32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 +33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 +34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 +35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 +36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 +37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 +38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 +39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 +40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 +41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 +42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 +43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 +44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 +45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 +46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 +47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 +48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 +49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 +50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 +51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 +52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 +53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 +54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 +55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 +56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 +57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 +58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 +59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 +60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 +61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 +62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 +63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 +64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 +65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 +66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 +67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 +68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 +69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 +70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 +71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 +72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 +73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 +74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 +75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 +76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 +77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 +78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 +79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 +80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 +81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 +82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 +83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 +84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 +85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 +86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 +87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 +88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 +89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 +90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 +91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 +92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 +93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 +94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 +95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 +96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 +97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 +98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 +99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 +100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 +101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 +102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 +103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 +104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 +105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 +106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 +107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 +108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 +109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 +110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 +111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 +112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 +113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 +114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 +115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 +116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 +117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 +118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 +119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 +120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 +121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 +122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 +123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 +124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 +125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 +126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 +127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 +128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 +129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 +130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 +131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 +132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 +133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 +134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 +135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 +136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 +137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 +138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 +139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 +140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 +141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 +142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 +143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 +144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 +145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 +146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 +147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 +148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 +149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 +150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 +151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 +152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 +153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 +154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 +155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 +156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 +157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 +158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 +159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 +160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 +161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 +162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 +163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 +164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 +165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 +166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 +167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 +168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 +169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 +170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 +171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 +172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 +173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 +174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 +175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 +176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 +177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 +178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 +179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 +180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 +181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 +182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 +183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 +184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 +185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 +186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 +187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 +188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 +189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 +190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 +191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 +192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 +193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 +194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 +195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 +196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 +197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 +198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 +199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 +200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 +201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 +202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 +203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 +204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 +205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 +206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 +207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 +208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 +209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 +210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 +211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 +212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 +213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 +214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 +215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 +216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 +217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 +218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 +219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 +220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 +221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 +222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 +223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 +224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 +225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 +226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 +227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 +228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 +229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 +230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 +231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 +232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 +233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 +234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 +235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 +236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 +237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 +238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 +239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 +240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 +241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 +242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 +243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 +244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 +245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 +246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 +247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 +248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 +249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 +250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 +251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 +252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 +253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 +254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 +255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 +256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 +257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 +258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 +259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 +260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 +261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 +262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 +263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 +264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 +265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 +266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 +267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 +268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 +269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 +270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 +271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 +272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 +273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 +274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 +275 137 3 0.184800 33.160801 27.941422 -35.313431 # 3 +276 138 4 -0.780000 23.167212 24.583162 -23.523533 # 4 +277 139 1 0.437400 8.121981 7.877439 3.540337 # 1 +278 139 2 0.157800 7.095340 5.532143 4.565445 # 2 +279 139 3 0.184800 9.662801 7.896008 0.065216 # 3 +280 140 4 -0.780000 21.791847 11.237012 -34.582882 # 4 +281 141 1 0.437400 10.718676 2.628481 -34.863255 # 1 +282 141 2 0.157800 12.772816 2.020201 -33.151752 # 2 +283 141 3 0.184800 7.359186 1.175273 -33.865051 # 3 +284 142 4 -0.780000 1.941502 18.629868 -39.086163 # 4 +285 143 1 0.437400 24.617996 27.817202 -26.647705 # 1 +286 143 2 0.157800 24.553877 28.879915 -24.181366 # 2 +287 143 3 0.184800 21.787916 28.576834 -29.064800 # 3 +288 144 4 -0.780000 29.521500 30.470648 37.570892 # 4 +289 145 1 0.437400 8.995939 2.223667 35.953957 # 1 +290 145 2 0.157800 7.325775 0.129979 36.002350 # 2 +291 145 3 0.184800 12.757831 1.710657 35.395111 # 3 +292 146 4 -0.780000 4.631919 1.036715 -50.629311 # 4 +293 147 1 0.437400 24.015253 29.436737 -12.315418 # 1 +294 147 2 0.157800 25.578674 27.491467 -13.367321 # 2 +295 147 3 0.184800 25.730251 32.841221 -11.996544 # 3 +296 148 4 -0.780000 7.114256 21.694674 -44.469032 # 4 +297 149 1 0.437400 26.483709 6.171523 50.900185 # 1 +298 149 2 0.157800 24.987110 5.668388 48.700249 # 2 +299 149 3 0.184800 28.698761 9.306026 50.631279 # 3 +300 150 4 -0.780000 7.240283 13.357092 5.579582 # 4 +301 151 1 0.437400 20.962477 24.346350 -13.184406 # 1 +302 151 2 0.157800 21.575539 22.658361 -11.133602 # 2 +303 151 3 0.184800 19.314547 27.688059 -12.318058 # 3 +304 152 4 -0.780000 24.497496 28.717901 -17.232189 # 4 +305 153 1 0.437400 9.021979 17.468620 15.381905 # 1 +306 153 2 0.157800 8.315566 19.421995 13.571198 # 2 +307 153 3 0.184800 12.333442 15.539637 14.722595 # 3 +308 154 4 -0.780000 7.956770 2.897362 -4.826775 # 4 +309 155 1 0.437400 4.258383 15.703455 -5.132622 # 1 +310 155 2 0.157800 3.652078 17.962782 -6.508709 # 2 +311 155 3 0.184800 1.442554 13.359126 -4.228310 # 3 +312 156 4 -0.780000 2.100326 18.664888 -2.595657 # 4 +313 157 1 0.437400 30.905092 19.781454 -5.789627 # 1 +314 157 2 0.157800 30.458717 17.453808 -4.752068 # 2 +315 157 3 0.184800 31.364489 22.574295 -3.210152 # 3 +316 158 4 -0.780000 2.006850 30.980968 25.497223 # 4 +317 159 1 0.437400 32.793777 26.442825 9.491325 # 1 +318 159 2 0.157800 30.595676 26.622686 8.003845 # 2 +319 159 3 0.184800 34.817577 23.285604 8.888733 # 3 +320 160 4 -0.780000 13.933590 0.408456 -50.710526 # 4 +321 161 1 0.437400 11.863605 8.988724 -28.896362 # 1 +322 161 2 0.157800 12.777975 10.072893 -26.564892 # 2 +323 161 3 0.184800 13.283802 5.564474 -29.745358 # 3 +324 162 4 -0.780000 26.771507 2.904268 -50.527889 # 4 +325 163 1 0.437400 1.724825 28.344038 -24.689953 # 1 +326 163 2 0.157800 0.304135 28.599321 -22.360954 # 2 +327 163 3 0.184800 0.017442 29.797314 -27.786057 # 3 +328 164 4 -0.780000 25.706789 30.634565 -43.926750 # 4 +329 165 1 0.437400 13.264027 22.911348 -25.396812 # 1 +330 165 2 0.157800 15.324677 23.646589 -23.867558 # 2 +331 165 3 0.184800 13.480458 19.558748 -27.026546 # 3 +332 166 4 -0.780000 16.521196 17.282541 18.417618 # 4 +333 167 1 0.437400 24.375769 8.078313 29.679024 # 1 +334 167 2 0.157800 23.932095 7.804412 26.971039 # 2 +335 167 3 0.184800 23.864782 11.556185 31.114868 # 3 +336 168 4 -0.780000 9.958583 23.462677 5.533562 # 4 +337 169 1 0.437400 16.340017 29.711540 13.072876 # 1 +338 169 2 0.157800 17.851725 27.541464 13.913460 # 2 +339 169 3 0.184800 14.117226 31.434532 15.626480 # 3 +340 170 4 -0.780000 11.772585 15.169285 -45.878475 # 4 +341 171 1 0.437400 30.511658 33.108185 2.824242 # 1 +342 171 2 0.157800 31.392250 30.862520 1.842941 # 2 +343 171 3 0.184800 27.702953 32.674976 5.316208 # 3 +344 172 4 -0.780000 31.581903 21.398464 -17.048038 # 4 +345 173 1 0.437400 3.805866 5.573971 51.244934 # 1 +346 173 2 0.157800 2.634036 3.280509 50.358810 # 2 +347 173 3 0.184800 1.545857 8.634463 50.895027 # 3 +348 174 4 -0.780000 3.371896 9.761937 -13.454350 # 4 +349 175 1 0.437400 28.611795 32.010220 -16.693153 # 1 +350 175 2 0.157800 26.314445 33.564407 -16.492203 # 2 +351 175 3 0.184800 28.685373 30.354071 -20.114269 # 3 +352 176 4 -0.780000 11.537973 30.931118 -33.775734 # 4 +353 177 1 0.437400 7.634578 -1.735639 18.501907 # 1 +354 177 2 0.157800 7.647476 0.514298 17.105293 # 2 +355 177 3 0.184800 4.399027 -2.243072 20.537399 # 3 +356 178 4 -0.780000 1.316036 0.277444 40.767570 # 4 +357 179 1 0.437400 33.176403 0.842189 -18.016090 # 1 +358 179 2 0.157800 35.503357 -0.429436 -18.799072 # 2 +359 179 3 0.184800 31.519258 2.674492 -20.858448 # 3 +360 180 4 -0.780000 10.053657 0.199135 -38.412285 # 4 +361 181 1 0.437400 0.983403 1.497694 -27.245548 # 1 +362 181 2 0.157800 1.360255 3.157468 -25.053574 # 2 +363 181 3 0.184800 4.186035 0.494138 -28.910973 # 3 +364 182 4 -0.780000 28.655401 20.196930 -10.325176 # 4 +365 183 1 0.437400 29.157421 22.940300 -49.630318 # 1 +366 183 2 0.157800 27.808958 22.028151 -47.538509 # 2 +367 183 3 0.184800 27.951077 26.483423 -50.600796 # 3 +368 184 4 -0.780000 17.332878 24.348154 19.660278 # 4 +369 185 1 0.437400 15.260926 30.243299 -26.681522 # 1 +370 185 2 0.157800 16.842281 30.201242 -24.530216 # 2 +371 185 3 0.184800 15.898308 33.197254 -29.004173 # 3 +372 186 4 -0.780000 11.314540 14.271144 -25.570007 # 4 +373 187 1 0.437400 9.756154 6.144032 51.220833 # 1 +374 187 2 0.157800 7.511622 7.159997 50.181496 # 2 +375 187 3 0.184800 12.818510 8.352066 50.866089 # 3 +376 188 4 -0.780000 15.656326 11.039828 22.844666 # 4 +377 189 1 0.437400 6.242632 16.480688 -37.146580 # 1 +378 189 2 0.157800 3.564867 15.903360 -36.773003 # 2 +379 189 3 0.184800 7.032450 18.161573 -40.510971 # 3 +380 190 4 -0.780000 6.251844 11.859858 -1.325066 # 4 +381 191 1 0.437400 20.698877 11.136329 -12.502747 # 1 +382 191 2 0.157800 19.435905 8.932034 -13.484085 # 2 +383 191 3 0.184800 21.213057 14.009415 -15.001701 # 3 +384 192 4 -0.780000 11.145644 34.081123 -12.927677 # 4 +385 193 1 0.437400 20.916170 13.193126 -40.926834 # 1 +386 193 2 0.157800 23.469995 13.729362 -39.968880 # 2 +387 193 3 0.184800 18.686501 11.311105 -38.497131 # 3 +388 194 4 -0.780000 10.087067 22.662954 -28.854046 # 4 +389 195 1 0.437400 9.925173 12.940336 -5.070240 # 1 +390 195 2 0.157800 7.834796 14.715244 -4.783302 # 2 +391 195 3 0.184800 12.230753 12.875051 -2.029549 # 3 +392 196 4 -0.780000 21.655748 8.325607 -41.456696 # 4 +393 197 1 0.437400 33.403275 9.943209 -8.184399 # 1 +394 197 2 0.157800 32.926559 11.195249 -10.516758 # 2 +395 197 3 0.184800 30.519520 7.835890 -6.810810 # 3 +396 198 4 -0.780000 30.808546 18.325769 -50.346832 # 4 +397 199 1 0.437400 8.950368 22.020868 -23.909996 # 1 +398 199 2 0.157800 8.879248 19.281042 -24.065758 # 2 +399 199 3 0.184800 7.870787 23.333485 -20.397671 # 3 +400 200 4 -0.780000 20.738062 26.139629 -42.381157 # 4 +401 201 1 0.437400 22.706219 28.022749 1.114693 # 1 +402 201 2 0.157800 20.601471 28.359097 -0.530731 # 2 +403 201 3 0.184800 23.062189 30.625101 3.891533 # 3 +404 202 4 -0.780000 1.121713 24.580456 -30.641087 # 4 +405 203 1 0.437400 27.654678 13.922215 0.863655 # 1 +406 203 2 0.157800 28.907948 13.455167 -1.461441 # 2 +407 203 3 0.184800 25.577692 11.261535 2.512337 # 3 +408 204 4 -0.780000 12.762989 8.494413 -5.302475 # 4 +409 205 1 0.437400 20.055109 12.373294 -50.019638 # 1 +410 205 2 0.157800 21.322502 10.667624 -51.801376 # 2 +411 205 3 0.184800 20.160990 16.037489 -50.882351 # 3 +412 206 4 -0.780000 8.671290 27.996225 -18.735317 # 4 +413 207 1 0.437400 30.529469 12.384202 14.219505 # 1 +414 207 2 0.157800 29.230507 12.517478 11.864388 # 2 +415 207 3 0.184800 33.919666 10.591398 14.069336 # 3 +416 208 4 -0.780000 3.260486 18.374569 4.459312 # 4 +417 209 1 0.437400 25.051966 28.564137 35.470024 # 1 +418 209 2 0.157800 24.339165 26.694304 33.596596 # 2 +419 209 3 0.184800 22.558081 31.216124 36.425499 # 3 +420 210 4 -0.780000 16.965607 24.691195 11.427185 # 4 +421 211 1 0.437400 15.316324 18.672073 -10.890369 # 1 +422 211 2 0.157800 14.532648 16.463957 -12.092884 # 2 +423 211 3 0.184800 12.496564 20.706366 -9.610756 # 3 +424 212 4 -0.780000 15.000766 17.299141 2.561813 # 4 +425 213 1 0.437400 29.142435 26.091339 -28.539650 # 1 +426 213 2 0.157800 29.798119 23.490988 -28.321983 # 2 +427 213 3 0.184800 28.208656 27.171997 -32.088348 # 3 +428 214 4 -0.780000 18.650879 11.736882 -2.618332 # 4 +429 215 1 0.437400 28.318716 27.199030 50.812233 # 1 +430 215 2 0.157800 31.023380 27.341311 50.554649 # 2 +431 215 3 0.184800 26.893112 23.708479 50.599342 # 3 +432 216 4 -0.780000 3.737570 4.908756 27.774269 # 4 +433 217 1 0.437400 16.703112 8.486720 -23.485058 # 1 +434 217 2 0.157800 17.742035 8.827299 -21.171814 # 2 +435 217 3 0.184800 15.919927 4.855494 -24.525616 # 3 +436 218 4 -0.780000 5.351108 5.243233 0.570435 # 4 +437 219 1 0.437400 15.020542 19.391665 6.906914 # 1 +438 219 2 0.157800 15.129250 20.755919 9.250320 # 2 +439 219 3 0.184800 11.544974 18.338284 5.768860 # 3 +440 220 4 -0.780000 16.456217 33.238819 -15.075500 # 4 +441 221 1 0.437400 15.065376 28.290941 7.971199 # 1 +442 221 2 0.157800 13.617172 26.061026 7.961266 # 2 +443 221 3 0.184800 18.759340 28.032066 7.300766 # 3 +444 222 4 -0.780000 20.599014 4.654260 14.737602 # 4 +445 223 1 0.437400 12.683517 3.600190 -21.605633 # 1 +446 223 2 0.157800 14.765049 2.063145 -20.638481 # 2 +447 223 3 0.184800 10.975397 5.791166 -18.913769 # 3 +448 224 4 -0.780000 23.883575 2.840132 -31.544460 # 4 +449 225 1 0.437400 21.759789 20.540594 -20.152813 # 1 +450 225 2 0.157800 24.313984 21.203266 -20.887955 # 2 +451 225 3 0.184800 21.199545 16.962778 -19.041782 # 3 +452 226 4 -0.780000 2.735005 11.722875 -28.024643 # 4 +453 227 1 0.437400 17.117920 17.138981 -44.210777 # 1 +454 227 2 0.157800 16.058237 16.315722 -46.604706 # 2 +455 227 3 0.184800 14.647620 17.143574 -41.341492 # 3 +456 228 4 -0.780000 21.213917 31.398085 -24.731701 # 4 +457 229 1 0.437400 9.383109 10.832394 31.823944 # 1 +458 229 2 0.157800 7.434114 10.614493 33.721619 # 2 +459 229 3 0.184800 10.486766 14.293174 30.757263 # 3 +460 230 4 -0.780000 2.146143 7.666954 36.253822 # 4 +461 231 1 0.437400 16.271721 26.719418 -33.314709 # 1 +462 231 2 0.157800 18.612677 26.860518 -31.795303 # 2 +463 231 3 0.184800 15.898554 29.078508 -36.219780 # 3 +464 232 4 -0.780000 29.354076 29.069651 -12.490330 # 4 +465 233 1 0.437400 8.955527 8.043998 -34.392570 # 1 +466 233 2 0.157800 9.561586 10.249440 -33.039169 # 2 +467 233 3 0.184800 5.300500 7.165803 -34.121284 # 3 +468 234 4 -0.780000 19.184221 31.335737 -32.691807 # 4 +469 235 1 0.437400 22.539534 27.476343 -50.961243 # 1 +470 235 2 0.157800 21.086908 25.336233 -51.791451 # 2 +471 235 3 0.184800 23.992037 27.098150 -47.454826 # 3 +472 236 4 -0.780000 4.454548 19.069441 -23.360397 # 4 +473 237 1 0.437400 11.263318 30.892817 35.007004 # 1 +474 237 2 0.157800 12.401859 30.121227 37.306404 # 2 +475 237 3 0.184800 13.721581 31.716339 32.162857 # 3 +476 238 4 -0.780000 24.920288 19.863306 41.724739 # 4 +477 239 1 0.437400 12.829811 14.011826 -30.103741 # 1 +478 239 2 0.157800 14.050036 16.039164 -28.659210 # 2 +479 239 3 0.184800 10.857722 14.984815 -33.271492 # 3 +480 240 4 -0.780000 20.521629 32.818684 -50.612644 # 4 +481 241 1 0.437400 10.271194 19.888863 -47.397682 # 1 +482 241 2 0.157800 12.972912 19.617865 -46.940178 # 2 +483 241 3 0.184800 9.638357 21.339119 -50.802990 # 3 +484 242 4 -0.780000 24.933554 23.790396 -29.536301 # 4 +485 243 1 0.437400 4.821205 29.254646 -40.823181 # 1 +486 243 2 0.157800 3.855613 29.677193 -38.310966 # 2 +487 243 3 0.184800 4.454057 25.949631 -42.678989 # 3 +488 244 4 -0.780000 25.504114 11.901259 -27.020641 # 4 +489 245 1 0.437400 12.704889 31.834558 -41.050766 # 1 +490 245 2 0.157800 12.253845 30.890833 -38.539948 # 2 +491 245 3 0.184800 9.707267 32.382278 -43.424507 # 3 +492 246 4 -0.780000 10.387763 21.940886 16.127945 # 4 +493 247 1 0.437400 26.386671 20.734053 15.056686 # 1 +494 247 2 0.157800 26.662924 23.225487 14.181725 # 2 +495 247 3 0.184800 28.516232 19.522726 17.887787 # 3 +496 248 4 -0.780000 0.577562 33.056431 -23.189194 # 4 +497 249 1 0.437400 25.138563 12.083449 -45.644688 # 1 +498 249 2 0.157800 23.381924 9.980264 -45.358963 # 2 +499 249 3 0.184800 28.363058 11.146909 -47.378471 # 3 +500 250 4 -0.780000 32.068077 5.829730 23.753174 # 4 +501 251 1 0.437400 8.922976 23.014624 -39.611496 # 1 +502 251 2 0.157800 6.357481 22.900785 -40.667755 # 2 +503 251 3 0.184800 11.775533 23.114141 -42.198105 # 3 +504 252 4 -0.780000 0.593776 13.676888 -34.675938 # 4 +505 253 1 0.437400 12.750584 2.951805 -4.034687 # 1 +506 253 2 0.157800 12.631189 1.205012 -2.085014 # 2 +507 253 3 0.184800 11.998966 1.720450 -7.599545 # 3 +508 254 4 -0.780000 12.939992 3.693869 1.039101 # 4 +509 255 1 0.437400 15.157009 32.687672 -10.745144 # 1 +510 255 2 0.157800 17.727787 33.423618 -10.383747 # 2 +511 255 3 0.184800 14.733234 29.334858 -12.470856 # 3 +512 256 4 -0.780000 17.599672 30.004288 2.593781 # 4 +513 257 1 0.437400 26.788582 22.488459 -25.094284 # 1 +514 257 2 0.157800 24.547367 20.932320 -25.073849 # 2 +515 257 3 0.184800 29.828337 21.205038 -23.075207 # 3 +516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 +517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 +518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 +519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 +520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 +521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 +522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 +523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 +524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 +525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 +526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 +527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 +528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 +529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 +530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 +531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 +532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 +533 267 1 0.437400 20.442034 0.052638 -29.040234 # 1 +534 267 2 0.157800 23.041185 -0.661311 -28.643692 # 2 +535 267 3 0.184800 19.593746 3.419591 -27.543926 # 3 +536 268 4 -0.780000 29.686710 4.718233 -25.865005 # 4 +537 269 1 0.437400 26.263224 4.648863 -12.886269 # 1 +538 269 2 0.157800 28.821350 4.946483 -12.253166 # 2 +539 269 3 0.184800 23.566542 7.024539 -11.311459 # 3 +540 270 4 -0.780000 31.970795 34.324547 32.093689 # 4 +541 271 1 0.437400 27.845316 27.037426 40.528351 # 1 +542 271 2 0.157800 30.538435 27.365915 40.456337 # 2 +543 271 3 0.184800 26.702845 23.832569 38.948425 # 3 +544 272 4 -0.780000 25.707281 16.662140 20.592674 # 4 +545 273 1 0.437400 23.701782 6.706645 -28.120251 # 1 +546 273 2 0.157800 21.648500 8.074720 -27.025909 # 2 +547 273 3 0.184800 25.056633 7.963605 -31.439156 # 3 +548 274 4 -0.780000 16.780989 2.705790 -8.885860 # 4 +549 275 1 0.437400 8.142739 30.359631 22.900726 # 1 +550 275 2 0.157800 9.911538 32.322044 22.847740 # 2 +551 275 3 0.184800 9.674224 26.892914 23.489967 # 3 +552 276 4 -0.780000 12.201396 27.128315 -23.972916 # 4 +553 277 1 0.437400 6.711118 13.730494 -46.761917 # 1 +554 277 2 0.157800 6.792433 11.180552 -45.857574 # 2 +555 277 3 0.184800 4.321274 16.104530 -44.984756 # 3 +556 278 4 -0.780000 19.736601 17.665884 -39.219131 # 4 +557 279 1 0.437400 33.519966 29.192282 -45.711517 # 1 +558 279 2 0.157800 33.878147 31.829309 -46.493027 # 2 +559 279 3 0.184800 30.052139 27.841494 -45.902847 # 3 +560 280 4 -0.780000 3.431470 10.026488 42.055099 # 4 +561 281 1 0.437400 27.016069 15.340961 26.044907 # 1 +562 281 2 0.157800 27.876024 14.150416 23.713875 # 2 +563 281 3 0.184800 28.879204 14.456040 29.237869 # 3 +564 282 4 -0.780000 15.676717 17.343874 -32.406670 # 4 +565 283 1 0.437400 28.935093 17.030210 -40.220257 # 1 +566 283 2 0.157800 29.803892 16.921228 -37.673851 # 2 +567 283 3 0.184800 25.026907 17.262907 -40.715919 # 3 +568 284 4 -0.780000 4.851054 25.060398 -24.103069 # 4 +569 285 1 0.437400 27.644976 4.993970 -18.779858 # 1 +570 285 2 0.157800 25.766855 4.241441 -17.131783 # 2 +571 285 3 0.184800 26.465162 6.195324 -22.160629 # 3 +572 286 4 -0.780000 12.452099 10.561470 12.984756 # 4 +573 287 1 0.437400 27.607880 15.962888 -31.481411 # 1 +574 287 2 0.157800 30.196959 15.120354 -30.967995 # 2 +575 287 3 0.184800 27.217516 19.642847 -32.587749 # 3 +576 288 4 -0.780000 18.856625 14.128879 44.932487 # 4 +577 289 1 0.437400 25.187696 26.957870 -2.371590 # 1 +578 289 2 0.157800 26.332378 29.304152 -3.093430 # 2 +579 289 3 0.184800 26.194069 23.777388 -4.229111 # 3 +580 290 4 -0.780000 27.635885 4.098389 39.188423 # 4 +581 291 1 0.437400 25.603609 5.401032 -40.297394 # 1 +582 291 2 0.157800 27.171944 7.566123 -40.821640 # 2 +583 291 3 0.184800 25.347626 4.814569 -36.549240 # 3 +584 292 4 -0.780000 26.897411 31.550995 -28.565956 # 4 +585 293 1 0.437400 10.226974 32.011402 9.831078 # 1 +586 293 2 0.157800 8.932925 31.950119 12.193710 # 2 +587 293 3 0.184800 9.602366 29.086399 7.518784 # 3 +588 294 4 -0.780000 7.105658 17.631519 -8.970688 # 4 +589 295 1 0.437400 32.311043 29.628508 33.537666 # 1 +590 295 2 0.157800 32.044987 27.363422 34.947929 # 2 +591 295 3 0.184800 34.249104 29.194906 30.281395 # 3 +592 296 4 -0.780000 4.583523 33.645325 -37.541031 # 4 +593 297 1 0.437400 8.409041 26.617226 -26.870926 # 1 +594 297 2 0.157800 8.285472 27.979477 -24.446400 # 2 +595 297 3 0.184800 5.738524 27.212185 -29.496567 # 3 +596 298 4 -0.780000 1.674709 20.993404 20.065453 # 4 +597 299 1 0.437400 3.572974 8.640812 31.520622 # 1 +598 299 2 0.157800 2.790526 6.145131 32.193176 # 2 +599 299 3 0.184800 2.030679 10.150857 28.356865 # 3 +600 300 4 -0.780000 10.970361 28.035986 12.224174 # 4 +601 301 1 0.437400 11.122551 14.190900 8.593559 # 1 +602 301 2 0.157800 12.877347 14.471805 10.588829 # 2 +603 301 3 0.184800 12.473472 13.587623 5.062195 # 3 +604 302 4 -0.780000 27.476816 3.785727 -8.465839 # 4 +605 303 1 0.437400 31.158007 5.485623 10.367294 # 1 +606 303 2 0.157800 29.491650 6.667786 8.559761 # 2 +607 303 3 0.184800 30.103605 5.401114 14.003395 # 3 +608 304 4 -0.780000 13.616926 33.832977 -24.451878 # 4 +609 305 1 0.437400 30.361187 0.745690 36.663452 # 1 +610 305 2 0.157800 32.150745 -1.290210 36.414154 # 2 +611 305 3 0.184800 31.171886 3.999477 34.838638 # 3 +612 306 4 -0.780000 7.309316 1.709525 22.025558 # 4 +613 307 1 0.437400 24.778294 -2.349430 9.833618 # 1 +614 307 2 0.157800 23.939096 -3.640100 11.975296 # 2 +615 307 3 0.184800 27.307674 0.492703 10.211037 # 3 +616 308 4 -0.780000 20.587835 23.424244 44.766411 # 4 +617 309 1 0.437400 24.279835 10.148758 -22.468136 # 1 +618 309 2 0.157800 22.410559 10.275801 -24.340469 # 2 +619 309 3 0.184800 23.904579 12.209836 -19.265797 # 3 +620 310 4 -0.780000 32.074833 29.455929 -40.636551 # 4 +621 311 1 0.437400 5.052746 14.790273 -31.987110 # 1 +622 311 2 0.157800 4.795902 12.031156 -32.112606 # 2 +623 311 3 0.184800 2.309020 16.662600 -30.143002 # 3 +624 312 4 -0.780000 9.397727 27.105139 -12.510132 # 4 +625 313 1 0.437400 30.562019 -2.201572 15.023643 # 1 +626 313 2 0.157800 32.786652 -3.411898 16.108475 # 2 +627 313 3 0.184800 31.198418 0.980616 13.081154 # 3 +628 314 4 -0.780000 20.779087 3.207268 37.276276 # 4 +629 315 1 0.437400 5.322365 30.800713 5.498833 # 1 +630 315 2 0.157800 6.580791 32.087593 3.423141 # 2 +631 315 3 0.184800 5.138852 27.036852 5.208252 # 3 +632 316 4 -0.780000 23.496773 7.865203 -16.553719 # 4 +633 317 1 0.437400 6.242386 7.881146 -27.361660 # 1 +634 317 2 0.157800 5.472713 8.048492 -29.941685 # 2 +635 317 3 0.184800 4.952637 4.827051 -25.543644 # 3 +636 318 4 -0.780000 28.354460 14.258497 40.081642 # 4 +637 319 1 0.437400 15.646008 20.353516 -36.484505 # 1 +638 319 2 0.157800 17.907492 19.826677 -35.207047 # 2 +639 319 3 0.184800 16.023108 21.933521 -39.913635 # 3 +640 320 4 -0.780000 8.543299 11.971908 -29.425232 # 4 +641 321 1 0.437400 19.857962 6.894666 19.005424 # 1 +642 321 2 0.157800 18.826406 4.444077 18.431351 # 2 +643 321 3 0.184800 20.179293 7.765209 22.698921 # 3 +644 322 4 -0.780000 20.699369 15.122208 29.698181 # 4 +645 323 1 0.437400 14.089711 0.114576 27.446007 # 1 +646 323 2 0.157800 12.010635 -0.682193 28.909508 # 2 +647 323 3 0.184800 14.297545 -1.046819 23.779022 # 3 +648 324 4 -0.780000 11.434424 30.137007 26.879890 # 4 +649 325 1 0.437400 12.656247 21.938393 37.672035 # 1 +650 325 2 0.157800 13.418304 23.098822 35.376862 # 2 +651 325 3 0.184800 12.958172 23.877481 40.964180 # 3 +652 326 4 -0.780000 3.266259 24.279621 32.798073 # 4 +653 327 1 0.437400 27.913366 13.820138 -10.750671 # 1 +654 327 2 0.157800 27.055744 11.908460 -12.455750 # 2 +655 327 3 0.184800 28.835106 12.548906 -7.226780 # 3 +656 328 4 -0.780000 13.811003 11.482059 -20.281563 # 4 +657 329 1 0.437400 17.931812 2.905531 -51.250168 # 1 +658 329 2 0.157800 16.250103 4.587925 -49.905960 # 2 +659 329 3 0.184800 21.674051 3.163734 -50.571606 # 3 +660 330 4 -0.780000 23.474909 27.267414 49.977295 # 4 +661 331 1 0.437400 26.623003 25.390610 -20.258865 # 1 +662 331 2 0.157800 25.216808 27.400198 -21.168667 # 2 +663 331 3 0.184800 28.834002 26.053299 -17.329285 # 3 +664 332 4 -0.780000 1.516745 5.234687 -29.574097 # 4 +665 333 1 0.437400 23.646261 14.606425 40.110718 # 1 +666 333 2 0.157800 21.390921 13.546811 41.157784 # 2 +667 333 3 0.184800 24.910954 13.393376 36.755096 # 3 +668 334 4 -0.780000 21.561535 15.300100 -45.218189 # 4 +669 335 1 0.437400 31.447893 25.515963 1.573685 # 1 +670 335 2 0.157800 31.957773 26.443138 4.072670 # 2 +671 335 3 0.184800 27.912506 24.012676 1.152542 # 3 +672 336 4 -0.780000 19.870613 30.586897 16.104118 # 4 +673 337 1 0.437400 28.647049 17.406288 50.810982 # 1 +674 337 2 0.157800 27.807362 19.083384 49.013458 # 2 +675 337 3 0.184800 26.793741 13.943916 50.897133 # 3 +676 338 4 -0.780000 22.637678 28.112623 40.594421 # 4 +677 339 1 0.437400 17.343441 6.199769 34.520653 # 1 +678 339 2 0.157800 17.724470 6.036919 31.899071 # 2 +679 339 3 0.184800 16.342350 9.580879 36.203857 # 3 +680 340 4 -0.780000 12.463890 18.565239 -14.676517 # 4 +681 341 1 0.437400 21.821205 15.815145 -25.059387 # 1 +682 341 2 0.157800 21.121178 17.641706 -23.129818 # 2 +683 341 3 0.184800 23.741211 16.950968 -28.213390 # 3 +684 342 4 -0.780000 17.315804 32.915199 -40.132153 # 4 +685 343 1 0.437400 32.245449 23.174210 16.008759 # 1 +686 343 2 0.157800 30.872051 23.527174 18.315964 # 2 +687 343 3 0.184800 33.836140 26.414761 14.732697 # 3 +688 344 4 -0.780000 21.184191 10.478905 10.953758 # 4 +689 345 1 0.437400 13.082970 5.519677 12.286911 # 1 +690 345 2 0.157800 11.196251 5.344294 14.197464 # 2 +691 345 3 0.184800 16.208708 3.485499 12.610008 # 3 +692 346 4 -0.780000 19.782787 19.356283 -13.885082 # 4 +693 347 1 0.437400 26.537388 23.655874 8.606209 # 1 +694 347 2 0.157800 26.528053 24.610491 11.118576 # 2 +695 347 3 0.184800 26.408535 26.071785 5.635719 # 3 +696 348 4 -0.780000 29.455784 26.571640 -23.840015 # 4 +697 349 1 0.437400 29.684254 11.032201 7.468765 # 1 +698 349 2 0.157800 30.007305 9.320297 5.454071 # 2 +699 349 3 0.184800 26.032297 11.996283 8.137825 # 3 +700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 +701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 +702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 +703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 +704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 +705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 +706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 +707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 +708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 +709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 +710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 +711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 +712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 +713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 +714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 +715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 +716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 +717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 +718 359 2 0.157800 14.030260 28.300636 -1.335243 # 2 +719 359 3 0.184800 11.636117 27.524305 -6.153854 # 3 +720 360 4 -0.780000 17.817331 29.833662 23.547302 # 4 +721 361 1 0.437400 12.296469 26.881086 -29.940327 # 1 +722 361 2 0.157800 11.303362 28.551424 -28.028904 # 2 +723 361 3 0.184800 9.739203 26.178816 -32.617580 # 3 +724 362 4 -0.780000 18.228579 4.227629 7.904724 # 4 +725 363 1 0.437400 15.318413 20.922279 -18.232384 # 1 +726 363 2 0.157800 15.544426 21.149071 -15.525387 # 2 +727 363 3 0.184800 13.934327 23.916422 -20.043030 # 3 +728 364 4 -0.780000 11.867904 18.599768 -20.614758 # 4 +729 365 1 0.437400 6.712346 2.689403 11.327850 # 1 +730 365 2 0.157800 9.144691 3.640165 10.943497 # 2 +731 365 3 0.184800 3.943439 5.042278 10.109802 # 3 +732 366 4 -0.780000 20.230146 6.342231 45.236160 # 4 +733 367 1 0.437400 24.454382 5.065308 42.761040 # 1 +734 367 2 0.157800 22.836422 4.658476 40.598976 # 2 +735 367 3 0.184800 24.460032 2.472717 45.582443 # 3 +736 368 4 -0.780000 7.352307 21.090611 37.046753 # 4 +737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 +738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 +739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 +740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 +741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 +742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 +743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 +744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 +745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 +746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 +747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 +748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 +749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 +750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 +751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 +752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 +753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 +754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 +755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 +756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 +757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 +758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 +759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 +760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 +761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 +762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 +763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 +764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 +765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 +766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 +767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 +768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 +769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 +770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 +771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 +772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 +773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 +774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 +775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 +776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 +777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 +778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 +779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 +780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 +781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 +782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 +783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 +784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 +785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 +786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 +787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 +788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 +789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 +790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 +791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 +792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 +793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 +794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 +795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 +796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 +797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 +798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 +799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 +800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 +801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 +802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 +803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 +804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 +805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 +806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 +807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 +808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 +809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 +810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 +811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 +812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 +813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 +814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 +815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 +816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 +817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 +818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 +819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 +820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 +821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 +822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 +823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 +824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 +825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 +826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 +827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 +828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 +829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 +830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 +831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 +832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 +833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 +834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 +835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 +836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 +837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 +838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 +839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 +840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 +841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 +842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 +843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 +844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 +845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 +846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 +847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 +848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 +849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 +850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 +851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 +852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 +853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 +854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 +855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 +856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 +857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 +858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 +859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 +860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 +861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 +862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 +863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 +864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 +865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 +866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 +867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 +868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 +869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 +870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 +871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 +872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 +873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 +874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 +875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 +876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 +877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 +878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 +879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 +880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 +881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 +882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 +883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 +884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 +885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 +886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 +887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 +888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 +889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 +890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 +891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 +892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 +893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 +894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 +895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 +896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 +897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 +898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 +899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 +900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 +901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 +902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 +903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 +904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 +905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 +906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 +907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 +908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 +909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 +910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 +911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 +912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 +913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 +914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 +915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 +916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 +917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 +918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 +919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 +920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 +921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 +922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 +923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 +924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 +925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 +926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 +927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 +928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 +929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 +930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 +931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 +932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 +933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 +934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 +935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 +936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 +937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 +938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 +939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 +940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 +941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 +942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 +943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 +944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 +945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 +946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 +947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 +948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 +949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 +950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 +951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 +952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 +953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 +954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 +955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 +956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 +957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 +958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 +959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 +960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 +961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 +962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 +963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 +964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 +965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 +966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 +967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 +968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 +969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 +970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 +971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 +972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 +973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 +974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 +975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 +976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 +977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 +978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 +979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 +980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 +981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 +982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 +983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 +984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 +985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 +986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 +987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 +988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 +989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 +990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 +991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 +992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 +993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 +994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 +995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 +996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 +997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 +998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 +999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 +1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 +1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 +1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 +1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 +1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 +1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 +1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 +1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 +1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 +1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 +1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 +1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 +1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 +1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 +1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 +1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 +1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 +1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 +1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 +1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 +1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 +1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 +1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 +1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 +1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 +1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 +1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 +1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 +1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 +1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 +1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 +1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 +1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 +1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 +1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 +1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 +1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 +1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 +1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 +1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 +1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 +1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 +1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 +1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 +1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 +1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 +1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 +1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 +1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 +1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 +1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 +1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 +1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 +1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 +1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 +1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 +1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 +1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 +1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 +1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 +1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 +1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 +1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 +1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 +1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 +1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 +1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 +1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 +1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 +1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 +1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 +1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 +1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 +1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 +1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 +1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 +1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 +1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 +1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 +1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 +1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 +1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 +1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 +1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 +1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 +1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 +1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 +1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 +1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 +1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 +1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 +1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 +1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 +1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 +1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 +1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 +1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 +1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 +1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 +1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 +1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 +1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 +1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 +1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 +1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 +1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 +1106 553 2 0.157800 10.291461 29.600622 46.789909 # 2 +1107 553 3 0.184800 12.075123 28.673742 41.578049 # 3 +1108 554 4 -0.780000 0.637505 14.505513 18.340965 # 4 +1109 555 1 0.437400 4.367582 3.774507 17.588554 # 1 +1110 555 2 0.157800 4.380848 4.034137 14.873444 # 2 +1111 555 3 0.184800 7.188325 5.781865 19.312347 # 3 +1112 556 4 -0.780000 10.520545 24.263645 45.006493 # 4 +1113 557 1 0.437400 24.115730 26.694664 45.523422 # 1 +1114 557 2 0.157800 24.862064 24.823896 43.664856 # 2 +1115 557 3 0.184800 25.183643 30.297579 44.793236 # 3 +1116 558 4 -0.780000 5.573436 31.222931 46.103798 # 4 +1117 559 1 0.437400 20.639549 23.294085 8.842773 # 1 +1118 559 2 0.157800 20.767664 25.017996 6.821068 # 2 +1119 559 3 0.184800 21.392517 19.722452 7.864029 # 3 +1120 560 4 -0.780000 17.708870 23.649328 -9.835838 # 4 +1121 561 1 0.437400 9.275876 3.983205 29.588242 # 1 +1122 561 2 0.157800 11.953150 4.066648 30.452614 # 2 +1123 561 3 0.184800 8.399338 1.013422 27.378281 # 3 +1124 562 4 -0.780000 12.956451 32.135754 -4.665855 # 4 +1125 563 1 0.437400 4.382445 1.337140 32.461723 # 1 +1126 563 2 0.157800 2.310002 3.066217 32.657562 # 2 +1127 563 3 0.184800 4.258015 -0.964360 29.517357 # 3 +1128 564 4 -0.780000 9.571904 32.981125 39.315552 # 4 +1129 565 1 0.437400 17.286816 7.952336 11.917847 # 1 +1130 565 2 0.157800 19.000093 6.098349 11.298874 # 2 +1131 565 3 0.184800 15.872759 10.209187 9.098236 # 3 +1132 566 4 -0.780000 31.468283 21.566942 50.529099 # 4 +1133 567 1 0.437400 21.877831 16.167683 -34.963013 # 1 +1134 567 2 0.157800 22.725994 14.282068 -36.730995 # 2 +1135 567 3 0.184800 23.139574 19.653641 -35.858376 # 3 +1136 568 4 -0.780000 3.829204 19.757555 46.685753 # 4 +1137 569 1 0.437400 17.449692 5.084303 2.417046 # 1 +1138 569 2 0.157800 18.030203 6.808164 4.402664 # 2 +1139 569 3 0.184800 17.951958 1.368355 3.464859 # 3 +1140 570 4 -0.780000 32.002975 13.674789 25.015182 # 4 +1141 571 1 0.437400 17.773972 24.331718 0.745674 # 1 +1142 571 2 0.157800 18.821371 25.527315 2.941551 # 2 +1143 571 3 0.184800 18.265182 20.526209 0.808434 # 3 +1144 572 4 -0.780000 5.506124 22.765705 -15.401913 # 4 +1145 573 1 0.437400 19.884615 24.554161 15.444794 # 1 +1146 573 2 0.157800 21.840612 25.661951 13.920174 # 2 +1147 573 3 0.184800 20.440559 20.905893 16.559441 # 3 +1148 574 4 -0.780000 27.821487 10.059655 17.313950 # 4 +1149 575 1 0.437400 24.568371 28.233530 15.538879 # 1 +1150 575 2 0.157800 26.641182 26.937136 14.383171 # 2 +1151 575 3 0.184800 25.678537 30.812901 18.097488 # 3 +1152 576 4 -0.780000 2.347098 32.742523 -4.792904 # 4 +1153 577 1 0.437400 14.412148 20.145573 15.482132 # 1 +1154 577 2 0.157800 15.933929 21.386606 17.321426 # 2 +1155 577 3 0.184800 16.326014 18.484552 12.630920 # 3 +1156 578 4 -0.780000 22.968100 21.562546 12.296455 # 4 +1157 579 1 0.437400 9.274402 22.640877 33.051941 # 1 +1158 579 2 0.157800 11.750106 23.248188 32.020981 # 2 +1159 579 3 0.184800 7.681869 19.515312 31.602814 # 3 +1160 580 4 -0.780000 7.417040 1.653525 50.516365 # 4 +1161 581 1 0.437400 13.819110 4.724843 5.774689 # 1 +1162 581 2 0.157800 11.916300 6.189403 4.462082 # 2 +1163 581 3 0.184800 12.623082 2.217991 8.431496 # 3 +1164 582 4 -0.780000 26.443174 15.738771 -35.842838 # 4 +1165 583 1 0.437400 2.953894 16.335781 22.165077 # 1 +1166 583 2 0.157800 4.931509 17.957369 23.041138 # 2 +1167 583 3 0.184800 3.525560 12.530207 22.166115 # 3 +1168 584 4 -0.780000 0.760338 13.924134 10.302444 # 4 +1169 585 1 0.437400 21.855721 23.050661 38.783066 # 1 +1170 585 2 0.157800 20.100801 23.804159 40.642715 # 2 +1171 585 3 0.184800 21.787672 19.347967 37.761681 # 3 +1172 586 4 -0.780000 28.626904 10.029965 32.086235 # 4 +1173 587 1 0.437400 25.421940 20.667801 23.216713 # 1 +1174 587 2 0.157800 23.338072 20.656336 24.993393 # 2 +1175 587 3 0.184800 27.450161 23.825516 22.665550 # 3 +1176 588 4 -0.780000 8.993606 33.546444 32.277977 # 4 +1177 589 1 0.437400 16.432386 26.474190 33.967056 # 1 +1178 589 2 0.157800 14.688155 28.395365 34.666626 # 2 +1179 589 3 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5.325000 54.875008 # 5 +2582 642 5 -0.013116 3.689268 5.325000 54.875008 # 5 +2583 642 5 -0.007310 2.459512 4.615000 54.875008 # 5 +2584 642 5 -0.007200 6.148780 5.325000 54.875008 # 5 +2585 642 5 -0.008420 4.919024 4.615000 54.875008 # 5 +2586 642 5 -0.009997 8.608293 5.325000 54.875008 # 5 +2587 642 5 -0.003376 7.378536 4.615000 54.875008 # 5 +2588 642 5 -0.010800 11.067804 5.325000 54.875008 # 5 +2589 642 5 -0.009351 9.838048 4.615000 54.875008 # 5 +2590 642 5 0.000921 13.527316 5.325000 54.875008 # 5 +2591 642 5 -0.004595 12.297561 4.615000 54.875008 # 5 +2592 642 5 0.012375 15.986829 5.325000 54.875008 # 5 +2593 642 5 0.009310 14.757072 4.615000 54.875008 # 5 +2594 642 5 0.004636 18.446341 5.325000 54.875008 # 5 +2595 642 5 0.011787 17.216585 4.615000 54.875008 # 5 +2596 642 5 -0.002265 20.905853 5.325000 54.875008 # 5 +2597 642 5 0.000745 19.676096 4.615000 54.875008 # 5 +2598 642 5 -0.000930 23.365364 5.325000 54.875008 # 5 +2599 642 5 -0.000124 22.135609 4.615000 54.875008 # 5 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54.875008 # 5 +2728 642 5 -0.005207 20.905853 15.265000 54.875008 # 5 +2729 642 5 0.004020 24.595121 15.975000 54.875008 # 5 +2730 642 5 0.002112 23.365364 15.265000 54.875008 # 5 +2731 642 5 -0.003920 27.054632 15.975000 54.875008 # 5 +2732 642 5 -0.000648 25.824877 15.265000 54.875008 # 5 +2733 642 5 -0.003991 29.514145 15.975000 54.875008 # 5 +2734 642 5 -0.004300 28.284389 15.265000 54.875008 # 5 +2735 642 5 0.001382 31.973658 15.975000 54.875008 # 5 +2736 642 5 0.003103 30.743900 15.265000 54.875008 # 5 +2737 642 5 -0.008097 1.229756 18.105000 54.875008 # 5 +2738 642 5 -0.010178 3.689268 18.105000 54.875008 # 5 +2739 642 5 -0.011329 2.459512 17.395000 54.875008 # 5 +2740 642 5 0.001130 6.148780 18.105000 54.875008 # 5 +2741 642 5 -0.005797 4.919024 17.395000 54.875008 # 5 +2742 642 5 0.010215 8.608293 18.105000 54.875008 # 5 +2743 642 5 0.004869 7.378536 17.395000 54.875008 # 5 +2744 642 5 0.002231 11.067804 18.105000 54.875008 # 5 +2745 642 5 0.004580 9.838048 17.395000 54.875008 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54.875008 # 5 +2764 642 5 -0.002988 1.229756 19.525000 54.875008 # 5 +2765 642 5 -0.006259 4.919024 20.235001 54.875008 # 5 +2766 642 5 -0.008614 3.689268 19.525000 54.875008 # 5 +2767 642 5 0.004421 7.378536 20.235001 54.875008 # 5 +2768 642 5 0.000434 6.148780 19.525000 54.875008 # 5 +2769 642 5 0.006318 9.838048 20.235001 54.875008 # 5 +2770 642 5 0.011002 8.608293 19.525000 54.875008 # 5 +2771 642 5 0.000101 12.297561 20.235001 54.875008 # 5 +2772 642 5 0.003511 11.067804 19.525000 54.875008 # 5 +2773 642 5 0.003527 14.757072 20.235001 54.875008 # 5 +2774 642 5 -0.000046 13.527316 19.525000 54.875008 # 5 +2775 642 5 0.002982 17.216585 20.235001 54.875008 # 5 +2776 642 5 0.002590 15.986829 19.525000 54.875008 # 5 +2777 642 5 -0.002313 19.676096 20.235001 54.875008 # 5 +2778 642 5 -0.001202 18.446341 19.525000 54.875008 # 5 +2779 642 5 0.000049 22.135609 20.235001 54.875008 # 5 +2780 642 5 -0.000990 20.905853 19.525000 54.875008 # 5 +2781 642 5 0.003428 24.595121 20.235001 54.875008 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1 1026 1025 1027 +313 1 1038 1037 1039 +314 1 1178 1177 1179 +315 1 418 417 419 +316 1 542 541 543 +317 1 530 529 531 +318 1 1114 1113 1115 +319 1 1254 1253 1255 +320 1 430 429 431 + diff --git a/examples/electrode/check_hybrid/cgil.settings b/examples/electrode/check_hybrid/cgil.settings new file mode 100644 index 0000000000..16a9148290 --- /dev/null +++ b/examples/electrode/check_hybrid/cgil.settings @@ -0,0 +1,17 @@ +#Roy-Maroncelli BMI-PF6 + carbon +bond_coeff 1 200 2.7076 +bond_coeff 2 200 3.8213 +angle_coeff 1 200 116.035 + +group BMI type 1 2 3 +fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 + +group bot molecule 641 +group top molecule 642 +group ele union bot top +group electrolyte type 1 2 3 4 + +set group bot charge 0 +set group top charge 0 +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on + diff --git a/examples/electrode/check_hybrid/coul.in b/examples/electrode/check_hybrid/coul.in new file mode 100644 index 0000000000..9e9b7306df --- /dev/null +++ b/examples/electrode/check_hybrid/coul.in @@ -0,0 +1,32 @@ +variable tag string coul +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style coul/long 16 +#processors * * 2 + +read_data "cap.data" + +pair_modify mix arithmetic +pair_coeff * * + +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = coul" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_hybrid/hybrid.in b/examples/electrode/check_hybrid/hybrid.in new file mode 100644 index 0000000000..e9d4485717 --- /dev/null +++ b/examples/electrode/check_hybrid/hybrid.in @@ -0,0 +1,37 @@ +variable tag string hybrid +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style hybrid/overlay lj/cut 16 coul/long 16 +#processors * * 2 + +read_data "cap.data" + +pair_modify mix arithmetic +pair_coeff 1 1 lj/cut 0.61185 4.38 +pair_coeff 2 2 lj/cut 0.08604 3.41 +pair_coeff 3 3 lj/cut 0.43738 5.04 +pair_coeff 4 4 lj/cut 1.12572 5.06 +pair_coeff 5 5 lj/cut 0.05497 3.37 +pair_coeff * * coul/long + +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = hybrid" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_hybrid/lj.in b/examples/electrode/check_hybrid/lj.in new file mode 100644 index 0000000000..689dc94738 --- /dev/null +++ b/examples/electrode/check_hybrid/lj.in @@ -0,0 +1,36 @@ +variable tag string lj +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +#include "p3m3dc.settings" +boundary p p f +pair_style lj/cut 16 +#processors * * 2 + +read_data "cap.data" + +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = lj" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_hybrid/p3m3dc.settings b/examples/electrode/check_hybrid/p3m3dc.settings new file mode 100644 index 0000000000..ccd852cf9b --- /dev/null +++ b/examples/electrode/check_hybrid/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-7 +#kspace_modify gewald 0.2311815 +kspace_modify slab 3.0 +#kspace_modify mesh 24 24 210 +#kspace_modify order 5 diff --git a/examples/electrode/check_hybrid/ref.in b/examples/electrode/check_hybrid/ref.in new file mode 100644 index 0000000000..8125a90ef3 --- /dev/null +++ b/examples/electrode/check_hybrid/ref.in @@ -0,0 +1,36 @@ +variable tag string ref +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +#processors * * 2 + +read_data "cap.data" + +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +include "cgil.settings" + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ref" + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/check_intel/.gitignore b/examples/electrode/check_intel/.gitignore new file mode 100644 index 0000000000..69c2c775ff --- /dev/null +++ b/examples/electrode/check_intel/.gitignore @@ -0,0 +1,2 @@ +log* +*csv diff --git a/examples/electrode/check_intel/cap.data b/examples/electrode/check_intel/cap.data new file mode 100644 index 0000000000..2b18fbf4db --- /dev/null +++ b/examples/electrode/check_intel/cap.data @@ -0,0 +1,4766 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 + + 3776 atoms + 640 bonds + 320 angles + 5 atom types + 2 bond types + 1 angle types + +0 32.2 xlo xhi +0 34.4 ylo yhi +-68 68 zlo zhi + + Masses + + 1 67.070000 # 1 + 2 15.040000 # 2 + 3 57.119999 # 3 + 4 144.960007 # 4 + 5 12.001000 # 5 + + Atoms # full + +1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 +2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 +3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 +4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 +5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 +6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 +7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 +8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 +9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 +10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 +11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 +12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 +13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 +14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 +15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 +16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 +17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 +18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 +19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 +20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 +21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 +22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 +23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 +24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 +25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 +26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 +27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 +28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 +29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 +30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 +31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 +32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 +33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 +34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 +35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 +36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 +37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 +38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 +39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 +40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 +41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 +42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 +43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 +44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 +45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 +46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 +47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 +48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 +49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 +50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 +51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 +52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 +53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 +54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 +55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 +56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 +57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 +58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 +59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 +60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 +61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 +62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 +63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 +64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 +65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 +66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 +67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 +68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 +69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 +70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 +71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 +72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 +73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 +74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 +75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 +76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 +77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 +78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 +79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 +80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 +81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 +82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 +83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 +84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 +85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 +86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 +87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 +88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 +89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 +90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 +91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 +92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 +93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 +94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 +95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 +96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 +97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 +98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 +99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 +100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 +101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 +102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 +103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 +104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 +105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 +106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 +107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 +108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 +109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 +110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 +111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 +112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 +113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 +114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 +115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 +116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 +117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 +118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 +119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 +120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 +121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 +122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 +123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 +124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 +125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 +126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 +127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 +128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 +129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 +130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 +131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 +132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 +133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 +134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 +135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 +136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 +137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 +138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 +139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 +140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 +141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 +142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 +143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 +144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 +145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 +146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 +147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 +148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 +149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 +150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 +151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 +152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 +153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 +154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 +155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 +156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 +157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 +158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 +159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 +160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 +161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 +162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 +163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 +164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 +165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 +166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 +167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 +168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 +169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 +170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 +171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 +172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 +173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 +174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 +175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 +176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 +177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 +178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 +179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 +180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 +181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 +182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 +183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 +184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 +185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 +186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 +187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 +188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 +189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 +190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 +191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 +192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 +193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 +194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 +195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 +196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 +197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 +198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 +199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 +200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 +201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 +202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 +203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 +204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 +205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 +206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 +207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 +208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 +209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 +210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 +211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 +212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 +213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 +214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 +215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 +216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 +217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 +218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 +219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 +220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 +221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 +222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 +223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 +224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 +225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 +226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 +227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 +228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 +229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 +230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 +231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 +232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 +233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 +234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 +235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 +236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 +237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 +238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 +239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 +240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 +241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 +242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 +243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 +244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 +245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 +246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 +247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 +248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 +249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 +250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 +251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 +252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 +253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 +254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 +255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 +256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 +257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 +258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 +259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 +260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 +261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 +262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 +263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 +264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 +265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 +266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 +267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 +268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 +269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 +270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 +271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 +272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 +273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 +274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 +275 137 3 0.184800 33.160801 27.941422 -35.313431 # 3 +276 138 4 -0.780000 23.167212 24.583162 -23.523533 # 4 +277 139 1 0.437400 8.121981 7.877439 3.540337 # 1 +278 139 2 0.157800 7.095340 5.532143 4.565445 # 2 +279 139 3 0.184800 9.662801 7.896008 0.065216 # 3 +280 140 4 -0.780000 21.791847 11.237012 -34.582882 # 4 +281 141 1 0.437400 10.718676 2.628481 -34.863255 # 1 +282 141 2 0.157800 12.772816 2.020201 -33.151752 # 2 +283 141 3 0.184800 7.359186 1.175273 -33.865051 # 3 +284 142 4 -0.780000 1.941502 18.629868 -39.086163 # 4 +285 143 1 0.437400 24.617996 27.817202 -26.647705 # 1 +286 143 2 0.157800 24.553877 28.879915 -24.181366 # 2 +287 143 3 0.184800 21.787916 28.576834 -29.064800 # 3 +288 144 4 -0.780000 29.521500 30.470648 37.570892 # 4 +289 145 1 0.437400 8.995939 2.223667 35.953957 # 1 +290 145 2 0.157800 7.325775 0.129979 36.002350 # 2 +291 145 3 0.184800 12.757831 1.710657 35.395111 # 3 +292 146 4 -0.780000 4.631919 1.036715 -50.629311 # 4 +293 147 1 0.437400 24.015253 29.436737 -12.315418 # 1 +294 147 2 0.157800 25.578674 27.491467 -13.367321 # 2 +295 147 3 0.184800 25.730251 32.841221 -11.996544 # 3 +296 148 4 -0.780000 7.114256 21.694674 -44.469032 # 4 +297 149 1 0.437400 26.483709 6.171523 50.900185 # 1 +298 149 2 0.157800 24.987110 5.668388 48.700249 # 2 +299 149 3 0.184800 28.698761 9.306026 50.631279 # 3 +300 150 4 -0.780000 7.240283 13.357092 5.579582 # 4 +301 151 1 0.437400 20.962477 24.346350 -13.184406 # 1 +302 151 2 0.157800 21.575539 22.658361 -11.133602 # 2 +303 151 3 0.184800 19.314547 27.688059 -12.318058 # 3 +304 152 4 -0.780000 24.497496 28.717901 -17.232189 # 4 +305 153 1 0.437400 9.021979 17.468620 15.381905 # 1 +306 153 2 0.157800 8.315566 19.421995 13.571198 # 2 +307 153 3 0.184800 12.333442 15.539637 14.722595 # 3 +308 154 4 -0.780000 7.956770 2.897362 -4.826775 # 4 +309 155 1 0.437400 4.258383 15.703455 -5.132622 # 1 +310 155 2 0.157800 3.652078 17.962782 -6.508709 # 2 +311 155 3 0.184800 1.442554 13.359126 -4.228310 # 3 +312 156 4 -0.780000 2.100326 18.664888 -2.595657 # 4 +313 157 1 0.437400 30.905092 19.781454 -5.789627 # 1 +314 157 2 0.157800 30.458717 17.453808 -4.752068 # 2 +315 157 3 0.184800 31.364489 22.574295 -3.210152 # 3 +316 158 4 -0.780000 2.006850 30.980968 25.497223 # 4 +317 159 1 0.437400 32.793777 26.442825 9.491325 # 1 +318 159 2 0.157800 30.595676 26.622686 8.003845 # 2 +319 159 3 0.184800 34.817577 23.285604 8.888733 # 3 +320 160 4 -0.780000 13.933590 0.408456 -50.710526 # 4 +321 161 1 0.437400 11.863605 8.988724 -28.896362 # 1 +322 161 2 0.157800 12.777975 10.072893 -26.564892 # 2 +323 161 3 0.184800 13.283802 5.564474 -29.745358 # 3 +324 162 4 -0.780000 26.771507 2.904268 -50.527889 # 4 +325 163 1 0.437400 1.724825 28.344038 -24.689953 # 1 +326 163 2 0.157800 0.304135 28.599321 -22.360954 # 2 +327 163 3 0.184800 0.017442 29.797314 -27.786057 # 3 +328 164 4 -0.780000 25.706789 30.634565 -43.926750 # 4 +329 165 1 0.437400 13.264027 22.911348 -25.396812 # 1 +330 165 2 0.157800 15.324677 23.646589 -23.867558 # 2 +331 165 3 0.184800 13.480458 19.558748 -27.026546 # 3 +332 166 4 -0.780000 16.521196 17.282541 18.417618 # 4 +333 167 1 0.437400 24.375769 8.078313 29.679024 # 1 +334 167 2 0.157800 23.932095 7.804412 26.971039 # 2 +335 167 3 0.184800 23.864782 11.556185 31.114868 # 3 +336 168 4 -0.780000 9.958583 23.462677 5.533562 # 4 +337 169 1 0.437400 16.340017 29.711540 13.072876 # 1 +338 169 2 0.157800 17.851725 27.541464 13.913460 # 2 +339 169 3 0.184800 14.117226 31.434532 15.626480 # 3 +340 170 4 -0.780000 11.772585 15.169285 -45.878475 # 4 +341 171 1 0.437400 30.511658 33.108185 2.824242 # 1 +342 171 2 0.157800 31.392250 30.862520 1.842941 # 2 +343 171 3 0.184800 27.702953 32.674976 5.316208 # 3 +344 172 4 -0.780000 31.581903 21.398464 -17.048038 # 4 +345 173 1 0.437400 3.805866 5.573971 51.244934 # 1 +346 173 2 0.157800 2.634036 3.280509 50.358810 # 2 +347 173 3 0.184800 1.545857 8.634463 50.895027 # 3 +348 174 4 -0.780000 3.371896 9.761937 -13.454350 # 4 +349 175 1 0.437400 28.611795 32.010220 -16.693153 # 1 +350 175 2 0.157800 26.314445 33.564407 -16.492203 # 2 +351 175 3 0.184800 28.685373 30.354071 -20.114269 # 3 +352 176 4 -0.780000 11.537973 30.931118 -33.775734 # 4 +353 177 1 0.437400 7.634578 -1.735639 18.501907 # 1 +354 177 2 0.157800 7.647476 0.514298 17.105293 # 2 +355 177 3 0.184800 4.399027 -2.243072 20.537399 # 3 +356 178 4 -0.780000 1.316036 0.277444 40.767570 # 4 +357 179 1 0.437400 33.176403 0.842189 -18.016090 # 1 +358 179 2 0.157800 35.503357 -0.429436 -18.799072 # 2 +359 179 3 0.184800 31.519258 2.674492 -20.858448 # 3 +360 180 4 -0.780000 10.053657 0.199135 -38.412285 # 4 +361 181 1 0.437400 0.983403 1.497694 -27.245548 # 1 +362 181 2 0.157800 1.360255 3.157468 -25.053574 # 2 +363 181 3 0.184800 4.186035 0.494138 -28.910973 # 3 +364 182 4 -0.780000 28.655401 20.196930 -10.325176 # 4 +365 183 1 0.437400 29.157421 22.940300 -49.630318 # 1 +366 183 2 0.157800 27.808958 22.028151 -47.538509 # 2 +367 183 3 0.184800 27.951077 26.483423 -50.600796 # 3 +368 184 4 -0.780000 17.332878 24.348154 19.660278 # 4 +369 185 1 0.437400 15.260926 30.243299 -26.681522 # 1 +370 185 2 0.157800 16.842281 30.201242 -24.530216 # 2 +371 185 3 0.184800 15.898308 33.197254 -29.004173 # 3 +372 186 4 -0.780000 11.314540 14.271144 -25.570007 # 4 +373 187 1 0.437400 9.756154 6.144032 51.220833 # 1 +374 187 2 0.157800 7.511622 7.159997 50.181496 # 2 +375 187 3 0.184800 12.818510 8.352066 50.866089 # 3 +376 188 4 -0.780000 15.656326 11.039828 22.844666 # 4 +377 189 1 0.437400 6.242632 16.480688 -37.146580 # 1 +378 189 2 0.157800 3.564867 15.903360 -36.773003 # 2 +379 189 3 0.184800 7.032450 18.161573 -40.510971 # 3 +380 190 4 -0.780000 6.251844 11.859858 -1.325066 # 4 +381 191 1 0.437400 20.698877 11.136329 -12.502747 # 1 +382 191 2 0.157800 19.435905 8.932034 -13.484085 # 2 +383 191 3 0.184800 21.213057 14.009415 -15.001701 # 3 +384 192 4 -0.780000 11.145644 34.081123 -12.927677 # 4 +385 193 1 0.437400 20.916170 13.193126 -40.926834 # 1 +386 193 2 0.157800 23.469995 13.729362 -39.968880 # 2 +387 193 3 0.184800 18.686501 11.311105 -38.497131 # 3 +388 194 4 -0.780000 10.087067 22.662954 -28.854046 # 4 +389 195 1 0.437400 9.925173 12.940336 -5.070240 # 1 +390 195 2 0.157800 7.834796 14.715244 -4.783302 # 2 +391 195 3 0.184800 12.230753 12.875051 -2.029549 # 3 +392 196 4 -0.780000 21.655748 8.325607 -41.456696 # 4 +393 197 1 0.437400 33.403275 9.943209 -8.184399 # 1 +394 197 2 0.157800 32.926559 11.195249 -10.516758 # 2 +395 197 3 0.184800 30.519520 7.835890 -6.810810 # 3 +396 198 4 -0.780000 30.808546 18.325769 -50.346832 # 4 +397 199 1 0.437400 8.950368 22.020868 -23.909996 # 1 +398 199 2 0.157800 8.879248 19.281042 -24.065758 # 2 +399 199 3 0.184800 7.870787 23.333485 -20.397671 # 3 +400 200 4 -0.780000 20.738062 26.139629 -42.381157 # 4 +401 201 1 0.437400 22.706219 28.022749 1.114693 # 1 +402 201 2 0.157800 20.601471 28.359097 -0.530731 # 2 +403 201 3 0.184800 23.062189 30.625101 3.891533 # 3 +404 202 4 -0.780000 1.121713 24.580456 -30.641087 # 4 +405 203 1 0.437400 27.654678 13.922215 0.863655 # 1 +406 203 2 0.157800 28.907948 13.455167 -1.461441 # 2 +407 203 3 0.184800 25.577692 11.261535 2.512337 # 3 +408 204 4 -0.780000 12.762989 8.494413 -5.302475 # 4 +409 205 1 0.437400 20.055109 12.373294 -50.019638 # 1 +410 205 2 0.157800 21.322502 10.667624 -51.801376 # 2 +411 205 3 0.184800 20.160990 16.037489 -50.882351 # 3 +412 206 4 -0.780000 8.671290 27.996225 -18.735317 # 4 +413 207 1 0.437400 30.529469 12.384202 14.219505 # 1 +414 207 2 0.157800 29.230507 12.517478 11.864388 # 2 +415 207 3 0.184800 33.919666 10.591398 14.069336 # 3 +416 208 4 -0.780000 3.260486 18.374569 4.459312 # 4 +417 209 1 0.437400 25.051966 28.564137 35.470024 # 1 +418 209 2 0.157800 24.339165 26.694304 33.596596 # 2 +419 209 3 0.184800 22.558081 31.216124 36.425499 # 3 +420 210 4 -0.780000 16.965607 24.691195 11.427185 # 4 +421 211 1 0.437400 15.316324 18.672073 -10.890369 # 1 +422 211 2 0.157800 14.532648 16.463957 -12.092884 # 2 +423 211 3 0.184800 12.496564 20.706366 -9.610756 # 3 +424 212 4 -0.780000 15.000766 17.299141 2.561813 # 4 +425 213 1 0.437400 29.142435 26.091339 -28.539650 # 1 +426 213 2 0.157800 29.798119 23.490988 -28.321983 # 2 +427 213 3 0.184800 28.208656 27.171997 -32.088348 # 3 +428 214 4 -0.780000 18.650879 11.736882 -2.618332 # 4 +429 215 1 0.437400 28.318716 27.199030 50.812233 # 1 +430 215 2 0.157800 31.023380 27.341311 50.554649 # 2 +431 215 3 0.184800 26.893112 23.708479 50.599342 # 3 +432 216 4 -0.780000 3.737570 4.908756 27.774269 # 4 +433 217 1 0.437400 16.703112 8.486720 -23.485058 # 1 +434 217 2 0.157800 17.742035 8.827299 -21.171814 # 2 +435 217 3 0.184800 15.919927 4.855494 -24.525616 # 3 +436 218 4 -0.780000 5.351108 5.243233 0.570435 # 4 +437 219 1 0.437400 15.020542 19.391665 6.906914 # 1 +438 219 2 0.157800 15.129250 20.755919 9.250320 # 2 +439 219 3 0.184800 11.544974 18.338284 5.768860 # 3 +440 220 4 -0.780000 16.456217 33.238819 -15.075500 # 4 +441 221 1 0.437400 15.065376 28.290941 7.971199 # 1 +442 221 2 0.157800 13.617172 26.061026 7.961266 # 2 +443 221 3 0.184800 18.759340 28.032066 7.300766 # 3 +444 222 4 -0.780000 20.599014 4.654260 14.737602 # 4 +445 223 1 0.437400 12.683517 3.600190 -21.605633 # 1 +446 223 2 0.157800 14.765049 2.063145 -20.638481 # 2 +447 223 3 0.184800 10.975397 5.791166 -18.913769 # 3 +448 224 4 -0.780000 23.883575 2.840132 -31.544460 # 4 +449 225 1 0.437400 21.759789 20.540594 -20.152813 # 1 +450 225 2 0.157800 24.313984 21.203266 -20.887955 # 2 +451 225 3 0.184800 21.199545 16.962778 -19.041782 # 3 +452 226 4 -0.780000 2.735005 11.722875 -28.024643 # 4 +453 227 1 0.437400 17.117920 17.138981 -44.210777 # 1 +454 227 2 0.157800 16.058237 16.315722 -46.604706 # 2 +455 227 3 0.184800 14.647620 17.143574 -41.341492 # 3 +456 228 4 -0.780000 21.213917 31.398085 -24.731701 # 4 +457 229 1 0.437400 9.383109 10.832394 31.823944 # 1 +458 229 2 0.157800 7.434114 10.614493 33.721619 # 2 +459 229 3 0.184800 10.486766 14.293174 30.757263 # 3 +460 230 4 -0.780000 2.146143 7.666954 36.253822 # 4 +461 231 1 0.437400 16.271721 26.719418 -33.314709 # 1 +462 231 2 0.157800 18.612677 26.860518 -31.795303 # 2 +463 231 3 0.184800 15.898554 29.078508 -36.219780 # 3 +464 232 4 -0.780000 29.354076 29.069651 -12.490330 # 4 +465 233 1 0.437400 8.955527 8.043998 -34.392570 # 1 +466 233 2 0.157800 9.561586 10.249440 -33.039169 # 2 +467 233 3 0.184800 5.300500 7.165803 -34.121284 # 3 +468 234 4 -0.780000 19.184221 31.335737 -32.691807 # 4 +469 235 1 0.437400 22.539534 27.476343 -50.961243 # 1 +470 235 2 0.157800 21.086908 25.336233 -51.791451 # 2 +471 235 3 0.184800 23.992037 27.098150 -47.454826 # 3 +472 236 4 -0.780000 4.454548 19.069441 -23.360397 # 4 +473 237 1 0.437400 11.263318 30.892817 35.007004 # 1 +474 237 2 0.157800 12.401859 30.121227 37.306404 # 2 +475 237 3 0.184800 13.721581 31.716339 32.162857 # 3 +476 238 4 -0.780000 24.920288 19.863306 41.724739 # 4 +477 239 1 0.437400 12.829811 14.011826 -30.103741 # 1 +478 239 2 0.157800 14.050036 16.039164 -28.659210 # 2 +479 239 3 0.184800 10.857722 14.984815 -33.271492 # 3 +480 240 4 -0.780000 20.521629 32.818684 -50.612644 # 4 +481 241 1 0.437400 10.271194 19.888863 -47.397682 # 1 +482 241 2 0.157800 12.972912 19.617865 -46.940178 # 2 +483 241 3 0.184800 9.638357 21.339119 -50.802990 # 3 +484 242 4 -0.780000 24.933554 23.790396 -29.536301 # 4 +485 243 1 0.437400 4.821205 29.254646 -40.823181 # 1 +486 243 2 0.157800 3.855613 29.677193 -38.310966 # 2 +487 243 3 0.184800 4.454057 25.949631 -42.678989 # 3 +488 244 4 -0.780000 25.504114 11.901259 -27.020641 # 4 +489 245 1 0.437400 12.704889 31.834558 -41.050766 # 1 +490 245 2 0.157800 12.253845 30.890833 -38.539948 # 2 +491 245 3 0.184800 9.707267 32.382278 -43.424507 # 3 +492 246 4 -0.780000 10.387763 21.940886 16.127945 # 4 +493 247 1 0.437400 26.386671 20.734053 15.056686 # 1 +494 247 2 0.157800 26.662924 23.225487 14.181725 # 2 +495 247 3 0.184800 28.516232 19.522726 17.887787 # 3 +496 248 4 -0.780000 0.577562 33.056431 -23.189194 # 4 +497 249 1 0.437400 25.138563 12.083449 -45.644688 # 1 +498 249 2 0.157800 23.381924 9.980264 -45.358963 # 2 +499 249 3 0.184800 28.363058 11.146909 -47.378471 # 3 +500 250 4 -0.780000 32.068077 5.829730 23.753174 # 4 +501 251 1 0.437400 8.922976 23.014624 -39.611496 # 1 +502 251 2 0.157800 6.357481 22.900785 -40.667755 # 2 +503 251 3 0.184800 11.775533 23.114141 -42.198105 # 3 +504 252 4 -0.780000 0.593776 13.676888 -34.675938 # 4 +505 253 1 0.437400 12.750584 2.951805 -4.034687 # 1 +506 253 2 0.157800 12.631189 1.205012 -2.085014 # 2 +507 253 3 0.184800 11.998966 1.720450 -7.599545 # 3 +508 254 4 -0.780000 12.939992 3.693869 1.039101 # 4 +509 255 1 0.437400 15.157009 32.687672 -10.745144 # 1 +510 255 2 0.157800 17.727787 33.423618 -10.383747 # 2 +511 255 3 0.184800 14.733234 29.334858 -12.470856 # 3 +512 256 4 -0.780000 17.599672 30.004288 2.593781 # 4 +513 257 1 0.437400 26.788582 22.488459 -25.094284 # 1 +514 257 2 0.157800 24.547367 20.932320 -25.073849 # 2 +515 257 3 0.184800 29.828337 21.205038 -23.075207 # 3 +516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 +517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 +518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 +519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 +520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 +521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 +522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 +523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 +524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 +525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 +526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 +527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 +528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 +529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 +530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 +531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 +532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 +533 267 1 0.437400 20.442034 0.052638 -29.040234 # 1 +534 267 2 0.157800 23.041185 -0.661311 -28.643692 # 2 +535 267 3 0.184800 19.593746 3.419591 -27.543926 # 3 +536 268 4 -0.780000 29.686710 4.718233 -25.865005 # 4 +537 269 1 0.437400 26.263224 4.648863 -12.886269 # 1 +538 269 2 0.157800 28.821350 4.946483 -12.253166 # 2 +539 269 3 0.184800 23.566542 7.024539 -11.311459 # 3 +540 270 4 -0.780000 31.970795 34.324547 32.093689 # 4 +541 271 1 0.437400 27.845316 27.037426 40.528351 # 1 +542 271 2 0.157800 30.538435 27.365915 40.456337 # 2 +543 271 3 0.184800 26.702845 23.832569 38.948425 # 3 +544 272 4 -0.780000 25.707281 16.662140 20.592674 # 4 +545 273 1 0.437400 23.701782 6.706645 -28.120251 # 1 +546 273 2 0.157800 21.648500 8.074720 -27.025909 # 2 +547 273 3 0.184800 25.056633 7.963605 -31.439156 # 3 +548 274 4 -0.780000 16.780989 2.705790 -8.885860 # 4 +549 275 1 0.437400 8.142739 30.359631 22.900726 # 1 +550 275 2 0.157800 9.911538 32.322044 22.847740 # 2 +551 275 3 0.184800 9.674224 26.892914 23.489967 # 3 +552 276 4 -0.780000 12.201396 27.128315 -23.972916 # 4 +553 277 1 0.437400 6.711118 13.730494 -46.761917 # 1 +554 277 2 0.157800 6.792433 11.180552 -45.857574 # 2 +555 277 3 0.184800 4.321274 16.104530 -44.984756 # 3 +556 278 4 -0.780000 19.736601 17.665884 -39.219131 # 4 +557 279 1 0.437400 33.519966 29.192282 -45.711517 # 1 +558 279 2 0.157800 33.878147 31.829309 -46.493027 # 2 +559 279 3 0.184800 30.052139 27.841494 -45.902847 # 3 +560 280 4 -0.780000 3.431470 10.026488 42.055099 # 4 +561 281 1 0.437400 27.016069 15.340961 26.044907 # 1 +562 281 2 0.157800 27.876024 14.150416 23.713875 # 2 +563 281 3 0.184800 28.879204 14.456040 29.237869 # 3 +564 282 4 -0.780000 15.676717 17.343874 -32.406670 # 4 +565 283 1 0.437400 28.935093 17.030210 -40.220257 # 1 +566 283 2 0.157800 29.803892 16.921228 -37.673851 # 2 +567 283 3 0.184800 25.026907 17.262907 -40.715919 # 3 +568 284 4 -0.780000 4.851054 25.060398 -24.103069 # 4 +569 285 1 0.437400 27.644976 4.993970 -18.779858 # 1 +570 285 2 0.157800 25.766855 4.241441 -17.131783 # 2 +571 285 3 0.184800 26.465162 6.195324 -22.160629 # 3 +572 286 4 -0.780000 12.452099 10.561470 12.984756 # 4 +573 287 1 0.437400 27.607880 15.962888 -31.481411 # 1 +574 287 2 0.157800 30.196959 15.120354 -30.967995 # 2 +575 287 3 0.184800 27.217516 19.642847 -32.587749 # 3 +576 288 4 -0.780000 18.856625 14.128879 44.932487 # 4 +577 289 1 0.437400 25.187696 26.957870 -2.371590 # 1 +578 289 2 0.157800 26.332378 29.304152 -3.093430 # 2 +579 289 3 0.184800 26.194069 23.777388 -4.229111 # 3 +580 290 4 -0.780000 27.635885 4.098389 39.188423 # 4 +581 291 1 0.437400 25.603609 5.401032 -40.297394 # 1 +582 291 2 0.157800 27.171944 7.566123 -40.821640 # 2 +583 291 3 0.184800 25.347626 4.814569 -36.549240 # 3 +584 292 4 -0.780000 26.897411 31.550995 -28.565956 # 4 +585 293 1 0.437400 10.226974 32.011402 9.831078 # 1 +586 293 2 0.157800 8.932925 31.950119 12.193710 # 2 +587 293 3 0.184800 9.602366 29.086399 7.518784 # 3 +588 294 4 -0.780000 7.105658 17.631519 -8.970688 # 4 +589 295 1 0.437400 32.311043 29.628508 33.537666 # 1 +590 295 2 0.157800 32.044987 27.363422 34.947929 # 2 +591 295 3 0.184800 34.249104 29.194906 30.281395 # 3 +592 296 4 -0.780000 4.583523 33.645325 -37.541031 # 4 +593 297 1 0.437400 8.409041 26.617226 -26.870926 # 1 +594 297 2 0.157800 8.285472 27.979477 -24.446400 # 2 +595 297 3 0.184800 5.738524 27.212185 -29.496567 # 3 +596 298 4 -0.780000 1.674709 20.993404 20.065453 # 4 +597 299 1 0.437400 3.572974 8.640812 31.520622 # 1 +598 299 2 0.157800 2.790526 6.145131 32.193176 # 2 +599 299 3 0.184800 2.030679 10.150857 28.356865 # 3 +600 300 4 -0.780000 10.970361 28.035986 12.224174 # 4 +601 301 1 0.437400 11.122551 14.190900 8.593559 # 1 +602 301 2 0.157800 12.877347 14.471805 10.588829 # 2 +603 301 3 0.184800 12.473472 13.587623 5.062195 # 3 +604 302 4 -0.780000 27.476816 3.785727 -8.465839 # 4 +605 303 1 0.437400 31.158007 5.485623 10.367294 # 1 +606 303 2 0.157800 29.491650 6.667786 8.559761 # 2 +607 303 3 0.184800 30.103605 5.401114 14.003395 # 3 +608 304 4 -0.780000 13.616926 33.832977 -24.451878 # 4 +609 305 1 0.437400 30.361187 0.745690 36.663452 # 1 +610 305 2 0.157800 32.150745 -1.290210 36.414154 # 2 +611 305 3 0.184800 31.171886 3.999477 34.838638 # 3 +612 306 4 -0.780000 7.309316 1.709525 22.025558 # 4 +613 307 1 0.437400 24.778294 -2.349430 9.833618 # 1 +614 307 2 0.157800 23.939096 -3.640100 11.975296 # 2 +615 307 3 0.184800 27.307674 0.492703 10.211037 # 3 +616 308 4 -0.780000 20.587835 23.424244 44.766411 # 4 +617 309 1 0.437400 24.279835 10.148758 -22.468136 # 1 +618 309 2 0.157800 22.410559 10.275801 -24.340469 # 2 +619 309 3 0.184800 23.904579 12.209836 -19.265797 # 3 +620 310 4 -0.780000 32.074833 29.455929 -40.636551 # 4 +621 311 1 0.437400 5.052746 14.790273 -31.987110 # 1 +622 311 2 0.157800 4.795902 12.031156 -32.112606 # 2 +623 311 3 0.184800 2.309020 16.662600 -30.143002 # 3 +624 312 4 -0.780000 9.397727 27.105139 -12.510132 # 4 +625 313 1 0.437400 30.562019 -2.201572 15.023643 # 1 +626 313 2 0.157800 32.786652 -3.411898 16.108475 # 2 +627 313 3 0.184800 31.198418 0.980616 13.081154 # 3 +628 314 4 -0.780000 20.779087 3.207268 37.276276 # 4 +629 315 1 0.437400 5.322365 30.800713 5.498833 # 1 +630 315 2 0.157800 6.580791 32.087593 3.423141 # 2 +631 315 3 0.184800 5.138852 27.036852 5.208252 # 3 +632 316 4 -0.780000 23.496773 7.865203 -16.553719 # 4 +633 317 1 0.437400 6.242386 7.881146 -27.361660 # 1 +634 317 2 0.157800 5.472713 8.048492 -29.941685 # 2 +635 317 3 0.184800 4.952637 4.827051 -25.543644 # 3 +636 318 4 -0.780000 28.354460 14.258497 40.081642 # 4 +637 319 1 0.437400 15.646008 20.353516 -36.484505 # 1 +638 319 2 0.157800 17.907492 19.826677 -35.207047 # 2 +639 319 3 0.184800 16.023108 21.933521 -39.913635 # 3 +640 320 4 -0.780000 8.543299 11.971908 -29.425232 # 4 +641 321 1 0.437400 19.857962 6.894666 19.005424 # 1 +642 321 2 0.157800 18.826406 4.444077 18.431351 # 2 +643 321 3 0.184800 20.179293 7.765209 22.698921 # 3 +644 322 4 -0.780000 20.699369 15.122208 29.698181 # 4 +645 323 1 0.437400 14.089711 0.114576 27.446007 # 1 +646 323 2 0.157800 12.010635 -0.682193 28.909508 # 2 +647 323 3 0.184800 14.297545 -1.046819 23.779022 # 3 +648 324 4 -0.780000 11.434424 30.137007 26.879890 # 4 +649 325 1 0.437400 12.656247 21.938393 37.672035 # 1 +650 325 2 0.157800 13.418304 23.098822 35.376862 # 2 +651 325 3 0.184800 12.958172 23.877481 40.964180 # 3 +652 326 4 -0.780000 3.266259 24.279621 32.798073 # 4 +653 327 1 0.437400 27.913366 13.820138 -10.750671 # 1 +654 327 2 0.157800 27.055744 11.908460 -12.455750 # 2 +655 327 3 0.184800 28.835106 12.548906 -7.226780 # 3 +656 328 4 -0.780000 13.811003 11.482059 -20.281563 # 4 +657 329 1 0.437400 17.931812 2.905531 -51.250168 # 1 +658 329 2 0.157800 16.250103 4.587925 -49.905960 # 2 +659 329 3 0.184800 21.674051 3.163734 -50.571606 # 3 +660 330 4 -0.780000 23.474909 27.267414 49.977295 # 4 +661 331 1 0.437400 26.623003 25.390610 -20.258865 # 1 +662 331 2 0.157800 25.216808 27.400198 -21.168667 # 2 +663 331 3 0.184800 28.834002 26.053299 -17.329285 # 3 +664 332 4 -0.780000 1.516745 5.234687 -29.574097 # 4 +665 333 1 0.437400 23.646261 14.606425 40.110718 # 1 +666 333 2 0.157800 21.390921 13.546811 41.157784 # 2 +667 333 3 0.184800 24.910954 13.393376 36.755096 # 3 +668 334 4 -0.780000 21.561535 15.300100 -45.218189 # 4 +669 335 1 0.437400 31.447893 25.515963 1.573685 # 1 +670 335 2 0.157800 31.957773 26.443138 4.072670 # 2 +671 335 3 0.184800 27.912506 24.012676 1.152542 # 3 +672 336 4 -0.780000 19.870613 30.586897 16.104118 # 4 +673 337 1 0.437400 28.647049 17.406288 50.810982 # 1 +674 337 2 0.157800 27.807362 19.083384 49.013458 # 2 +675 337 3 0.184800 26.793741 13.943916 50.897133 # 3 +676 338 4 -0.780000 22.637678 28.112623 40.594421 # 4 +677 339 1 0.437400 17.343441 6.199769 34.520653 # 1 +678 339 2 0.157800 17.724470 6.036919 31.899071 # 2 +679 339 3 0.184800 16.342350 9.580879 36.203857 # 3 +680 340 4 -0.780000 12.463890 18.565239 -14.676517 # 4 +681 341 1 0.437400 21.821205 15.815145 -25.059387 # 1 +682 341 2 0.157800 21.121178 17.641706 -23.129818 # 2 +683 341 3 0.184800 23.741211 16.950968 -28.213390 # 3 +684 342 4 -0.780000 17.315804 32.915199 -40.132153 # 4 +685 343 1 0.437400 32.245449 23.174210 16.008759 # 1 +686 343 2 0.157800 30.872051 23.527174 18.315964 # 2 +687 343 3 0.184800 33.836140 26.414761 14.732697 # 3 +688 344 4 -0.780000 21.184191 10.478905 10.953758 # 4 +689 345 1 0.437400 13.082970 5.519677 12.286911 # 1 +690 345 2 0.157800 11.196251 5.344294 14.197464 # 2 +691 345 3 0.184800 16.208708 3.485499 12.610008 # 3 +692 346 4 -0.780000 19.782787 19.356283 -13.885082 # 4 +693 347 1 0.437400 26.537388 23.655874 8.606209 # 1 +694 347 2 0.157800 26.528053 24.610491 11.118576 # 2 +695 347 3 0.184800 26.408535 26.071785 5.635719 # 3 +696 348 4 -0.780000 29.455784 26.571640 -23.840015 # 4 +697 349 1 0.437400 29.684254 11.032201 7.468765 # 1 +698 349 2 0.157800 30.007305 9.320297 5.454071 # 2 +699 349 3 0.184800 26.032297 11.996283 8.137825 # 3 +700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 +701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 +702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 +703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 +704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 +705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 +706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 +707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 +708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 +709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 +710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 +711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 +712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 +713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 +714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 +715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 +716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 +717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 +718 359 2 0.157800 14.030260 28.300636 -1.335243 # 2 +719 359 3 0.184800 11.636117 27.524305 -6.153854 # 3 +720 360 4 -0.780000 17.817331 29.833662 23.547302 # 4 +721 361 1 0.437400 12.296469 26.881086 -29.940327 # 1 +722 361 2 0.157800 11.303362 28.551424 -28.028904 # 2 +723 361 3 0.184800 9.739203 26.178816 -32.617580 # 3 +724 362 4 -0.780000 18.228579 4.227629 7.904724 # 4 +725 363 1 0.437400 15.318413 20.922279 -18.232384 # 1 +726 363 2 0.157800 15.544426 21.149071 -15.525387 # 2 +727 363 3 0.184800 13.934327 23.916422 -20.043030 # 3 +728 364 4 -0.780000 11.867904 18.599768 -20.614758 # 4 +729 365 1 0.437400 6.712346 2.689403 11.327850 # 1 +730 365 2 0.157800 9.144691 3.640165 10.943497 # 2 +731 365 3 0.184800 3.943439 5.042278 10.109802 # 3 +732 366 4 -0.780000 20.230146 6.342231 45.236160 # 4 +733 367 1 0.437400 24.454382 5.065308 42.761040 # 1 +734 367 2 0.157800 22.836422 4.658476 40.598976 # 2 +735 367 3 0.184800 24.460032 2.472717 45.582443 # 3 +736 368 4 -0.780000 7.352307 21.090611 37.046753 # 4 +737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 +738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 +739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 +740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 +741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 +742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 +743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 +744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 +745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 +746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 +747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 +748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 +749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 +750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 +751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 +752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 +753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 +754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 +755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 +756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 +757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 +758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 +759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 +760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 +761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 +762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 +763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 +764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 +765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 +766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 +767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 +768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 +769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 +770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 +771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 +772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 +773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 +774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 +775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 +776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 +777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 +778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 +779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 +780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 +781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 +782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 +783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 +784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 +785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 +786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 +787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 +788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 +789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 +790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 +791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 +792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 +793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 +794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 +795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 +796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 +797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 +798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 +799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 +800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 +801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 +802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 +803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 +804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 +805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 +806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 +807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 +808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 +809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 +810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 +811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 +812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 +813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 +814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 +815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 +816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 +817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 +818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 +819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 +820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 +821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 +822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 +823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 +824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 +825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 +826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 +827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 +828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 +829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 +830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 +831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 +832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 +833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 +834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 +835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 +836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 +837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 +838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 +839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 +840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 +841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 +842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 +843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 +844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 +845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 +846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 +847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 +848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 +849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 +850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 +851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 +852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 +853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 +854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 +855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 +856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 +857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 +858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 +859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 +860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 +861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 +862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 +863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 +864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 +865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 +866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 +867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 +868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 +869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 +870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 +871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 +872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 +873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 +874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 +875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 +876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 +877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 +878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 +879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 +880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 +881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 +882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 +883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 +884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 +885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 +886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 +887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 +888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 +889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 +890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 +891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 +892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 +893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 +894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 +895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 +896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 +897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 +898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 +899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 +900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 +901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 +902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 +903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 +904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 +905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 +906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 +907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 +908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 +909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 +910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 +911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 +912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 +913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 +914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 +915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 +916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 +917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 +918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 +919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 +920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 +921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 +922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 +923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 +924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 +925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 +926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 +927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 +928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 +929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 +930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 +931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 +932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 +933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 +934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 +935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 +936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 +937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 +938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 +939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 +940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 +941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 +942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 +943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 +944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 +945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 +946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 +947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 +948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 +949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 +950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 +951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 +952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 +953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 +954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 +955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 +956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 +957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 +958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 +959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 +960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 +961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 +962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 +963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 +964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 +965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 +966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 +967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 +968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 +969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 +970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 +971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 +972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 +973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 +974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 +975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 +976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 +977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 +978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 +979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 +980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 +981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 +982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 +983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 +984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 +985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 +986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 +987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 +988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 +989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 +990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 +991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 +992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 +993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 +994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 +995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 +996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 +997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 +998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 +999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 +1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 +1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 +1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 +1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 +1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 +1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 +1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 +1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 +1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 +1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 +1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 +1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 +1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 +1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 +1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 +1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 +1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 +1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 +1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 +1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 +1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 +1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 +1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 +1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 +1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 +1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 +1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 +1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 +1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 +1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 +1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 +1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 +1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 +1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 +1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 +1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 +1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 +1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 +1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 +1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 +1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 +1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 +1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 +1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 +1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 +1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 +1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 +1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 +1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 +1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 +1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 +1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 +1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 +1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 +1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 +1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 +1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 +1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 +1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 +1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 +1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 +1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 +1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 +1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 +1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 +1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 +1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 +1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 +1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 +1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 +1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 +1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 +1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 +1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 +1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 +1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 +1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 +1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 +1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 +1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 +1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 +1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 +1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 +1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 +1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 +1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 +1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 +1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 +1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 +1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 +1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 +1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 +1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 +1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 +1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 +1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 +1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 +1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 +1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 +1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 +1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 +1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 +1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 +1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 +1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 +1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 +1106 553 2 0.157800 10.291461 29.600622 46.789909 # 2 +1107 553 3 0.184800 12.075123 28.673742 41.578049 # 3 +1108 554 4 -0.780000 0.637505 14.505513 18.340965 # 4 +1109 555 1 0.437400 4.367582 3.774507 17.588554 # 1 +1110 555 2 0.157800 4.380848 4.034137 14.873444 # 2 +1111 555 3 0.184800 7.188325 5.781865 19.312347 # 3 +1112 556 4 -0.780000 10.520545 24.263645 45.006493 # 4 +1113 557 1 0.437400 24.115730 26.694664 45.523422 # 1 +1114 557 2 0.157800 24.862064 24.823896 43.664856 # 2 +1115 557 3 0.184800 25.183643 30.297579 44.793236 # 3 +1116 558 4 -0.780000 5.573436 31.222931 46.103798 # 4 +1117 559 1 0.437400 20.639549 23.294085 8.842773 # 1 +1118 559 2 0.157800 20.767664 25.017996 6.821068 # 2 +1119 559 3 0.184800 21.392517 19.722452 7.864029 # 3 +1120 560 4 -0.780000 17.708870 23.649328 -9.835838 # 4 +1121 561 1 0.437400 9.275876 3.983205 29.588242 # 1 +1122 561 2 0.157800 11.953150 4.066648 30.452614 # 2 +1123 561 3 0.184800 8.399338 1.013422 27.378281 # 3 +1124 562 4 -0.780000 12.956451 32.135754 -4.665855 # 4 +1125 563 1 0.437400 4.382445 1.337140 32.461723 # 1 +1126 563 2 0.157800 2.310002 3.066217 32.657562 # 2 +1127 563 3 0.184800 4.258015 -0.964360 29.517357 # 3 +1128 564 4 -0.780000 9.571904 32.981125 39.315552 # 4 +1129 565 1 0.437400 17.286816 7.952336 11.917847 # 1 +1130 565 2 0.157800 19.000093 6.098349 11.298874 # 2 +1131 565 3 0.184800 15.872759 10.209187 9.098236 # 3 +1132 566 4 -0.780000 31.468283 21.566942 50.529099 # 4 +1133 567 1 0.437400 21.877831 16.167683 -34.963013 # 1 +1134 567 2 0.157800 22.725994 14.282068 -36.730995 # 2 +1135 567 3 0.184800 23.139574 19.653641 -35.858376 # 3 +1136 568 4 -0.780000 3.829204 19.757555 46.685753 # 4 +1137 569 1 0.437400 17.449692 5.084303 2.417046 # 1 +1138 569 2 0.157800 18.030203 6.808164 4.402664 # 2 +1139 569 3 0.184800 17.951958 1.368355 3.464859 # 3 +1140 570 4 -0.780000 32.002975 13.674789 25.015182 # 4 +1141 571 1 0.437400 17.773972 24.331718 0.745674 # 1 +1142 571 2 0.157800 18.821371 25.527315 2.941551 # 2 +1143 571 3 0.184800 18.265182 20.526209 0.808434 # 3 +1144 572 4 -0.780000 5.506124 22.765705 -15.401913 # 4 +1145 573 1 0.437400 19.884615 24.554161 15.444794 # 1 +1146 573 2 0.157800 21.840612 25.661951 13.920174 # 2 +1147 573 3 0.184800 20.440559 20.905893 16.559441 # 3 +1148 574 4 -0.780000 27.821487 10.059655 17.313950 # 4 +1149 575 1 0.437400 24.568371 28.233530 15.538879 # 1 +1150 575 2 0.157800 26.641182 26.937136 14.383171 # 2 +1151 575 3 0.184800 25.678537 30.812901 18.097488 # 3 +1152 576 4 -0.780000 2.347098 32.742523 -4.792904 # 4 +1153 577 1 0.437400 14.412148 20.145573 15.482132 # 1 +1154 577 2 0.157800 15.933929 21.386606 17.321426 # 2 +1155 577 3 0.184800 16.326014 18.484552 12.630920 # 3 +1156 578 4 -0.780000 22.968100 21.562546 12.296455 # 4 +1157 579 1 0.437400 9.274402 22.640877 33.051941 # 1 +1158 579 2 0.157800 11.750106 23.248188 32.020981 # 2 +1159 579 3 0.184800 7.681869 19.515312 31.602814 # 3 +1160 580 4 -0.780000 7.417040 1.653525 50.516365 # 4 +1161 581 1 0.437400 13.819110 4.724843 5.774689 # 1 +1162 581 2 0.157800 11.916300 6.189403 4.462082 # 2 +1163 581 3 0.184800 12.623082 2.217991 8.431496 # 3 +1164 582 4 -0.780000 26.443174 15.738771 -35.842838 # 4 +1165 583 1 0.437400 2.953894 16.335781 22.165077 # 1 +1166 583 2 0.157800 4.931509 17.957369 23.041138 # 2 +1167 583 3 0.184800 3.525560 12.530207 22.166115 # 3 +1168 584 4 -0.780000 0.760338 13.924134 10.302444 # 4 +1169 585 1 0.437400 21.855721 23.050661 38.783066 # 1 +1170 585 2 0.157800 20.100801 23.804159 40.642715 # 2 +1171 585 3 0.184800 21.787672 19.347967 37.761681 # 3 +1172 586 4 -0.780000 28.626904 10.029965 32.086235 # 4 +1173 587 1 0.437400 25.421940 20.667801 23.216713 # 1 +1174 587 2 0.157800 23.338072 20.656336 24.993393 # 2 +1175 587 3 0.184800 27.450161 23.825516 22.665550 # 3 +1176 588 4 -0.780000 8.993606 33.546444 32.277977 # 4 +1177 589 1 0.437400 16.432386 26.474190 33.967056 # 1 +1178 589 2 0.157800 14.688155 28.395365 34.666626 # 2 +1179 589 3 0.184800 20.052282 27.456528 34.493393 # 3 +1180 590 4 -0.780000 12.772816 22.449680 23.279305 # 4 +1181 591 1 0.437400 13.254936 6.704119 20.994781 # 1 +1182 591 2 0.157800 12.473963 8.570458 19.164085 # 2 +1183 591 3 0.184800 12.678480 3.095809 19.875381 # 3 +1184 592 4 -0.780000 17.380905 22.143629 37.703720 # 4 +1185 593 1 0.437400 6.066734 14.886970 -26.862843 # 1 +1186 593 2 0.157800 7.177024 12.653477 -25.981136 # 2 +1187 593 3 0.184800 8.257342 17.287741 -28.750072 # 3 +1188 594 4 -0.780000 13.793806 8.493740 31.954323 # 4 +1189 595 1 0.437400 7.473544 0.873470 44.124374 # 1 +1190 595 2 0.157800 4.836805 1.276645 43.550728 # 2 +1191 595 3 0.184800 9.046424 3.723165 46.140900 # 3 +1192 596 4 -0.780000 21.945143 15.689299 2.634483 # 4 +1193 597 1 0.437400 24.939327 24.922955 29.375969 # 1 +1194 597 2 0.157800 26.679628 22.990133 30.412918 # 2 +1195 597 3 0.184800 21.119581 24.394739 29.692947 # 3 +1196 598 4 -0.780000 15.264611 5.712545 38.976227 # 4 +1197 599 1 0.437400 32.880989 19.820707 -12.311657 # 1 +1198 599 2 0.157800 34.201569 19.279827 -9.947239 # 2 +1199 599 3 0.184800 30.710155 16.935778 -13.422256 # 3 +1200 600 4 -0.780000 4.793936 28.500574 10.773018 # 4 +1201 601 1 0.437400 24.925816 6.083832 34.838799 # 1 +1202 601 2 0.157800 24.122118 6.919181 37.253563 # 2 +1203 601 3 0.184800 25.244200 2.222223 34.616379 # 3 +1204 602 4 -0.780000 23.794275 22.722826 34.187576 # 4 +1205 603 1 0.437400 10.682071 13.282015 23.630035 # 1 +1206 603 2 0.157800 8.000867 13.304651 23.782829 # 2 +1207 603 3 0.184800 12.356289 14.589628 20.468956 # 3 +1208 604 4 -0.780000 28.086929 32.489357 24.426544 # 4 +1209 605 1 0.437400 23.472452 8.795871 14.805840 # 1 +1210 605 2 0.157800 24.879139 10.994785 14.007477 # 2 +1211 605 3 0.184800 25.453506 5.670077 16.038284 # 3 +1212 606 4 -0.780000 29.765446 16.667439 45.915024 # 4 +1213 607 1 0.437400 35.734898 2.753047 -3.429695 # 1 +1214 607 2 0.157800 36.761044 1.506437 -1.248947 # 2 +1215 607 3 0.184800 31.944262 2.975999 -3.814682 # 3 +1216 608 4 -0.780000 17.415298 31.454365 36.338524 # 4 +1217 609 1 0.437400 20.038157 0.996330 50.027870 # 1 +1218 609 2 0.157800 20.851437 2.475489 47.927238 # 2 +1219 609 3 0.184800 21.320782 -2.520155 50.195518 # 3 +1220 610 4 -0.780000 23.857656 9.489218 40.798180 # 4 +1221 611 1 0.437400 8.359663 17.904665 45.870651 # 1 +1222 611 2 0.157800 10.501261 19.542984 45.650795 # 2 +1223 611 3 0.184800 6.523183 16.894901 42.597260 # 3 +1224 612 4 -0.780000 31.189451 1.713987 6.236237 # 4 +1225 613 1 0.437400 35.137188 15.496824 14.272255 # 1 +1226 613 2 0.157800 37.259624 16.454771 15.732811 # 2 +1227 613 3 0.184800 31.994623 17.595089 14.145615 # 3 +1228 614 4 -0.780000 16.107370 4.343009 50.783463 # 4 +1229 615 1 0.437400 14.421361 15.994743 37.008804 # 1 +1230 615 2 0.157800 16.508543 17.601961 36.512680 # 2 +1231 615 3 0.184800 14.396180 13.995718 40.184731 # 3 +1232 616 4 -0.780000 10.953778 11.834711 36.358612 # 4 +1233 617 1 0.437400 9.612439 16.178705 36.688896 # 1 +1234 617 2 0.157800 9.594505 18.296408 35.070541 # 2 +1235 617 3 0.184800 6.293485 14.804396 38.094856 # 3 +1236 618 4 -0.780000 30.833359 4.587286 50.638016 # 4 +1237 619 1 0.437400 18.449064 11.966363 32.315002 # 1 +1238 619 2 0.157800 20.475075 12.855974 33.844231 # 2 +1239 619 3 0.184800 15.146814 13.623152 33.039680 # 3 +1240 620 4 -0.780000 32.195332 13.387782 50.541893 # 4 +1241 621 1 0.437400 15.963164 12.157690 17.470650 # 1 +1242 621 2 0.157800 17.330297 10.666738 19.153069 # 2 +1243 621 3 0.184800 17.451412 12.095128 14.000084 # 3 +1244 622 4 -0.780000 31.312408 18.032167 32.527206 # 4 +1245 623 1 0.437400 20.510450 23.082024 49.631943 # 1 +1246 623 2 0.157800 22.474678 22.892305 51.499893 # 2 +1247 623 3 0.184800 18.737598 26.428080 49.780762 # 3 +1248 624 4 -0.780000 24.411390 1.710870 50.919769 # 4 +1249 625 1 0.437400 5.863323 15.845146 1.569511 # 1 +1250 625 2 0.157800 4.876603 17.612032 -0.229675 # 2 +1251 625 3 0.184800 9.570676 15.297968 1.293854 # 3 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54.875008 # 5 +2637 642 5 -0.001569 4.919024 8.875000 54.875008 # 5 +2638 642 5 0.006302 8.608293 9.585000 54.875008 # 5 +2639 642 5 0.002929 7.378536 8.875000 54.875008 # 5 +2640 642 5 -0.000788 11.067804 9.585000 54.875008 # 5 +2641 642 5 -0.001746 9.838048 8.875000 54.875008 # 5 +2642 642 5 0.000080 13.527316 9.585000 54.875008 # 5 +2643 642 5 -0.003913 12.297561 8.875000 54.875008 # 5 +2644 642 5 0.002948 15.986829 9.585000 54.875008 # 5 +2645 642 5 0.000864 14.757072 8.875000 54.875008 # 5 +2646 642 5 0.000120 18.446341 9.585000 54.875008 # 5 +2647 642 5 0.000735 17.216585 8.875000 54.875008 # 5 +2648 642 5 0.004007 20.905853 9.585000 54.875008 # 5 +2649 642 5 -0.000476 19.676096 8.875000 54.875008 # 5 +2650 642 5 0.010469 23.365364 9.585000 54.875008 # 5 +2651 642 5 0.006197 22.135609 8.875000 54.875008 # 5 +2652 642 5 0.002327 25.824877 9.585000 54.875008 # 5 +2653 642 5 0.004729 24.595121 8.875000 54.875008 # 5 +2654 642 5 -0.002324 28.284389 9.585000 54.875008 # 5 +2655 642 5 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11.715001 54.875008 # 5 +2674 642 5 0.001330 18.446341 11.005000 54.875008 # 5 +2675 642 5 0.006448 22.135609 11.715001 54.875008 # 5 +2676 642 5 0.003815 20.905853 11.005000 54.875008 # 5 +2677 642 5 0.006577 24.595121 11.715001 54.875008 # 5 +2678 642 5 0.011049 23.365364 11.005000 54.875008 # 5 +2679 642 5 -0.000190 27.054632 11.715001 54.875008 # 5 +2680 642 5 0.003577 25.824877 11.005000 54.875008 # 5 +2681 642 5 0.002729 29.514145 11.715001 54.875008 # 5 +2682 642 5 -0.000712 28.284389 11.005000 54.875008 # 5 +2683 642 5 0.009076 31.973658 11.715001 54.875008 # 5 +2684 642 5 0.004049 30.743900 11.005000 54.875008 # 5 +2685 642 5 0.009862 1.229756 13.845000 54.875008 # 5 +2686 642 5 0.000626 3.689268 13.845000 54.875008 # 5 +2687 642 5 0.005321 2.459512 13.135000 54.875008 # 5 +2688 642 5 0.001827 6.148780 13.845000 54.875008 # 5 +2689 642 5 0.002375 4.919024 13.135000 54.875008 # 5 +2690 642 5 0.002221 8.608293 13.845000 54.875008 # 5 +2691 642 5 0.006625 7.378536 13.135000 54.875008 # 5 +2692 642 5 -0.003966 11.067804 13.845000 54.875008 # 5 +2693 642 5 0.001434 9.838048 13.135000 54.875008 # 5 +2694 642 5 0.004258 13.527316 13.845000 54.875008 # 5 +2695 642 5 0.000341 12.297561 13.135000 54.875008 # 5 +2696 642 5 0.011110 15.986829 13.845000 54.875008 # 5 +2697 642 5 0.012548 14.757072 13.135000 54.875008 # 5 +2698 642 5 -0.001195 18.446341 13.845000 54.875008 # 5 +2699 642 5 0.007528 17.216585 13.135000 54.875008 # 5 +2700 642 5 -0.004671 20.905853 13.845000 54.875008 # 5 +2701 642 5 -0.003385 19.676096 13.135000 54.875008 # 5 +2702 642 5 0.001626 23.365364 13.845000 54.875008 # 5 +2703 642 5 0.000916 22.135609 13.135000 54.875008 # 5 +2704 642 5 -0.001296 25.824877 13.845000 54.875008 # 5 +2705 642 5 0.002667 24.595121 13.135000 54.875008 # 5 +2706 642 5 -0.001563 28.284389 13.845000 54.875008 # 5 +2707 642 5 -0.001872 27.054632 13.135000 54.875008 # 5 +2708 642 5 0.008111 30.743900 13.845000 54.875008 # 5 +2709 642 5 0.003552 29.514145 13.135000 54.875008 # 5 +2710 642 5 0.013200 31.973658 13.135000 54.875008 # 5 +2711 642 5 -0.005527 2.459512 15.975000 54.875008 # 5 +2712 642 5 0.002319 1.229756 15.265000 54.875008 # 5 +2713 642 5 -0.005024 4.919024 15.975000 54.875008 # 5 +2714 642 5 -0.003877 3.689268 15.265000 54.875008 # 5 +2715 642 5 0.001040 7.378536 15.975000 54.875008 # 5 +2716 642 5 -0.001548 6.148780 15.265000 54.875008 # 5 +2717 642 5 -0.001347 9.838048 15.975000 54.875008 # 5 +2718 642 5 0.000203 8.608293 15.265000 54.875008 # 5 +2719 642 5 -0.004713 12.297561 15.975000 54.875008 # 5 +2720 642 5 -0.005253 11.067804 15.265000 54.875008 # 5 +2721 642 5 0.001048 14.757072 15.975000 54.875008 # 5 +2722 642 5 -0.000381 13.527316 15.265000 54.875008 # 5 +2723 642 5 -0.000428 17.216585 15.975000 54.875008 # 5 +2724 642 5 0.004501 15.986829 15.265000 54.875008 # 5 +2725 642 5 -0.005841 19.676096 15.975000 54.875008 # 5 +2726 642 5 -0.003345 18.446341 15.265000 54.875008 # 5 +2727 642 5 0.000521 22.135609 15.975000 54.875008 # 5 +2728 642 5 -0.005207 20.905853 15.265000 54.875008 # 5 +2729 642 5 0.004020 24.595121 15.975000 54.875008 # 5 +2730 642 5 0.002112 23.365364 15.265000 54.875008 # 5 +2731 642 5 -0.003920 27.054632 15.975000 54.875008 # 5 +2732 642 5 -0.000648 25.824877 15.265000 54.875008 # 5 +2733 642 5 -0.003991 29.514145 15.975000 54.875008 # 5 +2734 642 5 -0.004300 28.284389 15.265000 54.875008 # 5 +2735 642 5 0.001382 31.973658 15.975000 54.875008 # 5 +2736 642 5 0.003103 30.743900 15.265000 54.875008 # 5 +2737 642 5 -0.008097 1.229756 18.105000 54.875008 # 5 +2738 642 5 -0.010178 3.689268 18.105000 54.875008 # 5 +2739 642 5 -0.011329 2.459512 17.395000 54.875008 # 5 +2740 642 5 0.001130 6.148780 18.105000 54.875008 # 5 +2741 642 5 -0.005797 4.919024 17.395000 54.875008 # 5 +2742 642 5 0.010215 8.608293 18.105000 54.875008 # 5 +2743 642 5 0.004869 7.378536 17.395000 54.875008 # 5 +2744 642 5 0.002231 11.067804 18.105000 54.875008 # 5 +2745 642 5 0.004580 9.838048 17.395000 54.875008 # 5 +2746 642 5 -0.002608 13.527316 18.105000 54.875008 # 5 +2747 642 5 -0.003264 12.297561 17.395000 54.875008 # 5 +2748 642 5 -0.000458 15.986829 18.105000 54.875008 # 5 +2749 642 5 -0.001943 14.757072 17.395000 54.875008 # 5 +2750 642 5 -0.003324 18.446341 18.105000 54.875008 # 5 +2751 642 5 -0.002000 17.216585 17.395000 54.875008 # 5 +2752 642 5 -0.000637 20.905853 18.105000 54.875008 # 5 +2753 642 5 -0.004192 19.676096 17.395000 54.875008 # 5 +2754 642 5 0.008832 23.365364 18.105000 54.875008 # 5 +2755 642 5 0.003596 22.135609 17.395000 54.875008 # 5 +2756 642 5 0.003966 25.824877 18.105000 54.875008 # 5 +2757 642 5 0.007967 24.595121 17.395000 54.875008 # 5 +2758 642 5 -0.006142 28.284389 18.105000 54.875008 # 5 +2759 642 5 -0.003256 27.054632 17.395000 54.875008 # 5 +2760 642 5 -0.002908 30.743900 18.105000 54.875008 # 5 +2761 642 5 -0.006396 29.514145 17.395000 54.875008 # 5 +2762 642 5 -0.003753 31.973658 17.395000 54.875008 # 5 +2763 642 5 -0.005629 2.459512 20.235001 54.875008 # 5 +2764 642 5 -0.002988 1.229756 19.525000 54.875008 # 5 +2765 642 5 -0.006259 4.919024 20.235001 54.875008 # 5 +2766 642 5 -0.008614 3.689268 19.525000 54.875008 # 5 +2767 642 5 0.004421 7.378536 20.235001 54.875008 # 5 +2768 642 5 0.000434 6.148780 19.525000 54.875008 # 5 +2769 642 5 0.006318 9.838048 20.235001 54.875008 # 5 +2770 642 5 0.011002 8.608293 19.525000 54.875008 # 5 +2771 642 5 0.000101 12.297561 20.235001 54.875008 # 5 +2772 642 5 0.003511 11.067804 19.525000 54.875008 # 5 +2773 642 5 0.003527 14.757072 20.235001 54.875008 # 5 +2774 642 5 -0.000046 13.527316 19.525000 54.875008 # 5 +2775 642 5 0.002982 17.216585 20.235001 54.875008 # 5 +2776 642 5 0.002590 15.986829 19.525000 54.875008 # 5 +2777 642 5 -0.002313 19.676096 20.235001 54.875008 # 5 +2778 642 5 -0.001202 18.446341 19.525000 54.875008 # 5 +2779 642 5 0.000049 22.135609 20.235001 54.875008 # 5 +2780 642 5 -0.000990 20.905853 19.525000 54.875008 # 5 +2781 642 5 0.003428 24.595121 20.235001 54.875008 # 5 +2782 642 5 0.005557 23.365364 19.525000 54.875008 # 5 +2783 642 5 -0.000561 27.054632 20.235001 54.875008 # 5 +2784 642 5 0.002965 25.824877 19.525000 54.875008 # 5 +2785 642 5 0.002470 29.514145 20.235001 54.875008 # 5 +2786 642 5 -0.002252 28.284389 19.525000 54.875008 # 5 +2787 642 5 0.005599 31.973658 20.235001 54.875008 # 5 +2788 642 5 0.002338 30.743900 19.525000 54.875008 # 5 +2789 642 5 0.003334 1.229756 22.365000 54.875008 # 5 +2790 642 5 -0.008184 3.689268 22.365000 54.875008 # 5 +2791 642 5 -0.003336 2.459512 21.655001 54.875008 # 5 +2792 642 5 -0.008006 6.148780 22.365000 54.875008 # 5 +2793 642 5 -0.008796 4.919024 21.655001 54.875008 # 5 +2794 642 5 -0.003106 8.608293 22.365000 54.875008 # 5 +2795 642 5 -0.002722 7.378536 21.655001 54.875008 # 5 +2796 642 5 -0.005891 11.067804 22.365000 54.875008 # 5 +2797 642 5 -0.000950 9.838048 21.655001 54.875008 # 5 +2798 642 5 -0.000156 13.527316 22.365000 54.875008 # 5 +2799 642 5 -0.002338 12.297561 21.655001 54.875008 # 5 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642 5 -0.002115 18.446341 26.625000 54.875008 # 5 +2855 642 5 -0.001850 17.216585 25.915003 54.875008 # 5 +2856 642 5 0.000996 20.905853 26.625000 54.875008 # 5 +2857 642 5 -0.002074 19.676096 25.915003 54.875008 # 5 +2858 642 5 0.005177 23.365364 26.625000 54.875008 # 5 +2859 642 5 0.001884 22.135609 25.915003 54.875008 # 5 +2860 642 5 -0.001945 25.824877 26.625000 54.875008 # 5 +2861 642 5 0.001537 24.595121 25.915003 54.875008 # 5 +2862 642 5 -0.010441 28.284389 26.625000 54.875008 # 5 +2863 642 5 -0.007188 27.054632 25.915003 54.875008 # 5 +2864 642 5 -0.005930 30.743900 26.625000 54.875008 # 5 +2865 642 5 -0.007976 29.514145 25.915003 54.875008 # 5 +2866 642 5 -0.003088 31.973658 25.915003 54.875008 # 5 +2867 642 5 0.001037 2.459512 28.754999 54.875008 # 5 +2868 642 5 0.002117 1.229756 28.045000 54.875008 # 5 +2869 642 5 -0.002402 4.919024 28.754999 54.875008 # 5 +2870 642 5 -0.001656 3.689268 28.045000 54.875008 # 5 +2871 642 5 0.003693 7.378536 28.754999 54.875008 # 5 +2872 642 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1 1026 1025 1027 +313 1 1038 1037 1039 +314 1 1178 1177 1179 +315 1 418 417 419 +316 1 542 541 543 +317 1 530 529 531 +318 1 1114 1113 1115 +319 1 1254 1253 1255 +320 1 430 429 431 + diff --git a/examples/electrode/check_intel/cgil.settings b/examples/electrode/check_intel/cgil.settings new file mode 100644 index 0000000000..cc95b220e5 --- /dev/null +++ b/examples/electrode/check_intel/cgil.settings @@ -0,0 +1,23 @@ +#Roy-Maroncelli BMI-PF6 + carbon +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +bond_coeff 1 200 2.7076 +bond_coeff 2 200 3.8213 +angle_coeff 1 200 116.035 + +group BMI type 1 2 3 +fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 + +group bot molecule 641 +group top molecule 642 +group ele union bot top +group electrolyte type 1 2 3 4 + +group carbon type 5 +group carbon_neutral subtract carbon ele +neigh_modify exclude group carbon carbon_neutral diff --git a/examples/electrode/check_intel/check.py b/examples/electrode/check_intel/check.py new file mode 100755 index 0000000000..b57a7964d7 --- /dev/null +++ b/examples/electrode/check_intel/check.py @@ -0,0 +1,12 @@ +#!/bin/python3 + +import numpy as np + +nointel = np.loadtxt("ref_nointel.csv", skiprows=1) +intel = np.loadtxt("ref_intel.csv", skiprows=1) + +for matrix in [nointel, intel]: + assert matrix.shape == (6, 3), matrix.shape + +diff0 = np.sum(np.abs(nointel - intel)) +assert diff0 < 5e-4, diff0 diff --git a/examples/electrode/check_intel/check.sh b/examples/electrode/check_intel/check.sh new file mode 100755 index 0000000000..1f856330d4 --- /dev/null +++ b/examples/electrode/check_intel/check.sh @@ -0,0 +1,17 @@ +#!/bin/bash -e + +lmpbin=$1 +if [ ! -f $lmpbin ]; then + echo "LAMMPS binary '$lmpbin' is not a file" + exit 1 +fi + + +rm -f *.csv +$lmpbin -i ref.in #> /dev/null +mv ref.csv ref_nointel.csv +$lmpbin -i ref.in -pk intel 0 omp 1 mode double -sf intel #> /dev/null +mv ref.csv ref_intel.csv + +python3 check.py +#rm *.csv log.lammps* diff --git a/examples/electrode/check_intel/p3m3dc.settings b/examples/electrode/check_intel/p3m3dc.settings new file mode 100644 index 0000000000..cdd555077e --- /dev/null +++ b/examples/electrode/check_intel/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-7 +kspace_modify gewald 0.21 +kspace_modify slab 3.0 +kspace_modify mesh 32 32 200 +kspace_modify order 5 diff --git a/examples/electrode/check_intel/ref.in b/examples/electrode/check_intel/ref.in new file mode 100644 index 0000000000..2e3cfa1143 --- /dev/null +++ b/examples/electrode/check_intel/ref.in @@ -0,0 +1,32 @@ +variable tag string ref +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +include "p3m3dc.settings" +boundary p p f +pair_style lj/cut/coul/long 16 16 +#processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +neigh_modify check no # force neighbor list rebuild for cost testing + +#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = etypes" + +thermo 10 +timestep 2.5 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 50 diff --git a/examples/electrode/example/cap.data b/examples/electrode/example/cap.data new file mode 100644 index 0000000000..35c96bac6a --- /dev/null +++ b/examples/electrode/example/cap.data @@ -0,0 +1,26110 @@ +# generated with inpt_to_data.py from ./data.inpt and ./runtime.inpt + +9798 atoms +7 atom types +4320 bonds +2 bond types +2160 angles +1 angle types + +0.000000000000000e+00 3.662999296232398e+01 xlo xhi +0.000000000000000e+00 3.662999296232398e+01 ylo yhi +0.000000000000000e+00 1.079521302360000e+02 zlo zhi + +Masses + +1 15.9994 # O +2 1.008 # H1 +3 1.008 # H2 +4 22.9898 # Na +5 35.453 # Cl +6 196.966553 # Au1 +7 196.966553 # Au2 + +Atoms # full + +1 1 4 1.0 7.888691126451055e-01 4.808873587891468e-01 6.184365012625710e+01 0 0 0 # Na +2 1 4 1.0 1.835412151131666e+01 5.848250724373218e+00 6.953659504057974e+01 0 0 0 # Na +3 1 4 1.0 2.587969939847685e+01 3.732158454898740e+00 5.850549316268506e+01 0 0 0 # Na +4 1 4 1.0 1.283039078312206e+01 3.111666599086771e+01 6.055377918193447e+01 0 0 0 # Na +5 1 4 1.0 2.107033468122162e+01 1.452849393501345e+01 4.759648001617779e+01 0 0 0 # Na +6 1 4 1.0 2.934257411801980e+01 3.938720404746554e+00 4.068344389133687e+01 0 0 0 # Na +7 1 4 1.0 3.204985881831505e+01 2.454166645642371e+01 3.388382344828008e+01 0 0 0 # Na +8 1 4 1.0 2.924472769291944e+01 3.941179802569255e+00 4.511437038532059e+01 0 0 0 # Na +9 1 4 1.0 1.490369843478967e+01 1.497510316841087e+01 3.444622672767512e+01 0 0 0 # Na +10 1 4 1.0 2.456399747519948e+01 4.545979236469519e+00 6.274834453899615e+01 0 0 0 # Na +11 1 4 1.0 1.023536694601328e+01 9.009188404665844e+00 3.416970249820665e+01 0 0 0 # Na +12 1 4 1.0 8.808729106057871e-02 2.210703591405690e+01 2.655969813507605e+01 0 0 0 # Na +13 1 4 1.0 1.398755126673900e+01 8.229485304839880e+00 5.686341367236599e+01 0 0 0 # Na +14 1 4 1.0 2.018033015090928e+01 2.959816358387755e+01 5.577571407406871e+01 0 0 0 # Na +15 1 4 1.0 1.553029811895351e+00 1.966847883512207e+01 5.586981698906103e+01 0 0 0 # Na +16 1 4 1.0 2.611448567814103e+00 1.198935202723139e+01 3.103620644000165e+01 0 0 0 # Na +17 1 4 1.0 1.009594337155220e+01 2.433394415964787e+01 2.518159853322057e+01 0 0 0 # Na +18 1 4 1.0 1.252171489781482e+01 1.999197641186246e+01 6.114726448001640e+01 0 0 0 # Na +19 1 4 1.0 2.892152775919373e+01 3.104874327286294e+01 4.869728577822146e+01 0 0 0 # Na +20 1 4 1.0 3.464240683430503e+01 1.720646688088965e+00 6.979954678487474e+01 0 0 0 # Na +21 1 4 1.0 2.542592180553061e+01 1.343687647076385e+01 6.473401151716266e+01 0 0 0 # Na +22 1 4 1.0 4.892755851037357e-01 2.795985580150283e+01 5.375661525657920e+01 0 0 0 # Na +23 1 4 1.0 2.641560974325133e+01 9.166514983002967e+00 3.605087672724316e+01 0 0 0 # Na +24 1 4 1.0 9.870208791486347e+00 2.061397903970664e+01 3.521780546333591e+01 0 0 0 # Na +25 1 4 1.0 1.707620211163087e+01 2.043914767901464e+01 3.503506120429420e+01 0 0 0 # Na +26 1 4 1.0 8.244792929839354e+00 8.313800817836832e-01 5.712416963281908e+01 0 0 0 # Na +27 1 4 1.0 3.442438667645342e+01 1.826893947487416e+01 3.908206242123958e+01 0 0 0 # Na +28 1 4 1.0 2.281349166709126e+01 2.914561110158487e+01 3.695326461637290e+01 0 0 0 # Na +29 1 4 1.0 7.866397338841169e+00 3.155309939917214e+01 4.692625860618229e+01 0 0 0 # Na +30 1 4 1.0 3.262614815939906e+01 2.880721067455371e+00 3.534101336859072e+01 0 0 0 # Na +31 1 4 1.0 1.826555274225588e+01 1.037747125268765e+01 2.480395398912038e+01 0 0 0 # Na +32 1 4 1.0 1.734464668949422e+00 1.461006175683295e+01 4.176268890938401e+01 0 0 0 # Na +33 1 4 1.0 2.842133857430514e+01 2.217343866411029e+01 2.529706110446597e+01 0 0 0 # Na +34 1 4 1.0 2.210702278175599e+01 1.297543381406236e+00 2.897940464910285e+01 0 0 0 # Na +35 1 4 1.0 3.213570018238281e+01 2.813193556456343e+01 5.995974894234378e+01 0 0 0 # Na +36 1 4 1.0 1.765233324564777e+01 1.375573124819485e+01 5.066084834012884e+01 0 0 0 # Na +37 1 4 1.0 7.613425179881663e+00 3.530182015336111e+01 4.421425167305831e+01 0 0 0 # Na +38 1 4 1.0 1.275339863792666e+01 9.226618278018904e+00 6.538656883581140e+01 0 0 0 # Na +39 1 4 1.0 1.442616471400638e-01 1.027562659722697e+01 4.830809021746555e+01 0 0 0 # Na +40 2 5 -1.0 2.708918867538175e+01 3.233548987013741e+00 6.718670608275929e+01 0 0 0 # Cl +41 2 5 -1.0 3.597737261960855e+01 2.465770381832158e+01 3.065277668686263e+01 0 0 0 # Cl +42 2 5 -1.0 3.002546906403798e+01 1.858550574825139e+01 3.600348042142345e+01 0 0 0 # Cl +43 2 5 -1.0 3.482021852591599e+01 2.023605418359154e+01 6.298982181890735e+01 0 0 0 # Cl +44 2 5 -1.0 2.853720351740654e+01 3.524174415271750e+01 4.594593059849034e+01 0 0 0 # Cl +45 2 5 -1.0 1.760937158440133e+01 2.511245668963869e+01 5.665699710839639e+01 0 0 0 # Cl +46 2 5 -1.0 6.111435458509259e+00 3.333561819324354e+01 4.583226830475274e+01 0 0 0 # Cl +47 2 5 -1.0 2.449077567797470e+01 1.409389718587456e+01 6.918803076770861e+01 0 0 0 # Cl +48 2 5 -1.0 1.004471536872446e+01 1.818719321781140e+01 6.803661878194160e+01 0 0 0 # Cl +49 2 5 -1.0 2.362352284337576e+01 7.596644736039628e-01 3.422614072221593e+01 0 0 0 # Cl +50 2 5 -1.0 1.933562677261605e+01 4.596922754352235e+00 6.129445220582150e+01 0 0 0 # Cl +51 2 5 -1.0 3.534956106646260e+00 2.941419553332645e+01 4.655208705398628e+01 0 0 0 # Cl +52 2 5 -1.0 1.466420956173034e+01 1.378790255201688e+01 4.316095785956772e+01 0 0 0 # Cl +53 2 5 -1.0 3.292692390231483e+00 9.927845801110527e+00 6.533876581191261e+01 0 0 0 # Cl +54 2 5 -1.0 3.353570455238982e+01 1.912489918103307e+01 5.547633702847659e+01 0 0 0 # Cl +55 2 5 -1.0 2.796326266040532e+01 2.769450350069785e+01 6.278569449680130e+01 0 0 0 # Cl +56 2 5 -1.0 3.162623403726334e+01 5.481251144669316e+00 4.076207551792854e+01 0 0 0 # Cl +57 2 5 -1.0 3.531815534164869e+01 5.670126816973610e+00 6.224447516043129e+01 0 0 0 # Cl +58 2 5 -1.0 1.516614724968061e+01 8.922195227428206e+00 3.458237453086026e+01 0 0 0 # Cl +59 2 5 -1.0 2.985748766064655e+01 1.289059088232331e+01 4.256508168101428e+01 0 0 0 # Cl +60 2 5 -1.0 1.673112644603391e+01 2.383739704993607e+01 4.788042695079231e+01 0 0 0 # Cl +61 2 5 -1.0 1.220592911332820e+01 8.498321261300198e+00 4.810297052748283e+01 0 0 0 # Cl +62 2 5 -1.0 7.933130854167976e+00 3.114640285254776e+01 6.586492684132189e+01 0 0 0 # Cl +63 2 5 -1.0 6.366467135089419e+00 1.579622027542650e+00 5.956728972732210e+01 0 0 0 # Cl +64 2 5 -1.0 2.024026822978760e+01 3.257630497263552e+00 2.771232029061840e+01 0 0 0 # Cl +65 2 5 -1.0 1.136200584475940e+01 1.623293009727998e+01 3.187745094985094e+01 0 0 0 # Cl +66 2 5 -1.0 2.192675452504183e+01 2.198219245094207e+01 6.720526803037401e+01 0 0 0 # Cl +67 2 5 -1.0 2.217891356527144e+01 9.088055330615893e+00 3.295064828310459e+01 0 0 0 # Cl +68 2 5 -1.0 1.898252591416886e+00 1.632532394914141e+01 4.512899396592705e+01 0 0 0 # Cl +69 2 5 -1.0 6.462321577613745e+00 1.256483905156500e+01 4.101621462770013e+01 0 0 0 # Cl +70 2 5 -1.0 2.831869423009951e+01 4.495968633321141e+00 3.797196980883342e+01 0 0 0 # Cl +71 2 5 -1.0 1.522625109491929e+01 1.461122837491095e+01 6.696964809390340e+01 0 0 0 # Cl +72 2 5 -1.0 3.171173491175700e+01 1.379699541568765e+01 5.080303187848574e+01 0 0 0 # Cl +73 2 5 -1.0 2.656121191639760e+01 3.453755528999005e+01 5.131413868831405e+01 0 0 0 # Cl +74 2 5 -1.0 2.659782486822284e+01 6.894203666054690e+00 5.842329560344124e+01 0 0 0 # Cl +75 2 5 -1.0 1.179605905891393e+01 2.114956452663810e+01 2.820712530688277e+01 0 0 0 # Cl +76 2 5 -1.0 1.002348963179506e+01 2.940617973098532e+01 5.598555688497299e+01 0 0 0 # Cl +77 2 5 -1.0 3.182481119327501e+01 2.851099093074281e+01 5.373692368317389e+01 0 0 0 # Cl +78 2 5 -1.0 1.658629635490610e+01 3.592884331720487e+01 6.468822631726947e+01 0 0 0 # Cl +79 3 6 0.0 0.000000000000000e+00 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +80 3 6 0.0 0.000000000000000e+00 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +81 3 6 0.0 0.000000000000000e+00 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +82 3 6 0.0 0.000000000000000e+00 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +83 3 6 0.0 0.000000000000000e+00 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +84 3 6 0.0 0.000000000000000e+00 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +85 3 6 0.0 0.000000000000000e+00 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +86 3 6 0.0 0.000000000000000e+00 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +87 3 6 0.0 0.000000000000000e+00 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +88 3 6 0.0 0.000000000000000e+00 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +89 3 6 0.0 0.000000000000000e+00 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +90 3 6 0.0 0.000000000000000e+00 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +91 3 6 0.0 0.000000000000000e+00 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +92 3 6 0.0 0.000000000000000e+00 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +93 3 6 0.0 0.000000000000000e+00 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +94 3 6 0.0 0.000000000000000e+00 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +95 3 6 0.0 0.000000000000000e+00 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +96 3 6 0.0 0.000000000000000e+00 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +97 3 6 0.0 0.000000000000000e+00 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +98 3 6 0.0 0.000000000000000e+00 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +99 3 6 0.0 0.000000000000000e+00 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +100 3 6 0.0 0.000000000000000e+00 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +101 3 6 0.0 0.000000000000000e+00 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +102 3 6 0.0 0.000000000000000e+00 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +103 3 6 0.0 0.000000000000000e+00 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +104 3 6 0.0 0.000000000000000e+00 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +105 3 6 0.0 0.000000000000000e+00 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +106 3 6 0.0 0.000000000000000e+00 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +107 3 6 0.0 0.000000000000000e+00 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +108 3 6 0.0 0.000000000000000e+00 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +109 3 6 0.0 0.000000000000000e+00 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +110 3 6 0.0 0.000000000000000e+00 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +111 3 6 0.0 0.000000000000000e+00 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +112 3 6 0.0 0.000000000000000e+00 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +113 3 6 0.0 0.000000000000000e+00 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +114 3 6 0.0 0.000000000000000e+00 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +115 3 6 0.0 0.000000000000000e+00 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +116 3 6 0.0 0.000000000000000e+00 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +117 3 6 0.0 0.000000000000000e+00 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +118 3 6 0.0 0.000000000000000e+00 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +119 3 6 0.0 0.000000000000000e+00 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +120 3 6 0.0 0.000000000000000e+00 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +121 3 6 0.0 0.000000000000000e+00 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +122 3 6 0.0 0.000000000000000e+00 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +123 3 6 0.0 0.000000000000000e+00 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +124 3 6 0.0 4.069999218035409e+00 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +125 3 6 0.0 4.069999218035409e+00 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +126 3 6 0.0 4.069999218035409e+00 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +127 3 6 0.0 4.069999218035409e+00 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +128 3 6 0.0 4.069999218035409e+00 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +129 3 6 0.0 4.069999218035409e+00 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +130 3 6 0.0 4.069999218035409e+00 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +131 3 6 0.0 4.069999218035409e+00 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +132 3 6 0.0 4.069999218035409e+00 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +133 3 6 0.0 4.069999218035409e+00 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +134 3 6 0.0 4.069999218035409e+00 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +135 3 6 0.0 4.069999218035409e+00 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +136 3 6 0.0 4.069999218035409e+00 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +137 3 6 0.0 4.069999218035409e+00 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +138 3 6 0.0 4.069999218035409e+00 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +139 3 6 0.0 4.069999218035409e+00 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +140 3 6 0.0 4.069999218035409e+00 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +141 3 6 0.0 4.069999218035409e+00 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +142 3 6 0.0 4.069999218035409e+00 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +143 3 6 0.0 4.069999218035409e+00 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +144 3 6 0.0 4.069999218035409e+00 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +145 3 6 0.0 4.069999218035409e+00 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +146 3 6 0.0 4.069999218035409e+00 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +147 3 6 0.0 4.069999218035409e+00 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +148 3 6 0.0 4.069999218035409e+00 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +149 3 6 0.0 4.069999218035409e+00 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +150 3 6 0.0 4.069999218035409e+00 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +151 3 6 0.0 4.069999218035409e+00 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +152 3 6 0.0 4.069999218035409e+00 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +153 3 6 0.0 4.069999218035409e+00 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +154 3 6 0.0 4.069999218035409e+00 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +155 3 6 0.0 4.069999218035409e+00 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +156 3 6 0.0 4.069999218035409e+00 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +157 3 6 0.0 4.069999218035409e+00 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +158 3 6 0.0 4.069999218035409e+00 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +159 3 6 0.0 4.069999218035409e+00 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +160 3 6 0.0 4.069999218035409e+00 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +161 3 6 0.0 4.069999218035409e+00 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +162 3 6 0.0 4.069999218035409e+00 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +163 3 6 0.0 4.069999218035409e+00 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +164 3 6 0.0 4.069999218035409e+00 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +165 3 6 0.0 4.069999218035409e+00 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +166 3 6 0.0 4.069999218035409e+00 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +167 3 6 0.0 4.069999218035409e+00 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +168 3 6 0.0 4.069999218035409e+00 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +169 3 6 0.0 8.139998436060235e+00 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +170 3 6 0.0 8.139998436060235e+00 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +171 3 6 0.0 8.139998436060235e+00 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +172 3 6 0.0 8.139998436060235e+00 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +173 3 6 0.0 8.139998436060235e+00 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +174 3 6 0.0 8.139998436060235e+00 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +175 3 6 0.0 8.139998436060235e+00 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +176 3 6 0.0 8.139998436060235e+00 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +177 3 6 0.0 8.139998436060235e+00 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +178 3 6 0.0 8.139998436060235e+00 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +179 3 6 0.0 8.139998436060235e+00 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +180 3 6 0.0 8.139998436060235e+00 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +181 3 6 0.0 8.139998436060235e+00 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +182 3 6 0.0 8.139998436060235e+00 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +183 3 6 0.0 8.139998436060235e+00 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +184 3 6 0.0 8.139998436060235e+00 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +185 3 6 0.0 8.139998436060235e+00 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +186 3 6 0.0 8.139998436060235e+00 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +187 3 6 0.0 8.139998436060235e+00 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +188 3 6 0.0 8.139998436060235e+00 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +189 3 6 0.0 8.139998436060235e+00 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +190 3 6 0.0 8.139998436060235e+00 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +191 3 6 0.0 8.139998436060235e+00 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +192 3 6 0.0 8.139998436060235e+00 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +193 3 6 0.0 8.139998436060235e+00 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +194 3 6 0.0 8.139998436060235e+00 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +195 3 6 0.0 8.139998436060235e+00 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +196 3 6 0.0 8.139998436060235e+00 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +197 3 6 0.0 8.139998436060235e+00 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +198 3 6 0.0 8.139998436060235e+00 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +199 3 6 0.0 8.139998436060235e+00 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +200 3 6 0.0 8.139998436060235e+00 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +201 3 6 0.0 8.139998436060235e+00 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +202 3 6 0.0 8.139998436060235e+00 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +203 3 6 0.0 8.139998436060235e+00 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +204 3 6 0.0 8.139998436060235e+00 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +205 3 6 0.0 8.139998436060235e+00 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +206 3 6 0.0 8.139998436060235e+00 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +207 3 6 0.0 8.139998436060235e+00 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +208 3 6 0.0 8.139998436060235e+00 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +209 3 6 0.0 8.139998436060235e+00 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +210 3 6 0.0 8.139998436060235e+00 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +211 3 6 0.0 8.139998436060235e+00 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +212 3 6 0.0 8.139998436060235e+00 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +213 3 6 0.0 8.139998436060235e+00 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +214 3 6 0.0 1.220999765409035e+01 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +215 3 6 0.0 1.220999765409035e+01 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +216 3 6 0.0 1.220999765409035e+01 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +217 3 6 0.0 1.220999765409035e+01 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +218 3 6 0.0 1.220999765409035e+01 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +219 3 6 0.0 1.220999765409035e+01 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +220 3 6 0.0 1.220999765409035e+01 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +221 3 6 0.0 1.220999765409035e+01 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +222 3 6 0.0 1.220999765409035e+01 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +223 3 6 0.0 1.220999765409035e+01 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +224 3 6 0.0 1.220999765409035e+01 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +225 3 6 0.0 1.220999765409035e+01 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +226 3 6 0.0 1.220999765409035e+01 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +227 3 6 0.0 1.220999765409035e+01 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +228 3 6 0.0 1.220999765409035e+01 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +229 3 6 0.0 1.220999765409035e+01 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +230 3 6 0.0 1.220999765409035e+01 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +231 3 6 0.0 1.220999765409035e+01 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +232 3 6 0.0 1.220999765409035e+01 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +233 3 6 0.0 1.220999765409035e+01 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +234 3 6 0.0 1.220999765409035e+01 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +235 3 6 0.0 1.220999765409035e+01 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +236 3 6 0.0 1.220999765409035e+01 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +237 3 6 0.0 1.220999765409035e+01 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +238 3 6 0.0 1.220999765409035e+01 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +239 3 6 0.0 1.220999765409035e+01 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +240 3 6 0.0 1.220999765409035e+01 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +241 3 6 0.0 1.220999765409035e+01 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +242 3 6 0.0 1.220999765409035e+01 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +243 3 6 0.0 1.220999765409035e+01 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +244 3 6 0.0 1.220999765409035e+01 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +245 3 6 0.0 1.220999765409035e+01 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +246 3 6 0.0 1.220999765409035e+01 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +247 3 6 0.0 1.220999765409035e+01 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +248 3 6 0.0 1.220999765409035e+01 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +249 3 6 0.0 1.220999765409035e+01 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +250 3 6 0.0 1.220999765409035e+01 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +251 3 6 0.0 1.220999765409035e+01 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +252 3 6 0.0 1.220999765409035e+01 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +253 3 6 0.0 1.220999765409035e+01 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +254 3 6 0.0 1.220999765409035e+01 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +255 3 6 0.0 1.220999765409035e+01 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +256 3 6 0.0 1.220999765409035e+01 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +257 3 6 0.0 1.220999765409035e+01 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +258 3 6 0.0 1.220999765409035e+01 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +259 3 6 0.0 1.627999687217339e+01 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +260 3 6 0.0 1.627999687217339e+01 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +261 3 6 0.0 1.627999687217339e+01 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +262 3 6 0.0 1.627999687217339e+01 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +263 3 6 0.0 1.627999687217339e+01 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +264 3 6 0.0 1.627999687217339e+01 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +265 3 6 0.0 1.627999687217339e+01 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +266 3 6 0.0 1.627999687217339e+01 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +267 3 6 0.0 1.627999687217339e+01 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +268 3 6 0.0 1.627999687217339e+01 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +269 3 6 0.0 1.627999687217339e+01 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +270 3 6 0.0 1.627999687217339e+01 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +271 3 6 0.0 1.627999687217339e+01 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +272 3 6 0.0 1.627999687217339e+01 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +273 3 6 0.0 1.627999687217339e+01 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +274 3 6 0.0 1.627999687217339e+01 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +275 3 6 0.0 1.627999687217339e+01 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +276 3 6 0.0 1.627999687217339e+01 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +277 3 6 0.0 1.627999687217339e+01 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +278 3 6 0.0 1.627999687217339e+01 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +279 3 6 0.0 1.627999687217339e+01 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +280 3 6 0.0 1.627999687217339e+01 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +281 3 6 0.0 1.627999687217339e+01 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +282 3 6 0.0 1.627999687217339e+01 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +283 3 6 0.0 1.627999687217339e+01 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +284 3 6 0.0 1.627999687217339e+01 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +285 3 6 0.0 1.627999687217339e+01 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +286 3 6 0.0 1.627999687217339e+01 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +287 3 6 0.0 1.627999687217339e+01 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +288 3 6 0.0 1.627999687217339e+01 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +289 3 6 0.0 1.627999687217339e+01 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +290 3 6 0.0 1.627999687217339e+01 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +291 3 6 0.0 1.627999687217339e+01 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +292 3 6 0.0 1.627999687217339e+01 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +293 3 6 0.0 1.627999687217339e+01 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +294 3 6 0.0 1.627999687217339e+01 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +295 3 6 0.0 1.627999687217339e+01 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +296 3 6 0.0 1.627999687217339e+01 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +297 3 6 0.0 1.627999687217339e+01 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +298 3 6 0.0 1.627999687217339e+01 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +299 3 6 0.0 1.627999687217339e+01 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +300 3 6 0.0 1.627999687217339e+01 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +301 3 6 0.0 1.627999687217339e+01 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +302 3 6 0.0 1.627999687217339e+01 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +303 3 6 0.0 1.627999687217339e+01 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +304 3 6 0.0 2.034999609020350e+01 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +305 3 6 0.0 2.034999609020350e+01 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +306 3 6 0.0 2.034999609020350e+01 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +307 3 6 0.0 2.034999609020350e+01 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +308 3 6 0.0 2.034999609020350e+01 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +309 3 6 0.0 2.034999609020350e+01 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +310 3 6 0.0 2.034999609020350e+01 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +311 3 6 0.0 2.034999609020350e+01 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +312 3 6 0.0 2.034999609020350e+01 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +313 3 6 0.0 2.034999609020350e+01 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +314 3 6 0.0 2.034999609020350e+01 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +315 3 6 0.0 2.034999609020350e+01 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +316 3 6 0.0 2.034999609020350e+01 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +317 3 6 0.0 2.034999609020350e+01 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +318 3 6 0.0 2.034999609020350e+01 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +319 3 6 0.0 2.034999609020350e+01 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +320 3 6 0.0 2.034999609020350e+01 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +321 3 6 0.0 2.034999609020350e+01 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +322 3 6 0.0 2.034999609020350e+01 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +323 3 6 0.0 2.034999609020350e+01 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +324 3 6 0.0 2.034999609020350e+01 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +325 3 6 0.0 2.034999609020350e+01 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +326 3 6 0.0 2.034999609020350e+01 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +327 3 6 0.0 2.034999609020350e+01 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +328 3 6 0.0 2.034999609020350e+01 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +329 3 6 0.0 2.034999609020350e+01 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +330 3 6 0.0 2.034999609020350e+01 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +331 3 6 0.0 2.034999609020350e+01 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +332 3 6 0.0 2.034999609020350e+01 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +333 3 6 0.0 2.034999609020350e+01 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +334 3 6 0.0 2.034999609020350e+01 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +335 3 6 0.0 2.034999609020350e+01 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +336 3 6 0.0 2.034999609020350e+01 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +337 3 6 0.0 2.034999609020350e+01 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +338 3 6 0.0 2.034999609020350e+01 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +339 3 6 0.0 2.034999609020350e+01 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +340 3 6 0.0 2.034999609020350e+01 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +341 3 6 0.0 2.034999609020350e+01 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +342 3 6 0.0 2.034999609020350e+01 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +343 3 6 0.0 2.034999609020350e+01 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +344 3 6 0.0 2.034999609020350e+01 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +345 3 6 0.0 2.034999609020350e+01 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +346 3 6 0.0 2.034999609020350e+01 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +347 3 6 0.0 2.034999609020350e+01 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +348 3 6 0.0 2.034999609020350e+01 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +349 3 6 0.0 2.441999530823362e+01 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +350 3 6 0.0 2.441999530823362e+01 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +351 3 6 0.0 2.441999530823362e+01 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +352 3 6 0.0 2.441999530823362e+01 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +353 3 6 0.0 2.441999530823362e+01 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +354 3 6 0.0 2.441999530823362e+01 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +355 3 6 0.0 2.441999530823362e+01 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +356 3 6 0.0 2.441999530823362e+01 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +357 3 6 0.0 2.441999530823362e+01 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +358 3 6 0.0 2.441999530823362e+01 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +359 3 6 0.0 2.441999530823362e+01 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +360 3 6 0.0 2.441999530823362e+01 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +361 3 6 0.0 2.441999530823362e+01 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +362 3 6 0.0 2.441999530823362e+01 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +363 3 6 0.0 2.441999530823362e+01 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +364 3 6 0.0 2.441999530823362e+01 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +365 3 6 0.0 2.441999530823362e+01 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +366 3 6 0.0 2.441999530823362e+01 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +367 3 6 0.0 2.441999530823362e+01 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +368 3 6 0.0 2.441999530823362e+01 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +369 3 6 0.0 2.441999530823362e+01 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +370 3 6 0.0 2.441999530823362e+01 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +371 3 6 0.0 2.441999530823362e+01 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +372 3 6 0.0 2.441999530823362e+01 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +373 3 6 0.0 2.441999530823362e+01 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +374 3 6 0.0 2.441999530823362e+01 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +375 3 6 0.0 2.441999530823362e+01 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +376 3 6 0.0 2.441999530823362e+01 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +377 3 6 0.0 2.441999530823362e+01 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +378 3 6 0.0 2.441999530823362e+01 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +379 3 6 0.0 2.441999530823362e+01 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +380 3 6 0.0 2.441999530823362e+01 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +381 3 6 0.0 2.441999530823362e+01 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +382 3 6 0.0 2.441999530823362e+01 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +383 3 6 0.0 2.441999530823362e+01 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +384 3 6 0.0 2.441999530823362e+01 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +385 3 6 0.0 2.441999530823362e+01 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +386 3 6 0.0 2.441999530823362e+01 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +387 3 6 0.0 2.441999530823362e+01 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +388 3 6 0.0 2.441999530823362e+01 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +389 3 6 0.0 2.441999530823362e+01 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +390 3 6 0.0 2.441999530823362e+01 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +391 3 6 0.0 2.441999530823362e+01 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +392 3 6 0.0 2.441999530823362e+01 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +393 3 6 0.0 2.441999530823362e+01 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +394 3 6 0.0 2.848999452626374e+01 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +395 3 6 0.0 2.848999452626374e+01 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +396 3 6 0.0 2.848999452626374e+01 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +397 3 6 0.0 2.848999452626374e+01 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +398 3 6 0.0 2.848999452626374e+01 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +399 3 6 0.0 2.848999452626374e+01 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +400 3 6 0.0 2.848999452626374e+01 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +401 3 6 0.0 2.848999452626374e+01 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +402 3 6 0.0 2.848999452626374e+01 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +403 3 6 0.0 2.848999452626374e+01 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +404 3 6 0.0 2.848999452626374e+01 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +405 3 6 0.0 2.848999452626374e+01 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +406 3 6 0.0 2.848999452626374e+01 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +407 3 6 0.0 2.848999452626374e+01 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +408 3 6 0.0 2.848999452626374e+01 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +409 3 6 0.0 2.848999452626374e+01 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +410 3 6 0.0 2.848999452626374e+01 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +411 3 6 0.0 2.848999452626374e+01 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +412 3 6 0.0 2.848999452626374e+01 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +413 3 6 0.0 2.848999452626374e+01 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +414 3 6 0.0 2.848999452626374e+01 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +415 3 6 0.0 2.848999452626374e+01 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +416 3 6 0.0 2.848999452626374e+01 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +417 3 6 0.0 2.848999452626374e+01 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +418 3 6 0.0 2.848999452626374e+01 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +419 3 6 0.0 2.848999452626374e+01 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +420 3 6 0.0 2.848999452626374e+01 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +421 3 6 0.0 2.848999452626374e+01 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +422 3 6 0.0 2.848999452626374e+01 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +423 3 6 0.0 2.848999452626374e+01 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +424 3 6 0.0 2.848999452626374e+01 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +425 3 6 0.0 2.848999452626374e+01 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +426 3 6 0.0 2.848999452626374e+01 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +427 3 6 0.0 2.848999452626374e+01 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +428 3 6 0.0 2.848999452626374e+01 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +429 3 6 0.0 2.848999452626374e+01 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +430 3 6 0.0 2.848999452626374e+01 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +431 3 6 0.0 2.848999452626374e+01 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +432 3 6 0.0 2.848999452626374e+01 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +433 3 6 0.0 2.848999452626374e+01 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +434 3 6 0.0 2.848999452626374e+01 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +435 3 6 0.0 2.848999452626374e+01 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +436 3 6 0.0 2.848999452626374e+01 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +437 3 6 0.0 2.848999452626374e+01 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +438 3 6 0.0 2.848999452626374e+01 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +439 3 6 0.0 3.255999374429386e+01 0.000000000000000e+00 3.910922106147262e+00 0 0 0 # Au1 +440 3 6 0.0 3.255999374429386e+01 0.000000000000000e+00 7.980921324230533e+00 0 0 0 # Au1 +441 3 6 0.0 3.255999374429386e+01 0.000000000000000e+00 1.205092054226046e+01 0 0 0 # Au1 +442 3 6 0.0 3.255999374429386e+01 0.000000000000000e+00 1.612091976029062e+01 0 0 0 # Au1 +443 3 6 0.0 3.255999374429386e+01 0.000000000000000e+00 2.019091897832090e+01 0 0 0 # Au1 +444 3 6 0.0 3.255999374429386e+01 4.069999218035409e+00 3.910922106147262e+00 0 0 0 # Au1 +445 3 6 0.0 3.255999374429386e+01 4.069999218035409e+00 7.980921324230533e+00 0 0 0 # Au1 +446 3 6 0.0 3.255999374429386e+01 4.069999218035409e+00 1.205092054226046e+01 0 0 0 # Au1 +447 3 6 0.0 3.255999374429386e+01 4.069999218035409e+00 1.612091976029062e+01 0 0 0 # Au1 +448 3 6 0.0 3.255999374429386e+01 4.069999218035409e+00 2.019091897832090e+01 0 0 0 # Au1 +449 3 6 0.0 3.255999374429386e+01 8.139998436060235e+00 3.910922106147262e+00 0 0 0 # Au1 +450 3 6 0.0 3.255999374429386e+01 8.139998436060235e+00 7.980921324230533e+00 0 0 0 # Au1 +451 3 6 0.0 3.255999374429386e+01 8.139998436060235e+00 1.205092054226046e+01 0 0 0 # Au1 +452 3 6 0.0 3.255999374429386e+01 8.139998436060235e+00 1.612091976029062e+01 0 0 0 # Au1 +453 3 6 0.0 3.255999374429386e+01 8.139998436060235e+00 2.019091897832090e+01 0 0 0 # Au1 +454 3 6 0.0 3.255999374429386e+01 1.220999765409035e+01 3.910922106147262e+00 0 0 0 # Au1 +455 3 6 0.0 3.255999374429386e+01 1.220999765409035e+01 7.980921324230533e+00 0 0 0 # Au1 +456 3 6 0.0 3.255999374429386e+01 1.220999765409035e+01 1.205092054226046e+01 0 0 0 # Au1 +457 3 6 0.0 3.255999374429386e+01 1.220999765409035e+01 1.612091976029062e+01 0 0 0 # Au1 +458 3 6 0.0 3.255999374429386e+01 1.220999765409035e+01 2.019091897832090e+01 0 0 0 # Au1 +459 3 6 0.0 3.255999374429386e+01 1.627999687217339e+01 3.910922106147262e+00 0 0 0 # Au1 +460 3 6 0.0 3.255999374429386e+01 1.627999687217339e+01 7.980921324230533e+00 0 0 0 # Au1 +461 3 6 0.0 3.255999374429386e+01 1.627999687217339e+01 1.205092054226046e+01 0 0 0 # Au1 +462 3 6 0.0 3.255999374429386e+01 1.627999687217339e+01 1.612091976029062e+01 0 0 0 # Au1 +463 3 6 0.0 3.255999374429386e+01 1.627999687217339e+01 2.019091897832090e+01 0 0 0 # Au1 +464 3 6 0.0 3.255999374429386e+01 2.034999609020350e+01 3.910922106147262e+00 0 0 0 # Au1 +465 3 6 0.0 3.255999374429386e+01 2.034999609020350e+01 7.980921324230533e+00 0 0 0 # Au1 +466 3 6 0.0 3.255999374429386e+01 2.034999609020350e+01 1.205092054226046e+01 0 0 0 # Au1 +467 3 6 0.0 3.255999374429386e+01 2.034999609020350e+01 1.612091976029062e+01 0 0 0 # Au1 +468 3 6 0.0 3.255999374429386e+01 2.034999609020350e+01 2.019091897832090e+01 0 0 0 # Au1 +469 3 6 0.0 3.255999374429386e+01 2.441999530823362e+01 3.910922106147262e+00 0 0 0 # Au1 +470 3 6 0.0 3.255999374429386e+01 2.441999530823362e+01 7.980921324230533e+00 0 0 0 # Au1 +471 3 6 0.0 3.255999374429386e+01 2.441999530823362e+01 1.205092054226046e+01 0 0 0 # Au1 +472 3 6 0.0 3.255999374429386e+01 2.441999530823362e+01 1.612091976029062e+01 0 0 0 # Au1 +473 3 6 0.0 3.255999374429386e+01 2.441999530823362e+01 2.019091897832090e+01 0 0 0 # Au1 +474 3 6 0.0 3.255999374429386e+01 2.848999452626374e+01 3.910922106147262e+00 0 0 0 # Au1 +475 3 6 0.0 3.255999374429386e+01 2.848999452626374e+01 7.980921324230533e+00 0 0 0 # Au1 +476 3 6 0.0 3.255999374429386e+01 2.848999452626374e+01 1.205092054226046e+01 0 0 0 # Au1 +477 3 6 0.0 3.255999374429386e+01 2.848999452626374e+01 1.612091976029062e+01 0 0 0 # Au1 +478 3 6 0.0 3.255999374429386e+01 2.848999452626374e+01 2.019091897832090e+01 0 0 0 # Au1 +479 3 6 0.0 3.255999374429386e+01 3.255999374429386e+01 3.910922106147262e+00 0 0 0 # Au1 +480 3 6 0.0 3.255999374429386e+01 3.255999374429386e+01 7.980921324230533e+00 0 0 0 # Au1 +481 3 6 0.0 3.255999374429386e+01 3.255999374429386e+01 1.205092054226046e+01 0 0 0 # Au1 +482 3 6 0.0 3.255999374429386e+01 3.255999374429386e+01 1.612091976029062e+01 0 0 0 # Au1 +483 3 6 0.0 3.255999374429386e+01 3.255999374429386e+01 2.019091897832090e+01 0 0 0 # Au1 +484 3 6 0.0 0.000000000000000e+00 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +485 3 6 0.0 0.000000000000000e+00 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +486 3 6 0.0 0.000000000000000e+00 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +487 3 6 0.0 0.000000000000000e+00 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +488 3 6 0.0 0.000000000000000e+00 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +489 3 6 0.0 0.000000000000000e+00 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +490 3 6 0.0 0.000000000000000e+00 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +491 3 6 0.0 0.000000000000000e+00 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +492 3 6 0.0 0.000000000000000e+00 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +493 3 6 0.0 0.000000000000000e+00 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +494 3 6 0.0 0.000000000000000e+00 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +495 3 6 0.0 0.000000000000000e+00 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +496 3 6 0.0 0.000000000000000e+00 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +497 3 6 0.0 0.000000000000000e+00 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +498 3 6 0.0 0.000000000000000e+00 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +499 3 6 0.0 0.000000000000000e+00 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +500 3 6 0.0 0.000000000000000e+00 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +501 3 6 0.0 0.000000000000000e+00 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +502 3 6 0.0 0.000000000000000e+00 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +503 3 6 0.0 0.000000000000000e+00 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +504 3 6 0.0 0.000000000000000e+00 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +505 3 6 0.0 0.000000000000000e+00 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +506 3 6 0.0 0.000000000000000e+00 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +507 3 6 0.0 0.000000000000000e+00 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +508 3 6 0.0 0.000000000000000e+00 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +509 3 6 0.0 0.000000000000000e+00 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +510 3 6 0.0 0.000000000000000e+00 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +511 3 6 0.0 0.000000000000000e+00 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +512 3 6 0.0 0.000000000000000e+00 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +513 3 6 0.0 0.000000000000000e+00 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +514 3 6 0.0 0.000000000000000e+00 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +515 3 6 0.0 0.000000000000000e+00 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +516 3 6 0.0 0.000000000000000e+00 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +517 3 6 0.0 0.000000000000000e+00 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +518 3 6 0.0 0.000000000000000e+00 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +519 3 6 0.0 0.000000000000000e+00 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +520 3 6 0.0 0.000000000000000e+00 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +521 3 6 0.0 0.000000000000000e+00 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +522 3 6 0.0 0.000000000000000e+00 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +523 3 6 0.0 0.000000000000000e+00 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +524 3 6 0.0 0.000000000000000e+00 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +525 3 6 0.0 0.000000000000000e+00 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +526 3 6 0.0 0.000000000000000e+00 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +527 3 6 0.0 0.000000000000000e+00 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +528 3 6 0.0 0.000000000000000e+00 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +529 3 6 0.0 4.069999218035409e+00 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +530 3 6 0.0 4.069999218035409e+00 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +531 3 6 0.0 4.069999218035409e+00 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +532 3 6 0.0 4.069999218035409e+00 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +533 3 6 0.0 4.069999218035409e+00 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +534 3 6 0.0 4.069999218035409e+00 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +535 3 6 0.0 4.069999218035409e+00 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +536 3 6 0.0 4.069999218035409e+00 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +537 3 6 0.0 4.069999218035409e+00 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +538 3 6 0.0 4.069999218035409e+00 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +539 3 6 0.0 4.069999218035409e+00 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +540 3 6 0.0 4.069999218035409e+00 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +541 3 6 0.0 4.069999218035409e+00 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +542 3 6 0.0 4.069999218035409e+00 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +543 3 6 0.0 4.069999218035409e+00 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +544 3 6 0.0 4.069999218035409e+00 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +545 3 6 0.0 4.069999218035409e+00 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +546 3 6 0.0 4.069999218035409e+00 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +547 3 6 0.0 4.069999218035409e+00 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +548 3 6 0.0 4.069999218035409e+00 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +549 3 6 0.0 4.069999218035409e+00 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +550 3 6 0.0 4.069999218035409e+00 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +551 3 6 0.0 4.069999218035409e+00 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +552 3 6 0.0 4.069999218035409e+00 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +553 3 6 0.0 4.069999218035409e+00 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +554 3 6 0.0 4.069999218035409e+00 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +555 3 6 0.0 4.069999218035409e+00 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +556 3 6 0.0 4.069999218035409e+00 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +557 3 6 0.0 4.069999218035409e+00 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +558 3 6 0.0 4.069999218035409e+00 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +559 3 6 0.0 4.069999218035409e+00 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +560 3 6 0.0 4.069999218035409e+00 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +561 3 6 0.0 4.069999218035409e+00 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +562 3 6 0.0 4.069999218035409e+00 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +563 3 6 0.0 4.069999218035409e+00 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +564 3 6 0.0 4.069999218035409e+00 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +565 3 6 0.0 4.069999218035409e+00 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +566 3 6 0.0 4.069999218035409e+00 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +567 3 6 0.0 4.069999218035409e+00 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +568 3 6 0.0 4.069999218035409e+00 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +569 3 6 0.0 4.069999218035409e+00 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +570 3 6 0.0 4.069999218035409e+00 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +571 3 6 0.0 4.069999218035409e+00 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +572 3 6 0.0 4.069999218035409e+00 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +573 3 6 0.0 4.069999218035409e+00 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +574 3 6 0.0 8.139998436060235e+00 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +575 3 6 0.0 8.139998436060235e+00 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +576 3 6 0.0 8.139998436060235e+00 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +577 3 6 0.0 8.139998436060235e+00 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +578 3 6 0.0 8.139998436060235e+00 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +579 3 6 0.0 8.139998436060235e+00 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +580 3 6 0.0 8.139998436060235e+00 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +581 3 6 0.0 8.139998436060235e+00 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +582 3 6 0.0 8.139998436060235e+00 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +583 3 6 0.0 8.139998436060235e+00 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +584 3 6 0.0 8.139998436060235e+00 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +585 3 6 0.0 8.139998436060235e+00 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +586 3 6 0.0 8.139998436060235e+00 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +587 3 6 0.0 8.139998436060235e+00 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +588 3 6 0.0 8.139998436060235e+00 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +589 3 6 0.0 8.139998436060235e+00 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +590 3 6 0.0 8.139998436060235e+00 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +591 3 6 0.0 8.139998436060235e+00 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +592 3 6 0.0 8.139998436060235e+00 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +593 3 6 0.0 8.139998436060235e+00 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +594 3 6 0.0 8.139998436060235e+00 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +595 3 6 0.0 8.139998436060235e+00 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +596 3 6 0.0 8.139998436060235e+00 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +597 3 6 0.0 8.139998436060235e+00 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +598 3 6 0.0 8.139998436060235e+00 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +599 3 6 0.0 8.139998436060235e+00 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +600 3 6 0.0 8.139998436060235e+00 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +601 3 6 0.0 8.139998436060235e+00 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +602 3 6 0.0 8.139998436060235e+00 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +603 3 6 0.0 8.139998436060235e+00 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +604 3 6 0.0 8.139998436060235e+00 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +605 3 6 0.0 8.139998436060235e+00 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +606 3 6 0.0 8.139998436060235e+00 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +607 3 6 0.0 8.139998436060235e+00 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +608 3 6 0.0 8.139998436060235e+00 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +609 3 6 0.0 8.139998436060235e+00 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +610 3 6 0.0 8.139998436060235e+00 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +611 3 6 0.0 8.139998436060235e+00 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +612 3 6 0.0 8.139998436060235e+00 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +613 3 6 0.0 8.139998436060235e+00 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +614 3 6 0.0 8.139998436060235e+00 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +615 3 6 0.0 8.139998436060235e+00 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +616 3 6 0.0 8.139998436060235e+00 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +617 3 6 0.0 8.139998436060235e+00 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +618 3 6 0.0 8.139998436060235e+00 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +619 3 6 0.0 1.220999765409035e+01 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +620 3 6 0.0 1.220999765409035e+01 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +621 3 6 0.0 1.220999765409035e+01 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +622 3 6 0.0 1.220999765409035e+01 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +623 3 6 0.0 1.220999765409035e+01 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +624 3 6 0.0 1.220999765409035e+01 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +625 3 6 0.0 1.220999765409035e+01 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +626 3 6 0.0 1.220999765409035e+01 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +627 3 6 0.0 1.220999765409035e+01 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +628 3 6 0.0 1.220999765409035e+01 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +629 3 6 0.0 1.220999765409035e+01 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +630 3 6 0.0 1.220999765409035e+01 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +631 3 6 0.0 1.220999765409035e+01 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +632 3 6 0.0 1.220999765409035e+01 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +633 3 6 0.0 1.220999765409035e+01 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +634 3 6 0.0 1.220999765409035e+01 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +635 3 6 0.0 1.220999765409035e+01 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +636 3 6 0.0 1.220999765409035e+01 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +637 3 6 0.0 1.220999765409035e+01 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +638 3 6 0.0 1.220999765409035e+01 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +639 3 6 0.0 1.220999765409035e+01 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +640 3 6 0.0 1.220999765409035e+01 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +641 3 6 0.0 1.220999765409035e+01 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +642 3 6 0.0 1.220999765409035e+01 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +643 3 6 0.0 1.220999765409035e+01 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +644 3 6 0.0 1.220999765409035e+01 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +645 3 6 0.0 1.220999765409035e+01 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +646 3 6 0.0 1.220999765409035e+01 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +647 3 6 0.0 1.220999765409035e+01 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +648 3 6 0.0 1.220999765409035e+01 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +649 3 6 0.0 1.220999765409035e+01 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +650 3 6 0.0 1.220999765409035e+01 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +651 3 6 0.0 1.220999765409035e+01 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +652 3 6 0.0 1.220999765409035e+01 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +653 3 6 0.0 1.220999765409035e+01 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +654 3 6 0.0 1.220999765409035e+01 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +655 3 6 0.0 1.220999765409035e+01 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +656 3 6 0.0 1.220999765409035e+01 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +657 3 6 0.0 1.220999765409035e+01 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +658 3 6 0.0 1.220999765409035e+01 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +659 3 6 0.0 1.220999765409035e+01 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +660 3 6 0.0 1.220999765409035e+01 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +661 3 6 0.0 1.220999765409035e+01 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +662 3 6 0.0 1.220999765409035e+01 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +663 3 6 0.0 1.220999765409035e+01 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +664 3 6 0.0 1.627999687217339e+01 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +665 3 6 0.0 1.627999687217339e+01 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +666 3 6 0.0 1.627999687217339e+01 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +667 3 6 0.0 1.627999687217339e+01 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +668 3 6 0.0 1.627999687217339e+01 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +669 3 6 0.0 1.627999687217339e+01 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +670 3 6 0.0 1.627999687217339e+01 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +671 3 6 0.0 1.627999687217339e+01 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +672 3 6 0.0 1.627999687217339e+01 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +673 3 6 0.0 1.627999687217339e+01 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +674 3 6 0.0 1.627999687217339e+01 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +675 3 6 0.0 1.627999687217339e+01 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +676 3 6 0.0 1.627999687217339e+01 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +677 3 6 0.0 1.627999687217339e+01 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +678 3 6 0.0 1.627999687217339e+01 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +679 3 6 0.0 1.627999687217339e+01 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +680 3 6 0.0 1.627999687217339e+01 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +681 3 6 0.0 1.627999687217339e+01 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +682 3 6 0.0 1.627999687217339e+01 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +683 3 6 0.0 1.627999687217339e+01 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +684 3 6 0.0 1.627999687217339e+01 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +685 3 6 0.0 1.627999687217339e+01 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +686 3 6 0.0 1.627999687217339e+01 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +687 3 6 0.0 1.627999687217339e+01 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +688 3 6 0.0 1.627999687217339e+01 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +689 3 6 0.0 1.627999687217339e+01 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +690 3 6 0.0 1.627999687217339e+01 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +691 3 6 0.0 1.627999687217339e+01 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +692 3 6 0.0 1.627999687217339e+01 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +693 3 6 0.0 1.627999687217339e+01 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +694 3 6 0.0 1.627999687217339e+01 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +695 3 6 0.0 1.627999687217339e+01 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +696 3 6 0.0 1.627999687217339e+01 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +697 3 6 0.0 1.627999687217339e+01 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +698 3 6 0.0 1.627999687217339e+01 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +699 3 6 0.0 1.627999687217339e+01 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +700 3 6 0.0 1.627999687217339e+01 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +701 3 6 0.0 1.627999687217339e+01 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +702 3 6 0.0 1.627999687217339e+01 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +703 3 6 0.0 1.627999687217339e+01 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +704 3 6 0.0 1.627999687217339e+01 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +705 3 6 0.0 1.627999687217339e+01 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +706 3 6 0.0 1.627999687217339e+01 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +707 3 6 0.0 1.627999687217339e+01 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +708 3 6 0.0 1.627999687217339e+01 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +709 3 6 0.0 2.034999609020350e+01 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +710 3 6 0.0 2.034999609020350e+01 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +711 3 6 0.0 2.034999609020350e+01 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +712 3 6 0.0 2.034999609020350e+01 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +713 3 6 0.0 2.034999609020350e+01 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +714 3 6 0.0 2.034999609020350e+01 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +715 3 6 0.0 2.034999609020350e+01 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +716 3 6 0.0 2.034999609020350e+01 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +717 3 6 0.0 2.034999609020350e+01 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +718 3 6 0.0 2.034999609020350e+01 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +719 3 6 0.0 2.034999609020350e+01 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +720 3 6 0.0 2.034999609020350e+01 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +721 3 6 0.0 2.034999609020350e+01 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +722 3 6 0.0 2.034999609020350e+01 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +723 3 6 0.0 2.034999609020350e+01 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +724 3 6 0.0 2.034999609020350e+01 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +725 3 6 0.0 2.034999609020350e+01 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +726 3 6 0.0 2.034999609020350e+01 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +727 3 6 0.0 2.034999609020350e+01 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +728 3 6 0.0 2.034999609020350e+01 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +729 3 6 0.0 2.034999609020350e+01 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +730 3 6 0.0 2.034999609020350e+01 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +731 3 6 0.0 2.034999609020350e+01 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +732 3 6 0.0 2.034999609020350e+01 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +733 3 6 0.0 2.034999609020350e+01 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +734 3 6 0.0 2.034999609020350e+01 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +735 3 6 0.0 2.034999609020350e+01 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +736 3 6 0.0 2.034999609020350e+01 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +737 3 6 0.0 2.034999609020350e+01 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +738 3 6 0.0 2.034999609020350e+01 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +739 3 6 0.0 2.034999609020350e+01 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +740 3 6 0.0 2.034999609020350e+01 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +741 3 6 0.0 2.034999609020350e+01 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +742 3 6 0.0 2.034999609020350e+01 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +743 3 6 0.0 2.034999609020350e+01 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +744 3 6 0.0 2.034999609020350e+01 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +745 3 6 0.0 2.034999609020350e+01 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +746 3 6 0.0 2.034999609020350e+01 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +747 3 6 0.0 2.034999609020350e+01 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +748 3 6 0.0 2.034999609020350e+01 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +749 3 6 0.0 2.034999609020350e+01 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +750 3 6 0.0 2.034999609020350e+01 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +751 3 6 0.0 2.034999609020350e+01 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +752 3 6 0.0 2.034999609020350e+01 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +753 3 6 0.0 2.034999609020350e+01 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +754 3 6 0.0 2.441999530823362e+01 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +755 3 6 0.0 2.441999530823362e+01 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +756 3 6 0.0 2.441999530823362e+01 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +757 3 6 0.0 2.441999530823362e+01 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +758 3 6 0.0 2.441999530823362e+01 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +759 3 6 0.0 2.441999530823362e+01 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +760 3 6 0.0 2.441999530823362e+01 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +761 3 6 0.0 2.441999530823362e+01 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +762 3 6 0.0 2.441999530823362e+01 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +763 3 6 0.0 2.441999530823362e+01 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +764 3 6 0.0 2.441999530823362e+01 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +765 3 6 0.0 2.441999530823362e+01 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +766 3 6 0.0 2.441999530823362e+01 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +767 3 6 0.0 2.441999530823362e+01 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +768 3 6 0.0 2.441999530823362e+01 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +769 3 6 0.0 2.441999530823362e+01 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +770 3 6 0.0 2.441999530823362e+01 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +771 3 6 0.0 2.441999530823362e+01 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +772 3 6 0.0 2.441999530823362e+01 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +773 3 6 0.0 2.441999530823362e+01 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +774 3 6 0.0 2.441999530823362e+01 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +775 3 6 0.0 2.441999530823362e+01 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +776 3 6 0.0 2.441999530823362e+01 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +777 3 6 0.0 2.441999530823362e+01 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +778 3 6 0.0 2.441999530823362e+01 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +779 3 6 0.0 2.441999530823362e+01 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +780 3 6 0.0 2.441999530823362e+01 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +781 3 6 0.0 2.441999530823362e+01 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +782 3 6 0.0 2.441999530823362e+01 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +783 3 6 0.0 2.441999530823362e+01 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +784 3 6 0.0 2.441999530823362e+01 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +785 3 6 0.0 2.441999530823362e+01 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +786 3 6 0.0 2.441999530823362e+01 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +787 3 6 0.0 2.441999530823362e+01 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +788 3 6 0.0 2.441999530823362e+01 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +789 3 6 0.0 2.441999530823362e+01 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +790 3 6 0.0 2.441999530823362e+01 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +791 3 6 0.0 2.441999530823362e+01 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +792 3 6 0.0 2.441999530823362e+01 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +793 3 6 0.0 2.441999530823362e+01 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +794 3 6 0.0 2.441999530823362e+01 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +795 3 6 0.0 2.441999530823362e+01 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +796 3 6 0.0 2.441999530823362e+01 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +797 3 6 0.0 2.441999530823362e+01 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +798 3 6 0.0 2.441999530823362e+01 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +799 3 6 0.0 2.848999452626374e+01 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +800 3 6 0.0 2.848999452626374e+01 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +801 3 6 0.0 2.848999452626374e+01 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +802 3 6 0.0 2.848999452626374e+01 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +803 3 6 0.0 2.848999452626374e+01 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +804 3 6 0.0 2.848999452626374e+01 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +805 3 6 0.0 2.848999452626374e+01 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +806 3 6 0.0 2.848999452626374e+01 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +807 3 6 0.0 2.848999452626374e+01 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +808 3 6 0.0 2.848999452626374e+01 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +809 3 6 0.0 2.848999452626374e+01 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +810 3 6 0.0 2.848999452626374e+01 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +811 3 6 0.0 2.848999452626374e+01 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +812 3 6 0.0 2.848999452626374e+01 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +813 3 6 0.0 2.848999452626374e+01 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +814 3 6 0.0 2.848999452626374e+01 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +815 3 6 0.0 2.848999452626374e+01 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +816 3 6 0.0 2.848999452626374e+01 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +817 3 6 0.0 2.848999452626374e+01 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +818 3 6 0.0 2.848999452626374e+01 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +819 3 6 0.0 2.848999452626374e+01 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +820 3 6 0.0 2.848999452626374e+01 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +821 3 6 0.0 2.848999452626374e+01 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +822 3 6 0.0 2.848999452626374e+01 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +823 3 6 0.0 2.848999452626374e+01 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +824 3 6 0.0 2.848999452626374e+01 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +825 3 6 0.0 2.848999452626374e+01 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +826 3 6 0.0 2.848999452626374e+01 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +827 3 6 0.0 2.848999452626374e+01 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +828 3 6 0.0 2.848999452626374e+01 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +829 3 6 0.0 2.848999452626374e+01 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +830 3 6 0.0 2.848999452626374e+01 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +831 3 6 0.0 2.848999452626374e+01 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +832 3 6 0.0 2.848999452626374e+01 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +833 3 6 0.0 2.848999452626374e+01 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +834 3 6 0.0 2.848999452626374e+01 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +835 3 6 0.0 2.848999452626374e+01 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +836 3 6 0.0 2.848999452626374e+01 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +837 3 6 0.0 2.848999452626374e+01 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +838 3 6 0.0 2.848999452626374e+01 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +839 3 6 0.0 2.848999452626374e+01 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +840 3 6 0.0 2.848999452626374e+01 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +841 3 6 0.0 2.848999452626374e+01 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +842 3 6 0.0 2.848999452626374e+01 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +843 3 6 0.0 2.848999452626374e+01 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +844 3 6 0.0 3.255999374429386e+01 2.034999609020351e+00 5.945921715215388e+00 0 0 0 # Au1 +845 3 6 0.0 3.255999374429386e+01 2.034999609020351e+00 1.001592093324545e+01 0 0 0 # Au1 +846 3 6 0.0 3.255999374429386e+01 2.034999609020351e+00 1.408592015127561e+01 0 0 0 # Au1 +847 3 6 0.0 3.255999374429386e+01 2.034999609020351e+00 1.815591936930555e+01 0 0 0 # Au1 +848 3 6 0.0 3.255999374429386e+01 2.034999609020351e+00 2.222591858733583e+01 0 0 0 # Au1 +849 3 6 0.0 3.255999374429386e+01 6.104998827045176e+00 5.945921715215388e+00 0 0 0 # Au1 +850 3 6 0.0 3.255999374429386e+01 6.104998827045176e+00 1.001592093324545e+01 0 0 0 # Au1 +851 3 6 0.0 3.255999374429386e+01 6.104998827045176e+00 1.408592015127561e+01 0 0 0 # Au1 +852 3 6 0.0 3.255999374429386e+01 6.104998827045176e+00 1.815591936930555e+01 0 0 0 # Au1 +853 3 6 0.0 3.255999374429386e+01 6.104998827045176e+00 2.222591858733583e+01 0 0 0 # Au1 +854 3 6 0.0 3.255999374429386e+01 1.017499804507529e+01 5.945921715215388e+00 0 0 0 # Au1 +855 3 6 0.0 3.255999374429386e+01 1.017499804507529e+01 1.001592093324545e+01 0 0 0 # Au1 +856 3 6 0.0 3.255999374429386e+01 1.017499804507529e+01 1.408592015127561e+01 0 0 0 # Au1 +857 3 6 0.0 3.255999374429386e+01 1.017499804507529e+01 1.815591936930555e+01 0 0 0 # Au1 +858 3 6 0.0 3.255999374429386e+01 1.017499804507529e+01 2.222591858733583e+01 0 0 0 # Au1 +859 3 6 0.0 3.255999374429386e+01 1.424499726310541e+01 5.945921715215388e+00 0 0 0 # Au1 +860 3 6 0.0 3.255999374429386e+01 1.424499726310541e+01 1.001592093324545e+01 0 0 0 # Au1 +861 3 6 0.0 3.255999374429386e+01 1.424499726310541e+01 1.408592015127561e+01 0 0 0 # Au1 +862 3 6 0.0 3.255999374429386e+01 1.424499726310541e+01 1.815591936930555e+01 0 0 0 # Au1 +863 3 6 0.0 3.255999374429386e+01 1.424499726310541e+01 2.222591858733583e+01 0 0 0 # Au1 +864 3 6 0.0 3.255999374429386e+01 1.831499648118844e+01 5.945921715215388e+00 0 0 0 # Au1 +865 3 6 0.0 3.255999374429386e+01 1.831499648118844e+01 1.001592093324545e+01 0 0 0 # Au1 +866 3 6 0.0 3.255999374429386e+01 1.831499648118844e+01 1.408592015127561e+01 0 0 0 # Au1 +867 3 6 0.0 3.255999374429386e+01 1.831499648118844e+01 1.815591936930555e+01 0 0 0 # Au1 +868 3 6 0.0 3.255999374429386e+01 1.831499648118844e+01 2.222591858733583e+01 0 0 0 # Au1 +869 3 6 0.0 3.255999374429386e+01 2.238499569921856e+01 5.945921715215388e+00 0 0 0 # Au1 +870 3 6 0.0 3.255999374429386e+01 2.238499569921856e+01 1.001592093324545e+01 0 0 0 # Au1 +871 3 6 0.0 3.255999374429386e+01 2.238499569921856e+01 1.408592015127561e+01 0 0 0 # Au1 +872 3 6 0.0 3.255999374429386e+01 2.238499569921856e+01 1.815591936930555e+01 0 0 0 # Au1 +873 3 6 0.0 3.255999374429386e+01 2.238499569921856e+01 2.222591858733583e+01 0 0 0 # Au1 +874 3 6 0.0 3.255999374429386e+01 2.645499491724868e+01 5.945921715215388e+00 0 0 0 # Au1 +875 3 6 0.0 3.255999374429386e+01 2.645499491724868e+01 1.001592093324545e+01 0 0 0 # Au1 +876 3 6 0.0 3.255999374429386e+01 2.645499491724868e+01 1.408592015127561e+01 0 0 0 # Au1 +877 3 6 0.0 3.255999374429386e+01 2.645499491724868e+01 1.815591936930555e+01 0 0 0 # Au1 +878 3 6 0.0 3.255999374429386e+01 2.645499491724868e+01 2.222591858733583e+01 0 0 0 # Au1 +879 3 6 0.0 3.255999374429386e+01 3.052499413527880e+01 5.945921715215388e+00 0 0 0 # Au1 +880 3 6 0.0 3.255999374429386e+01 3.052499413527880e+01 1.001592093324545e+01 0 0 0 # Au1 +881 3 6 0.0 3.255999374429386e+01 3.052499413527880e+01 1.408592015127561e+01 0 0 0 # Au1 +882 3 6 0.0 3.255999374429386e+01 3.052499413527880e+01 1.815591936930555e+01 0 0 0 # Au1 +883 3 6 0.0 3.255999374429386e+01 3.052499413527880e+01 2.222591858733583e+01 0 0 0 # Au1 +884 3 6 0.0 3.255999374429386e+01 3.459499335330892e+01 5.945921715215388e+00 0 0 0 # Au1 +885 3 6 0.0 3.255999374429386e+01 3.459499335330892e+01 1.001592093324545e+01 0 0 0 # Au1 +886 3 6 0.0 3.255999374429386e+01 3.459499335330892e+01 1.408592015127561e+01 0 0 0 # Au1 +887 3 6 0.0 3.255999374429386e+01 3.459499335330892e+01 1.815591936930555e+01 0 0 0 # Au1 +888 3 6 0.0 3.255999374429386e+01 3.459499335330892e+01 2.222591858733583e+01 0 0 0 # Au1 +889 3 6 0.0 2.034999609020351e+00 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +890 3 6 0.0 2.034999609020351e+00 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +891 3 6 0.0 2.034999609020351e+00 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +892 3 6 0.0 2.034999609020351e+00 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +893 3 6 0.0 2.034999609020351e+00 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +894 3 6 0.0 2.034999609020351e+00 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +895 3 6 0.0 2.034999609020351e+00 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +896 3 6 0.0 2.034999609020351e+00 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +897 3 6 0.0 2.034999609020351e+00 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +898 3 6 0.0 2.034999609020351e+00 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +899 3 6 0.0 2.034999609020351e+00 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +900 3 6 0.0 2.034999609020351e+00 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +901 3 6 0.0 2.034999609020351e+00 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +902 3 6 0.0 2.034999609020351e+00 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +903 3 6 0.0 2.034999609020351e+00 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +904 3 6 0.0 2.034999609020351e+00 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +905 3 6 0.0 2.034999609020351e+00 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +906 3 6 0.0 2.034999609020351e+00 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +907 3 6 0.0 2.034999609020351e+00 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +908 3 6 0.0 2.034999609020351e+00 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +909 3 6 0.0 2.034999609020351e+00 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +910 3 6 0.0 2.034999609020351e+00 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +911 3 6 0.0 2.034999609020351e+00 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +912 3 6 0.0 2.034999609020351e+00 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +913 3 6 0.0 2.034999609020351e+00 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +914 3 6 0.0 2.034999609020351e+00 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +915 3 6 0.0 2.034999609020351e+00 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +916 3 6 0.0 2.034999609020351e+00 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +917 3 6 0.0 2.034999609020351e+00 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +918 3 6 0.0 2.034999609020351e+00 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +919 3 6 0.0 2.034999609020351e+00 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +920 3 6 0.0 2.034999609020351e+00 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +921 3 6 0.0 2.034999609020351e+00 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +922 3 6 0.0 2.034999609020351e+00 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +923 3 6 0.0 2.034999609020351e+00 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +924 3 6 0.0 2.034999609020351e+00 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +925 3 6 0.0 2.034999609020351e+00 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +926 3 6 0.0 2.034999609020351e+00 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +927 3 6 0.0 2.034999609020351e+00 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +928 3 6 0.0 2.034999609020351e+00 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +929 3 6 0.0 2.034999609020351e+00 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +930 3 6 0.0 2.034999609020351e+00 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +931 3 6 0.0 2.034999609020351e+00 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +932 3 6 0.0 2.034999609020351e+00 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +933 3 6 0.0 2.034999609020351e+00 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +934 3 6 0.0 6.104998827045176e+00 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +935 3 6 0.0 6.104998827045176e+00 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +936 3 6 0.0 6.104998827045176e+00 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +937 3 6 0.0 6.104998827045176e+00 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +938 3 6 0.0 6.104998827045176e+00 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +939 3 6 0.0 6.104998827045176e+00 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +940 3 6 0.0 6.104998827045176e+00 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +941 3 6 0.0 6.104998827045176e+00 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +942 3 6 0.0 6.104998827045176e+00 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +943 3 6 0.0 6.104998827045176e+00 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +944 3 6 0.0 6.104998827045176e+00 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +945 3 6 0.0 6.104998827045176e+00 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +946 3 6 0.0 6.104998827045176e+00 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +947 3 6 0.0 6.104998827045176e+00 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +948 3 6 0.0 6.104998827045176e+00 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +949 3 6 0.0 6.104998827045176e+00 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +950 3 6 0.0 6.104998827045176e+00 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +951 3 6 0.0 6.104998827045176e+00 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +952 3 6 0.0 6.104998827045176e+00 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +953 3 6 0.0 6.104998827045176e+00 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +954 3 6 0.0 6.104998827045176e+00 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +955 3 6 0.0 6.104998827045176e+00 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +956 3 6 0.0 6.104998827045176e+00 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +957 3 6 0.0 6.104998827045176e+00 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +958 3 6 0.0 6.104998827045176e+00 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +959 3 6 0.0 6.104998827045176e+00 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +960 3 6 0.0 6.104998827045176e+00 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +961 3 6 0.0 6.104998827045176e+00 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +962 3 6 0.0 6.104998827045176e+00 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +963 3 6 0.0 6.104998827045176e+00 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +964 3 6 0.0 6.104998827045176e+00 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +965 3 6 0.0 6.104998827045176e+00 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +966 3 6 0.0 6.104998827045176e+00 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +967 3 6 0.0 6.104998827045176e+00 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +968 3 6 0.0 6.104998827045176e+00 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +969 3 6 0.0 6.104998827045176e+00 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +970 3 6 0.0 6.104998827045176e+00 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +971 3 6 0.0 6.104998827045176e+00 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +972 3 6 0.0 6.104998827045176e+00 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +973 3 6 0.0 6.104998827045176e+00 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +974 3 6 0.0 6.104998827045176e+00 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +975 3 6 0.0 6.104998827045176e+00 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +976 3 6 0.0 6.104998827045176e+00 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +977 3 6 0.0 6.104998827045176e+00 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +978 3 6 0.0 6.104998827045176e+00 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +979 3 6 0.0 1.017499804507529e+01 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +980 3 6 0.0 1.017499804507529e+01 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +981 3 6 0.0 1.017499804507529e+01 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +982 3 6 0.0 1.017499804507529e+01 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +983 3 6 0.0 1.017499804507529e+01 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +984 3 6 0.0 1.017499804507529e+01 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +985 3 6 0.0 1.017499804507529e+01 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +986 3 6 0.0 1.017499804507529e+01 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +987 3 6 0.0 1.017499804507529e+01 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +988 3 6 0.0 1.017499804507529e+01 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +989 3 6 0.0 1.017499804507529e+01 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +990 3 6 0.0 1.017499804507529e+01 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +991 3 6 0.0 1.017499804507529e+01 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +992 3 6 0.0 1.017499804507529e+01 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +993 3 6 0.0 1.017499804507529e+01 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +994 3 6 0.0 1.017499804507529e+01 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +995 3 6 0.0 1.017499804507529e+01 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +996 3 6 0.0 1.017499804507529e+01 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +997 3 6 0.0 1.017499804507529e+01 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +998 3 6 0.0 1.017499804507529e+01 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +999 3 6 0.0 1.017499804507529e+01 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +1000 3 6 0.0 1.017499804507529e+01 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +1001 3 6 0.0 1.017499804507529e+01 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +1002 3 6 0.0 1.017499804507529e+01 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +1003 3 6 0.0 1.017499804507529e+01 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +1004 3 6 0.0 1.017499804507529e+01 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +1005 3 6 0.0 1.017499804507529e+01 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +1006 3 6 0.0 1.017499804507529e+01 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +1007 3 6 0.0 1.017499804507529e+01 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +1008 3 6 0.0 1.017499804507529e+01 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +1009 3 6 0.0 1.017499804507529e+01 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +1010 3 6 0.0 1.017499804507529e+01 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +1011 3 6 0.0 1.017499804507529e+01 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +1012 3 6 0.0 1.017499804507529e+01 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +1013 3 6 0.0 1.017499804507529e+01 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +1014 3 6 0.0 1.017499804507529e+01 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +1015 3 6 0.0 1.017499804507529e+01 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +1016 3 6 0.0 1.017499804507529e+01 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +1017 3 6 0.0 1.017499804507529e+01 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +1018 3 6 0.0 1.017499804507529e+01 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +1019 3 6 0.0 1.017499804507529e+01 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +1020 3 6 0.0 1.017499804507529e+01 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +1021 3 6 0.0 1.017499804507529e+01 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +1022 3 6 0.0 1.017499804507529e+01 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +1023 3 6 0.0 1.017499804507529e+01 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +1024 3 6 0.0 1.424499726310541e+01 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +1025 3 6 0.0 1.424499726310541e+01 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +1026 3 6 0.0 1.424499726310541e+01 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +1027 3 6 0.0 1.424499726310541e+01 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +1028 3 6 0.0 1.424499726310541e+01 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +1029 3 6 0.0 1.424499726310541e+01 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +1030 3 6 0.0 1.424499726310541e+01 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +1031 3 6 0.0 1.424499726310541e+01 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +1032 3 6 0.0 1.424499726310541e+01 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +1033 3 6 0.0 1.424499726310541e+01 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +1034 3 6 0.0 1.424499726310541e+01 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +1035 3 6 0.0 1.424499726310541e+01 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +1036 3 6 0.0 1.424499726310541e+01 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +1037 3 6 0.0 1.424499726310541e+01 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +1038 3 6 0.0 1.424499726310541e+01 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +1039 3 6 0.0 1.424499726310541e+01 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +1040 3 6 0.0 1.424499726310541e+01 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +1041 3 6 0.0 1.424499726310541e+01 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +1042 3 6 0.0 1.424499726310541e+01 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +1043 3 6 0.0 1.424499726310541e+01 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +1044 3 6 0.0 1.424499726310541e+01 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +1045 3 6 0.0 1.424499726310541e+01 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +1046 3 6 0.0 1.424499726310541e+01 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +1047 3 6 0.0 1.424499726310541e+01 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +1048 3 6 0.0 1.424499726310541e+01 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +1049 3 6 0.0 1.424499726310541e+01 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +1050 3 6 0.0 1.424499726310541e+01 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +1051 3 6 0.0 1.424499726310541e+01 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +1052 3 6 0.0 1.424499726310541e+01 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +1053 3 6 0.0 1.424499726310541e+01 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +1054 3 6 0.0 1.424499726310541e+01 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +1055 3 6 0.0 1.424499726310541e+01 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +1056 3 6 0.0 1.424499726310541e+01 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +1057 3 6 0.0 1.424499726310541e+01 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +1058 3 6 0.0 1.424499726310541e+01 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +1059 3 6 0.0 1.424499726310541e+01 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +1060 3 6 0.0 1.424499726310541e+01 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +1061 3 6 0.0 1.424499726310541e+01 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +1062 3 6 0.0 1.424499726310541e+01 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +1063 3 6 0.0 1.424499726310541e+01 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +1064 3 6 0.0 1.424499726310541e+01 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +1065 3 6 0.0 1.424499726310541e+01 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +1066 3 6 0.0 1.424499726310541e+01 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +1067 3 6 0.0 1.424499726310541e+01 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +1068 3 6 0.0 1.424499726310541e+01 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +1069 3 6 0.0 1.831499648118844e+01 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +1070 3 6 0.0 1.831499648118844e+01 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +1071 3 6 0.0 1.831499648118844e+01 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +1072 3 6 0.0 1.831499648118844e+01 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +1073 3 6 0.0 1.831499648118844e+01 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +1074 3 6 0.0 1.831499648118844e+01 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +1075 3 6 0.0 1.831499648118844e+01 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +1076 3 6 0.0 1.831499648118844e+01 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +1077 3 6 0.0 1.831499648118844e+01 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +1078 3 6 0.0 1.831499648118844e+01 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +1079 3 6 0.0 1.831499648118844e+01 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +1080 3 6 0.0 1.831499648118844e+01 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +1081 3 6 0.0 1.831499648118844e+01 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +1082 3 6 0.0 1.831499648118844e+01 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +1083 3 6 0.0 1.831499648118844e+01 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +1084 3 6 0.0 1.831499648118844e+01 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +1085 3 6 0.0 1.831499648118844e+01 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +1086 3 6 0.0 1.831499648118844e+01 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +1087 3 6 0.0 1.831499648118844e+01 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +1088 3 6 0.0 1.831499648118844e+01 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +1089 3 6 0.0 1.831499648118844e+01 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +1090 3 6 0.0 1.831499648118844e+01 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +1091 3 6 0.0 1.831499648118844e+01 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +1092 3 6 0.0 1.831499648118844e+01 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +1093 3 6 0.0 1.831499648118844e+01 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +1094 3 6 0.0 1.831499648118844e+01 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +1095 3 6 0.0 1.831499648118844e+01 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +1096 3 6 0.0 1.831499648118844e+01 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +1097 3 6 0.0 1.831499648118844e+01 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +1098 3 6 0.0 1.831499648118844e+01 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +1099 3 6 0.0 1.831499648118844e+01 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +1100 3 6 0.0 1.831499648118844e+01 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +1101 3 6 0.0 1.831499648118844e+01 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +1102 3 6 0.0 1.831499648118844e+01 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +1103 3 6 0.0 1.831499648118844e+01 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +1104 3 6 0.0 1.831499648118844e+01 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +1105 3 6 0.0 1.831499648118844e+01 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +1106 3 6 0.0 1.831499648118844e+01 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +1107 3 6 0.0 1.831499648118844e+01 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +1108 3 6 0.0 1.831499648118844e+01 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +1109 3 6 0.0 1.831499648118844e+01 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +1110 3 6 0.0 1.831499648118844e+01 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +1111 3 6 0.0 1.831499648118844e+01 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +1112 3 6 0.0 1.831499648118844e+01 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +1113 3 6 0.0 1.831499648118844e+01 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +1114 3 6 0.0 2.238499569921856e+01 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +1115 3 6 0.0 2.238499569921856e+01 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +1116 3 6 0.0 2.238499569921856e+01 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +1117 3 6 0.0 2.238499569921856e+01 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +1118 3 6 0.0 2.238499569921856e+01 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +1119 3 6 0.0 2.238499569921856e+01 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +1120 3 6 0.0 2.238499569921856e+01 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +1121 3 6 0.0 2.238499569921856e+01 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +1122 3 6 0.0 2.238499569921856e+01 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +1123 3 6 0.0 2.238499569921856e+01 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +1124 3 6 0.0 2.238499569921856e+01 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +1125 3 6 0.0 2.238499569921856e+01 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +1126 3 6 0.0 2.238499569921856e+01 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +1127 3 6 0.0 2.238499569921856e+01 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +1128 3 6 0.0 2.238499569921856e+01 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +1129 3 6 0.0 2.238499569921856e+01 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +1130 3 6 0.0 2.238499569921856e+01 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +1131 3 6 0.0 2.238499569921856e+01 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +1132 3 6 0.0 2.238499569921856e+01 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +1133 3 6 0.0 2.238499569921856e+01 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +1134 3 6 0.0 2.238499569921856e+01 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +1135 3 6 0.0 2.238499569921856e+01 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +1136 3 6 0.0 2.238499569921856e+01 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +1137 3 6 0.0 2.238499569921856e+01 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +1138 3 6 0.0 2.238499569921856e+01 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +1139 3 6 0.0 2.238499569921856e+01 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +1140 3 6 0.0 2.238499569921856e+01 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +1141 3 6 0.0 2.238499569921856e+01 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +1142 3 6 0.0 2.238499569921856e+01 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +1143 3 6 0.0 2.238499569921856e+01 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +1144 3 6 0.0 2.238499569921856e+01 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +1145 3 6 0.0 2.238499569921856e+01 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +1146 3 6 0.0 2.238499569921856e+01 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +1147 3 6 0.0 2.238499569921856e+01 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +1148 3 6 0.0 2.238499569921856e+01 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +1149 3 6 0.0 2.238499569921856e+01 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +1150 3 6 0.0 2.238499569921856e+01 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +1151 3 6 0.0 2.238499569921856e+01 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +1152 3 6 0.0 2.238499569921856e+01 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +1153 3 6 0.0 2.238499569921856e+01 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +1154 3 6 0.0 2.238499569921856e+01 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +1155 3 6 0.0 2.238499569921856e+01 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +1156 3 6 0.0 2.238499569921856e+01 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +1157 3 6 0.0 2.238499569921856e+01 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +1158 3 6 0.0 2.238499569921856e+01 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +1159 3 6 0.0 2.645499491724868e+01 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +1160 3 6 0.0 2.645499491724868e+01 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +1161 3 6 0.0 2.645499491724868e+01 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +1162 3 6 0.0 2.645499491724868e+01 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +1163 3 6 0.0 2.645499491724868e+01 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +1164 3 6 0.0 2.645499491724868e+01 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +1165 3 6 0.0 2.645499491724868e+01 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +1166 3 6 0.0 2.645499491724868e+01 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +1167 3 6 0.0 2.645499491724868e+01 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +1168 3 6 0.0 2.645499491724868e+01 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +1169 3 6 0.0 2.645499491724868e+01 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +1170 3 6 0.0 2.645499491724868e+01 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +1171 3 6 0.0 2.645499491724868e+01 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +1172 3 6 0.0 2.645499491724868e+01 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +1173 3 6 0.0 2.645499491724868e+01 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +1174 3 6 0.0 2.645499491724868e+01 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +1175 3 6 0.0 2.645499491724868e+01 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +1176 3 6 0.0 2.645499491724868e+01 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +1177 3 6 0.0 2.645499491724868e+01 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +1178 3 6 0.0 2.645499491724868e+01 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +1179 3 6 0.0 2.645499491724868e+01 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +1180 3 6 0.0 2.645499491724868e+01 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +1181 3 6 0.0 2.645499491724868e+01 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +1182 3 6 0.0 2.645499491724868e+01 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +1183 3 6 0.0 2.645499491724868e+01 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +1184 3 6 0.0 2.645499491724868e+01 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +1185 3 6 0.0 2.645499491724868e+01 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +1186 3 6 0.0 2.645499491724868e+01 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +1187 3 6 0.0 2.645499491724868e+01 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +1188 3 6 0.0 2.645499491724868e+01 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +1189 3 6 0.0 2.645499491724868e+01 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +1190 3 6 0.0 2.645499491724868e+01 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +1191 3 6 0.0 2.645499491724868e+01 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +1192 3 6 0.0 2.645499491724868e+01 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +1193 3 6 0.0 2.645499491724868e+01 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +1194 3 6 0.0 2.645499491724868e+01 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +1195 3 6 0.0 2.645499491724868e+01 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +1196 3 6 0.0 2.645499491724868e+01 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +1197 3 6 0.0 2.645499491724868e+01 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +1198 3 6 0.0 2.645499491724868e+01 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +1199 3 6 0.0 2.645499491724868e+01 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +1200 3 6 0.0 2.645499491724868e+01 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +1201 3 6 0.0 2.645499491724868e+01 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +1202 3 6 0.0 2.645499491724868e+01 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +1203 3 6 0.0 2.645499491724868e+01 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +1204 3 6 0.0 3.052499413527880e+01 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +1205 3 6 0.0 3.052499413527880e+01 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +1206 3 6 0.0 3.052499413527880e+01 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +1207 3 6 0.0 3.052499413527880e+01 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +1208 3 6 0.0 3.052499413527880e+01 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +1209 3 6 0.0 3.052499413527880e+01 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +1210 3 6 0.0 3.052499413527880e+01 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +1211 3 6 0.0 3.052499413527880e+01 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +1212 3 6 0.0 3.052499413527880e+01 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +1213 3 6 0.0 3.052499413527880e+01 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +1214 3 6 0.0 3.052499413527880e+01 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +1215 3 6 0.0 3.052499413527880e+01 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +1216 3 6 0.0 3.052499413527880e+01 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +1217 3 6 0.0 3.052499413527880e+01 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +1218 3 6 0.0 3.052499413527880e+01 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +1219 3 6 0.0 3.052499413527880e+01 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +1220 3 6 0.0 3.052499413527880e+01 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +1221 3 6 0.0 3.052499413527880e+01 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +1222 3 6 0.0 3.052499413527880e+01 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +1223 3 6 0.0 3.052499413527880e+01 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +1224 3 6 0.0 3.052499413527880e+01 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +1225 3 6 0.0 3.052499413527880e+01 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +1226 3 6 0.0 3.052499413527880e+01 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +1227 3 6 0.0 3.052499413527880e+01 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +1228 3 6 0.0 3.052499413527880e+01 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +1229 3 6 0.0 3.052499413527880e+01 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +1230 3 6 0.0 3.052499413527880e+01 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +1231 3 6 0.0 3.052499413527880e+01 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +1232 3 6 0.0 3.052499413527880e+01 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +1233 3 6 0.0 3.052499413527880e+01 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +1234 3 6 0.0 3.052499413527880e+01 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +1235 3 6 0.0 3.052499413527880e+01 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +1236 3 6 0.0 3.052499413527880e+01 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +1237 3 6 0.0 3.052499413527880e+01 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +1238 3 6 0.0 3.052499413527880e+01 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +1239 3 6 0.0 3.052499413527880e+01 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +1240 3 6 0.0 3.052499413527880e+01 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +1241 3 6 0.0 3.052499413527880e+01 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +1242 3 6 0.0 3.052499413527880e+01 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +1243 3 6 0.0 3.052499413527880e+01 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +1244 3 6 0.0 3.052499413527880e+01 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +1245 3 6 0.0 3.052499413527880e+01 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +1246 3 6 0.0 3.052499413527880e+01 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +1247 3 6 0.0 3.052499413527880e+01 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +1248 3 6 0.0 3.052499413527880e+01 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +1249 3 6 0.0 3.459499335330892e+01 0.000000000000000e+00 5.945921715215388e+00 0 0 0 # Au1 +1250 3 6 0.0 3.459499335330892e+01 0.000000000000000e+00 1.001592093324545e+01 0 0 0 # Au1 +1251 3 6 0.0 3.459499335330892e+01 0.000000000000000e+00 1.408592015127561e+01 0 0 0 # Au1 +1252 3 6 0.0 3.459499335330892e+01 0.000000000000000e+00 1.815591936930555e+01 0 0 0 # Au1 +1253 3 6 0.0 3.459499335330892e+01 0.000000000000000e+00 2.222591858733583e+01 0 0 0 # Au1 +1254 3 6 0.0 3.459499335330892e+01 4.069999218035409e+00 5.945921715215388e+00 0 0 0 # Au1 +1255 3 6 0.0 3.459499335330892e+01 4.069999218035409e+00 1.001592093324545e+01 0 0 0 # Au1 +1256 3 6 0.0 3.459499335330892e+01 4.069999218035409e+00 1.408592015127561e+01 0 0 0 # Au1 +1257 3 6 0.0 3.459499335330892e+01 4.069999218035409e+00 1.815591936930555e+01 0 0 0 # Au1 +1258 3 6 0.0 3.459499335330892e+01 4.069999218035409e+00 2.222591858733583e+01 0 0 0 # Au1 +1259 3 6 0.0 3.459499335330892e+01 8.139998436060235e+00 5.945921715215388e+00 0 0 0 # Au1 +1260 3 6 0.0 3.459499335330892e+01 8.139998436060235e+00 1.001592093324545e+01 0 0 0 # Au1 +1261 3 6 0.0 3.459499335330892e+01 8.139998436060235e+00 1.408592015127561e+01 0 0 0 # Au1 +1262 3 6 0.0 3.459499335330892e+01 8.139998436060235e+00 1.815591936930555e+01 0 0 0 # Au1 +1263 3 6 0.0 3.459499335330892e+01 8.139998436060235e+00 2.222591858733583e+01 0 0 0 # Au1 +1264 3 6 0.0 3.459499335330892e+01 1.220999765409035e+01 5.945921715215388e+00 0 0 0 # Au1 +1265 3 6 0.0 3.459499335330892e+01 1.220999765409035e+01 1.001592093324545e+01 0 0 0 # Au1 +1266 3 6 0.0 3.459499335330892e+01 1.220999765409035e+01 1.408592015127561e+01 0 0 0 # Au1 +1267 3 6 0.0 3.459499335330892e+01 1.220999765409035e+01 1.815591936930555e+01 0 0 0 # Au1 +1268 3 6 0.0 3.459499335330892e+01 1.220999765409035e+01 2.222591858733583e+01 0 0 0 # Au1 +1269 3 6 0.0 3.459499335330892e+01 1.627999687217339e+01 5.945921715215388e+00 0 0 0 # Au1 +1270 3 6 0.0 3.459499335330892e+01 1.627999687217339e+01 1.001592093324545e+01 0 0 0 # Au1 +1271 3 6 0.0 3.459499335330892e+01 1.627999687217339e+01 1.408592015127561e+01 0 0 0 # Au1 +1272 3 6 0.0 3.459499335330892e+01 1.627999687217339e+01 1.815591936930555e+01 0 0 0 # Au1 +1273 3 6 0.0 3.459499335330892e+01 1.627999687217339e+01 2.222591858733583e+01 0 0 0 # Au1 +1274 3 6 0.0 3.459499335330892e+01 2.034999609020350e+01 5.945921715215388e+00 0 0 0 # Au1 +1275 3 6 0.0 3.459499335330892e+01 2.034999609020350e+01 1.001592093324545e+01 0 0 0 # Au1 +1276 3 6 0.0 3.459499335330892e+01 2.034999609020350e+01 1.408592015127561e+01 0 0 0 # Au1 +1277 3 6 0.0 3.459499335330892e+01 2.034999609020350e+01 1.815591936930555e+01 0 0 0 # Au1 +1278 3 6 0.0 3.459499335330892e+01 2.034999609020350e+01 2.222591858733583e+01 0 0 0 # Au1 +1279 3 6 0.0 3.459499335330892e+01 2.441999530823362e+01 5.945921715215388e+00 0 0 0 # Au1 +1280 3 6 0.0 3.459499335330892e+01 2.441999530823362e+01 1.001592093324545e+01 0 0 0 # Au1 +1281 3 6 0.0 3.459499335330892e+01 2.441999530823362e+01 1.408592015127561e+01 0 0 0 # Au1 +1282 3 6 0.0 3.459499335330892e+01 2.441999530823362e+01 1.815591936930555e+01 0 0 0 # Au1 +1283 3 6 0.0 3.459499335330892e+01 2.441999530823362e+01 2.222591858733583e+01 0 0 0 # Au1 +1284 3 6 0.0 3.459499335330892e+01 2.848999452626374e+01 5.945921715215388e+00 0 0 0 # Au1 +1285 3 6 0.0 3.459499335330892e+01 2.848999452626374e+01 1.001592093324545e+01 0 0 0 # Au1 +1286 3 6 0.0 3.459499335330892e+01 2.848999452626374e+01 1.408592015127561e+01 0 0 0 # Au1 +1287 3 6 0.0 3.459499335330892e+01 2.848999452626374e+01 1.815591936930555e+01 0 0 0 # Au1 +1288 3 6 0.0 3.459499335330892e+01 2.848999452626374e+01 2.222591858733583e+01 0 0 0 # Au1 +1289 3 6 0.0 3.459499335330892e+01 3.255999374429386e+01 5.945921715215388e+00 0 0 0 # Au1 +1290 3 6 0.0 3.459499335330892e+01 3.255999374429386e+01 1.001592093324545e+01 0 0 0 # Au1 +1291 3 6 0.0 3.459499335330892e+01 3.255999374429386e+01 1.408592015127561e+01 0 0 0 # Au1 +1292 3 6 0.0 3.459499335330892e+01 3.255999374429386e+01 1.815591936930555e+01 0 0 0 # Au1 +1293 3 6 0.0 3.459499335330892e+01 3.255999374429386e+01 2.222591858733583e+01 0 0 0 # Au1 +1294 3 6 0.0 2.034999609020351e+00 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1295 3 6 0.0 2.034999609020351e+00 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1296 3 6 0.0 2.034999609020351e+00 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1297 3 6 0.0 2.034999609020351e+00 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1298 3 6 0.0 2.034999609020351e+00 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1299 3 6 0.0 2.034999609020351e+00 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1300 3 6 0.0 2.034999609020351e+00 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1301 3 6 0.0 2.034999609020351e+00 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1302 3 6 0.0 2.034999609020351e+00 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1303 3 6 0.0 2.034999609020351e+00 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1304 3 6 0.0 2.034999609020351e+00 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1305 3 6 0.0 2.034999609020351e+00 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1306 3 6 0.0 2.034999609020351e+00 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1307 3 6 0.0 2.034999609020351e+00 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1308 3 6 0.0 2.034999609020351e+00 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1309 3 6 0.0 2.034999609020351e+00 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1310 3 6 0.0 2.034999609020351e+00 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1311 3 6 0.0 2.034999609020351e+00 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1312 3 6 0.0 2.034999609020351e+00 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1313 3 6 0.0 2.034999609020351e+00 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1314 3 6 0.0 2.034999609020351e+00 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1315 3 6 0.0 2.034999609020351e+00 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1316 3 6 0.0 2.034999609020351e+00 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1317 3 6 0.0 2.034999609020351e+00 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1318 3 6 0.0 2.034999609020351e+00 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1319 3 6 0.0 2.034999609020351e+00 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1320 3 6 0.0 2.034999609020351e+00 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1321 3 6 0.0 2.034999609020351e+00 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1322 3 6 0.0 2.034999609020351e+00 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1323 3 6 0.0 2.034999609020351e+00 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1324 3 6 0.0 2.034999609020351e+00 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1325 3 6 0.0 2.034999609020351e+00 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1326 3 6 0.0 2.034999609020351e+00 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1327 3 6 0.0 2.034999609020351e+00 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1328 3 6 0.0 2.034999609020351e+00 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1329 3 6 0.0 2.034999609020351e+00 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1330 3 6 0.0 2.034999609020351e+00 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1331 3 6 0.0 2.034999609020351e+00 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1332 3 6 0.0 2.034999609020351e+00 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1333 3 6 0.0 2.034999609020351e+00 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1334 3 6 0.0 2.034999609020351e+00 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1335 3 6 0.0 2.034999609020351e+00 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1336 3 6 0.0 2.034999609020351e+00 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1337 3 6 0.0 2.034999609020351e+00 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1338 3 6 0.0 2.034999609020351e+00 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1339 3 6 0.0 6.104998827045176e+00 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1340 3 6 0.0 6.104998827045176e+00 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1341 3 6 0.0 6.104998827045176e+00 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1342 3 6 0.0 6.104998827045176e+00 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1343 3 6 0.0 6.104998827045176e+00 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1344 3 6 0.0 6.104998827045176e+00 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1345 3 6 0.0 6.104998827045176e+00 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1346 3 6 0.0 6.104998827045176e+00 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1347 3 6 0.0 6.104998827045176e+00 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1348 3 6 0.0 6.104998827045176e+00 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1349 3 6 0.0 6.104998827045176e+00 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1350 3 6 0.0 6.104998827045176e+00 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1351 3 6 0.0 6.104998827045176e+00 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1352 3 6 0.0 6.104998827045176e+00 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1353 3 6 0.0 6.104998827045176e+00 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1354 3 6 0.0 6.104998827045176e+00 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1355 3 6 0.0 6.104998827045176e+00 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1356 3 6 0.0 6.104998827045176e+00 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1357 3 6 0.0 6.104998827045176e+00 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1358 3 6 0.0 6.104998827045176e+00 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1359 3 6 0.0 6.104998827045176e+00 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1360 3 6 0.0 6.104998827045176e+00 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1361 3 6 0.0 6.104998827045176e+00 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1362 3 6 0.0 6.104998827045176e+00 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1363 3 6 0.0 6.104998827045176e+00 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1364 3 6 0.0 6.104998827045176e+00 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1365 3 6 0.0 6.104998827045176e+00 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1366 3 6 0.0 6.104998827045176e+00 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1367 3 6 0.0 6.104998827045176e+00 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1368 3 6 0.0 6.104998827045176e+00 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1369 3 6 0.0 6.104998827045176e+00 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1370 3 6 0.0 6.104998827045176e+00 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1371 3 6 0.0 6.104998827045176e+00 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1372 3 6 0.0 6.104998827045176e+00 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1373 3 6 0.0 6.104998827045176e+00 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1374 3 6 0.0 6.104998827045176e+00 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1375 3 6 0.0 6.104998827045176e+00 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1376 3 6 0.0 6.104998827045176e+00 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1377 3 6 0.0 6.104998827045176e+00 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1378 3 6 0.0 6.104998827045176e+00 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1379 3 6 0.0 6.104998827045176e+00 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1380 3 6 0.0 6.104998827045176e+00 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1381 3 6 0.0 6.104998827045176e+00 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1382 3 6 0.0 6.104998827045176e+00 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1383 3 6 0.0 6.104998827045176e+00 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1384 3 6 0.0 1.017499804507529e+01 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1385 3 6 0.0 1.017499804507529e+01 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1386 3 6 0.0 1.017499804507529e+01 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1387 3 6 0.0 1.017499804507529e+01 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1388 3 6 0.0 1.017499804507529e+01 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1389 3 6 0.0 1.017499804507529e+01 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1390 3 6 0.0 1.017499804507529e+01 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1391 3 6 0.0 1.017499804507529e+01 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1392 3 6 0.0 1.017499804507529e+01 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1393 3 6 0.0 1.017499804507529e+01 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1394 3 6 0.0 1.017499804507529e+01 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1395 3 6 0.0 1.017499804507529e+01 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1396 3 6 0.0 1.017499804507529e+01 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1397 3 6 0.0 1.017499804507529e+01 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1398 3 6 0.0 1.017499804507529e+01 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1399 3 6 0.0 1.017499804507529e+01 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1400 3 6 0.0 1.017499804507529e+01 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1401 3 6 0.0 1.017499804507529e+01 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1402 3 6 0.0 1.017499804507529e+01 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1403 3 6 0.0 1.017499804507529e+01 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1404 3 6 0.0 1.017499804507529e+01 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1405 3 6 0.0 1.017499804507529e+01 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1406 3 6 0.0 1.017499804507529e+01 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1407 3 6 0.0 1.017499804507529e+01 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1408 3 6 0.0 1.017499804507529e+01 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1409 3 6 0.0 1.017499804507529e+01 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1410 3 6 0.0 1.017499804507529e+01 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1411 3 6 0.0 1.017499804507529e+01 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1412 3 6 0.0 1.017499804507529e+01 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1413 3 6 0.0 1.017499804507529e+01 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1414 3 6 0.0 1.017499804507529e+01 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1415 3 6 0.0 1.017499804507529e+01 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1416 3 6 0.0 1.017499804507529e+01 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1417 3 6 0.0 1.017499804507529e+01 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1418 3 6 0.0 1.017499804507529e+01 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1419 3 6 0.0 1.017499804507529e+01 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1420 3 6 0.0 1.017499804507529e+01 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1421 3 6 0.0 1.017499804507529e+01 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1422 3 6 0.0 1.017499804507529e+01 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1423 3 6 0.0 1.017499804507529e+01 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1424 3 6 0.0 1.017499804507529e+01 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1425 3 6 0.0 1.017499804507529e+01 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1426 3 6 0.0 1.017499804507529e+01 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1427 3 6 0.0 1.017499804507529e+01 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1428 3 6 0.0 1.017499804507529e+01 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1429 3 6 0.0 1.424499726310541e+01 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1430 3 6 0.0 1.424499726310541e+01 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1431 3 6 0.0 1.424499726310541e+01 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1432 3 6 0.0 1.424499726310541e+01 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1433 3 6 0.0 1.424499726310541e+01 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1434 3 6 0.0 1.424499726310541e+01 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1435 3 6 0.0 1.424499726310541e+01 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1436 3 6 0.0 1.424499726310541e+01 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1437 3 6 0.0 1.424499726310541e+01 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1438 3 6 0.0 1.424499726310541e+01 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1439 3 6 0.0 1.424499726310541e+01 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1440 3 6 0.0 1.424499726310541e+01 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1441 3 6 0.0 1.424499726310541e+01 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1442 3 6 0.0 1.424499726310541e+01 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1443 3 6 0.0 1.424499726310541e+01 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1444 3 6 0.0 1.424499726310541e+01 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1445 3 6 0.0 1.424499726310541e+01 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1446 3 6 0.0 1.424499726310541e+01 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1447 3 6 0.0 1.424499726310541e+01 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1448 3 6 0.0 1.424499726310541e+01 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1449 3 6 0.0 1.424499726310541e+01 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1450 3 6 0.0 1.424499726310541e+01 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1451 3 6 0.0 1.424499726310541e+01 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1452 3 6 0.0 1.424499726310541e+01 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1453 3 6 0.0 1.424499726310541e+01 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1454 3 6 0.0 1.424499726310541e+01 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1455 3 6 0.0 1.424499726310541e+01 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1456 3 6 0.0 1.424499726310541e+01 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1457 3 6 0.0 1.424499726310541e+01 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1458 3 6 0.0 1.424499726310541e+01 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1459 3 6 0.0 1.424499726310541e+01 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1460 3 6 0.0 1.424499726310541e+01 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1461 3 6 0.0 1.424499726310541e+01 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1462 3 6 0.0 1.424499726310541e+01 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1463 3 6 0.0 1.424499726310541e+01 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1464 3 6 0.0 1.424499726310541e+01 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1465 3 6 0.0 1.424499726310541e+01 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1466 3 6 0.0 1.424499726310541e+01 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1467 3 6 0.0 1.424499726310541e+01 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1468 3 6 0.0 1.424499726310541e+01 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1469 3 6 0.0 1.424499726310541e+01 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1470 3 6 0.0 1.424499726310541e+01 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1471 3 6 0.0 1.424499726310541e+01 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1472 3 6 0.0 1.424499726310541e+01 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1473 3 6 0.0 1.424499726310541e+01 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1474 3 6 0.0 1.831499648118844e+01 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1475 3 6 0.0 1.831499648118844e+01 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1476 3 6 0.0 1.831499648118844e+01 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1477 3 6 0.0 1.831499648118844e+01 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1478 3 6 0.0 1.831499648118844e+01 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1479 3 6 0.0 1.831499648118844e+01 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1480 3 6 0.0 1.831499648118844e+01 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1481 3 6 0.0 1.831499648118844e+01 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1482 3 6 0.0 1.831499648118844e+01 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1483 3 6 0.0 1.831499648118844e+01 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1484 3 6 0.0 1.831499648118844e+01 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1485 3 6 0.0 1.831499648118844e+01 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1486 3 6 0.0 1.831499648118844e+01 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1487 3 6 0.0 1.831499648118844e+01 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1488 3 6 0.0 1.831499648118844e+01 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1489 3 6 0.0 1.831499648118844e+01 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1490 3 6 0.0 1.831499648118844e+01 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1491 3 6 0.0 1.831499648118844e+01 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1492 3 6 0.0 1.831499648118844e+01 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1493 3 6 0.0 1.831499648118844e+01 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1494 3 6 0.0 1.831499648118844e+01 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1495 3 6 0.0 1.831499648118844e+01 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1496 3 6 0.0 1.831499648118844e+01 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1497 3 6 0.0 1.831499648118844e+01 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1498 3 6 0.0 1.831499648118844e+01 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1499 3 6 0.0 1.831499648118844e+01 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1500 3 6 0.0 1.831499648118844e+01 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1501 3 6 0.0 1.831499648118844e+01 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1502 3 6 0.0 1.831499648118844e+01 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1503 3 6 0.0 1.831499648118844e+01 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1504 3 6 0.0 1.831499648118844e+01 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1505 3 6 0.0 1.831499648118844e+01 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1506 3 6 0.0 1.831499648118844e+01 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1507 3 6 0.0 1.831499648118844e+01 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1508 3 6 0.0 1.831499648118844e+01 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1509 3 6 0.0 1.831499648118844e+01 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1510 3 6 0.0 1.831499648118844e+01 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1511 3 6 0.0 1.831499648118844e+01 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1512 3 6 0.0 1.831499648118844e+01 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1513 3 6 0.0 1.831499648118844e+01 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1514 3 6 0.0 1.831499648118844e+01 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1515 3 6 0.0 1.831499648118844e+01 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1516 3 6 0.0 1.831499648118844e+01 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1517 3 6 0.0 1.831499648118844e+01 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1518 3 6 0.0 1.831499648118844e+01 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1519 3 6 0.0 2.238499569921856e+01 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1520 3 6 0.0 2.238499569921856e+01 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1521 3 6 0.0 2.238499569921856e+01 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1522 3 6 0.0 2.238499569921856e+01 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1523 3 6 0.0 2.238499569921856e+01 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1524 3 6 0.0 2.238499569921856e+01 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1525 3 6 0.0 2.238499569921856e+01 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1526 3 6 0.0 2.238499569921856e+01 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1527 3 6 0.0 2.238499569921856e+01 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1528 3 6 0.0 2.238499569921856e+01 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1529 3 6 0.0 2.238499569921856e+01 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1530 3 6 0.0 2.238499569921856e+01 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1531 3 6 0.0 2.238499569921856e+01 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1532 3 6 0.0 2.238499569921856e+01 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1533 3 6 0.0 2.238499569921856e+01 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1534 3 6 0.0 2.238499569921856e+01 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1535 3 6 0.0 2.238499569921856e+01 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1536 3 6 0.0 2.238499569921856e+01 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1537 3 6 0.0 2.238499569921856e+01 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1538 3 6 0.0 2.238499569921856e+01 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1539 3 6 0.0 2.238499569921856e+01 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1540 3 6 0.0 2.238499569921856e+01 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1541 3 6 0.0 2.238499569921856e+01 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1542 3 6 0.0 2.238499569921856e+01 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1543 3 6 0.0 2.238499569921856e+01 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1544 3 6 0.0 2.238499569921856e+01 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1545 3 6 0.0 2.238499569921856e+01 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1546 3 6 0.0 2.238499569921856e+01 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1547 3 6 0.0 2.238499569921856e+01 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1548 3 6 0.0 2.238499569921856e+01 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1549 3 6 0.0 2.238499569921856e+01 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1550 3 6 0.0 2.238499569921856e+01 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1551 3 6 0.0 2.238499569921856e+01 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1552 3 6 0.0 2.238499569921856e+01 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1553 3 6 0.0 2.238499569921856e+01 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1554 3 6 0.0 2.238499569921856e+01 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1555 3 6 0.0 2.238499569921856e+01 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1556 3 6 0.0 2.238499569921856e+01 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1557 3 6 0.0 2.238499569921856e+01 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1558 3 6 0.0 2.238499569921856e+01 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1559 3 6 0.0 2.238499569921856e+01 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1560 3 6 0.0 2.238499569921856e+01 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1561 3 6 0.0 2.238499569921856e+01 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1562 3 6 0.0 2.238499569921856e+01 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1563 3 6 0.0 2.238499569921856e+01 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1564 3 6 0.0 2.645499491724868e+01 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1565 3 6 0.0 2.645499491724868e+01 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1566 3 6 0.0 2.645499491724868e+01 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1567 3 6 0.0 2.645499491724868e+01 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1568 3 6 0.0 2.645499491724868e+01 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1569 3 6 0.0 2.645499491724868e+01 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1570 3 6 0.0 2.645499491724868e+01 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1571 3 6 0.0 2.645499491724868e+01 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1572 3 6 0.0 2.645499491724868e+01 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1573 3 6 0.0 2.645499491724868e+01 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1574 3 6 0.0 2.645499491724868e+01 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1575 3 6 0.0 2.645499491724868e+01 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1576 3 6 0.0 2.645499491724868e+01 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1577 3 6 0.0 2.645499491724868e+01 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1578 3 6 0.0 2.645499491724868e+01 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1579 3 6 0.0 2.645499491724868e+01 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1580 3 6 0.0 2.645499491724868e+01 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1581 3 6 0.0 2.645499491724868e+01 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1582 3 6 0.0 2.645499491724868e+01 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1583 3 6 0.0 2.645499491724868e+01 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1584 3 6 0.0 2.645499491724868e+01 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1585 3 6 0.0 2.645499491724868e+01 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1586 3 6 0.0 2.645499491724868e+01 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1587 3 6 0.0 2.645499491724868e+01 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1588 3 6 0.0 2.645499491724868e+01 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1589 3 6 0.0 2.645499491724868e+01 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1590 3 6 0.0 2.645499491724868e+01 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1591 3 6 0.0 2.645499491724868e+01 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1592 3 6 0.0 2.645499491724868e+01 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1593 3 6 0.0 2.645499491724868e+01 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1594 3 6 0.0 2.645499491724868e+01 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1595 3 6 0.0 2.645499491724868e+01 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1596 3 6 0.0 2.645499491724868e+01 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1597 3 6 0.0 2.645499491724868e+01 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1598 3 6 0.0 2.645499491724868e+01 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1599 3 6 0.0 2.645499491724868e+01 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1600 3 6 0.0 2.645499491724868e+01 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1601 3 6 0.0 2.645499491724868e+01 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1602 3 6 0.0 2.645499491724868e+01 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1603 3 6 0.0 2.645499491724868e+01 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1604 3 6 0.0 2.645499491724868e+01 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1605 3 6 0.0 2.645499491724868e+01 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1606 3 6 0.0 2.645499491724868e+01 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1607 3 6 0.0 2.645499491724868e+01 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1608 3 6 0.0 2.645499491724868e+01 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1609 3 6 0.0 3.052499413527880e+01 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1610 3 6 0.0 3.052499413527880e+01 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1611 3 6 0.0 3.052499413527880e+01 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1612 3 6 0.0 3.052499413527880e+01 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1613 3 6 0.0 3.052499413527880e+01 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1614 3 6 0.0 3.052499413527880e+01 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1615 3 6 0.0 3.052499413527880e+01 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1616 3 6 0.0 3.052499413527880e+01 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1617 3 6 0.0 3.052499413527880e+01 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1618 3 6 0.0 3.052499413527880e+01 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1619 3 6 0.0 3.052499413527880e+01 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1620 3 6 0.0 3.052499413527880e+01 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1621 3 6 0.0 3.052499413527880e+01 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1622 3 6 0.0 3.052499413527880e+01 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1623 3 6 0.0 3.052499413527880e+01 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1624 3 6 0.0 3.052499413527880e+01 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1625 3 6 0.0 3.052499413527880e+01 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1626 3 6 0.0 3.052499413527880e+01 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1627 3 6 0.0 3.052499413527880e+01 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1628 3 6 0.0 3.052499413527880e+01 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1629 3 6 0.0 3.052499413527880e+01 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1630 3 6 0.0 3.052499413527880e+01 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1631 3 6 0.0 3.052499413527880e+01 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1632 3 6 0.0 3.052499413527880e+01 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1633 3 6 0.0 3.052499413527880e+01 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1634 3 6 0.0 3.052499413527880e+01 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1635 3 6 0.0 3.052499413527880e+01 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1636 3 6 0.0 3.052499413527880e+01 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1637 3 6 0.0 3.052499413527880e+01 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1638 3 6 0.0 3.052499413527880e+01 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1639 3 6 0.0 3.052499413527880e+01 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1640 3 6 0.0 3.052499413527880e+01 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1641 3 6 0.0 3.052499413527880e+01 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1642 3 6 0.0 3.052499413527880e+01 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1643 3 6 0.0 3.052499413527880e+01 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1644 3 6 0.0 3.052499413527880e+01 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1645 3 6 0.0 3.052499413527880e+01 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1646 3 6 0.0 3.052499413527880e+01 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1647 3 6 0.0 3.052499413527880e+01 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1648 3 6 0.0 3.052499413527880e+01 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1649 3 6 0.0 3.052499413527880e+01 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1650 3 6 0.0 3.052499413527880e+01 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1651 3 6 0.0 3.052499413527880e+01 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1652 3 6 0.0 3.052499413527880e+01 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1653 3 6 0.0 3.052499413527880e+01 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1654 3 6 0.0 3.459499335330892e+01 2.034999609020351e+00 3.910922106147262e+00 0 0 0 # Au1 +1655 3 6 0.0 3.459499335330892e+01 2.034999609020351e+00 7.980921324230533e+00 0 0 0 # Au1 +1656 3 6 0.0 3.459499335330892e+01 2.034999609020351e+00 1.205092054226046e+01 0 0 0 # Au1 +1657 3 6 0.0 3.459499335330892e+01 2.034999609020351e+00 1.612091976029062e+01 0 0 0 # Au1 +1658 3 6 0.0 3.459499335330892e+01 2.034999609020351e+00 2.019091897832090e+01 0 0 0 # Au1 +1659 3 6 0.0 3.459499335330892e+01 6.104998827045176e+00 3.910922106147262e+00 0 0 0 # Au1 +1660 3 6 0.0 3.459499335330892e+01 6.104998827045176e+00 7.980921324230533e+00 0 0 0 # Au1 +1661 3 6 0.0 3.459499335330892e+01 6.104998827045176e+00 1.205092054226046e+01 0 0 0 # Au1 +1662 3 6 0.0 3.459499335330892e+01 6.104998827045176e+00 1.612091976029062e+01 0 0 0 # Au1 +1663 3 6 0.0 3.459499335330892e+01 6.104998827045176e+00 2.019091897832090e+01 0 0 0 # Au1 +1664 3 6 0.0 3.459499335330892e+01 1.017499804507529e+01 3.910922106147262e+00 0 0 0 # Au1 +1665 3 6 0.0 3.459499335330892e+01 1.017499804507529e+01 7.980921324230533e+00 0 0 0 # Au1 +1666 3 6 0.0 3.459499335330892e+01 1.017499804507529e+01 1.205092054226046e+01 0 0 0 # Au1 +1667 3 6 0.0 3.459499335330892e+01 1.017499804507529e+01 1.612091976029062e+01 0 0 0 # Au1 +1668 3 6 0.0 3.459499335330892e+01 1.017499804507529e+01 2.019091897832090e+01 0 0 0 # Au1 +1669 3 6 0.0 3.459499335330892e+01 1.424499726310541e+01 3.910922106147262e+00 0 0 0 # Au1 +1670 3 6 0.0 3.459499335330892e+01 1.424499726310541e+01 7.980921324230533e+00 0 0 0 # Au1 +1671 3 6 0.0 3.459499335330892e+01 1.424499726310541e+01 1.205092054226046e+01 0 0 0 # Au1 +1672 3 6 0.0 3.459499335330892e+01 1.424499726310541e+01 1.612091976029062e+01 0 0 0 # Au1 +1673 3 6 0.0 3.459499335330892e+01 1.424499726310541e+01 2.019091897832090e+01 0 0 0 # Au1 +1674 3 6 0.0 3.459499335330892e+01 1.831499648118844e+01 3.910922106147262e+00 0 0 0 # Au1 +1675 3 6 0.0 3.459499335330892e+01 1.831499648118844e+01 7.980921324230533e+00 0 0 0 # Au1 +1676 3 6 0.0 3.459499335330892e+01 1.831499648118844e+01 1.205092054226046e+01 0 0 0 # Au1 +1677 3 6 0.0 3.459499335330892e+01 1.831499648118844e+01 1.612091976029062e+01 0 0 0 # Au1 +1678 3 6 0.0 3.459499335330892e+01 1.831499648118844e+01 2.019091897832090e+01 0 0 0 # Au1 +1679 3 6 0.0 3.459499335330892e+01 2.238499569921856e+01 3.910922106147262e+00 0 0 0 # Au1 +1680 3 6 0.0 3.459499335330892e+01 2.238499569921856e+01 7.980921324230533e+00 0 0 0 # Au1 +1681 3 6 0.0 3.459499335330892e+01 2.238499569921856e+01 1.205092054226046e+01 0 0 0 # Au1 +1682 3 6 0.0 3.459499335330892e+01 2.238499569921856e+01 1.612091976029062e+01 0 0 0 # Au1 +1683 3 6 0.0 3.459499335330892e+01 2.238499569921856e+01 2.019091897832090e+01 0 0 0 # Au1 +1684 3 6 0.0 3.459499335330892e+01 2.645499491724868e+01 3.910922106147262e+00 0 0 0 # Au1 +1685 3 6 0.0 3.459499335330892e+01 2.645499491724868e+01 7.980921324230533e+00 0 0 0 # Au1 +1686 3 6 0.0 3.459499335330892e+01 2.645499491724868e+01 1.205092054226046e+01 0 0 0 # Au1 +1687 3 6 0.0 3.459499335330892e+01 2.645499491724868e+01 1.612091976029062e+01 0 0 0 # Au1 +1688 3 6 0.0 3.459499335330892e+01 2.645499491724868e+01 2.019091897832090e+01 0 0 0 # Au1 +1689 3 6 0.0 3.459499335330892e+01 3.052499413527880e+01 3.910922106147262e+00 0 0 0 # Au1 +1690 3 6 0.0 3.459499335330892e+01 3.052499413527880e+01 7.980921324230533e+00 0 0 0 # Au1 +1691 3 6 0.0 3.459499335330892e+01 3.052499413527880e+01 1.205092054226046e+01 0 0 0 # Au1 +1692 3 6 0.0 3.459499335330892e+01 3.052499413527880e+01 1.612091976029062e+01 0 0 0 # Au1 +1693 3 6 0.0 3.459499335330892e+01 3.052499413527880e+01 2.019091897832090e+01 0 0 0 # Au1 +1694 3 6 0.0 3.459499335330892e+01 3.459499335330892e+01 3.910922106147262e+00 0 0 0 # Au1 +1695 3 6 0.0 3.459499335330892e+01 3.459499335330892e+01 7.980921324230533e+00 0 0 0 # Au1 +1696 3 6 0.0 3.459499335330892e+01 3.459499335330892e+01 1.205092054226046e+01 0 0 0 # Au1 +1697 3 6 0.0 3.459499335330892e+01 3.459499335330892e+01 1.612091976029062e+01 0 0 0 # Au1 +1698 3 6 0.0 3.459499335330892e+01 3.459499335330892e+01 2.019091897832090e+01 0 0 0 # Au1 +1699 4 7 0.0 0.000000000000000e+00 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +1700 4 7 0.0 0.000000000000000e+00 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +1701 4 7 0.0 0.000000000000000e+00 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +1702 4 7 0.0 0.000000000000000e+00 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +1703 4 7 0.0 0.000000000000000e+00 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +1704 4 7 0.0 0.000000000000000e+00 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +1705 4 7 0.0 0.000000000000000e+00 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +1706 4 7 0.0 0.000000000000000e+00 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +1707 4 7 0.0 0.000000000000000e+00 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +1708 4 7 0.0 0.000000000000000e+00 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +1709 4 7 0.0 0.000000000000000e+00 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +1710 4 7 0.0 0.000000000000000e+00 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +1711 4 7 0.0 0.000000000000000e+00 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +1712 4 7 0.0 0.000000000000000e+00 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +1713 4 7 0.0 0.000000000000000e+00 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +1714 4 7 0.0 0.000000000000000e+00 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +1715 4 7 0.0 0.000000000000000e+00 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +1716 4 7 0.0 0.000000000000000e+00 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +1717 4 7 0.0 0.000000000000000e+00 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +1718 4 7 0.0 0.000000000000000e+00 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +1719 4 7 0.0 0.000000000000000e+00 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +1720 4 7 0.0 0.000000000000000e+00 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +1721 4 7 0.0 0.000000000000000e+00 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +1722 4 7 0.0 0.000000000000000e+00 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +1723 4 7 0.0 0.000000000000000e+00 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +1724 4 7 0.0 0.000000000000000e+00 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +1725 4 7 0.0 0.000000000000000e+00 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +1726 4 7 0.0 0.000000000000000e+00 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +1727 4 7 0.0 0.000000000000000e+00 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +1728 4 7 0.0 0.000000000000000e+00 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +1729 4 7 0.0 0.000000000000000e+00 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +1730 4 7 0.0 0.000000000000000e+00 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +1731 4 7 0.0 0.000000000000000e+00 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +1732 4 7 0.0 0.000000000000000e+00 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +1733 4 7 0.0 0.000000000000000e+00 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +1734 4 7 0.0 0.000000000000000e+00 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +1735 4 7 0.0 0.000000000000000e+00 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +1736 4 7 0.0 0.000000000000000e+00 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +1737 4 7 0.0 0.000000000000000e+00 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +1738 4 7 0.0 0.000000000000000e+00 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +1739 4 7 0.0 0.000000000000000e+00 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +1740 4 7 0.0 0.000000000000000e+00 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +1741 4 7 0.0 0.000000000000000e+00 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +1742 4 7 0.0 0.000000000000000e+00 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +1743 4 7 0.0 0.000000000000000e+00 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +1744 4 7 0.0 4.069999218035409e+00 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +1745 4 7 0.0 4.069999218035409e+00 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +1746 4 7 0.0 4.069999218035409e+00 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +1747 4 7 0.0 4.069999218035409e+00 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +1748 4 7 0.0 4.069999218035409e+00 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +1749 4 7 0.0 4.069999218035409e+00 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +1750 4 7 0.0 4.069999218035409e+00 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +1751 4 7 0.0 4.069999218035409e+00 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +1752 4 7 0.0 4.069999218035409e+00 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +1753 4 7 0.0 4.069999218035409e+00 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +1754 4 7 0.0 4.069999218035409e+00 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +1755 4 7 0.0 4.069999218035409e+00 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +1756 4 7 0.0 4.069999218035409e+00 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +1757 4 7 0.0 4.069999218035409e+00 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +1758 4 7 0.0 4.069999218035409e+00 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +1759 4 7 0.0 4.069999218035409e+00 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +1760 4 7 0.0 4.069999218035409e+00 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +1761 4 7 0.0 4.069999218035409e+00 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +1762 4 7 0.0 4.069999218035409e+00 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +1763 4 7 0.0 4.069999218035409e+00 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +1764 4 7 0.0 4.069999218035409e+00 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +1765 4 7 0.0 4.069999218035409e+00 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +1766 4 7 0.0 4.069999218035409e+00 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +1767 4 7 0.0 4.069999218035409e+00 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +1768 4 7 0.0 4.069999218035409e+00 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +1769 4 7 0.0 4.069999218035409e+00 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +1770 4 7 0.0 4.069999218035409e+00 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +1771 4 7 0.0 4.069999218035409e+00 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +1772 4 7 0.0 4.069999218035409e+00 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +1773 4 7 0.0 4.069999218035409e+00 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +1774 4 7 0.0 4.069999218035409e+00 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +1775 4 7 0.0 4.069999218035409e+00 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +1776 4 7 0.0 4.069999218035409e+00 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +1777 4 7 0.0 4.069999218035409e+00 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +1778 4 7 0.0 4.069999218035409e+00 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +1779 4 7 0.0 4.069999218035409e+00 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +1780 4 7 0.0 4.069999218035409e+00 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +1781 4 7 0.0 4.069999218035409e+00 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +1782 4 7 0.0 4.069999218035409e+00 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +1783 4 7 0.0 4.069999218035409e+00 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +1784 4 7 0.0 4.069999218035409e+00 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +1785 4 7 0.0 4.069999218035409e+00 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +1786 4 7 0.0 4.069999218035409e+00 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +1787 4 7 0.0 4.069999218035409e+00 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +1788 4 7 0.0 4.069999218035409e+00 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +1789 4 7 0.0 8.139998436060235e+00 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +1790 4 7 0.0 8.139998436060235e+00 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +1791 4 7 0.0 8.139998436060235e+00 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +1792 4 7 0.0 8.139998436060235e+00 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +1793 4 7 0.0 8.139998436060235e+00 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +1794 4 7 0.0 8.139998436060235e+00 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +1795 4 7 0.0 8.139998436060235e+00 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +1796 4 7 0.0 8.139998436060235e+00 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +1797 4 7 0.0 8.139998436060235e+00 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +1798 4 7 0.0 8.139998436060235e+00 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +1799 4 7 0.0 8.139998436060235e+00 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +1800 4 7 0.0 8.139998436060235e+00 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +1801 4 7 0.0 8.139998436060235e+00 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +1802 4 7 0.0 8.139998436060235e+00 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +1803 4 7 0.0 8.139998436060235e+00 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +1804 4 7 0.0 8.139998436060235e+00 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +1805 4 7 0.0 8.139998436060235e+00 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +1806 4 7 0.0 8.139998436060235e+00 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +1807 4 7 0.0 8.139998436060235e+00 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +1808 4 7 0.0 8.139998436060235e+00 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +1809 4 7 0.0 8.139998436060235e+00 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +1810 4 7 0.0 8.139998436060235e+00 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +1811 4 7 0.0 8.139998436060235e+00 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +1812 4 7 0.0 8.139998436060235e+00 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +1813 4 7 0.0 8.139998436060235e+00 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +1814 4 7 0.0 8.139998436060235e+00 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +1815 4 7 0.0 8.139998436060235e+00 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +1816 4 7 0.0 8.139998436060235e+00 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +1817 4 7 0.0 8.139998436060235e+00 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +1818 4 7 0.0 8.139998436060235e+00 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +1819 4 7 0.0 8.139998436060235e+00 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +1820 4 7 0.0 8.139998436060235e+00 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +1821 4 7 0.0 8.139998436060235e+00 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +1822 4 7 0.0 8.139998436060235e+00 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +1823 4 7 0.0 8.139998436060235e+00 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +1824 4 7 0.0 8.139998436060235e+00 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +1825 4 7 0.0 8.139998436060235e+00 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +1826 4 7 0.0 8.139998436060235e+00 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +1827 4 7 0.0 8.139998436060235e+00 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +1828 4 7 0.0 8.139998436060235e+00 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +1829 4 7 0.0 8.139998436060235e+00 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +1830 4 7 0.0 8.139998436060235e+00 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +1831 4 7 0.0 8.139998436060235e+00 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +1832 4 7 0.0 8.139998436060235e+00 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +1833 4 7 0.0 8.139998436060235e+00 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +1834 4 7 0.0 1.220999765409035e+01 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +1835 4 7 0.0 1.220999765409035e+01 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +1836 4 7 0.0 1.220999765409035e+01 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +1837 4 7 0.0 1.220999765409035e+01 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +1838 4 7 0.0 1.220999765409035e+01 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +1839 4 7 0.0 1.220999765409035e+01 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +1840 4 7 0.0 1.220999765409035e+01 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +1841 4 7 0.0 1.220999765409035e+01 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +1842 4 7 0.0 1.220999765409035e+01 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +1843 4 7 0.0 1.220999765409035e+01 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +1844 4 7 0.0 1.220999765409035e+01 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +1845 4 7 0.0 1.220999765409035e+01 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +1846 4 7 0.0 1.220999765409035e+01 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +1847 4 7 0.0 1.220999765409035e+01 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +1848 4 7 0.0 1.220999765409035e+01 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +1849 4 7 0.0 1.220999765409035e+01 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +1850 4 7 0.0 1.220999765409035e+01 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +1851 4 7 0.0 1.220999765409035e+01 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +1852 4 7 0.0 1.220999765409035e+01 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +1853 4 7 0.0 1.220999765409035e+01 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +1854 4 7 0.0 1.220999765409035e+01 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +1855 4 7 0.0 1.220999765409035e+01 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +1856 4 7 0.0 1.220999765409035e+01 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +1857 4 7 0.0 1.220999765409035e+01 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +1858 4 7 0.0 1.220999765409035e+01 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +1859 4 7 0.0 1.220999765409035e+01 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +1860 4 7 0.0 1.220999765409035e+01 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +1861 4 7 0.0 1.220999765409035e+01 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +1862 4 7 0.0 1.220999765409035e+01 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +1863 4 7 0.0 1.220999765409035e+01 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +1864 4 7 0.0 1.220999765409035e+01 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +1865 4 7 0.0 1.220999765409035e+01 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +1866 4 7 0.0 1.220999765409035e+01 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +1867 4 7 0.0 1.220999765409035e+01 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +1868 4 7 0.0 1.220999765409035e+01 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +1869 4 7 0.0 1.220999765409035e+01 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +1870 4 7 0.0 1.220999765409035e+01 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +1871 4 7 0.0 1.220999765409035e+01 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +1872 4 7 0.0 1.220999765409035e+01 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +1873 4 7 0.0 1.220999765409035e+01 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +1874 4 7 0.0 1.220999765409035e+01 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +1875 4 7 0.0 1.220999765409035e+01 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +1876 4 7 0.0 1.220999765409035e+01 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +1877 4 7 0.0 1.220999765409035e+01 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +1878 4 7 0.0 1.220999765409035e+01 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +1879 4 7 0.0 1.627999687217339e+01 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +1880 4 7 0.0 1.627999687217339e+01 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +1881 4 7 0.0 1.627999687217339e+01 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +1882 4 7 0.0 1.627999687217339e+01 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +1883 4 7 0.0 1.627999687217339e+01 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +1884 4 7 0.0 1.627999687217339e+01 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +1885 4 7 0.0 1.627999687217339e+01 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +1886 4 7 0.0 1.627999687217339e+01 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +1887 4 7 0.0 1.627999687217339e+01 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +1888 4 7 0.0 1.627999687217339e+01 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +1889 4 7 0.0 1.627999687217339e+01 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +1890 4 7 0.0 1.627999687217339e+01 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +1891 4 7 0.0 1.627999687217339e+01 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +1892 4 7 0.0 1.627999687217339e+01 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +1893 4 7 0.0 1.627999687217339e+01 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +1894 4 7 0.0 1.627999687217339e+01 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +1895 4 7 0.0 1.627999687217339e+01 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +1896 4 7 0.0 1.627999687217339e+01 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +1897 4 7 0.0 1.627999687217339e+01 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +1898 4 7 0.0 1.627999687217339e+01 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +1899 4 7 0.0 1.627999687217339e+01 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +1900 4 7 0.0 1.627999687217339e+01 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +1901 4 7 0.0 1.627999687217339e+01 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +1902 4 7 0.0 1.627999687217339e+01 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +1903 4 7 0.0 1.627999687217339e+01 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +1904 4 7 0.0 1.627999687217339e+01 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +1905 4 7 0.0 1.627999687217339e+01 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +1906 4 7 0.0 1.627999687217339e+01 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +1907 4 7 0.0 1.627999687217339e+01 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +1908 4 7 0.0 1.627999687217339e+01 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +1909 4 7 0.0 1.627999687217339e+01 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +1910 4 7 0.0 1.627999687217339e+01 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +1911 4 7 0.0 1.627999687217339e+01 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +1912 4 7 0.0 1.627999687217339e+01 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +1913 4 7 0.0 1.627999687217339e+01 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +1914 4 7 0.0 1.627999687217339e+01 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +1915 4 7 0.0 1.627999687217339e+01 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +1916 4 7 0.0 1.627999687217339e+01 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +1917 4 7 0.0 1.627999687217339e+01 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +1918 4 7 0.0 1.627999687217339e+01 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +1919 4 7 0.0 1.627999687217339e+01 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +1920 4 7 0.0 1.627999687217339e+01 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +1921 4 7 0.0 1.627999687217339e+01 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +1922 4 7 0.0 1.627999687217339e+01 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +1923 4 7 0.0 1.627999687217339e+01 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +1924 4 7 0.0 2.034999609020350e+01 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +1925 4 7 0.0 2.034999609020350e+01 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +1926 4 7 0.0 2.034999609020350e+01 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +1927 4 7 0.0 2.034999609020350e+01 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +1928 4 7 0.0 2.034999609020350e+01 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +1929 4 7 0.0 2.034999609020350e+01 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +1930 4 7 0.0 2.034999609020350e+01 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +1931 4 7 0.0 2.034999609020350e+01 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +1932 4 7 0.0 2.034999609020350e+01 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +1933 4 7 0.0 2.034999609020350e+01 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +1934 4 7 0.0 2.034999609020350e+01 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +1935 4 7 0.0 2.034999609020350e+01 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +1936 4 7 0.0 2.034999609020350e+01 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +1937 4 7 0.0 2.034999609020350e+01 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +1938 4 7 0.0 2.034999609020350e+01 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +1939 4 7 0.0 2.034999609020350e+01 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +1940 4 7 0.0 2.034999609020350e+01 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +1941 4 7 0.0 2.034999609020350e+01 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +1942 4 7 0.0 2.034999609020350e+01 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +1943 4 7 0.0 2.034999609020350e+01 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +1944 4 7 0.0 2.034999609020350e+01 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +1945 4 7 0.0 2.034999609020350e+01 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +1946 4 7 0.0 2.034999609020350e+01 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +1947 4 7 0.0 2.034999609020350e+01 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +1948 4 7 0.0 2.034999609020350e+01 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +1949 4 7 0.0 2.034999609020350e+01 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +1950 4 7 0.0 2.034999609020350e+01 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +1951 4 7 0.0 2.034999609020350e+01 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +1952 4 7 0.0 2.034999609020350e+01 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +1953 4 7 0.0 2.034999609020350e+01 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +1954 4 7 0.0 2.034999609020350e+01 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +1955 4 7 0.0 2.034999609020350e+01 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +1956 4 7 0.0 2.034999609020350e+01 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +1957 4 7 0.0 2.034999609020350e+01 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +1958 4 7 0.0 2.034999609020350e+01 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +1959 4 7 0.0 2.034999609020350e+01 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +1960 4 7 0.0 2.034999609020350e+01 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +1961 4 7 0.0 2.034999609020350e+01 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +1962 4 7 0.0 2.034999609020350e+01 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +1963 4 7 0.0 2.034999609020350e+01 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +1964 4 7 0.0 2.034999609020350e+01 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +1965 4 7 0.0 2.034999609020350e+01 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +1966 4 7 0.0 2.034999609020350e+01 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +1967 4 7 0.0 2.034999609020350e+01 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +1968 4 7 0.0 2.034999609020350e+01 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +1969 4 7 0.0 2.441999530823362e+01 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +1970 4 7 0.0 2.441999530823362e+01 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +1971 4 7 0.0 2.441999530823362e+01 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +1972 4 7 0.0 2.441999530823362e+01 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +1973 4 7 0.0 2.441999530823362e+01 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +1974 4 7 0.0 2.441999530823362e+01 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +1975 4 7 0.0 2.441999530823362e+01 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +1976 4 7 0.0 2.441999530823362e+01 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +1977 4 7 0.0 2.441999530823362e+01 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +1978 4 7 0.0 2.441999530823362e+01 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +1979 4 7 0.0 2.441999530823362e+01 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +1980 4 7 0.0 2.441999530823362e+01 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +1981 4 7 0.0 2.441999530823362e+01 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +1982 4 7 0.0 2.441999530823362e+01 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +1983 4 7 0.0 2.441999530823362e+01 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +1984 4 7 0.0 2.441999530823362e+01 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +1985 4 7 0.0 2.441999530823362e+01 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +1986 4 7 0.0 2.441999530823362e+01 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +1987 4 7 0.0 2.441999530823362e+01 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +1988 4 7 0.0 2.441999530823362e+01 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +1989 4 7 0.0 2.441999530823362e+01 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +1990 4 7 0.0 2.441999530823362e+01 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +1991 4 7 0.0 2.441999530823362e+01 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +1992 4 7 0.0 2.441999530823362e+01 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +1993 4 7 0.0 2.441999530823362e+01 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +1994 4 7 0.0 2.441999530823362e+01 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +1995 4 7 0.0 2.441999530823362e+01 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +1996 4 7 0.0 2.441999530823362e+01 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +1997 4 7 0.0 2.441999530823362e+01 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +1998 4 7 0.0 2.441999530823362e+01 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +1999 4 7 0.0 2.441999530823362e+01 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +2000 4 7 0.0 2.441999530823362e+01 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +2001 4 7 0.0 2.441999530823362e+01 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +2002 4 7 0.0 2.441999530823362e+01 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +2003 4 7 0.0 2.441999530823362e+01 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +2004 4 7 0.0 2.441999530823362e+01 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +2005 4 7 0.0 2.441999530823362e+01 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +2006 4 7 0.0 2.441999530823362e+01 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +2007 4 7 0.0 2.441999530823362e+01 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +2008 4 7 0.0 2.441999530823362e+01 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +2009 4 7 0.0 2.441999530823362e+01 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +2010 4 7 0.0 2.441999530823362e+01 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +2011 4 7 0.0 2.441999530823362e+01 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +2012 4 7 0.0 2.441999530823362e+01 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +2013 4 7 0.0 2.441999530823362e+01 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +2014 4 7 0.0 2.848999452626374e+01 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +2015 4 7 0.0 2.848999452626374e+01 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +2016 4 7 0.0 2.848999452626374e+01 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +2017 4 7 0.0 2.848999452626374e+01 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +2018 4 7 0.0 2.848999452626374e+01 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +2019 4 7 0.0 2.848999452626374e+01 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +2020 4 7 0.0 2.848999452626374e+01 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +2021 4 7 0.0 2.848999452626374e+01 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +2022 4 7 0.0 2.848999452626374e+01 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +2023 4 7 0.0 2.848999452626374e+01 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +2024 4 7 0.0 2.848999452626374e+01 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +2025 4 7 0.0 2.848999452626374e+01 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +2026 4 7 0.0 2.848999452626374e+01 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +2027 4 7 0.0 2.848999452626374e+01 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +2028 4 7 0.0 2.848999452626374e+01 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +2029 4 7 0.0 2.848999452626374e+01 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +2030 4 7 0.0 2.848999452626374e+01 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +2031 4 7 0.0 2.848999452626374e+01 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +2032 4 7 0.0 2.848999452626374e+01 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +2033 4 7 0.0 2.848999452626374e+01 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +2034 4 7 0.0 2.848999452626374e+01 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +2035 4 7 0.0 2.848999452626374e+01 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +2036 4 7 0.0 2.848999452626374e+01 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +2037 4 7 0.0 2.848999452626374e+01 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +2038 4 7 0.0 2.848999452626374e+01 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +2039 4 7 0.0 2.848999452626374e+01 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +2040 4 7 0.0 2.848999452626374e+01 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +2041 4 7 0.0 2.848999452626374e+01 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +2042 4 7 0.0 2.848999452626374e+01 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +2043 4 7 0.0 2.848999452626374e+01 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +2044 4 7 0.0 2.848999452626374e+01 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +2045 4 7 0.0 2.848999452626374e+01 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +2046 4 7 0.0 2.848999452626374e+01 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +2047 4 7 0.0 2.848999452626374e+01 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +2048 4 7 0.0 2.848999452626374e+01 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +2049 4 7 0.0 2.848999452626374e+01 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +2050 4 7 0.0 2.848999452626374e+01 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +2051 4 7 0.0 2.848999452626374e+01 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +2052 4 7 0.0 2.848999452626374e+01 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +2053 4 7 0.0 2.848999452626374e+01 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +2054 4 7 0.0 2.848999452626374e+01 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +2055 4 7 0.0 2.848999452626374e+01 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +2056 4 7 0.0 2.848999452626374e+01 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +2057 4 7 0.0 2.848999452626374e+01 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +2058 4 7 0.0 2.848999452626374e+01 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +2059 4 7 0.0 3.255999374429386e+01 0.000000000000000e+00 7.289497921241001e+01 0 0 0 # Au2 +2060 4 7 0.0 3.255999374429386e+01 0.000000000000000e+00 7.696497843065227e+01 0 0 0 # Au2 +2061 4 7 0.0 3.255999374429386e+01 0.000000000000000e+00 8.103497764836736e+01 0 0 0 # Au2 +2062 4 7 0.0 3.255999374429386e+01 0.000000000000000e+00 8.510497686660909e+01 0 0 0 # Au2 +2063 4 7 0.0 3.255999374429386e+01 0.000000000000000e+00 8.917497608485083e+01 0 0 0 # Au2 +2064 4 7 0.0 3.255999374429386e+01 4.069999218035409e+00 7.289497921241001e+01 0 0 0 # Au2 +2065 4 7 0.0 3.255999374429386e+01 4.069999218035409e+00 7.696497843065227e+01 0 0 0 # Au2 +2066 4 7 0.0 3.255999374429386e+01 4.069999218035409e+00 8.103497764836736e+01 0 0 0 # Au2 +2067 4 7 0.0 3.255999374429386e+01 4.069999218035409e+00 8.510497686660909e+01 0 0 0 # Au2 +2068 4 7 0.0 3.255999374429386e+01 4.069999218035409e+00 8.917497608485083e+01 0 0 0 # Au2 +2069 4 7 0.0 3.255999374429386e+01 8.139998436060235e+00 7.289497921241001e+01 0 0 0 # Au2 +2070 4 7 0.0 3.255999374429386e+01 8.139998436060235e+00 7.696497843065227e+01 0 0 0 # Au2 +2071 4 7 0.0 3.255999374429386e+01 8.139998436060235e+00 8.103497764836736e+01 0 0 0 # Au2 +2072 4 7 0.0 3.255999374429386e+01 8.139998436060235e+00 8.510497686660909e+01 0 0 0 # Au2 +2073 4 7 0.0 3.255999374429386e+01 8.139998436060235e+00 8.917497608485083e+01 0 0 0 # Au2 +2074 4 7 0.0 3.255999374429386e+01 1.220999765409035e+01 7.289497921241001e+01 0 0 0 # Au2 +2075 4 7 0.0 3.255999374429386e+01 1.220999765409035e+01 7.696497843065227e+01 0 0 0 # Au2 +2076 4 7 0.0 3.255999374429386e+01 1.220999765409035e+01 8.103497764836736e+01 0 0 0 # Au2 +2077 4 7 0.0 3.255999374429386e+01 1.220999765409035e+01 8.510497686660909e+01 0 0 0 # Au2 +2078 4 7 0.0 3.255999374429386e+01 1.220999765409035e+01 8.917497608485083e+01 0 0 0 # Au2 +2079 4 7 0.0 3.255999374429386e+01 1.627999687217339e+01 7.289497921241001e+01 0 0 0 # Au2 +2080 4 7 0.0 3.255999374429386e+01 1.627999687217339e+01 7.696497843065227e+01 0 0 0 # Au2 +2081 4 7 0.0 3.255999374429386e+01 1.627999687217339e+01 8.103497764836736e+01 0 0 0 # Au2 +2082 4 7 0.0 3.255999374429386e+01 1.627999687217339e+01 8.510497686660909e+01 0 0 0 # Au2 +2083 4 7 0.0 3.255999374429386e+01 1.627999687217339e+01 8.917497608485083e+01 0 0 0 # Au2 +2084 4 7 0.0 3.255999374429386e+01 2.034999609020350e+01 7.289497921241001e+01 0 0 0 # Au2 +2085 4 7 0.0 3.255999374429386e+01 2.034999609020350e+01 7.696497843065227e+01 0 0 0 # Au2 +2086 4 7 0.0 3.255999374429386e+01 2.034999609020350e+01 8.103497764836736e+01 0 0 0 # Au2 +2087 4 7 0.0 3.255999374429386e+01 2.034999609020350e+01 8.510497686660909e+01 0 0 0 # Au2 +2088 4 7 0.0 3.255999374429386e+01 2.034999609020350e+01 8.917497608485083e+01 0 0 0 # Au2 +2089 4 7 0.0 3.255999374429386e+01 2.441999530823362e+01 7.289497921241001e+01 0 0 0 # Au2 +2090 4 7 0.0 3.255999374429386e+01 2.441999530823362e+01 7.696497843065227e+01 0 0 0 # Au2 +2091 4 7 0.0 3.255999374429386e+01 2.441999530823362e+01 8.103497764836736e+01 0 0 0 # Au2 +2092 4 7 0.0 3.255999374429386e+01 2.441999530823362e+01 8.510497686660909e+01 0 0 0 # Au2 +2093 4 7 0.0 3.255999374429386e+01 2.441999530823362e+01 8.917497608485083e+01 0 0 0 # Au2 +2094 4 7 0.0 3.255999374429386e+01 2.848999452626374e+01 7.289497921241001e+01 0 0 0 # Au2 +2095 4 7 0.0 3.255999374429386e+01 2.848999452626374e+01 7.696497843065227e+01 0 0 0 # Au2 +2096 4 7 0.0 3.255999374429386e+01 2.848999452626374e+01 8.103497764836736e+01 0 0 0 # Au2 +2097 4 7 0.0 3.255999374429386e+01 2.848999452626374e+01 8.510497686660909e+01 0 0 0 # Au2 +2098 4 7 0.0 3.255999374429386e+01 2.848999452626374e+01 8.917497608485083e+01 0 0 0 # Au2 +2099 4 7 0.0 3.255999374429386e+01 3.255999374429386e+01 7.289497921241001e+01 0 0 0 # Au2 +2100 4 7 0.0 3.255999374429386e+01 3.255999374429386e+01 7.696497843065227e+01 0 0 0 # Au2 +2101 4 7 0.0 3.255999374429386e+01 3.255999374429386e+01 8.103497764836736e+01 0 0 0 # Au2 +2102 4 7 0.0 3.255999374429386e+01 3.255999374429386e+01 8.510497686660909e+01 0 0 0 # Au2 +2103 4 7 0.0 3.255999374429386e+01 3.255999374429386e+01 8.917497608485083e+01 0 0 0 # Au2 +2104 4 7 0.0 0.000000000000000e+00 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2105 4 7 0.0 0.000000000000000e+00 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2106 4 7 0.0 0.000000000000000e+00 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2107 4 7 0.0 0.000000000000000e+00 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2108 4 7 0.0 0.000000000000000e+00 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2109 4 7 0.0 0.000000000000000e+00 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2110 4 7 0.0 0.000000000000000e+00 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2111 4 7 0.0 0.000000000000000e+00 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2112 4 7 0.0 0.000000000000000e+00 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2113 4 7 0.0 0.000000000000000e+00 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2114 4 7 0.0 0.000000000000000e+00 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2115 4 7 0.0 0.000000000000000e+00 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2116 4 7 0.0 0.000000000000000e+00 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2117 4 7 0.0 0.000000000000000e+00 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2118 4 7 0.0 0.000000000000000e+00 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2119 4 7 0.0 0.000000000000000e+00 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2120 4 7 0.0 0.000000000000000e+00 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2121 4 7 0.0 0.000000000000000e+00 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2122 4 7 0.0 0.000000000000000e+00 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2123 4 7 0.0 0.000000000000000e+00 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2124 4 7 0.0 0.000000000000000e+00 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2125 4 7 0.0 0.000000000000000e+00 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2126 4 7 0.0 0.000000000000000e+00 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2127 4 7 0.0 0.000000000000000e+00 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2128 4 7 0.0 0.000000000000000e+00 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2129 4 7 0.0 0.000000000000000e+00 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2130 4 7 0.0 0.000000000000000e+00 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2131 4 7 0.0 0.000000000000000e+00 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2132 4 7 0.0 0.000000000000000e+00 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2133 4 7 0.0 0.000000000000000e+00 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2134 4 7 0.0 0.000000000000000e+00 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2135 4 7 0.0 0.000000000000000e+00 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2136 4 7 0.0 0.000000000000000e+00 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2137 4 7 0.0 0.000000000000000e+00 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2138 4 7 0.0 0.000000000000000e+00 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2139 4 7 0.0 0.000000000000000e+00 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2140 4 7 0.0 0.000000000000000e+00 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2141 4 7 0.0 0.000000000000000e+00 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2142 4 7 0.0 0.000000000000000e+00 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2143 4 7 0.0 0.000000000000000e+00 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2144 4 7 0.0 0.000000000000000e+00 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2145 4 7 0.0 0.000000000000000e+00 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2146 4 7 0.0 0.000000000000000e+00 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2147 4 7 0.0 0.000000000000000e+00 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2148 4 7 0.0 0.000000000000000e+00 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2149 4 7 0.0 4.069999218035409e+00 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2150 4 7 0.0 4.069999218035409e+00 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2151 4 7 0.0 4.069999218035409e+00 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2152 4 7 0.0 4.069999218035409e+00 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2153 4 7 0.0 4.069999218035409e+00 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2154 4 7 0.0 4.069999218035409e+00 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2155 4 7 0.0 4.069999218035409e+00 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2156 4 7 0.0 4.069999218035409e+00 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2157 4 7 0.0 4.069999218035409e+00 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2158 4 7 0.0 4.069999218035409e+00 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2159 4 7 0.0 4.069999218035409e+00 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2160 4 7 0.0 4.069999218035409e+00 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2161 4 7 0.0 4.069999218035409e+00 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2162 4 7 0.0 4.069999218035409e+00 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2163 4 7 0.0 4.069999218035409e+00 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2164 4 7 0.0 4.069999218035409e+00 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2165 4 7 0.0 4.069999218035409e+00 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2166 4 7 0.0 4.069999218035409e+00 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2167 4 7 0.0 4.069999218035409e+00 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2168 4 7 0.0 4.069999218035409e+00 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2169 4 7 0.0 4.069999218035409e+00 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2170 4 7 0.0 4.069999218035409e+00 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2171 4 7 0.0 4.069999218035409e+00 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2172 4 7 0.0 4.069999218035409e+00 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2173 4 7 0.0 4.069999218035409e+00 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2174 4 7 0.0 4.069999218035409e+00 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2175 4 7 0.0 4.069999218035409e+00 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2176 4 7 0.0 4.069999218035409e+00 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2177 4 7 0.0 4.069999218035409e+00 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2178 4 7 0.0 4.069999218035409e+00 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2179 4 7 0.0 4.069999218035409e+00 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2180 4 7 0.0 4.069999218035409e+00 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2181 4 7 0.0 4.069999218035409e+00 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2182 4 7 0.0 4.069999218035409e+00 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2183 4 7 0.0 4.069999218035409e+00 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2184 4 7 0.0 4.069999218035409e+00 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2185 4 7 0.0 4.069999218035409e+00 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2186 4 7 0.0 4.069999218035409e+00 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2187 4 7 0.0 4.069999218035409e+00 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2188 4 7 0.0 4.069999218035409e+00 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2189 4 7 0.0 4.069999218035409e+00 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2190 4 7 0.0 4.069999218035409e+00 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2191 4 7 0.0 4.069999218035409e+00 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2192 4 7 0.0 4.069999218035409e+00 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2193 4 7 0.0 4.069999218035409e+00 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2194 4 7 0.0 8.139998436060235e+00 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2195 4 7 0.0 8.139998436060235e+00 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2196 4 7 0.0 8.139998436060235e+00 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2197 4 7 0.0 8.139998436060235e+00 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2198 4 7 0.0 8.139998436060235e+00 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2199 4 7 0.0 8.139998436060235e+00 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2200 4 7 0.0 8.139998436060235e+00 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2201 4 7 0.0 8.139998436060235e+00 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2202 4 7 0.0 8.139998436060235e+00 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2203 4 7 0.0 8.139998436060235e+00 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2204 4 7 0.0 8.139998436060235e+00 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2205 4 7 0.0 8.139998436060235e+00 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2206 4 7 0.0 8.139998436060235e+00 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2207 4 7 0.0 8.139998436060235e+00 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2208 4 7 0.0 8.139998436060235e+00 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2209 4 7 0.0 8.139998436060235e+00 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2210 4 7 0.0 8.139998436060235e+00 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2211 4 7 0.0 8.139998436060235e+00 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2212 4 7 0.0 8.139998436060235e+00 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2213 4 7 0.0 8.139998436060235e+00 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2214 4 7 0.0 8.139998436060235e+00 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2215 4 7 0.0 8.139998436060235e+00 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2216 4 7 0.0 8.139998436060235e+00 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2217 4 7 0.0 8.139998436060235e+00 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2218 4 7 0.0 8.139998436060235e+00 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2219 4 7 0.0 8.139998436060235e+00 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2220 4 7 0.0 8.139998436060235e+00 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2221 4 7 0.0 8.139998436060235e+00 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2222 4 7 0.0 8.139998436060235e+00 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2223 4 7 0.0 8.139998436060235e+00 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2224 4 7 0.0 8.139998436060235e+00 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2225 4 7 0.0 8.139998436060235e+00 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2226 4 7 0.0 8.139998436060235e+00 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2227 4 7 0.0 8.139998436060235e+00 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2228 4 7 0.0 8.139998436060235e+00 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2229 4 7 0.0 8.139998436060235e+00 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2230 4 7 0.0 8.139998436060235e+00 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2231 4 7 0.0 8.139998436060235e+00 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2232 4 7 0.0 8.139998436060235e+00 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2233 4 7 0.0 8.139998436060235e+00 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2234 4 7 0.0 8.139998436060235e+00 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2235 4 7 0.0 8.139998436060235e+00 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2236 4 7 0.0 8.139998436060235e+00 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2237 4 7 0.0 8.139998436060235e+00 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2238 4 7 0.0 8.139998436060235e+00 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2239 4 7 0.0 1.220999765409035e+01 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2240 4 7 0.0 1.220999765409035e+01 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2241 4 7 0.0 1.220999765409035e+01 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2242 4 7 0.0 1.220999765409035e+01 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2243 4 7 0.0 1.220999765409035e+01 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2244 4 7 0.0 1.220999765409035e+01 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2245 4 7 0.0 1.220999765409035e+01 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2246 4 7 0.0 1.220999765409035e+01 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2247 4 7 0.0 1.220999765409035e+01 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2248 4 7 0.0 1.220999765409035e+01 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2249 4 7 0.0 1.220999765409035e+01 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2250 4 7 0.0 1.220999765409035e+01 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2251 4 7 0.0 1.220999765409035e+01 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2252 4 7 0.0 1.220999765409035e+01 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2253 4 7 0.0 1.220999765409035e+01 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2254 4 7 0.0 1.220999765409035e+01 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2255 4 7 0.0 1.220999765409035e+01 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2256 4 7 0.0 1.220999765409035e+01 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2257 4 7 0.0 1.220999765409035e+01 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2258 4 7 0.0 1.220999765409035e+01 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2259 4 7 0.0 1.220999765409035e+01 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2260 4 7 0.0 1.220999765409035e+01 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2261 4 7 0.0 1.220999765409035e+01 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2262 4 7 0.0 1.220999765409035e+01 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2263 4 7 0.0 1.220999765409035e+01 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2264 4 7 0.0 1.220999765409035e+01 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2265 4 7 0.0 1.220999765409035e+01 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2266 4 7 0.0 1.220999765409035e+01 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2267 4 7 0.0 1.220999765409035e+01 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2268 4 7 0.0 1.220999765409035e+01 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2269 4 7 0.0 1.220999765409035e+01 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2270 4 7 0.0 1.220999765409035e+01 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2271 4 7 0.0 1.220999765409035e+01 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2272 4 7 0.0 1.220999765409035e+01 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2273 4 7 0.0 1.220999765409035e+01 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2274 4 7 0.0 1.220999765409035e+01 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2275 4 7 0.0 1.220999765409035e+01 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2276 4 7 0.0 1.220999765409035e+01 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2277 4 7 0.0 1.220999765409035e+01 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2278 4 7 0.0 1.220999765409035e+01 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2279 4 7 0.0 1.220999765409035e+01 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2280 4 7 0.0 1.220999765409035e+01 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2281 4 7 0.0 1.220999765409035e+01 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2282 4 7 0.0 1.220999765409035e+01 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2283 4 7 0.0 1.220999765409035e+01 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2284 4 7 0.0 1.627999687217339e+01 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2285 4 7 0.0 1.627999687217339e+01 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2286 4 7 0.0 1.627999687217339e+01 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2287 4 7 0.0 1.627999687217339e+01 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2288 4 7 0.0 1.627999687217339e+01 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2289 4 7 0.0 1.627999687217339e+01 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2290 4 7 0.0 1.627999687217339e+01 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2291 4 7 0.0 1.627999687217339e+01 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2292 4 7 0.0 1.627999687217339e+01 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2293 4 7 0.0 1.627999687217339e+01 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2294 4 7 0.0 1.627999687217339e+01 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2295 4 7 0.0 1.627999687217339e+01 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2296 4 7 0.0 1.627999687217339e+01 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2297 4 7 0.0 1.627999687217339e+01 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2298 4 7 0.0 1.627999687217339e+01 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2299 4 7 0.0 1.627999687217339e+01 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2300 4 7 0.0 1.627999687217339e+01 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2301 4 7 0.0 1.627999687217339e+01 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2302 4 7 0.0 1.627999687217339e+01 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2303 4 7 0.0 1.627999687217339e+01 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2304 4 7 0.0 1.627999687217339e+01 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2305 4 7 0.0 1.627999687217339e+01 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2306 4 7 0.0 1.627999687217339e+01 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2307 4 7 0.0 1.627999687217339e+01 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2308 4 7 0.0 1.627999687217339e+01 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2309 4 7 0.0 1.627999687217339e+01 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2310 4 7 0.0 1.627999687217339e+01 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2311 4 7 0.0 1.627999687217339e+01 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2312 4 7 0.0 1.627999687217339e+01 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2313 4 7 0.0 1.627999687217339e+01 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2314 4 7 0.0 1.627999687217339e+01 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2315 4 7 0.0 1.627999687217339e+01 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2316 4 7 0.0 1.627999687217339e+01 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2317 4 7 0.0 1.627999687217339e+01 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2318 4 7 0.0 1.627999687217339e+01 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2319 4 7 0.0 1.627999687217339e+01 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2320 4 7 0.0 1.627999687217339e+01 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2321 4 7 0.0 1.627999687217339e+01 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2322 4 7 0.0 1.627999687217339e+01 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2323 4 7 0.0 1.627999687217339e+01 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2324 4 7 0.0 1.627999687217339e+01 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2325 4 7 0.0 1.627999687217339e+01 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2326 4 7 0.0 1.627999687217339e+01 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2327 4 7 0.0 1.627999687217339e+01 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2328 4 7 0.0 1.627999687217339e+01 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2329 4 7 0.0 2.034999609020350e+01 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2330 4 7 0.0 2.034999609020350e+01 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2331 4 7 0.0 2.034999609020350e+01 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2332 4 7 0.0 2.034999609020350e+01 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2333 4 7 0.0 2.034999609020350e+01 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2334 4 7 0.0 2.034999609020350e+01 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2335 4 7 0.0 2.034999609020350e+01 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2336 4 7 0.0 2.034999609020350e+01 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2337 4 7 0.0 2.034999609020350e+01 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2338 4 7 0.0 2.034999609020350e+01 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2339 4 7 0.0 2.034999609020350e+01 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2340 4 7 0.0 2.034999609020350e+01 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2341 4 7 0.0 2.034999609020350e+01 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2342 4 7 0.0 2.034999609020350e+01 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2343 4 7 0.0 2.034999609020350e+01 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2344 4 7 0.0 2.034999609020350e+01 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2345 4 7 0.0 2.034999609020350e+01 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2346 4 7 0.0 2.034999609020350e+01 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2347 4 7 0.0 2.034999609020350e+01 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2348 4 7 0.0 2.034999609020350e+01 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2349 4 7 0.0 2.034999609020350e+01 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2350 4 7 0.0 2.034999609020350e+01 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2351 4 7 0.0 2.034999609020350e+01 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2352 4 7 0.0 2.034999609020350e+01 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2353 4 7 0.0 2.034999609020350e+01 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2354 4 7 0.0 2.034999609020350e+01 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2355 4 7 0.0 2.034999609020350e+01 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2356 4 7 0.0 2.034999609020350e+01 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2357 4 7 0.0 2.034999609020350e+01 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2358 4 7 0.0 2.034999609020350e+01 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2359 4 7 0.0 2.034999609020350e+01 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2360 4 7 0.0 2.034999609020350e+01 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2361 4 7 0.0 2.034999609020350e+01 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2362 4 7 0.0 2.034999609020350e+01 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2363 4 7 0.0 2.034999609020350e+01 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2364 4 7 0.0 2.034999609020350e+01 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2365 4 7 0.0 2.034999609020350e+01 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2366 4 7 0.0 2.034999609020350e+01 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2367 4 7 0.0 2.034999609020350e+01 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2368 4 7 0.0 2.034999609020350e+01 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2369 4 7 0.0 2.034999609020350e+01 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2370 4 7 0.0 2.034999609020350e+01 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2371 4 7 0.0 2.034999609020350e+01 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2372 4 7 0.0 2.034999609020350e+01 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2373 4 7 0.0 2.034999609020350e+01 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2374 4 7 0.0 2.441999530823362e+01 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2375 4 7 0.0 2.441999530823362e+01 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2376 4 7 0.0 2.441999530823362e+01 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2377 4 7 0.0 2.441999530823362e+01 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2378 4 7 0.0 2.441999530823362e+01 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2379 4 7 0.0 2.441999530823362e+01 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2380 4 7 0.0 2.441999530823362e+01 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2381 4 7 0.0 2.441999530823362e+01 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2382 4 7 0.0 2.441999530823362e+01 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2383 4 7 0.0 2.441999530823362e+01 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2384 4 7 0.0 2.441999530823362e+01 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2385 4 7 0.0 2.441999530823362e+01 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2386 4 7 0.0 2.441999530823362e+01 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2387 4 7 0.0 2.441999530823362e+01 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2388 4 7 0.0 2.441999530823362e+01 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2389 4 7 0.0 2.441999530823362e+01 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2390 4 7 0.0 2.441999530823362e+01 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2391 4 7 0.0 2.441999530823362e+01 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2392 4 7 0.0 2.441999530823362e+01 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2393 4 7 0.0 2.441999530823362e+01 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2394 4 7 0.0 2.441999530823362e+01 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2395 4 7 0.0 2.441999530823362e+01 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2396 4 7 0.0 2.441999530823362e+01 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2397 4 7 0.0 2.441999530823362e+01 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2398 4 7 0.0 2.441999530823362e+01 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2399 4 7 0.0 2.441999530823362e+01 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2400 4 7 0.0 2.441999530823362e+01 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2401 4 7 0.0 2.441999530823362e+01 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2402 4 7 0.0 2.441999530823362e+01 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2403 4 7 0.0 2.441999530823362e+01 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2404 4 7 0.0 2.441999530823362e+01 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2405 4 7 0.0 2.441999530823362e+01 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2406 4 7 0.0 2.441999530823362e+01 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2407 4 7 0.0 2.441999530823362e+01 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2408 4 7 0.0 2.441999530823362e+01 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2409 4 7 0.0 2.441999530823362e+01 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2410 4 7 0.0 2.441999530823362e+01 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2411 4 7 0.0 2.441999530823362e+01 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2412 4 7 0.0 2.441999530823362e+01 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2413 4 7 0.0 2.441999530823362e+01 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2414 4 7 0.0 2.441999530823362e+01 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2415 4 7 0.0 2.441999530823362e+01 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2416 4 7 0.0 2.441999530823362e+01 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2417 4 7 0.0 2.441999530823362e+01 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2418 4 7 0.0 2.441999530823362e+01 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2419 4 7 0.0 2.848999452626374e+01 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2420 4 7 0.0 2.848999452626374e+01 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2421 4 7 0.0 2.848999452626374e+01 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2422 4 7 0.0 2.848999452626374e+01 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2423 4 7 0.0 2.848999452626374e+01 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2424 4 7 0.0 2.848999452626374e+01 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2425 4 7 0.0 2.848999452626374e+01 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2426 4 7 0.0 2.848999452626374e+01 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2427 4 7 0.0 2.848999452626374e+01 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2428 4 7 0.0 2.848999452626374e+01 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2429 4 7 0.0 2.848999452626374e+01 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2430 4 7 0.0 2.848999452626374e+01 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2431 4 7 0.0 2.848999452626374e+01 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2432 4 7 0.0 2.848999452626374e+01 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2433 4 7 0.0 2.848999452626374e+01 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2434 4 7 0.0 2.848999452626374e+01 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2435 4 7 0.0 2.848999452626374e+01 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2436 4 7 0.0 2.848999452626374e+01 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2437 4 7 0.0 2.848999452626374e+01 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2438 4 7 0.0 2.848999452626374e+01 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2439 4 7 0.0 2.848999452626374e+01 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2440 4 7 0.0 2.848999452626374e+01 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2441 4 7 0.0 2.848999452626374e+01 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2442 4 7 0.0 2.848999452626374e+01 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2443 4 7 0.0 2.848999452626374e+01 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2444 4 7 0.0 2.848999452626374e+01 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2445 4 7 0.0 2.848999452626374e+01 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2446 4 7 0.0 2.848999452626374e+01 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2447 4 7 0.0 2.848999452626374e+01 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2448 4 7 0.0 2.848999452626374e+01 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2449 4 7 0.0 2.848999452626374e+01 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2450 4 7 0.0 2.848999452626374e+01 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2451 4 7 0.0 2.848999452626374e+01 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2452 4 7 0.0 2.848999452626374e+01 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2453 4 7 0.0 2.848999452626374e+01 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2454 4 7 0.0 2.848999452626374e+01 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2455 4 7 0.0 2.848999452626374e+01 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2456 4 7 0.0 2.848999452626374e+01 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2457 4 7 0.0 2.848999452626374e+01 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2458 4 7 0.0 2.848999452626374e+01 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2459 4 7 0.0 2.848999452626374e+01 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2460 4 7 0.0 2.848999452626374e+01 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2461 4 7 0.0 2.848999452626374e+01 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2462 4 7 0.0 2.848999452626374e+01 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2463 4 7 0.0 2.848999452626374e+01 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2464 4 7 0.0 3.255999374429386e+01 2.034999609020351e+00 7.492997882179569e+01 0 0 0 # Au2 +2465 4 7 0.0 3.255999374429386e+01 2.034999609020351e+00 7.899997803950676e+01 0 0 0 # Au2 +2466 4 7 0.0 3.255999374429386e+01 2.034999609020351e+00 8.306997725775278e+01 0 0 0 # Au2 +2467 4 7 0.0 3.255999374429386e+01 2.034999609020351e+00 8.713997647546539e+01 0 0 0 # Au2 +2468 4 7 0.0 3.255999374429386e+01 2.034999609020351e+00 9.120997569370719e+01 0 0 0 # Au2 +2469 4 7 0.0 3.255999374429386e+01 6.104998827045176e+00 7.492997882179569e+01 0 0 0 # Au2 +2470 4 7 0.0 3.255999374429386e+01 6.104998827045176e+00 7.899997803950676e+01 0 0 0 # Au2 +2471 4 7 0.0 3.255999374429386e+01 6.104998827045176e+00 8.306997725775278e+01 0 0 0 # Au2 +2472 4 7 0.0 3.255999374429386e+01 6.104998827045176e+00 8.713997647546539e+01 0 0 0 # Au2 +2473 4 7 0.0 3.255999374429386e+01 6.104998827045176e+00 9.120997569370719e+01 0 0 0 # Au2 +2474 4 7 0.0 3.255999374429386e+01 1.017499804507529e+01 7.492997882179569e+01 0 0 0 # Au2 +2475 4 7 0.0 3.255999374429386e+01 1.017499804507529e+01 7.899997803950676e+01 0 0 0 # Au2 +2476 4 7 0.0 3.255999374429386e+01 1.017499804507529e+01 8.306997725775278e+01 0 0 0 # Au2 +2477 4 7 0.0 3.255999374429386e+01 1.017499804507529e+01 8.713997647546539e+01 0 0 0 # Au2 +2478 4 7 0.0 3.255999374429386e+01 1.017499804507529e+01 9.120997569370719e+01 0 0 0 # Au2 +2479 4 7 0.0 3.255999374429386e+01 1.424499726310541e+01 7.492997882179569e+01 0 0 0 # Au2 +2480 4 7 0.0 3.255999374429386e+01 1.424499726310541e+01 7.899997803950676e+01 0 0 0 # Au2 +2481 4 7 0.0 3.255999374429386e+01 1.424499726310541e+01 8.306997725775278e+01 0 0 0 # Au2 +2482 4 7 0.0 3.255999374429386e+01 1.424499726310541e+01 8.713997647546539e+01 0 0 0 # Au2 +2483 4 7 0.0 3.255999374429386e+01 1.424499726310541e+01 9.120997569370719e+01 0 0 0 # Au2 +2484 4 7 0.0 3.255999374429386e+01 1.831499648118844e+01 7.492997882179569e+01 0 0 0 # Au2 +2485 4 7 0.0 3.255999374429386e+01 1.831499648118844e+01 7.899997803950676e+01 0 0 0 # Au2 +2486 4 7 0.0 3.255999374429386e+01 1.831499648118844e+01 8.306997725775278e+01 0 0 0 # Au2 +2487 4 7 0.0 3.255999374429386e+01 1.831499648118844e+01 8.713997647546539e+01 0 0 0 # Au2 +2488 4 7 0.0 3.255999374429386e+01 1.831499648118844e+01 9.120997569370719e+01 0 0 0 # Au2 +2489 4 7 0.0 3.255999374429386e+01 2.238499569921856e+01 7.492997882179569e+01 0 0 0 # Au2 +2490 4 7 0.0 3.255999374429386e+01 2.238499569921856e+01 7.899997803950676e+01 0 0 0 # Au2 +2491 4 7 0.0 3.255999374429386e+01 2.238499569921856e+01 8.306997725775278e+01 0 0 0 # Au2 +2492 4 7 0.0 3.255999374429386e+01 2.238499569921856e+01 8.713997647546539e+01 0 0 0 # Au2 +2493 4 7 0.0 3.255999374429386e+01 2.238499569921856e+01 9.120997569370719e+01 0 0 0 # Au2 +2494 4 7 0.0 3.255999374429386e+01 2.645499491724868e+01 7.492997882179569e+01 0 0 0 # Au2 +2495 4 7 0.0 3.255999374429386e+01 2.645499491724868e+01 7.899997803950676e+01 0 0 0 # Au2 +2496 4 7 0.0 3.255999374429386e+01 2.645499491724868e+01 8.306997725775278e+01 0 0 0 # Au2 +2497 4 7 0.0 3.255999374429386e+01 2.645499491724868e+01 8.713997647546539e+01 0 0 0 # Au2 +2498 4 7 0.0 3.255999374429386e+01 2.645499491724868e+01 9.120997569370719e+01 0 0 0 # Au2 +2499 4 7 0.0 3.255999374429386e+01 3.052499413527880e+01 7.492997882179569e+01 0 0 0 # Au2 +2500 4 7 0.0 3.255999374429386e+01 3.052499413527880e+01 7.899997803950676e+01 0 0 0 # Au2 +2501 4 7 0.0 3.255999374429386e+01 3.052499413527880e+01 8.306997725775278e+01 0 0 0 # Au2 +2502 4 7 0.0 3.255999374429386e+01 3.052499413527880e+01 8.713997647546539e+01 0 0 0 # Au2 +2503 4 7 0.0 3.255999374429386e+01 3.052499413527880e+01 9.120997569370719e+01 0 0 0 # Au2 +2504 4 7 0.0 3.255999374429386e+01 3.459499335330892e+01 7.492997882179569e+01 0 0 0 # Au2 +2505 4 7 0.0 3.255999374429386e+01 3.459499335330892e+01 7.899997803950676e+01 0 0 0 # Au2 +2506 4 7 0.0 3.255999374429386e+01 3.459499335330892e+01 8.306997725775278e+01 0 0 0 # Au2 +2507 4 7 0.0 3.255999374429386e+01 3.459499335330892e+01 8.713997647546539e+01 0 0 0 # Au2 +2508 4 7 0.0 3.255999374429386e+01 3.459499335330892e+01 9.120997569370719e+01 0 0 0 # Au2 +2509 4 7 0.0 2.034999609020351e+00 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2510 4 7 0.0 2.034999609020351e+00 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2511 4 7 0.0 2.034999609020351e+00 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2512 4 7 0.0 2.034999609020351e+00 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2513 4 7 0.0 2.034999609020351e+00 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2514 4 7 0.0 2.034999609020351e+00 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2515 4 7 0.0 2.034999609020351e+00 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2516 4 7 0.0 2.034999609020351e+00 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2517 4 7 0.0 2.034999609020351e+00 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2518 4 7 0.0 2.034999609020351e+00 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2519 4 7 0.0 2.034999609020351e+00 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2520 4 7 0.0 2.034999609020351e+00 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2521 4 7 0.0 2.034999609020351e+00 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2522 4 7 0.0 2.034999609020351e+00 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2523 4 7 0.0 2.034999609020351e+00 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2524 4 7 0.0 2.034999609020351e+00 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2525 4 7 0.0 2.034999609020351e+00 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2526 4 7 0.0 2.034999609020351e+00 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2527 4 7 0.0 2.034999609020351e+00 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2528 4 7 0.0 2.034999609020351e+00 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2529 4 7 0.0 2.034999609020351e+00 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2530 4 7 0.0 2.034999609020351e+00 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2531 4 7 0.0 2.034999609020351e+00 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2532 4 7 0.0 2.034999609020351e+00 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2533 4 7 0.0 2.034999609020351e+00 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2534 4 7 0.0 2.034999609020351e+00 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2535 4 7 0.0 2.034999609020351e+00 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2536 4 7 0.0 2.034999609020351e+00 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2537 4 7 0.0 2.034999609020351e+00 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2538 4 7 0.0 2.034999609020351e+00 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2539 4 7 0.0 2.034999609020351e+00 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2540 4 7 0.0 2.034999609020351e+00 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2541 4 7 0.0 2.034999609020351e+00 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2542 4 7 0.0 2.034999609020351e+00 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2543 4 7 0.0 2.034999609020351e+00 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2544 4 7 0.0 2.034999609020351e+00 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2545 4 7 0.0 2.034999609020351e+00 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2546 4 7 0.0 2.034999609020351e+00 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2547 4 7 0.0 2.034999609020351e+00 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2548 4 7 0.0 2.034999609020351e+00 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2549 4 7 0.0 2.034999609020351e+00 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2550 4 7 0.0 2.034999609020351e+00 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2551 4 7 0.0 2.034999609020351e+00 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2552 4 7 0.0 2.034999609020351e+00 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2553 4 7 0.0 2.034999609020351e+00 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2554 4 7 0.0 6.104998827045176e+00 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2555 4 7 0.0 6.104998827045176e+00 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2556 4 7 0.0 6.104998827045176e+00 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2557 4 7 0.0 6.104998827045176e+00 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2558 4 7 0.0 6.104998827045176e+00 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2559 4 7 0.0 6.104998827045176e+00 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2560 4 7 0.0 6.104998827045176e+00 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2561 4 7 0.0 6.104998827045176e+00 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2562 4 7 0.0 6.104998827045176e+00 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2563 4 7 0.0 6.104998827045176e+00 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2564 4 7 0.0 6.104998827045176e+00 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2565 4 7 0.0 6.104998827045176e+00 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2566 4 7 0.0 6.104998827045176e+00 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2567 4 7 0.0 6.104998827045176e+00 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2568 4 7 0.0 6.104998827045176e+00 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2569 4 7 0.0 6.104998827045176e+00 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2570 4 7 0.0 6.104998827045176e+00 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2571 4 7 0.0 6.104998827045176e+00 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2572 4 7 0.0 6.104998827045176e+00 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2573 4 7 0.0 6.104998827045176e+00 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2574 4 7 0.0 6.104998827045176e+00 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2575 4 7 0.0 6.104998827045176e+00 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2576 4 7 0.0 6.104998827045176e+00 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2577 4 7 0.0 6.104998827045176e+00 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2578 4 7 0.0 6.104998827045176e+00 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2579 4 7 0.0 6.104998827045176e+00 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2580 4 7 0.0 6.104998827045176e+00 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2581 4 7 0.0 6.104998827045176e+00 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2582 4 7 0.0 6.104998827045176e+00 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2583 4 7 0.0 6.104998827045176e+00 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2584 4 7 0.0 6.104998827045176e+00 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2585 4 7 0.0 6.104998827045176e+00 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2586 4 7 0.0 6.104998827045176e+00 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2587 4 7 0.0 6.104998827045176e+00 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2588 4 7 0.0 6.104998827045176e+00 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2589 4 7 0.0 6.104998827045176e+00 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2590 4 7 0.0 6.104998827045176e+00 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2591 4 7 0.0 6.104998827045176e+00 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2592 4 7 0.0 6.104998827045176e+00 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2593 4 7 0.0 6.104998827045176e+00 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2594 4 7 0.0 6.104998827045176e+00 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2595 4 7 0.0 6.104998827045176e+00 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2596 4 7 0.0 6.104998827045176e+00 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2597 4 7 0.0 6.104998827045176e+00 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2598 4 7 0.0 6.104998827045176e+00 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2599 4 7 0.0 1.017499804507529e+01 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2600 4 7 0.0 1.017499804507529e+01 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2601 4 7 0.0 1.017499804507529e+01 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2602 4 7 0.0 1.017499804507529e+01 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2603 4 7 0.0 1.017499804507529e+01 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2604 4 7 0.0 1.017499804507529e+01 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2605 4 7 0.0 1.017499804507529e+01 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2606 4 7 0.0 1.017499804507529e+01 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2607 4 7 0.0 1.017499804507529e+01 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2608 4 7 0.0 1.017499804507529e+01 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2609 4 7 0.0 1.017499804507529e+01 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2610 4 7 0.0 1.017499804507529e+01 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2611 4 7 0.0 1.017499804507529e+01 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2612 4 7 0.0 1.017499804507529e+01 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2613 4 7 0.0 1.017499804507529e+01 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2614 4 7 0.0 1.017499804507529e+01 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2615 4 7 0.0 1.017499804507529e+01 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2616 4 7 0.0 1.017499804507529e+01 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2617 4 7 0.0 1.017499804507529e+01 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2618 4 7 0.0 1.017499804507529e+01 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2619 4 7 0.0 1.017499804507529e+01 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2620 4 7 0.0 1.017499804507529e+01 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2621 4 7 0.0 1.017499804507529e+01 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2622 4 7 0.0 1.017499804507529e+01 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2623 4 7 0.0 1.017499804507529e+01 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2624 4 7 0.0 1.017499804507529e+01 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2625 4 7 0.0 1.017499804507529e+01 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2626 4 7 0.0 1.017499804507529e+01 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2627 4 7 0.0 1.017499804507529e+01 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2628 4 7 0.0 1.017499804507529e+01 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2629 4 7 0.0 1.017499804507529e+01 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2630 4 7 0.0 1.017499804507529e+01 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2631 4 7 0.0 1.017499804507529e+01 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2632 4 7 0.0 1.017499804507529e+01 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2633 4 7 0.0 1.017499804507529e+01 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2634 4 7 0.0 1.017499804507529e+01 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2635 4 7 0.0 1.017499804507529e+01 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2636 4 7 0.0 1.017499804507529e+01 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2637 4 7 0.0 1.017499804507529e+01 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2638 4 7 0.0 1.017499804507529e+01 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2639 4 7 0.0 1.017499804507529e+01 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2640 4 7 0.0 1.017499804507529e+01 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2641 4 7 0.0 1.017499804507529e+01 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2642 4 7 0.0 1.017499804507529e+01 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2643 4 7 0.0 1.017499804507529e+01 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2644 4 7 0.0 1.424499726310541e+01 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2645 4 7 0.0 1.424499726310541e+01 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2646 4 7 0.0 1.424499726310541e+01 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2647 4 7 0.0 1.424499726310541e+01 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2648 4 7 0.0 1.424499726310541e+01 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2649 4 7 0.0 1.424499726310541e+01 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2650 4 7 0.0 1.424499726310541e+01 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2651 4 7 0.0 1.424499726310541e+01 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2652 4 7 0.0 1.424499726310541e+01 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2653 4 7 0.0 1.424499726310541e+01 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2654 4 7 0.0 1.424499726310541e+01 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2655 4 7 0.0 1.424499726310541e+01 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2656 4 7 0.0 1.424499726310541e+01 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2657 4 7 0.0 1.424499726310541e+01 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2658 4 7 0.0 1.424499726310541e+01 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2659 4 7 0.0 1.424499726310541e+01 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2660 4 7 0.0 1.424499726310541e+01 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2661 4 7 0.0 1.424499726310541e+01 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2662 4 7 0.0 1.424499726310541e+01 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2663 4 7 0.0 1.424499726310541e+01 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2664 4 7 0.0 1.424499726310541e+01 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2665 4 7 0.0 1.424499726310541e+01 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2666 4 7 0.0 1.424499726310541e+01 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2667 4 7 0.0 1.424499726310541e+01 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2668 4 7 0.0 1.424499726310541e+01 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2669 4 7 0.0 1.424499726310541e+01 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2670 4 7 0.0 1.424499726310541e+01 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2671 4 7 0.0 1.424499726310541e+01 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2672 4 7 0.0 1.424499726310541e+01 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2673 4 7 0.0 1.424499726310541e+01 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2674 4 7 0.0 1.424499726310541e+01 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2675 4 7 0.0 1.424499726310541e+01 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2676 4 7 0.0 1.424499726310541e+01 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2677 4 7 0.0 1.424499726310541e+01 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2678 4 7 0.0 1.424499726310541e+01 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2679 4 7 0.0 1.424499726310541e+01 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2680 4 7 0.0 1.424499726310541e+01 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2681 4 7 0.0 1.424499726310541e+01 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2682 4 7 0.0 1.424499726310541e+01 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2683 4 7 0.0 1.424499726310541e+01 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2684 4 7 0.0 1.424499726310541e+01 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2685 4 7 0.0 1.424499726310541e+01 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2686 4 7 0.0 1.424499726310541e+01 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2687 4 7 0.0 1.424499726310541e+01 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2688 4 7 0.0 1.424499726310541e+01 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2689 4 7 0.0 1.831499648118844e+01 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2690 4 7 0.0 1.831499648118844e+01 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2691 4 7 0.0 1.831499648118844e+01 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2692 4 7 0.0 1.831499648118844e+01 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2693 4 7 0.0 1.831499648118844e+01 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2694 4 7 0.0 1.831499648118844e+01 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2695 4 7 0.0 1.831499648118844e+01 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2696 4 7 0.0 1.831499648118844e+01 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2697 4 7 0.0 1.831499648118844e+01 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2698 4 7 0.0 1.831499648118844e+01 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2699 4 7 0.0 1.831499648118844e+01 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2700 4 7 0.0 1.831499648118844e+01 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2701 4 7 0.0 1.831499648118844e+01 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2702 4 7 0.0 1.831499648118844e+01 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2703 4 7 0.0 1.831499648118844e+01 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2704 4 7 0.0 1.831499648118844e+01 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2705 4 7 0.0 1.831499648118844e+01 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2706 4 7 0.0 1.831499648118844e+01 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2707 4 7 0.0 1.831499648118844e+01 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2708 4 7 0.0 1.831499648118844e+01 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2709 4 7 0.0 1.831499648118844e+01 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2710 4 7 0.0 1.831499648118844e+01 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2711 4 7 0.0 1.831499648118844e+01 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2712 4 7 0.0 1.831499648118844e+01 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2713 4 7 0.0 1.831499648118844e+01 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2714 4 7 0.0 1.831499648118844e+01 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2715 4 7 0.0 1.831499648118844e+01 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2716 4 7 0.0 1.831499648118844e+01 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2717 4 7 0.0 1.831499648118844e+01 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2718 4 7 0.0 1.831499648118844e+01 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2719 4 7 0.0 1.831499648118844e+01 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2720 4 7 0.0 1.831499648118844e+01 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2721 4 7 0.0 1.831499648118844e+01 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2722 4 7 0.0 1.831499648118844e+01 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2723 4 7 0.0 1.831499648118844e+01 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2724 4 7 0.0 1.831499648118844e+01 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2725 4 7 0.0 1.831499648118844e+01 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2726 4 7 0.0 1.831499648118844e+01 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2727 4 7 0.0 1.831499648118844e+01 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2728 4 7 0.0 1.831499648118844e+01 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2729 4 7 0.0 1.831499648118844e+01 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2730 4 7 0.0 1.831499648118844e+01 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2731 4 7 0.0 1.831499648118844e+01 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2732 4 7 0.0 1.831499648118844e+01 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2733 4 7 0.0 1.831499648118844e+01 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2734 4 7 0.0 2.238499569921856e+01 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2735 4 7 0.0 2.238499569921856e+01 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2736 4 7 0.0 2.238499569921856e+01 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2737 4 7 0.0 2.238499569921856e+01 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2738 4 7 0.0 2.238499569921856e+01 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2739 4 7 0.0 2.238499569921856e+01 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2740 4 7 0.0 2.238499569921856e+01 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2741 4 7 0.0 2.238499569921856e+01 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2742 4 7 0.0 2.238499569921856e+01 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2743 4 7 0.0 2.238499569921856e+01 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2744 4 7 0.0 2.238499569921856e+01 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2745 4 7 0.0 2.238499569921856e+01 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2746 4 7 0.0 2.238499569921856e+01 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2747 4 7 0.0 2.238499569921856e+01 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2748 4 7 0.0 2.238499569921856e+01 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2749 4 7 0.0 2.238499569921856e+01 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2750 4 7 0.0 2.238499569921856e+01 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2751 4 7 0.0 2.238499569921856e+01 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2752 4 7 0.0 2.238499569921856e+01 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2753 4 7 0.0 2.238499569921856e+01 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2754 4 7 0.0 2.238499569921856e+01 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2755 4 7 0.0 2.238499569921856e+01 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2756 4 7 0.0 2.238499569921856e+01 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2757 4 7 0.0 2.238499569921856e+01 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2758 4 7 0.0 2.238499569921856e+01 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2759 4 7 0.0 2.238499569921856e+01 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2760 4 7 0.0 2.238499569921856e+01 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2761 4 7 0.0 2.238499569921856e+01 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2762 4 7 0.0 2.238499569921856e+01 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2763 4 7 0.0 2.238499569921856e+01 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2764 4 7 0.0 2.238499569921856e+01 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2765 4 7 0.0 2.238499569921856e+01 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2766 4 7 0.0 2.238499569921856e+01 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2767 4 7 0.0 2.238499569921856e+01 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2768 4 7 0.0 2.238499569921856e+01 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2769 4 7 0.0 2.238499569921856e+01 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2770 4 7 0.0 2.238499569921856e+01 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2771 4 7 0.0 2.238499569921856e+01 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2772 4 7 0.0 2.238499569921856e+01 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2773 4 7 0.0 2.238499569921856e+01 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2774 4 7 0.0 2.238499569921856e+01 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2775 4 7 0.0 2.238499569921856e+01 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2776 4 7 0.0 2.238499569921856e+01 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2777 4 7 0.0 2.238499569921856e+01 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2778 4 7 0.0 2.238499569921856e+01 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2779 4 7 0.0 2.645499491724868e+01 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2780 4 7 0.0 2.645499491724868e+01 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2781 4 7 0.0 2.645499491724868e+01 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2782 4 7 0.0 2.645499491724868e+01 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2783 4 7 0.0 2.645499491724868e+01 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2784 4 7 0.0 2.645499491724868e+01 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2785 4 7 0.0 2.645499491724868e+01 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2786 4 7 0.0 2.645499491724868e+01 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2787 4 7 0.0 2.645499491724868e+01 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2788 4 7 0.0 2.645499491724868e+01 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2789 4 7 0.0 2.645499491724868e+01 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2790 4 7 0.0 2.645499491724868e+01 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2791 4 7 0.0 2.645499491724868e+01 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2792 4 7 0.0 2.645499491724868e+01 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2793 4 7 0.0 2.645499491724868e+01 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2794 4 7 0.0 2.645499491724868e+01 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2795 4 7 0.0 2.645499491724868e+01 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2796 4 7 0.0 2.645499491724868e+01 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2797 4 7 0.0 2.645499491724868e+01 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2798 4 7 0.0 2.645499491724868e+01 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2799 4 7 0.0 2.645499491724868e+01 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2800 4 7 0.0 2.645499491724868e+01 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2801 4 7 0.0 2.645499491724868e+01 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2802 4 7 0.0 2.645499491724868e+01 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2803 4 7 0.0 2.645499491724868e+01 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2804 4 7 0.0 2.645499491724868e+01 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2805 4 7 0.0 2.645499491724868e+01 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2806 4 7 0.0 2.645499491724868e+01 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2807 4 7 0.0 2.645499491724868e+01 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2808 4 7 0.0 2.645499491724868e+01 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2809 4 7 0.0 2.645499491724868e+01 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2810 4 7 0.0 2.645499491724868e+01 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2811 4 7 0.0 2.645499491724868e+01 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2812 4 7 0.0 2.645499491724868e+01 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2813 4 7 0.0 2.645499491724868e+01 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2814 4 7 0.0 2.645499491724868e+01 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2815 4 7 0.0 2.645499491724868e+01 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2816 4 7 0.0 2.645499491724868e+01 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2817 4 7 0.0 2.645499491724868e+01 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2818 4 7 0.0 2.645499491724868e+01 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2819 4 7 0.0 2.645499491724868e+01 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2820 4 7 0.0 2.645499491724868e+01 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2821 4 7 0.0 2.645499491724868e+01 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2822 4 7 0.0 2.645499491724868e+01 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2823 4 7 0.0 2.645499491724868e+01 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2824 4 7 0.0 3.052499413527880e+01 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2825 4 7 0.0 3.052499413527880e+01 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2826 4 7 0.0 3.052499413527880e+01 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2827 4 7 0.0 3.052499413527880e+01 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2828 4 7 0.0 3.052499413527880e+01 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2829 4 7 0.0 3.052499413527880e+01 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2830 4 7 0.0 3.052499413527880e+01 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2831 4 7 0.0 3.052499413527880e+01 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2832 4 7 0.0 3.052499413527880e+01 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2833 4 7 0.0 3.052499413527880e+01 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2834 4 7 0.0 3.052499413527880e+01 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2835 4 7 0.0 3.052499413527880e+01 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2836 4 7 0.0 3.052499413527880e+01 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2837 4 7 0.0 3.052499413527880e+01 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2838 4 7 0.0 3.052499413527880e+01 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2839 4 7 0.0 3.052499413527880e+01 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2840 4 7 0.0 3.052499413527880e+01 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2841 4 7 0.0 3.052499413527880e+01 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2842 4 7 0.0 3.052499413527880e+01 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2843 4 7 0.0 3.052499413527880e+01 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2844 4 7 0.0 3.052499413527880e+01 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2845 4 7 0.0 3.052499413527880e+01 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2846 4 7 0.0 3.052499413527880e+01 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2847 4 7 0.0 3.052499413527880e+01 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2848 4 7 0.0 3.052499413527880e+01 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2849 4 7 0.0 3.052499413527880e+01 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2850 4 7 0.0 3.052499413527880e+01 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2851 4 7 0.0 3.052499413527880e+01 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2852 4 7 0.0 3.052499413527880e+01 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2853 4 7 0.0 3.052499413527880e+01 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2854 4 7 0.0 3.052499413527880e+01 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2855 4 7 0.0 3.052499413527880e+01 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2856 4 7 0.0 3.052499413527880e+01 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2857 4 7 0.0 3.052499413527880e+01 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2858 4 7 0.0 3.052499413527880e+01 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2859 4 7 0.0 3.052499413527880e+01 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2860 4 7 0.0 3.052499413527880e+01 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2861 4 7 0.0 3.052499413527880e+01 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2862 4 7 0.0 3.052499413527880e+01 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2863 4 7 0.0 3.052499413527880e+01 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2864 4 7 0.0 3.052499413527880e+01 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2865 4 7 0.0 3.052499413527880e+01 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2866 4 7 0.0 3.052499413527880e+01 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2867 4 7 0.0 3.052499413527880e+01 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2868 4 7 0.0 3.052499413527880e+01 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2869 4 7 0.0 3.459499335330892e+01 0.000000000000000e+00 7.492997882179569e+01 0 0 0 # Au2 +2870 4 7 0.0 3.459499335330892e+01 0.000000000000000e+00 7.899997803950676e+01 0 0 0 # Au2 +2871 4 7 0.0 3.459499335330892e+01 0.000000000000000e+00 8.306997725775278e+01 0 0 0 # Au2 +2872 4 7 0.0 3.459499335330892e+01 0.000000000000000e+00 8.713997647546539e+01 0 0 0 # Au2 +2873 4 7 0.0 3.459499335330892e+01 0.000000000000000e+00 9.120997569370719e+01 0 0 0 # Au2 +2874 4 7 0.0 3.459499335330892e+01 4.069999218035409e+00 7.492997882179569e+01 0 0 0 # Au2 +2875 4 7 0.0 3.459499335330892e+01 4.069999218035409e+00 7.899997803950676e+01 0 0 0 # Au2 +2876 4 7 0.0 3.459499335330892e+01 4.069999218035409e+00 8.306997725775278e+01 0 0 0 # Au2 +2877 4 7 0.0 3.459499335330892e+01 4.069999218035409e+00 8.713997647546539e+01 0 0 0 # Au2 +2878 4 7 0.0 3.459499335330892e+01 4.069999218035409e+00 9.120997569370719e+01 0 0 0 # Au2 +2879 4 7 0.0 3.459499335330892e+01 8.139998436060235e+00 7.492997882179569e+01 0 0 0 # Au2 +2880 4 7 0.0 3.459499335330892e+01 8.139998436060235e+00 7.899997803950676e+01 0 0 0 # Au2 +2881 4 7 0.0 3.459499335330892e+01 8.139998436060235e+00 8.306997725775278e+01 0 0 0 # Au2 +2882 4 7 0.0 3.459499335330892e+01 8.139998436060235e+00 8.713997647546539e+01 0 0 0 # Au2 +2883 4 7 0.0 3.459499335330892e+01 8.139998436060235e+00 9.120997569370719e+01 0 0 0 # Au2 +2884 4 7 0.0 3.459499335330892e+01 1.220999765409035e+01 7.492997882179569e+01 0 0 0 # Au2 +2885 4 7 0.0 3.459499335330892e+01 1.220999765409035e+01 7.899997803950676e+01 0 0 0 # Au2 +2886 4 7 0.0 3.459499335330892e+01 1.220999765409035e+01 8.306997725775278e+01 0 0 0 # Au2 +2887 4 7 0.0 3.459499335330892e+01 1.220999765409035e+01 8.713997647546539e+01 0 0 0 # Au2 +2888 4 7 0.0 3.459499335330892e+01 1.220999765409035e+01 9.120997569370719e+01 0 0 0 # Au2 +2889 4 7 0.0 3.459499335330892e+01 1.627999687217339e+01 7.492997882179569e+01 0 0 0 # Au2 +2890 4 7 0.0 3.459499335330892e+01 1.627999687217339e+01 7.899997803950676e+01 0 0 0 # Au2 +2891 4 7 0.0 3.459499335330892e+01 1.627999687217339e+01 8.306997725775278e+01 0 0 0 # Au2 +2892 4 7 0.0 3.459499335330892e+01 1.627999687217339e+01 8.713997647546539e+01 0 0 0 # Au2 +2893 4 7 0.0 3.459499335330892e+01 1.627999687217339e+01 9.120997569370719e+01 0 0 0 # Au2 +2894 4 7 0.0 3.459499335330892e+01 2.034999609020350e+01 7.492997882179569e+01 0 0 0 # Au2 +2895 4 7 0.0 3.459499335330892e+01 2.034999609020350e+01 7.899997803950676e+01 0 0 0 # Au2 +2896 4 7 0.0 3.459499335330892e+01 2.034999609020350e+01 8.306997725775278e+01 0 0 0 # Au2 +2897 4 7 0.0 3.459499335330892e+01 2.034999609020350e+01 8.713997647546539e+01 0 0 0 # Au2 +2898 4 7 0.0 3.459499335330892e+01 2.034999609020350e+01 9.120997569370719e+01 0 0 0 # Au2 +2899 4 7 0.0 3.459499335330892e+01 2.441999530823362e+01 7.492997882179569e+01 0 0 0 # Au2 +2900 4 7 0.0 3.459499335330892e+01 2.441999530823362e+01 7.899997803950676e+01 0 0 0 # Au2 +2901 4 7 0.0 3.459499335330892e+01 2.441999530823362e+01 8.306997725775278e+01 0 0 0 # Au2 +2902 4 7 0.0 3.459499335330892e+01 2.441999530823362e+01 8.713997647546539e+01 0 0 0 # Au2 +2903 4 7 0.0 3.459499335330892e+01 2.441999530823362e+01 9.120997569370719e+01 0 0 0 # Au2 +2904 4 7 0.0 3.459499335330892e+01 2.848999452626374e+01 7.492997882179569e+01 0 0 0 # Au2 +2905 4 7 0.0 3.459499335330892e+01 2.848999452626374e+01 7.899997803950676e+01 0 0 0 # Au2 +2906 4 7 0.0 3.459499335330892e+01 2.848999452626374e+01 8.306997725775278e+01 0 0 0 # Au2 +2907 4 7 0.0 3.459499335330892e+01 2.848999452626374e+01 8.713997647546539e+01 0 0 0 # Au2 +2908 4 7 0.0 3.459499335330892e+01 2.848999452626374e+01 9.120997569370719e+01 0 0 0 # Au2 +2909 4 7 0.0 3.459499335330892e+01 3.255999374429386e+01 7.492997882179569e+01 0 0 0 # Au2 +2910 4 7 0.0 3.459499335330892e+01 3.255999374429386e+01 7.899997803950676e+01 0 0 0 # Au2 +2911 4 7 0.0 3.459499335330892e+01 3.255999374429386e+01 8.306997725775278e+01 0 0 0 # Au2 +2912 4 7 0.0 3.459499335330892e+01 3.255999374429386e+01 8.713997647546539e+01 0 0 0 # Au2 +2913 4 7 0.0 3.459499335330892e+01 3.255999374429386e+01 9.120997569370719e+01 0 0 0 # Au2 +2914 4 7 0.0 2.034999609020351e+00 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +2915 4 7 0.0 2.034999609020351e+00 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +2916 4 7 0.0 2.034999609020351e+00 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +2917 4 7 0.0 2.034999609020351e+00 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +2918 4 7 0.0 2.034999609020351e+00 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +2919 4 7 0.0 2.034999609020351e+00 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +2920 4 7 0.0 2.034999609020351e+00 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +2921 4 7 0.0 2.034999609020351e+00 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +2922 4 7 0.0 2.034999609020351e+00 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +2923 4 7 0.0 2.034999609020351e+00 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +2924 4 7 0.0 2.034999609020351e+00 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +2925 4 7 0.0 2.034999609020351e+00 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +2926 4 7 0.0 2.034999609020351e+00 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +2927 4 7 0.0 2.034999609020351e+00 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +2928 4 7 0.0 2.034999609020351e+00 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +2929 4 7 0.0 2.034999609020351e+00 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +2930 4 7 0.0 2.034999609020351e+00 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +2931 4 7 0.0 2.034999609020351e+00 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +2932 4 7 0.0 2.034999609020351e+00 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +2933 4 7 0.0 2.034999609020351e+00 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +2934 4 7 0.0 2.034999609020351e+00 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +2935 4 7 0.0 2.034999609020351e+00 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +2936 4 7 0.0 2.034999609020351e+00 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +2937 4 7 0.0 2.034999609020351e+00 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +2938 4 7 0.0 2.034999609020351e+00 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +2939 4 7 0.0 2.034999609020351e+00 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +2940 4 7 0.0 2.034999609020351e+00 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +2941 4 7 0.0 2.034999609020351e+00 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +2942 4 7 0.0 2.034999609020351e+00 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +2943 4 7 0.0 2.034999609020351e+00 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +2944 4 7 0.0 2.034999609020351e+00 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +2945 4 7 0.0 2.034999609020351e+00 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +2946 4 7 0.0 2.034999609020351e+00 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +2947 4 7 0.0 2.034999609020351e+00 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +2948 4 7 0.0 2.034999609020351e+00 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +2949 4 7 0.0 2.034999609020351e+00 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +2950 4 7 0.0 2.034999609020351e+00 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +2951 4 7 0.0 2.034999609020351e+00 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +2952 4 7 0.0 2.034999609020351e+00 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +2953 4 7 0.0 2.034999609020351e+00 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +2954 4 7 0.0 2.034999609020351e+00 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +2955 4 7 0.0 2.034999609020351e+00 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +2956 4 7 0.0 2.034999609020351e+00 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +2957 4 7 0.0 2.034999609020351e+00 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +2958 4 7 0.0 2.034999609020351e+00 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +2959 4 7 0.0 6.104998827045176e+00 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +2960 4 7 0.0 6.104998827045176e+00 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +2961 4 7 0.0 6.104998827045176e+00 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +2962 4 7 0.0 6.104998827045176e+00 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +2963 4 7 0.0 6.104998827045176e+00 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +2964 4 7 0.0 6.104998827045176e+00 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +2965 4 7 0.0 6.104998827045176e+00 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +2966 4 7 0.0 6.104998827045176e+00 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +2967 4 7 0.0 6.104998827045176e+00 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +2968 4 7 0.0 6.104998827045176e+00 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +2969 4 7 0.0 6.104998827045176e+00 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +2970 4 7 0.0 6.104998827045176e+00 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +2971 4 7 0.0 6.104998827045176e+00 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +2972 4 7 0.0 6.104998827045176e+00 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +2973 4 7 0.0 6.104998827045176e+00 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +2974 4 7 0.0 6.104998827045176e+00 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +2975 4 7 0.0 6.104998827045176e+00 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +2976 4 7 0.0 6.104998827045176e+00 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +2977 4 7 0.0 6.104998827045176e+00 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +2978 4 7 0.0 6.104998827045176e+00 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +2979 4 7 0.0 6.104998827045176e+00 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +2980 4 7 0.0 6.104998827045176e+00 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +2981 4 7 0.0 6.104998827045176e+00 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +2982 4 7 0.0 6.104998827045176e+00 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +2983 4 7 0.0 6.104998827045176e+00 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +2984 4 7 0.0 6.104998827045176e+00 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +2985 4 7 0.0 6.104998827045176e+00 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +2986 4 7 0.0 6.104998827045176e+00 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +2987 4 7 0.0 6.104998827045176e+00 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +2988 4 7 0.0 6.104998827045176e+00 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +2989 4 7 0.0 6.104998827045176e+00 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +2990 4 7 0.0 6.104998827045176e+00 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +2991 4 7 0.0 6.104998827045176e+00 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +2992 4 7 0.0 6.104998827045176e+00 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +2993 4 7 0.0 6.104998827045176e+00 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +2994 4 7 0.0 6.104998827045176e+00 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +2995 4 7 0.0 6.104998827045176e+00 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +2996 4 7 0.0 6.104998827045176e+00 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +2997 4 7 0.0 6.104998827045176e+00 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +2998 4 7 0.0 6.104998827045176e+00 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +2999 4 7 0.0 6.104998827045176e+00 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3000 4 7 0.0 6.104998827045176e+00 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3001 4 7 0.0 6.104998827045176e+00 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3002 4 7 0.0 6.104998827045176e+00 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3003 4 7 0.0 6.104998827045176e+00 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3004 4 7 0.0 1.017499804507529e+01 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +3005 4 7 0.0 1.017499804507529e+01 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +3006 4 7 0.0 1.017499804507529e+01 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +3007 4 7 0.0 1.017499804507529e+01 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +3008 4 7 0.0 1.017499804507529e+01 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +3009 4 7 0.0 1.017499804507529e+01 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +3010 4 7 0.0 1.017499804507529e+01 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +3011 4 7 0.0 1.017499804507529e+01 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +3012 4 7 0.0 1.017499804507529e+01 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +3013 4 7 0.0 1.017499804507529e+01 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +3014 4 7 0.0 1.017499804507529e+01 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +3015 4 7 0.0 1.017499804507529e+01 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +3016 4 7 0.0 1.017499804507529e+01 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +3017 4 7 0.0 1.017499804507529e+01 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +3018 4 7 0.0 1.017499804507529e+01 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +3019 4 7 0.0 1.017499804507529e+01 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +3020 4 7 0.0 1.017499804507529e+01 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +3021 4 7 0.0 1.017499804507529e+01 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +3022 4 7 0.0 1.017499804507529e+01 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +3023 4 7 0.0 1.017499804507529e+01 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +3024 4 7 0.0 1.017499804507529e+01 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +3025 4 7 0.0 1.017499804507529e+01 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +3026 4 7 0.0 1.017499804507529e+01 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +3027 4 7 0.0 1.017499804507529e+01 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +3028 4 7 0.0 1.017499804507529e+01 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +3029 4 7 0.0 1.017499804507529e+01 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +3030 4 7 0.0 1.017499804507529e+01 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +3031 4 7 0.0 1.017499804507529e+01 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +3032 4 7 0.0 1.017499804507529e+01 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +3033 4 7 0.0 1.017499804507529e+01 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +3034 4 7 0.0 1.017499804507529e+01 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +3035 4 7 0.0 1.017499804507529e+01 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +3036 4 7 0.0 1.017499804507529e+01 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +3037 4 7 0.0 1.017499804507529e+01 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +3038 4 7 0.0 1.017499804507529e+01 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +3039 4 7 0.0 1.017499804507529e+01 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +3040 4 7 0.0 1.017499804507529e+01 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +3041 4 7 0.0 1.017499804507529e+01 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +3042 4 7 0.0 1.017499804507529e+01 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +3043 4 7 0.0 1.017499804507529e+01 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +3044 4 7 0.0 1.017499804507529e+01 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3045 4 7 0.0 1.017499804507529e+01 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3046 4 7 0.0 1.017499804507529e+01 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3047 4 7 0.0 1.017499804507529e+01 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3048 4 7 0.0 1.017499804507529e+01 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3049 4 7 0.0 1.424499726310541e+01 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +3050 4 7 0.0 1.424499726310541e+01 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +3051 4 7 0.0 1.424499726310541e+01 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +3052 4 7 0.0 1.424499726310541e+01 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +3053 4 7 0.0 1.424499726310541e+01 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +3054 4 7 0.0 1.424499726310541e+01 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +3055 4 7 0.0 1.424499726310541e+01 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +3056 4 7 0.0 1.424499726310541e+01 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +3057 4 7 0.0 1.424499726310541e+01 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +3058 4 7 0.0 1.424499726310541e+01 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +3059 4 7 0.0 1.424499726310541e+01 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +3060 4 7 0.0 1.424499726310541e+01 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +3061 4 7 0.0 1.424499726310541e+01 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +3062 4 7 0.0 1.424499726310541e+01 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +3063 4 7 0.0 1.424499726310541e+01 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +3064 4 7 0.0 1.424499726310541e+01 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +3065 4 7 0.0 1.424499726310541e+01 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +3066 4 7 0.0 1.424499726310541e+01 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +3067 4 7 0.0 1.424499726310541e+01 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +3068 4 7 0.0 1.424499726310541e+01 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +3069 4 7 0.0 1.424499726310541e+01 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +3070 4 7 0.0 1.424499726310541e+01 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +3071 4 7 0.0 1.424499726310541e+01 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +3072 4 7 0.0 1.424499726310541e+01 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +3073 4 7 0.0 1.424499726310541e+01 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +3074 4 7 0.0 1.424499726310541e+01 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +3075 4 7 0.0 1.424499726310541e+01 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +3076 4 7 0.0 1.424499726310541e+01 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +3077 4 7 0.0 1.424499726310541e+01 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +3078 4 7 0.0 1.424499726310541e+01 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +3079 4 7 0.0 1.424499726310541e+01 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +3080 4 7 0.0 1.424499726310541e+01 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +3081 4 7 0.0 1.424499726310541e+01 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +3082 4 7 0.0 1.424499726310541e+01 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +3083 4 7 0.0 1.424499726310541e+01 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +3084 4 7 0.0 1.424499726310541e+01 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +3085 4 7 0.0 1.424499726310541e+01 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +3086 4 7 0.0 1.424499726310541e+01 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +3087 4 7 0.0 1.424499726310541e+01 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +3088 4 7 0.0 1.424499726310541e+01 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +3089 4 7 0.0 1.424499726310541e+01 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3090 4 7 0.0 1.424499726310541e+01 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3091 4 7 0.0 1.424499726310541e+01 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3092 4 7 0.0 1.424499726310541e+01 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3093 4 7 0.0 1.424499726310541e+01 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3094 4 7 0.0 1.831499648118844e+01 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +3095 4 7 0.0 1.831499648118844e+01 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +3096 4 7 0.0 1.831499648118844e+01 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +3097 4 7 0.0 1.831499648118844e+01 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +3098 4 7 0.0 1.831499648118844e+01 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +3099 4 7 0.0 1.831499648118844e+01 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +3100 4 7 0.0 1.831499648118844e+01 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +3101 4 7 0.0 1.831499648118844e+01 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +3102 4 7 0.0 1.831499648118844e+01 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +3103 4 7 0.0 1.831499648118844e+01 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +3104 4 7 0.0 1.831499648118844e+01 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +3105 4 7 0.0 1.831499648118844e+01 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +3106 4 7 0.0 1.831499648118844e+01 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +3107 4 7 0.0 1.831499648118844e+01 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +3108 4 7 0.0 1.831499648118844e+01 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +3109 4 7 0.0 1.831499648118844e+01 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +3110 4 7 0.0 1.831499648118844e+01 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +3111 4 7 0.0 1.831499648118844e+01 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +3112 4 7 0.0 1.831499648118844e+01 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +3113 4 7 0.0 1.831499648118844e+01 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +3114 4 7 0.0 1.831499648118844e+01 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +3115 4 7 0.0 1.831499648118844e+01 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +3116 4 7 0.0 1.831499648118844e+01 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +3117 4 7 0.0 1.831499648118844e+01 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +3118 4 7 0.0 1.831499648118844e+01 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +3119 4 7 0.0 1.831499648118844e+01 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +3120 4 7 0.0 1.831499648118844e+01 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +3121 4 7 0.0 1.831499648118844e+01 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +3122 4 7 0.0 1.831499648118844e+01 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +3123 4 7 0.0 1.831499648118844e+01 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +3124 4 7 0.0 1.831499648118844e+01 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +3125 4 7 0.0 1.831499648118844e+01 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +3126 4 7 0.0 1.831499648118844e+01 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +3127 4 7 0.0 1.831499648118844e+01 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +3128 4 7 0.0 1.831499648118844e+01 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +3129 4 7 0.0 1.831499648118844e+01 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +3130 4 7 0.0 1.831499648118844e+01 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +3131 4 7 0.0 1.831499648118844e+01 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +3132 4 7 0.0 1.831499648118844e+01 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +3133 4 7 0.0 1.831499648118844e+01 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +3134 4 7 0.0 1.831499648118844e+01 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3135 4 7 0.0 1.831499648118844e+01 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3136 4 7 0.0 1.831499648118844e+01 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3137 4 7 0.0 1.831499648118844e+01 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3138 4 7 0.0 1.831499648118844e+01 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3139 4 7 0.0 2.238499569921856e+01 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +3140 4 7 0.0 2.238499569921856e+01 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +3141 4 7 0.0 2.238499569921856e+01 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +3142 4 7 0.0 2.238499569921856e+01 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +3143 4 7 0.0 2.238499569921856e+01 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +3144 4 7 0.0 2.238499569921856e+01 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +3145 4 7 0.0 2.238499569921856e+01 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +3146 4 7 0.0 2.238499569921856e+01 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +3147 4 7 0.0 2.238499569921856e+01 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +3148 4 7 0.0 2.238499569921856e+01 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +3149 4 7 0.0 2.238499569921856e+01 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +3150 4 7 0.0 2.238499569921856e+01 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +3151 4 7 0.0 2.238499569921856e+01 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +3152 4 7 0.0 2.238499569921856e+01 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +3153 4 7 0.0 2.238499569921856e+01 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +3154 4 7 0.0 2.238499569921856e+01 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +3155 4 7 0.0 2.238499569921856e+01 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +3156 4 7 0.0 2.238499569921856e+01 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +3157 4 7 0.0 2.238499569921856e+01 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +3158 4 7 0.0 2.238499569921856e+01 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +3159 4 7 0.0 2.238499569921856e+01 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +3160 4 7 0.0 2.238499569921856e+01 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +3161 4 7 0.0 2.238499569921856e+01 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +3162 4 7 0.0 2.238499569921856e+01 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +3163 4 7 0.0 2.238499569921856e+01 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +3164 4 7 0.0 2.238499569921856e+01 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +3165 4 7 0.0 2.238499569921856e+01 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +3166 4 7 0.0 2.238499569921856e+01 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +3167 4 7 0.0 2.238499569921856e+01 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +3168 4 7 0.0 2.238499569921856e+01 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +3169 4 7 0.0 2.238499569921856e+01 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +3170 4 7 0.0 2.238499569921856e+01 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +3171 4 7 0.0 2.238499569921856e+01 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +3172 4 7 0.0 2.238499569921856e+01 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +3173 4 7 0.0 2.238499569921856e+01 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +3174 4 7 0.0 2.238499569921856e+01 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +3175 4 7 0.0 2.238499569921856e+01 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +3176 4 7 0.0 2.238499569921856e+01 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +3177 4 7 0.0 2.238499569921856e+01 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +3178 4 7 0.0 2.238499569921856e+01 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +3179 4 7 0.0 2.238499569921856e+01 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3180 4 7 0.0 2.238499569921856e+01 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3181 4 7 0.0 2.238499569921856e+01 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3182 4 7 0.0 2.238499569921856e+01 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3183 4 7 0.0 2.238499569921856e+01 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3184 4 7 0.0 2.645499491724868e+01 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +3185 4 7 0.0 2.645499491724868e+01 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +3186 4 7 0.0 2.645499491724868e+01 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +3187 4 7 0.0 2.645499491724868e+01 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +3188 4 7 0.0 2.645499491724868e+01 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +3189 4 7 0.0 2.645499491724868e+01 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +3190 4 7 0.0 2.645499491724868e+01 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +3191 4 7 0.0 2.645499491724868e+01 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +3192 4 7 0.0 2.645499491724868e+01 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +3193 4 7 0.0 2.645499491724868e+01 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +3194 4 7 0.0 2.645499491724868e+01 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +3195 4 7 0.0 2.645499491724868e+01 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +3196 4 7 0.0 2.645499491724868e+01 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +3197 4 7 0.0 2.645499491724868e+01 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +3198 4 7 0.0 2.645499491724868e+01 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +3199 4 7 0.0 2.645499491724868e+01 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +3200 4 7 0.0 2.645499491724868e+01 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +3201 4 7 0.0 2.645499491724868e+01 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +3202 4 7 0.0 2.645499491724868e+01 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +3203 4 7 0.0 2.645499491724868e+01 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +3204 4 7 0.0 2.645499491724868e+01 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +3205 4 7 0.0 2.645499491724868e+01 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +3206 4 7 0.0 2.645499491724868e+01 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +3207 4 7 0.0 2.645499491724868e+01 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +3208 4 7 0.0 2.645499491724868e+01 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +3209 4 7 0.0 2.645499491724868e+01 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +3210 4 7 0.0 2.645499491724868e+01 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +3211 4 7 0.0 2.645499491724868e+01 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +3212 4 7 0.0 2.645499491724868e+01 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +3213 4 7 0.0 2.645499491724868e+01 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +3214 4 7 0.0 2.645499491724868e+01 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +3215 4 7 0.0 2.645499491724868e+01 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +3216 4 7 0.0 2.645499491724868e+01 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +3217 4 7 0.0 2.645499491724868e+01 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +3218 4 7 0.0 2.645499491724868e+01 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +3219 4 7 0.0 2.645499491724868e+01 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +3220 4 7 0.0 2.645499491724868e+01 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +3221 4 7 0.0 2.645499491724868e+01 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +3222 4 7 0.0 2.645499491724868e+01 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +3223 4 7 0.0 2.645499491724868e+01 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +3224 4 7 0.0 2.645499491724868e+01 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3225 4 7 0.0 2.645499491724868e+01 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3226 4 7 0.0 2.645499491724868e+01 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3227 4 7 0.0 2.645499491724868e+01 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3228 4 7 0.0 2.645499491724868e+01 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3229 4 7 0.0 3.052499413527880e+01 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +3230 4 7 0.0 3.052499413527880e+01 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +3231 4 7 0.0 3.052499413527880e+01 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +3232 4 7 0.0 3.052499413527880e+01 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +3233 4 7 0.0 3.052499413527880e+01 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +3234 4 7 0.0 3.052499413527880e+01 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +3235 4 7 0.0 3.052499413527880e+01 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +3236 4 7 0.0 3.052499413527880e+01 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +3237 4 7 0.0 3.052499413527880e+01 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +3238 4 7 0.0 3.052499413527880e+01 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +3239 4 7 0.0 3.052499413527880e+01 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +3240 4 7 0.0 3.052499413527880e+01 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +3241 4 7 0.0 3.052499413527880e+01 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +3242 4 7 0.0 3.052499413527880e+01 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +3243 4 7 0.0 3.052499413527880e+01 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +3244 4 7 0.0 3.052499413527880e+01 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +3245 4 7 0.0 3.052499413527880e+01 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +3246 4 7 0.0 3.052499413527880e+01 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +3247 4 7 0.0 3.052499413527880e+01 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +3248 4 7 0.0 3.052499413527880e+01 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +3249 4 7 0.0 3.052499413527880e+01 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +3250 4 7 0.0 3.052499413527880e+01 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +3251 4 7 0.0 3.052499413527880e+01 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +3252 4 7 0.0 3.052499413527880e+01 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +3253 4 7 0.0 3.052499413527880e+01 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +3254 4 7 0.0 3.052499413527880e+01 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +3255 4 7 0.0 3.052499413527880e+01 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +3256 4 7 0.0 3.052499413527880e+01 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +3257 4 7 0.0 3.052499413527880e+01 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +3258 4 7 0.0 3.052499413527880e+01 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +3259 4 7 0.0 3.052499413527880e+01 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +3260 4 7 0.0 3.052499413527880e+01 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +3261 4 7 0.0 3.052499413527880e+01 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +3262 4 7 0.0 3.052499413527880e+01 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +3263 4 7 0.0 3.052499413527880e+01 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +3264 4 7 0.0 3.052499413527880e+01 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +3265 4 7 0.0 3.052499413527880e+01 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +3266 4 7 0.0 3.052499413527880e+01 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +3267 4 7 0.0 3.052499413527880e+01 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +3268 4 7 0.0 3.052499413527880e+01 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +3269 4 7 0.0 3.052499413527880e+01 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3270 4 7 0.0 3.052499413527880e+01 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3271 4 7 0.0 3.052499413527880e+01 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3272 4 7 0.0 3.052499413527880e+01 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3273 4 7 0.0 3.052499413527880e+01 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3274 4 7 0.0 3.459499335330892e+01 2.034999609020351e+00 7.289497921241001e+01 0 0 0 # Au2 +3275 4 7 0.0 3.459499335330892e+01 2.034999609020351e+00 7.696497843065227e+01 0 0 0 # Au2 +3276 4 7 0.0 3.459499335330892e+01 2.034999609020351e+00 8.103497764836736e+01 0 0 0 # Au2 +3277 4 7 0.0 3.459499335330892e+01 2.034999609020351e+00 8.510497686660909e+01 0 0 0 # Au2 +3278 4 7 0.0 3.459499335330892e+01 2.034999609020351e+00 8.917497608485083e+01 0 0 0 # Au2 +3279 4 7 0.0 3.459499335330892e+01 6.104998827045176e+00 7.289497921241001e+01 0 0 0 # Au2 +3280 4 7 0.0 3.459499335330892e+01 6.104998827045176e+00 7.696497843065227e+01 0 0 0 # Au2 +3281 4 7 0.0 3.459499335330892e+01 6.104998827045176e+00 8.103497764836736e+01 0 0 0 # Au2 +3282 4 7 0.0 3.459499335330892e+01 6.104998827045176e+00 8.510497686660909e+01 0 0 0 # Au2 +3283 4 7 0.0 3.459499335330892e+01 6.104998827045176e+00 8.917497608485083e+01 0 0 0 # Au2 +3284 4 7 0.0 3.459499335330892e+01 1.017499804507529e+01 7.289497921241001e+01 0 0 0 # Au2 +3285 4 7 0.0 3.459499335330892e+01 1.017499804507529e+01 7.696497843065227e+01 0 0 0 # Au2 +3286 4 7 0.0 3.459499335330892e+01 1.017499804507529e+01 8.103497764836736e+01 0 0 0 # Au2 +3287 4 7 0.0 3.459499335330892e+01 1.017499804507529e+01 8.510497686660909e+01 0 0 0 # Au2 +3288 4 7 0.0 3.459499335330892e+01 1.017499804507529e+01 8.917497608485083e+01 0 0 0 # Au2 +3289 4 7 0.0 3.459499335330892e+01 1.424499726310541e+01 7.289497921241001e+01 0 0 0 # Au2 +3290 4 7 0.0 3.459499335330892e+01 1.424499726310541e+01 7.696497843065227e+01 0 0 0 # Au2 +3291 4 7 0.0 3.459499335330892e+01 1.424499726310541e+01 8.103497764836736e+01 0 0 0 # Au2 +3292 4 7 0.0 3.459499335330892e+01 1.424499726310541e+01 8.510497686660909e+01 0 0 0 # Au2 +3293 4 7 0.0 3.459499335330892e+01 1.424499726310541e+01 8.917497608485083e+01 0 0 0 # Au2 +3294 4 7 0.0 3.459499335330892e+01 1.831499648118844e+01 7.289497921241001e+01 0 0 0 # Au2 +3295 4 7 0.0 3.459499335330892e+01 1.831499648118844e+01 7.696497843065227e+01 0 0 0 # Au2 +3296 4 7 0.0 3.459499335330892e+01 1.831499648118844e+01 8.103497764836736e+01 0 0 0 # Au2 +3297 4 7 0.0 3.459499335330892e+01 1.831499648118844e+01 8.510497686660909e+01 0 0 0 # Au2 +3298 4 7 0.0 3.459499335330892e+01 1.831499648118844e+01 8.917497608485083e+01 0 0 0 # Au2 +3299 4 7 0.0 3.459499335330892e+01 2.238499569921856e+01 7.289497921241001e+01 0 0 0 # Au2 +3300 4 7 0.0 3.459499335330892e+01 2.238499569921856e+01 7.696497843065227e+01 0 0 0 # Au2 +3301 4 7 0.0 3.459499335330892e+01 2.238499569921856e+01 8.103497764836736e+01 0 0 0 # Au2 +3302 4 7 0.0 3.459499335330892e+01 2.238499569921856e+01 8.510497686660909e+01 0 0 0 # Au2 +3303 4 7 0.0 3.459499335330892e+01 2.238499569921856e+01 8.917497608485083e+01 0 0 0 # Au2 +3304 4 7 0.0 3.459499335330892e+01 2.645499491724868e+01 7.289497921241001e+01 0 0 0 # Au2 +3305 4 7 0.0 3.459499335330892e+01 2.645499491724868e+01 7.696497843065227e+01 0 0 0 # Au2 +3306 4 7 0.0 3.459499335330892e+01 2.645499491724868e+01 8.103497764836736e+01 0 0 0 # Au2 +3307 4 7 0.0 3.459499335330892e+01 2.645499491724868e+01 8.510497686660909e+01 0 0 0 # Au2 +3308 4 7 0.0 3.459499335330892e+01 2.645499491724868e+01 8.917497608485083e+01 0 0 0 # Au2 +3309 4 7 0.0 3.459499335330892e+01 3.052499413527880e+01 7.289497921241001e+01 0 0 0 # Au2 +3310 4 7 0.0 3.459499335330892e+01 3.052499413527880e+01 7.696497843065227e+01 0 0 0 # Au2 +3311 4 7 0.0 3.459499335330892e+01 3.052499413527880e+01 8.103497764836736e+01 0 0 0 # Au2 +3312 4 7 0.0 3.459499335330892e+01 3.052499413527880e+01 8.510497686660909e+01 0 0 0 # Au2 +3313 4 7 0.0 3.459499335330892e+01 3.052499413527880e+01 8.917497608485083e+01 0 0 0 # Au2 +3314 4 7 0.0 3.459499335330892e+01 3.459499335330892e+01 7.289497921241001e+01 0 0 0 # Au2 +3315 4 7 0.0 3.459499335330892e+01 3.459499335330892e+01 7.696497843065227e+01 0 0 0 # Au2 +3316 4 7 0.0 3.459499335330892e+01 3.459499335330892e+01 8.103497764836736e+01 0 0 0 # Au2 +3317 4 7 0.0 3.459499335330892e+01 3.459499335330892e+01 8.510497686660909e+01 0 0 0 # Au2 +3318 4 7 0.0 3.459499335330892e+01 3.459499335330892e+01 8.917497608485083e+01 0 0 0 # Au2 +3319 5 1 -0.8476 1.409597023111337e+01 2.028043883372699e+01 7.012951087171811e+01 0 0 0 # O +3320 5 2 0.4238 1.357600494086203e+01 1.947726723346698e+01 7.042027656743198e+01 0 0 0 # H1 +3321 5 3 0.4238 1.350718919917775e+01 2.108810210837725e+01 7.016129358362993e+01 0 0 0 # H2 +3322 6 1 -0.8476 9.861846179455148e+00 2.241285730312756e+01 4.246217706494186e+01 0 0 0 # O +3323 6 2 0.4238 9.707604863408154e+00 2.146577911622768e+01 4.274368329106177e+01 0 0 0 # H1 +3324 6 3 0.4238 1.083855649185582e+01 2.255904374831995e+01 4.230514293401640e+01 0 0 0 # H2 +3325 7 1 -0.8476 1.463260843439004e+01 2.960931430770850e+01 6.108715502291868e+01 0 0 0 # O +3326 7 2 0.4238 1.453846024287664e+01 2.896021355519248e+01 6.184200437769710e+01 0 0 0 # H1 +3327 7 3 0.4238 1.549327430927503e+01 2.943968082932848e+01 6.060708008120358e+01 0 0 0 # H2 +3328 8 1 -0.8476 1.519312862211634e+01 2.157758841103003e+01 5.770339603643561e+01 0 0 0 # O +3329 8 2 0.4238 1.558080442787727e+01 2.102995903231698e+01 5.696190919201354e+01 0 0 0 # H1 +3330 8 3 0.4238 1.466824226661319e+01 2.233649674504500e+01 5.731797982191470e+01 0 0 0 # H2 +3331 9 1 -0.8476 9.993761635893312e+00 1.904555292275578e+01 3.324440544727882e+01 0 0 0 # O +3332 9 2 0.4238 9.380211624539866e+00 1.938604849432117e+01 3.253193630111691e+01 0 0 0 # H1 +3333 9 3 0.4238 1.034572076810348e+01 1.814765734853206e+01 3.298001664287503e+01 0 0 0 # H2 +3334 10 1 -0.8476 3.820081079247241e+00 2.218595924553268e+01 6.738207840439071e+01 0 0 0 # O +3335 10 2 0.4238 4.010525219536015e+00 2.247143830684530e+01 6.644280956283785e+01 0 0 0 # H1 +3336 10 3 0.4238 3.751500105452243e+00 2.118903912450014e+01 6.742002761108709e+01 0 0 0 # H2 +3337 11 1 -0.8476 7.607107391220077e+00 2.348777450883404e+01 3.596841713386531e+01 0 0 0 # O +3338 11 2 0.4238 7.734626223873267e+00 2.256072602649560e+01 3.561583623864002e+01 0 0 0 # H1 +3339 11 3 0.4238 8.414479804369700e+00 2.403870345755443e+01 3.575718194531938e+01 0 0 0 # H2 +3340 12 1 -0.8476 6.269781659232712e+00 2.494840970644654e+01 7.040244395633940e+01 0 0 0 # O +3341 12 2 0.4238 7.098772057835102e+00 2.549836865643849e+01 7.030088959600543e+01 0 0 0 # H1 +3342 12 3 0.4238 6.134714979038510e+00 2.439427370262303e+01 6.958105276156915e+01 0 0 0 # H2 +3343 13 1 -0.8476 2.043645977878653e-01 2.443976336052325e+01 2.488103064791565e+01 0 0 0 # O +3344 13 2 0.4238 9.092939314567189e-01 2.511809823199015e+01 2.467383593913200e+01 0 0 0 # H1 +3345 13 3 0.4238 5.938564361395948e-01 2.352157525230813e+01 2.480878166275841e+01 0 0 0 # H2 +3346 14 1 -0.8476 3.223709306747995e+01 3.206067424836351e+00 6.065493143944792e+01 0 0 0 # O +3347 14 2 0.4238 3.308024822462912e+01 2.697389311441799e+00 6.048077869394572e+01 0 0 0 # H1 +3348 14 3 0.4238 3.228882818897326e+01 3.638943832664485e+00 6.155489516675362e+01 0 0 0 # H2 +3349 15 1 -0.8476 2.034992809441020e+01 6.446581738389908e+00 3.957947678503144e+01 0 0 0 # O +3350 15 2 0.4238 2.015379100851073e+01 7.300563758937644e+00 4.006138772517362e+01 0 0 0 # H1 +3351 15 3 0.4238 2.122602611275134e+01 6.525867547560135e+00 3.910391477634364e+01 0 0 0 # H2 +3352 16 1 -0.8476 1.715047641622345e+01 2.927157895390644e+01 6.232733448522852e+01 0 0 0 # O +3353 16 2 0.4238 1.646631285856835e+01 2.892750815085516e+01 6.297039647267987e+01 0 0 0 # H1 +3354 16 3 0.4238 1.780792268744638e+01 2.984549956843752e+01 6.281556879190946e+01 0 0 0 # H2 +3355 17 1 -0.8476 1.688298154955783e+01 1.908820815637969e+01 6.560928612852159e+01 0 0 0 # O +3356 17 2 0.4238 1.699272498721828e+01 1.874352985182808e+01 6.467700588428643e+01 0 0 0 # H1 +3357 17 3 0.4238 1.778073881672547e+01 1.930698806339278e+01 6.599159549125717e+01 0 0 0 # H2 +3358 18 1 -0.8476 8.865179501019787e+00 2.577657680663355e+01 5.829570899800184e+01 0 0 0 # O +3359 18 2 0.4238 8.284046613808963e+00 2.522975938358749e+01 5.769299140843212e+01 0 0 0 # H1 +3360 18 3 0.4238 8.482528045953417e+00 2.669631120691228e+01 5.838322880022308e+01 0 0 0 # H2 +3361 19 1 -0.8476 1.823056403156723e+01 1.396091860040389e+01 6.043766782921278e+01 0 0 0 # O +3362 19 2 0.4238 1.742935520115390e+01 1.418865361849391e+01 6.099101617589838e+01 0 0 0 # H1 +3363 19 3 0.4238 1.793907360625717e+01 1.372318029462572e+01 5.951111127398883e+01 0 0 0 # H2 +3364 20 1 -0.8476 4.996087929133805e+00 3.659809999828853e+01 5.181639482439406e+01 0 0 0 # O +3365 20 2 0.4238 5.285513909021939e+00 3.599728900429891e+01 5.256154712679327e+01 0 0 0 # H1 +3366 20 3 0.4238 5.541352704522666e+00 3.640410400535390e+01 5.100089186310973e+01 0 0 0 # H2 +3367 21 1 -0.8476 1.432522467704208e+00 2.851338036102705e+01 4.430816583763341e+01 0 0 0 # O +3368 21 2 0.4238 1.095510228168261e+00 2.760975171279694e+01 4.457249749847164e+01 0 0 0 # H1 +3369 21 3 0.4238 1.957621351641510e+00 2.890709869567473e+01 4.506265257926889e+01 0 0 0 # H2 +3370 22 1 -0.8476 7.624965109994292e+00 3.210669738788896e+01 2.488384005850914e+01 0 0 0 # O +3371 22 2 0.4238 8.458986505455838e+00 3.201195855300769e+01 2.542737118863063e+01 0 0 0 # H1 +3372 22 3 0.4238 7.504785854634939e+00 3.306427568592595e+01 2.462193555732951e+01 0 0 0 # H2 +3373 23 1 -0.8476 1.803531499629329e+01 5.041553884703849e+00 5.055809063343256e+01 0 0 0 # O +3374 23 2 0.4238 1.792897361308045e+01 4.340542828816117e+00 4.985291814252496e+01 0 0 0 # H1 +3375 23 3 0.4238 1.713383203395073e+01 5.368574716787569e+00 5.084160266899573e+01 0 0 0 # H2 +3376 24 1 -0.8476 1.310344355724608e+01 1.394239462129076e+01 3.305493129317804e+01 0 0 0 # O +3377 24 2 0.4238 1.270878146439239e+01 1.353407153644466e+01 3.387803960982595e+01 0 0 0 # H1 +3378 24 3 0.4238 1.248862567158824e+01 1.464971395650250e+01 3.270608815865913e+01 0 0 0 # H2 +3379 25 1 -0.8476 2.089152115653337e+01 2.801669388088873e+01 6.016655230379954e+01 0 0 0 # O +3380 25 2 0.4238 2.094382648431674e+01 2.894565758855158e+01 6.053299982420038e+01 0 0 0 # H1 +3381 25 3 0.4238 2.031884507696348e+01 2.745471277672983e+01 6.076338774704853e+01 0 0 0 # H2 +3382 26 1 -0.8476 1.448730356311150e+01 1.141835277316572e+01 3.266852728867935e+01 0 0 0 # O +3383 26 2 0.4238 1.364017236373768e+01 1.176287717398727e+01 3.307308244873758e+01 0 0 0 # H1 +3384 26 3 0.4238 1.473102757482728e+01 1.054793093321160e+01 3.309626276136414e+01 0 0 0 # H2 +3385 27 1 -0.8476 2.857590337058961e+01 1.200696101489302e+01 3.774564248626085e+01 0 0 0 # O +3386 27 2 0.4238 2.929143045281429e+01 1.138762953496497e+01 3.806881849073227e+01 0 0 0 # H1 +3387 27 3 0.4238 2.830714230705621e+01 1.175019853203758e+01 3.681729248025082e+01 0 0 0 # H2 +3388 28 1 -0.8476 2.138913395957706e+01 2.493543339992138e+01 6.194458007573713e+01 0 0 0 # O +3389 28 2 0.4238 2.124866768037989e+01 2.564109574728855e+01 6.263906052579948e+01 0 0 0 # H1 +3390 28 3 0.4238 2.216582616815125e+01 2.436175713636960e+01 6.220465309797317e+01 0 0 0 # H2 +3391 29 1 -0.8476 2.305751450856230e+01 6.283193516258287e+00 6.313756282200175e+01 0 0 0 # O +3392 29 2 0.4238 2.270418097099588e+01 6.833840290959487e+00 6.238129781413187e+01 0 0 0 # H1 +3393 29 3 0.4238 2.352692967299277e+01 6.876823533601388e+00 6.379120341403712e+01 0 0 0 # H2 +3394 30 1 -0.8476 3.252446365384667e+01 1.846942058761396e+01 5.903123046718909e+01 0 0 0 # O +3395 30 2 0.4238 3.267125101675894e+01 1.905740802421176e+01 5.823579507833700e+01 0 0 0 # H1 +3396 30 3 0.4238 3.326335210288976e+01 1.779820437021218e+01 5.909044076397905e+01 0 0 0 # H2 +3397 31 1 -0.8476 2.563944744101045e+01 3.347788106591707e+01 4.035567361745549e+01 0 0 0 # O +3398 31 2 0.4238 2.565381444199864e+01 3.247870427103474e+01 4.039352258450933e+01 0 0 0 # H1 +3399 31 3 0.4238 2.624082585864131e+01 3.384695014106988e+01 4.106428157423117e+01 0 0 0 # H2 +3400 32 1 -0.8476 3.029223512211188e+01 1.035333489449222e+01 6.078689975350482e+01 0 0 0 # O +3401 32 2 0.4238 3.102950182049498e+01 1.102369584889597e+01 6.087084743539934e+01 0 0 0 # H1 +3402 32 3 0.4238 2.945025491433488e+01 1.081674157023260e+01 6.051064482247651e+01 0 0 0 # H2 +3403 33 1 -0.8476 1.378712673332799e+01 2.797432817616538e+01 5.719957682419512e+01 0 0 0 # O +3404 33 2 0.4238 1.302260294563555e+01 2.759593277780635e+01 5.772141349913500e+01 0 0 0 # H1 +3405 33 3 0.4238 1.344297186237110e+01 2.864658267604369e+01 5.654411933385339e+01 0 0 0 # H2 +3406 34 1 -0.8476 1.836481911051522e+01 3.015724639936028e+01 2.481114320612272e+01 0 0 0 # O +3407 34 2 0.4238 1.754370666807518e+01 2.958730195854307e+01 2.484165408087321e+01 0 0 0 # H1 +3408 34 3 0.4238 1.915336333622297e+01 2.959291970341107e+01 2.456675293853346e+01 0 0 0 # H2 +3409 35 1 -0.8476 2.225792745078669e+01 8.211562164453252e+00 6.113833011353252e+01 0 0 0 # O +3410 35 2 0.4238 2.295661609400971e+01 8.785903549225518e+00 6.156489705824301e+01 0 0 0 # H1 +3411 35 3 0.4238 2.255881805144377e+01 7.945326079876316e+00 6.022259194323264e+01 0 0 0 # H2 +3412 36 1 -0.8476 2.493269631836639e+01 2.919690084834181e+01 5.677976341459285e+01 0 0 0 # O +3413 36 2 0.4238 2.520377134412274e+01 3.015780411985875e+01 5.683612341201685e+01 0 0 0 # H1 +3414 36 3 0.4238 2.487757830348335e+01 2.881155667700487e+01 5.770088506084132e+01 0 0 0 # H2 +3415 37 1 -0.8476 1.827259831715849e+01 3.056739104539926e+01 5.124065788145074e+01 0 0 0 # O +3416 37 2 0.4238 1.839819131582083e+01 3.155939067957548e+01 5.125316101749588e+01 0 0 0 # H1 +3417 37 3 0.4238 1.865574298707094e+01 3.017236567484601e+01 5.207561196394876e+01 0 0 0 # H2 +3418 38 1 -0.8476 4.654322118544199e+00 5.406087494439770e+00 2.832401103470900e+01 0 0 0 # O +3419 38 2 0.4238 5.470278272787919e+00 5.381457406436308e+00 2.774642803473424e+01 0 0 0 # H1 +3420 38 3 0.4238 4.810980749643698e+00 4.858195907795872e+00 2.914575679040469e+01 0 0 0 # H2 +3421 39 1 -0.8476 3.050264347780194e+01 3.872005154244510e+00 7.037363423580470e+01 0 0 0 # O +3422 39 2 0.4238 3.113955952975476e+01 4.627038100797520e+00 7.021788980646420e+01 0 0 0 # H1 +3423 39 3 0.4238 2.975427240224625e+01 4.182731860359045e+00 7.095962295602855e+01 0 0 0 # H2 +3424 40 1 -0.8476 2.000279121377371e+01 2.923014782207675e+01 3.151542987589178e+01 0 0 0 # O +3425 40 2 0.4238 2.044747672256433e+01 2.914893794281988e+01 3.062343606176813e+01 0 0 0 # H1 +3426 40 3 0.4238 1.949333642018513e+01 3.008964318389892e+01 3.155686346612903e+01 0 0 0 # H2 +3427 41 1 -0.8476 1.261665537081121e+01 2.433905972384458e+01 2.504142929790139e+01 0 0 0 # O +3428 41 2 0.4238 1.302759023766293e+01 2.355768758124378e+01 2.457176639233606e+01 0 0 0 # H1 +3429 41 3 0.4238 1.271566089581487e+01 2.422361176763363e+01 2.602979300032890e+01 0 0 0 # H2 +3430 42 1 -0.8476 1.636779770190943e+01 3.165478100755386e+01 4.193935225812168e+01 0 0 0 # O +3431 42 2 0.4238 1.703490835035790e+01 3.194546356250382e+01 4.262525330634066e+01 0 0 0 # H1 +3432 42 3 0.4238 1.605692532958854e+01 3.072767005200839e+01 4.214867701306558e+01 0 0 0 # H2 +3433 43 1 -0.8476 2.818791091645593e+01 2.743751462266847e+01 5.282689783253840e+01 0 0 0 # O +3434 43 2 0.4238 2.783055131135022e+01 2.836566059650739e+01 5.293097660809590e+01 0 0 0 # H1 +3435 43 3 0.4238 2.913877776788759e+01 2.740993564128969e+01 5.313525615875997e+01 0 0 0 # H2 +3436 44 1 -0.8476 3.219803361149439e+01 4.982655707181472e+00 5.792487947219542e+01 0 0 0 # O +3437 44 2 0.4238 3.140495307044438e+01 5.480504239646304e+00 5.827582578174589e+01 0 0 0 # H1 +3438 44 3 0.4238 3.253764363333037e+01 4.358294116999739e+00 5.862832161974737e+01 0 0 0 # H2 +3439 45 1 -0.8476 1.578327582627835e+01 2.773819355027898e+01 3.913302667930288e+01 0 0 0 # O +3440 45 2 0.4238 1.654577083745225e+01 2.809327388137834e+01 3.967387094570693e+01 0 0 0 # H1 +3441 45 3 0.4238 1.611432658379041e+01 2.746376784506297e+01 3.823020381210084e+01 0 0 0 # H2 +3442 46 1 -0.8476 3.463630725167695e+01 3.470505595029552e+01 2.844331574737096e+01 0 0 0 # O +3443 46 2 0.4238 3.377749575063479e+01 3.473686496949163e+01 2.793201923376437e+01 0 0 0 # H1 +3444 46 3 0.4238 3.456432389783349e+01 3.528832694521380e+01 2.925239335364153e+01 0 0 0 # H2 +3445 47 1 -0.8476 3.501866247746294e+01 3.334745232008006e+01 3.984472080769605e+01 0 0 0 # O +3446 47 2 0.4238 3.465648004184551e+01 3.329171825134075e+01 4.077515662582865e+01 0 0 0 # H1 +3447 47 3 0.4238 3.580128313588535e+01 3.396973219129757e+01 3.982841497176940e+01 0 0 0 # H2 +3448 48 1 -0.8476 5.893481807350812e+00 1.034329131864656e+01 2.484325784511893e+01 0 0 0 # O +3449 48 2 0.4238 5.315608250570760e+00 1.111083795148616e+01 2.456589969453483e+01 0 0 0 # H1 +3450 48 3 0.4238 5.357763963624515e+00 9.499096659036812e+00 2.482495507182007e+01 0 0 0 # H2 +3451 49 1 -0.8476 2.540916094253155e+01 2.191265870366487e+01 3.709896593593901e+01 0 0 0 # O +3452 49 2 0.4238 2.511815893429408e+01 2.098059449678377e+01 3.688317140322255e+01 0 0 0 # H1 +3453 49 3 0.4238 2.614450109159419e+01 2.218440988015040e+01 3.647814446715269e+01 0 0 0 # H2 +3454 50 1 -0.8476 6.857427972265790e+00 1.076542022968115e+01 3.118583324314028e+01 0 0 0 # O +3455 50 2 0.4238 7.523042567299056e+00 1.056147624190445e+01 3.046794935440673e+01 0 0 0 # H1 +3456 50 3 0.4238 6.077590202555225e+00 1.014490243645973e+01 3.110334727091537e+01 0 0 0 # H2 +3457 51 1 -0.8476 2.894117039220243e+01 2.923685757582561e+01 4.709051373983968e+01 0 0 0 # O +3458 51 2 0.4238 2.928029296180800e+01 2.851828059990619e+01 4.769766795847421e+01 0 0 0 # H1 +3459 51 3 0.4238 2.919499162160361e+01 2.902337427166043e+01 4.614711939408065e+01 0 0 0 # H2 +3460 52 1 -0.8476 1.425326826731200e+01 2.135221160644950e+01 4.858153708319607e+01 0 0 0 # O +3461 52 2 0.4238 1.501420975751622e+01 2.195721169835961e+01 4.834715245082198e+01 0 0 0 # H1 +3462 52 3 0.4238 1.420811430118325e+01 2.124277338461317e+01 4.957450113703964e+01 0 0 0 # H2 +3463 53 1 -0.8476 1.187391652920354e+01 5.140398092628003e+00 3.264262204809528e+01 0 0 0 # O +3464 53 2 0.4238 1.092553547714386e+01 5.006935722479539e+00 3.235495139270979e+01 0 0 0 # H1 +3465 53 3 0.4238 1.245178621799887e+01 5.268682569939132e+00 3.183664255590083e+01 0 0 0 # H2 +3466 54 1 -0.8476 2.952080826721605e+01 5.031274776444741e+00 6.792704843424384e+01 0 0 0 # O +3467 54 2 0.4238 2.879524977728447e+01 4.467914404263889e+00 6.753184826889091e+01 0 0 0 # H1 +3468 54 3 0.4238 3.033145753612381e+01 4.467629299149101e+00 6.808561936494652e+01 0 0 0 # H2 +3469 55 1 -0.8476 3.021185123795685e+01 3.324257727145463e+01 5.679159023202880e+01 0 0 0 # O +3470 55 2 0.4238 2.949924136480347e+01 3.287873013623381e+01 5.619176053867851e+01 0 0 0 # H1 +3471 55 3 0.4238 2.984065184124064e+01 3.336914869806318e+01 5.771147278355313e+01 0 0 0 # H2 +3472 56 1 -0.8476 7.258374260414192e+00 1.015219271813500e+01 5.825515944868522e+01 0 0 0 # O +3473 56 2 0.4238 6.770740209991251e+00 9.349398054003048e+00 5.791204580559741e+01 0 0 0 # H1 +3474 56 3 0.4238 6.708750690288591e+00 1.059973093315402e+01 5.896057896062440e+01 0 0 0 # H2 +3475 57 1 -0.8476 2.465264939337667e+00 1.694204162753489e+01 6.210810936679343e+01 0 0 0 # O +3476 57 2 0.4238 1.639632617885398e+00 1.637786478924681e+01 6.210272639798590e+01 0 0 0 # H1 +3477 57 3 0.4238 2.788573289983438e+00 1.705071537265725e+01 6.304813858895492e+01 0 0 0 # H2 +3478 58 1 -0.8476 3.459387586819817e+01 3.017446313384010e+01 6.368098859112482e+01 0 0 0 # O +3479 58 2 0.4238 3.526648992457881e+01 2.974181403226796e+01 6.308065675452287e+01 0 0 0 # H1 +3480 58 3 0.4238 3.368471365164321e+01 2.980937020913824e+01 6.348067771869145e+01 0 0 0 # H2 +3481 59 1 -0.8476 7.667376576803692e+00 2.813155689154517e+00 3.405883945669277e+01 0 0 0 # O +3482 59 2 0.4238 7.733747760173437e+00 2.572986109114971e+00 3.309038364714284e+01 0 0 0 # H1 +3483 59 3 0.4238 6.718850567882515e+00 2.719247173482211e+00 3.436128418477745e+01 0 0 0 # H2 +3484 60 1 -0.8476 3.299481673015389e+01 3.559052711965477e+01 6.126677622451199e+01 0 0 0 # O +3485 60 2 0.4238 3.305550859588860e+01 3.474553209345752e+01 6.073546357615721e+01 0 0 0 # H1 +3486 60 3 0.4238 3.203984045575452e+01 3.576594581631018e+01 6.150602885552059e+01 0 0 0 # H2 +3487 61 1 -0.8476 2.409045878039157e+01 1.448083471452770e+01 3.335338152634582e+01 0 0 0 # O +3488 61 2 0.4238 2.387906131450454e+01 1.409753785917683e+01 3.425248544798178e+01 0 0 0 # H1 +3489 61 3 0.4238 2.481837646790409e+01 1.516053501921900e+01 3.344358442389663e+01 0 0 0 # H2 +3490 62 1 -0.8476 2.957355965078817e+00 3.619685866966324e+01 4.504677483653763e+01 0 0 0 # O +3491 62 2 0.4238 2.039458098672999e+00 3.581056129137445e+01 4.513749998663720e+01 0 0 0 # H1 +3492 62 3 0.4238 2.907552503321658e+00 4.300141179591221e-01 4.454429335179072e+01 0 1 0 # H2 +3493 63 1 -0.8476 7.815622554135798e+00 3.487572370376213e+01 5.026598949365827e+01 0 0 0 # O +3494 63 2 0.4238 7.256916530662701e+00 3.440481000570710e+01 5.094869081157335e+01 0 0 0 # H1 +3495 63 3 0.4238 8.580924044833756e+00 3.428966538450645e+01 4.999982696198433e+01 0 0 0 # H2 +3496 64 1 -0.8476 2.874735422513153e+00 1.634667995617946e+00 3.627350939792503e+01 0 0 0 # O +3497 64 2 0.4238 2.025132604605806e+00 1.255948419706677e+00 3.590644024920023e+01 0 0 0 # H1 +3498 64 3 0.4238 2.816881298845971e+00 2.632917633761442e+00 3.628550036995173e+01 0 0 0 # H2 +3499 65 1 -0.8476 3.659503186908678e+01 1.777316702518164e+01 5.677203715147523e+01 0 0 0 # O +3500 65 2 0.4238 3.575101309987142e+01 1.764255399507042e+01 5.625187779544660e+01 0 0 0 # H1 +3501 65 3 0.4238 3.643895442323672e+01 1.752556134981251e+01 5.772824029937029e+01 0 0 0 # H2 +3502 66 1 -0.8476 4.329703115465104e+00 1.838583533471509e+01 4.501021361220658e+01 0 0 0 # O +3503 66 2 0.4238 3.568606615646250e+00 1.779199753143287e+01 4.527113885738093e+01 0 0 0 # H1 +3504 66 3 0.4238 4.596823897437041e+00 1.894849989839572e+01 4.579254875665961e+01 0 0 0 # H2 +3505 67 1 -0.8476 1.639043855361996e+01 1.890844231777940e+01 6.952728683859974e+01 0 0 0 # O +3506 67 2 0.4238 1.613790961079780e+01 1.844295734076134e+01 6.867902621894663e+01 0 0 0 # H1 +3507 67 3 0.4238 1.559645031539741e+01 1.939772203858503e+01 6.988809321032630e+01 0 0 0 # H2 +3508 68 1 -0.8476 4.384660732627659e+00 1.783824820494631e+01 3.260289058935729e+01 0 0 0 # O +3509 68 2 0.4238 3.597421714663874e+00 1.734933575674700e+01 3.297867317675447e+01 0 0 0 # H1 +3510 68 3 0.4238 5.092323064597840e+00 1.791992623445380e+01 3.330469962835876e+01 0 0 0 # H2 +3511 69 1 -0.8476 2.642343147712920e+00 2.815480703350779e+01 6.320850455498615e+01 0 0 0 # O +3512 69 2 0.4238 2.815880409776196e+00 2.733688839116342e+01 6.265997283489754e+01 0 0 0 # H1 +3513 69 3 0.4238 1.852757577920551e+00 2.799708155550409e+01 6.380152262757325e+01 0 0 0 # H2 +3514 70 1 -0.8476 1.643747103763033e+01 1.157691355409830e+00 4.538267334323444e+01 0 0 0 # O +3515 70 2 0.4238 1.718143919327583e+01 1.114909781717345e+00 4.604951240899111e+01 0 0 0 # H1 +3516 70 3 0.4238 1.657704104948219e+01 1.941381048696790e+00 4.477740985217191e+01 0 0 0 # H2 +3517 71 1 -0.8476 1.327166921030987e+01 1.541354394780261e+01 4.927938972640170e+01 0 0 0 # O +3518 71 2 0.4238 1.298624675367071e+01 1.606312213562512e+01 4.857470865520389e+01 0 0 0 # H1 +3519 71 3 0.4238 1.277202334905966e+01 1.559884509305751e+01 5.012556388606565e+01 0 0 0 # H2 +3520 72 1 -0.8476 2.027233950062554e+01 2.286903740872650e+01 4.025713498631580e+01 0 0 0 # O +3521 72 2 0.4238 1.933141863487700e+01 2.282054779322171e+01 4.059226166151736e+01 0 0 0 # H1 +3522 72 3 0.4238 2.067108998034871e+01 2.375063289183325e+01 4.050968332360419e+01 0 0 0 # H2 +3523 73 1 -0.8476 2.636588378104582e+01 3.914226799515984e+00 7.033186029041238e+01 0 0 0 # O +3524 73 2 0.4238 2.671547595159064e+01 3.684188107245983e+00 6.942364189749904e+01 0 0 0 # H1 +3525 73 3 0.4238 2.563786907907350e+01 3.275326455299476e+00 7.058044443456272e+01 0 0 0 # H2 +3526 74 1 -0.8476 2.104713715972316e-01 1.682910151195405e+01 5.949839934256668e+01 1 0 0 # O +3527 74 2 0.4238 8.148177041186582e-01 1.603907976486398e+01 5.939532470363567e+01 1 0 0 # H1 +3528 74 3 0.4238 3.590181720283148e+01 1.651451631125182e+01 5.963971792784989e+01 0 0 0 # H2 +3529 75 1 -0.8476 2.736628722971214e+01 1.307679503370198e+01 5.517756125384886e+01 0 0 0 # O +3530 75 2 0.4238 2.827510377828123e+01 1.311573658453215e+01 5.559292764606217e+01 0 0 0 # H1 +3531 75 3 0.4238 2.712890533542213e+01 1.212491163254710e+01 5.498375457497240e+01 0 0 0 # H2 +3532 76 1 -0.8476 2.568186463291784e+01 3.328648549731250e+01 3.771228156703502e+01 0 0 0 # O +3533 76 2 0.4238 2.574310134714752e+01 3.355460460373700e+01 3.867371560787170e+01 0 0 0 # H1 +3534 76 3 0.4238 2.605863288975491e+01 3.401388350066879e+01 3.713875647913808e+01 0 0 0 # H2 +3535 77 1 -0.8476 1.407215632130541e+01 3.088343466407973e+01 5.262219081648540e+01 0 0 0 # O +3536 77 2 0.4238 1.475708192308315e+01 3.156422796460498e+01 5.288178768634342e+01 0 0 0 # H1 +3537 77 3 0.4238 1.451981508604039e+01 3.012265899744961e+01 5.215228098852725e+01 0 0 0 # H2 +3538 78 1 -0.8476 8.961400222681851e+00 9.952375299397602e+00 2.696652777145902e+01 0 0 0 # O +3539 78 2 0.4238 9.767778951860787e+00 1.011264243367608e+01 2.639726427917387e+01 0 0 0 # H1 +3540 78 3 0.4238 8.923984659806399e+00 1.063919021041564e+01 2.769239179849575e+01 0 0 0 # H2 +3541 79 1 -0.8476 2.578360950969487e+01 2.927199478501031e+01 6.454585445131310e+01 0 0 0 # O +3542 79 2 0.4238 2.500049857727124e+01 2.909396376952640e+01 6.395000594835379e+01 0 0 0 # H1 +3543 79 3 0.4238 2.657469851953834e+01 2.875416448371096e+01 6.422024246245822e+01 0 0 0 # H2 +3544 80 1 -0.8476 1.058776754814663e+01 2.679281113981128e+01 6.701128955259317e+01 0 0 0 # O +3545 80 2 0.4238 1.097138395976225e+01 2.630405027321783e+01 6.622774345104143e+01 0 0 0 # H1 +3546 80 3 0.4238 1.121647663369304e+01 2.672614761765531e+01 6.778606312281418e+01 0 0 0 # H2 +3547 81 1 -0.8476 1.751708280104108e+01 3.275895303394084e+01 4.483851989990930e+01 0 0 0 # O +3548 81 2 0.4238 1.714485932691206e+01 3.368051956936696e+01 4.472825650572423e+01 0 0 0 # H1 +3549 81 3 0.4238 1.807392977058624e+01 3.272147231955206e+01 4.566828484026701e+01 0 0 0 # H2 +3550 82 1 -0.8476 6.566440850924671e-01 5.274074896086942e+00 5.423650699741101e+01 0 0 0 # O +3551 82 2 0.4238 2.865046421475773e-01 5.057860501453550e+00 5.333304623279986e+01 0 0 0 # H1 +3552 82 3 0.4238 7.765993674595006e-01 6.263373536433172e+00 5.431952596860059e+01 0 0 0 # H2 +3553 83 1 -0.8476 3.553927768974274e+01 2.084155533512254e+01 6.617805923216571e+01 0 0 0 # O +3554 83 2 0.4238 3.644721758574369e+01 2.069143251031776e+01 6.656934110605522e+01 0 0 0 # H1 +3555 83 3 0.4238 3.553037838995354e+01 2.053074542958361e+01 6.522763236807302e+01 0 0 0 # H2 +3556 84 1 -0.8476 2.826975701293748e+01 2.222792186137254e+01 7.019740594625614e+01 0 0 0 # O +3557 84 2 0.4238 2.903546120039811e+01 2.159264012239860e+01 7.029794158419291e+01 0 0 0 # H1 +3558 84 3 0.4238 2.792547859305087e+01 2.218916884031698e+01 6.925934210098725e+01 0 0 0 # H2 +3559 85 1 -0.8476 2.094307350456331e+01 1.806307582147323e+01 3.017614832729380e+01 0 0 0 # O +3560 85 2 0.4238 2.106174212080475e+01 1.864789368097803e+01 2.937371517390109e+01 0 0 0 # H1 +3561 85 3 0.4238 2.156585988308252e+01 1.728307013060783e+01 3.011514519787185e+01 0 0 0 # H2 +3562 86 1 -0.8476 3.418569955864503e+01 3.292693242297359e+01 4.242392547153437e+01 0 0 0 # O +3563 86 2 0.4238 3.434018760988319e+01 3.194673943910244e+01 4.254781396218535e+01 0 0 0 # H1 +3564 86 3 0.4238 3.459397207316979e+01 3.342778146147860e+01 4.318711417380742e+01 0 0 0 # H2 +3565 87 1 -0.8476 1.890254363335070e+01 3.630814267927263e+01 6.695187047004681e+01 0 0 0 # O +3566 87 2 0.4238 1.827228068527118e+01 3.611015931146287e+01 6.620116124716688e+01 0 0 0 # H1 +3567 87 3 0.4238 1.944806940227362e+01 3.549441179190401e+01 6.715246162447316e+01 0 0 0 # H2 +3568 88 1 -0.8476 9.449939804428032e+00 3.377836974581685e+01 3.760363735503833e+01 0 0 0 # O +3569 88 2 0.4238 1.021401520518466e+01 3.330360501025930e+01 3.716685314966215e+01 0 0 0 # H1 +3570 88 3 0.4238 8.695886219858030e+00 3.386574897264047e+01 3.695266786562220e+01 0 0 0 # H2 +3571 89 1 -0.8476 1.671931600937645e+01 4.250022951871702e+00 2.479898575926212e+01 0 0 0 # O +3572 89 2 0.4238 1.735161223068162e+01 3.616776982344368e+00 2.435267392140388e+01 0 0 0 # H1 +3573 89 3 0.4238 1.713961618343162e+01 5.155587565131899e+00 2.485637666378397e+01 0 0 0 # H2 +3574 90 1 -0.8476 3.033227542924227e+01 3.323732565033470e+01 4.421900653318968e+01 0 0 0 # O +3575 90 2 0.4238 2.967496403496304e+01 3.367950136811378e+01 4.482926515870524e+01 0 0 0 # H1 +3576 90 3 0.4238 2.991894263474190e+01 3.241830202735779e+01 4.382107497220452e+01 0 0 0 # H2 +3577 91 1 -0.8476 2.195196859217031e+01 2.220016042124957e+01 5.625086981135300e+01 0 0 0 # O +3578 91 2 0.4238 2.209331022599840e+01 2.148511072531549e+01 5.693550088492076e+01 0 0 0 # H1 +3579 91 3 0.4238 2.146170729892271e+01 2.296663832697449e+01 5.666577788912377e+01 0 0 0 # H2 +3580 92 1 -0.8476 1.545099118631972e+01 3.825657940339958e+00 4.800555082558537e+01 0 0 0 # O +3581 92 2 0.4238 1.507986978245970e+01 3.371065082980038e+00 4.719585492643357e+01 0 0 0 # H1 +3582 92 3 0.4238 1.511228416122572e+01 4.765733658613295e+00 4.804464563009383e+01 0 0 0 # H2 +3583 93 1 -0.8476 5.461467197245120e+00 2.528754285186278e+01 6.465454558549416e+01 0 0 0 # O +3584 93 2 0.4238 5.333913358688476e+00 2.600171966935590e+01 6.396630528672735e+01 0 0 0 # H1 +3585 93 3 0.4238 5.786371702699192e+00 2.569933799851379e+01 6.550592977292638e+01 0 0 0 # H2 +3586 94 1 -0.8476 2.167514052515213e+01 3.458769406958787e+01 4.949110619977620e+01 0 0 0 # O +3587 94 2 0.4238 2.191840576652584e+01 3.377146201363583e+01 4.896710194668370e+01 0 0 0 # H1 +3588 94 3 0.4238 2.155781483864445e+01 3.536104241402542e+01 4.886808114151288e+01 0 0 0 # H2 +3589 95 1 -0.8476 2.818205569630976e+01 1.145932004739112e+01 2.552628429613241e+01 0 0 0 # O +3590 95 2 0.4238 2.896139641681400e+01 1.090123020726342e+01 2.524140363761585e+01 0 0 0 # H1 +3591 95 3 0.4238 2.734533520854576e+01 1.091406042596034e+01 2.547545137430328e+01 0 0 0 # H2 +3592 96 1 -0.8476 4.994876912153806e+00 1.989536219563710e+01 4.723696973188724e+01 0 0 0 # O +3593 96 2 0.4238 4.534710729982312e+00 1.981842828426980e+01 4.812145912516365e+01 0 0 0 # H1 +3594 96 3 0.4238 5.837682507052888e+00 2.042272550781103e+01 4.734448666734571e+01 0 0 0 # H2 +3595 97 1 -0.8476 3.462657700630570e+01 1.307990765042040e+01 2.572513961230604e+01 0 0 0 # O +3596 97 2 0.4238 3.459411773880122e+01 1.301980733985415e+01 2.672280061862727e+01 0 0 0 # H1 +3597 97 3 0.4238 3.553301379627975e+01 1.280559525880626e+01 2.540401940048620e+01 0 0 0 # H2 +3598 98 1 -0.8476 1.479591212601145e+01 1.137690668958071e+01 2.793154269868020e+01 0 0 0 # O +3599 98 2 0.4238 1.463648988285836e+01 1.102685327173370e+01 2.700848236638541e+01 0 0 0 # H1 +3600 98 3 0.4238 1.496222487799706e+01 1.236211279679613e+01 2.789028478195354e+01 0 0 0 # H2 +3601 99 1 -0.8476 2.660514566227620e+01 1.100625998110798e+01 2.830996565458141e+01 0 0 0 # O +3602 99 2 0.4238 2.576659081030077e+01 1.108518079284759e+01 2.777090121708010e+01 0 0 0 # H1 +3603 99 3 0.4238 2.637389064809751e+01 1.096516837294328e+01 2.928198715524196e+01 0 0 0 # H2 +3604 100 1 -0.8476 2.867822125335022e+01 3.360981559159483e+01 2.773575047263564e+01 0 0 0 # O +3605 100 2 0.4238 2.914765621910495e+01 3.300055697685072e+01 2.837483416374572e+01 0 0 0 # H1 +3606 100 3 0.4238 2.781591804145809e+01 3.391575134066093e+01 2.813927209320460e+01 0 0 0 # H2 +3607 101 1 -0.8476 1.022779495661555e+01 2.407958504081764e+00 5.384407306502604e+01 0 0 0 # O +3608 101 2 0.4238 1.013535771412229e+01 3.187649435558769e+00 5.446337156480664e+01 0 0 0 # H1 +3609 101 3 0.4238 1.119421580010376e+01 2.264225218090242e+00 5.363108312035124e+01 0 0 0 # H2 +3610 102 1 -0.8476 1.861243366321655e+01 2.521058175866249e+01 4.107393362547027e+01 0 0 0 # O +3611 102 2 0.4238 1.830987132799938e+01 2.433551822287773e+01 4.145170745695474e+01 0 0 0 # H1 +3612 102 3 0.4238 1.837392275633437e+01 2.594716657600594e+01 4.170682269918286e+01 0 0 0 # H2 +3613 103 1 -0.8476 3.432551547741930e+01 3.332031165524428e+01 5.526401094555295e+01 0 0 0 # O +3614 103 2 0.4238 3.511234145286845e+01 3.388865935443055e+01 5.550459148871109e+01 0 0 0 # H1 +3615 103 3 0.4238 3.451594375325983e+01 3.283032245346092e+01 5.441334010869950e+01 0 0 0 # H2 +3616 104 1 -0.8476 2.841948943071602e+01 2.592329708795230e+01 3.786164468090477e+01 0 0 0 # O +3617 104 2 0.4238 2.742991429151210e+01 2.606717748483830e+01 3.786736327657367e+01 0 0 0 # H1 +3618 104 3 0.4238 2.871888568431106e+01 2.562984597233477e+01 3.876952217784720e+01 0 0 0 # H2 +3619 105 1 -0.8476 9.888588407144420e+00 2.673113830709948e+01 6.347416805979660e+01 0 0 0 # O +3620 105 2 0.4238 9.368320005794180e+00 2.723121304699665e+01 6.416643914957419e+01 0 0 0 # H1 +3621 105 3 0.4238 1.046336612464944e+01 2.604510323549166e+01 6.392023943580234e+01 0 0 0 # H2 +3622 106 1 -0.8476 2.390678231153052e+01 1.015168343825955e+01 7.030190163833954e+01 0 0 0 # O +3623 106 2 0.4238 2.393550934905762e+01 1.115093564380829e+01 7.032765056952213e+01 0 0 0 # H1 +3624 106 3 0.4238 2.465796890511051e+01 9.782434390455771e+00 7.084904609680464e+01 0 0 0 # H2 +3625 107 1 -0.8476 1.724133823606213e+01 9.085360258907629e+00 6.033343897030663e+01 0 0 0 # O +3626 107 2 0.4238 1.718870527104802e+01 9.476657287775154e+00 5.941468457934138e+01 0 0 0 # H1 +3627 107 3 0.4238 1.803860339062072e+01 8.484862884699229e+00 6.039479367265893e+01 0 0 0 # H2 +3628 108 1 -0.8476 1.395772558219518e+01 2.362615009688729e+01 6.144384376359730e+01 0 0 0 # O +3629 108 2 0.4238 1.458723765403122e+01 2.312571224847485e+01 6.084947878486873e+01 0 0 0 # H1 +3630 108 3 0.4238 1.301660084160856e+01 2.345350266739576e+01 6.115320601637135e+01 0 0 0 # H2 +3631 109 1 -0.8476 2.200802732744462e+01 3.035430134538587e+01 6.309858417044034e+01 0 0 0 # O +3632 109 2 0.4238 2.255948490886385e+01 2.952201816520720e+01 6.304208229044200e+01 0 0 0 # H1 +3633 109 3 0.4238 2.147634323174098e+01 3.045953803802655e+01 6.225820897046102e+01 0 0 0 # H2 +3634 110 1 -0.8476 1.278559770656156e+01 3.373579890818205e+01 2.815646310975178e+01 0 0 0 # O +3635 110 2 0.4238 1.198451641253412e+01 3.427538865081738e+01 2.841550905712949e+01 0 0 0 # H1 +3636 110 3 0.4238 1.249947541091409e+01 3.296945372213263e+01 2.758127416674848e+01 0 0 0 # H2 +3637 111 1 -0.8476 1.657487947935096e+01 1.762162776420840e-01 5.774328454388164e+01 0 1 0 # O +3638 111 2 0.4238 1.601760411440137e+01 3.630580308438428e+01 5.708069036280229e+01 0 0 0 # H1 +3639 111 3 0.4238 1.611806492861447e+01 1.731470826764669e-01 5.863283737866207e+01 0 1 0 # H2 +3640 112 1 -0.8476 8.955453676593775e+00 1.715692177253212e+01 6.149939699037741e+01 0 0 0 # O +3641 112 2 0.4238 8.459533025421759e+00 1.790942447470178e+01 6.106604307946538e+01 0 0 0 # H1 +3642 112 3 0.4238 8.898706424088257e+00 1.724909300913482e+01 6.249351842703383e+01 0 0 0 # H2 +3643 113 1 -0.8476 5.298570913793665e+00 3.545452779783793e+01 5.433835537349565e+01 0 0 0 # O +3644 113 2 0.4238 4.720795530398001e+00 3.478183276978583e+01 5.480057848842026e+01 0 0 0 # H1 +3645 113 3 0.4238 4.874621538141951e+00 3.635796110568040e+01 5.440213926524878e+01 0 0 0 # H2 +3646 114 1 -0.8476 8.836901571332065e-02 2.991899920923228e+01 5.228737481147355e+01 1 0 0 # O +3647 114 2 0.4238 5.825639531585372e-01 3.044347837246473e+01 5.159405946116097e+01 1 0 0 # H1 +3648 114 3 0.4238 3.579890430204850e+01 3.029626134560110e+01 5.239811805477360e+01 0 0 0 # H2 +3649 115 1 -0.8476 3.187154326378217e+01 7.080693134618880e+00 3.801301785184629e+01 0 0 0 # O +3650 115 2 0.4238 3.170651994288630e+01 6.756911192431718e+00 3.894464319344073e+01 0 0 0 # H1 +3651 115 3 0.4238 3.116807277745564e+01 7.745490929335687e+00 3.776168861263371e+01 0 0 0 # H2 +3652 116 1 -0.8476 2.223498312008823e+01 1.324236838070584e+01 4.561525188968081e+01 0 0 0 # O +3653 116 2 0.4238 2.306759496594766e+01 1.306654528763625e+01 4.509005005443395e+01 0 0 0 # H1 +3654 116 3 0.4238 2.161004786165033e+01 1.246771652908865e+01 4.551848598093935e+01 0 0 0 # H2 +3655 117 1 -0.8476 2.896330926760036e+01 2.061368348548275e+01 4.448748003402640e+01 0 0 0 # O +3656 117 2 0.4238 2.958557404627252e+01 1.996010096735956e+01 4.405665574034948e+01 0 0 0 # H1 +3657 117 3 0.4238 2.902571282398022e+01 2.052762690188969e+01 4.548181055926545e+01 0 0 0 # H2 +3658 118 1 -0.8476 1.414391901616021e+01 1.261143116421234e+01 6.500112910758409e+01 0 0 0 # O +3659 118 2 0.4238 1.456579829131416e+01 1.170480486305933e+01 6.499481569384088e+01 0 0 0 # H1 +3660 118 3 0.4238 1.445919512765145e+01 1.312019200842533e+01 6.580222623418551e+01 0 0 0 # H2 +3661 119 1 -0.8476 5.875593811888560e-01 3.809768706112520e-01 3.511029109798407e+01 1 1 0 # O +3662 119 2 0.4238 3.657178024432443e+01 1.140273281928937e+00 3.519054435103152e+01 0 1 0 # H1 +3663 119 3 0.4238 4.253691015605961e-01 3.635605185238979e+01 3.584837644516182e+01 1 0 0 # H2 +3664 120 1 -0.8476 1.758727410753116e+00 4.411255542382274e+00 7.012264869555048e+01 0 0 0 # O +3665 120 2 0.4238 1.560556957787225e+00 4.572033733730791e+00 6.915576086508413e+01 0 0 0 # H1 +3666 120 3 0.4238 2.403533894010372e+00 5.101922734544669e+00 7.045005770825497e+01 0 0 0 # H2 +3667 121 1 -0.8476 3.146945077531086e+01 1.844644234609918e+01 5.140488441005561e+01 0 0 0 # O +3668 121 2 0.4238 3.242813573498437e+01 1.816601627971900e+01 5.145260834555071e+01 0 0 0 # H1 +3669 121 3 0.4238 3.123811502720569e+01 1.898233257823606e+01 5.221685647427797e+01 0 0 0 # H2 +3670 122 1 -0.8476 8.927955233039937e+00 3.601609219287071e+01 6.195338129179177e+01 0 0 0 # O +3671 122 2 0.4238 8.805219498380495e+00 3.612858477372941e+01 6.293942109503953e+01 0 0 0 # H1 +3672 122 3 0.4238 8.349362318227321e+00 4.194141121807117e-02 6.146851594364686e+01 0 1 0 # H2 +3673 123 1 -0.8476 1.617901851624906e+01 7.685829695009422e+00 6.449776285424792e+01 0 0 0 # O +3674 123 2 0.4238 1.649777582030377e+01 6.945040063346627e+00 6.390647805315645e+01 0 0 0 # H1 +3675 123 3 0.4238 1.678579483485421e+01 7.765608392338315e+00 6.528861750022496e+01 0 0 0 # H2 +3676 124 1 -0.8476 2.024524494205291e+01 1.144596557585453e+01 3.298145817275014e+01 0 0 0 # O +3677 124 2 0.4238 1.942810476675576e+01 1.119997773521152e+01 3.246014721053187e+01 0 0 0 # H1 +3678 124 3 0.4238 2.098334579275464e+01 1.080678644107985e+01 3.276547120844020e+01 0 0 0 # H2 +3679 125 1 -0.8476 2.648214526806683e+00 2.155949703015209e+01 5.182374090673741e+01 0 0 0 # O +3680 125 2 0.4238 2.202524596293891e+00 2.245436758054220e+01 5.184741196115194e+01 0 0 0 # H1 +3681 125 3 0.4238 1.970364417196560e+00 2.085499251181236e+01 5.161353685018474e+01 0 0 0 # H2 +3682 126 1 -0.8476 1.660448698434485e+01 2.797675353579454e+01 5.724034448093111e+01 0 0 0 # O +3683 126 2 0.4238 1.563870631690364e+01 2.800715955448010e+01 5.749790302807901e+01 0 0 0 # H1 +3684 126 3 0.4238 1.689892608765021e+01 2.702424035523466e+01 5.716277206322511e+01 0 0 0 # H2 +3685 127 1 -0.8476 3.070300569289889e+01 2.186572794358653e+00 4.587216810175670e+01 0 0 0 # O +3686 127 2 0.4238 3.152948472415802e+01 2.623038083796650e+00 4.622772916871759e+01 0 0 0 # H1 +3687 127 3 0.4238 3.094431886444346e+01 1.317088751704463e+00 4.544117081419948e+01 0 0 0 # H2 +3688 128 1 -0.8476 1.019930371255444e+01 3.267896818311196e+01 4.648190867642009e+01 0 0 0 # O +3689 128 2 0.4238 1.061146091165286e+01 3.303893453353513e+01 4.731889368007133e+01 0 0 0 # H1 +3690 128 3 0.4238 1.091543301377554e+01 3.230854183617273e+01 4.589035447682888e+01 0 0 0 # H2 +3691 129 1 -0.8476 8.089610471297162e+00 2.212906586559970e+01 4.040815002516930e+01 0 0 0 # O +3692 129 2 0.4238 7.917837528264167e+00 2.304750058133146e+01 4.005182861714396e+01 0 0 0 # H1 +3693 129 3 0.4238 8.814791049661288e+00 2.216848648776011e+01 4.109557446273378e+01 0 0 0 # H2 +3694 130 1 -0.8476 3.416707593162382e+01 1.295674023670644e+01 4.518877887114667e+01 0 0 0 # O +3695 130 2 0.4238 3.360728870375075e+01 1.315410001529752e+01 4.599356491792150e+01 0 0 0 # H1 +3696 130 3 0.4238 3.367143980623401e+01 1.322739503611847e+01 4.436350072826430e+01 0 0 0 # H2 +3697 131 1 -0.8476 9.760405879616897e+00 6.101733063134893e+00 2.485235391004152e+01 0 0 0 # O +3698 131 2 0.4238 9.211207115665459e+00 6.936759590535644e+00 2.481911779402122e+01 0 0 0 # H1 +3699 131 3 0.4238 9.157692862407091e+00 5.304671066086972e+00 2.481463901171888e+01 0 0 0 # H2 +3700 132 1 -0.8476 1.187169983796448e+01 3.419846654472627e+01 6.710362465565383e+01 0 0 0 # O +3701 132 2 0.4238 1.219376491559969e+01 3.325255006153145e+01 6.706477470539315e+01 0 0 0 # H1 +3702 132 3 0.4238 1.242205566880591e+01 3.476346090503004e+01 6.648890272185110e+01 0 0 0 # H2 +3703 133 1 -0.8476 1.424570866172364e+01 1.387291739828232e+01 3.644615609588986e+01 0 0 0 # O +3704 133 2 0.4238 1.361664851972746e+01 1.432837334288167e+01 3.707610564421034e+01 0 0 0 # H1 +3705 133 3 0.4238 1.394392224595300e+01 1.293137495662802e+01 3.629643635319208e+01 0 0 0 # H2 +3706 134 1 -0.8476 1.747614149321234e+01 3.413354396586382e+01 3.144232921610178e+01 0 0 0 # O +3707 134 2 0.4238 1.784964983629621e+01 3.450287550581177e+01 3.229325750682084e+01 0 0 0 # H1 +3708 134 3 0.4238 1.726476406804177e+01 3.488495758405422e+01 3.081727691412692e+01 0 0 0 # H2 +3709 135 1 -0.8476 4.587456783885283e+00 1.195539150413630e+01 5.464020836804667e+01 0 0 0 # O +3710 135 2 0.4238 5.302948785661404e+00 1.253858853413396e+01 5.502484537974394e+01 0 0 0 # H1 +3711 135 3 0.4238 4.243031928331710e+00 1.236391323688698e+01 5.379494230124148e+01 0 0 0 # H2 +3712 136 1 -0.8476 1.598516414929539e+01 1.688916978196447e+01 3.662609906571968e+01 0 0 0 # O +3713 136 2 0.4238 1.524980656016803e+01 1.756012516635596e+01 3.672128993694773e+01 0 0 0 # H1 +3714 136 3 0.4238 1.663145785596039e+01 1.719963269730262e+01 3.592902630467570e+01 0 0 0 # H2 +3715 137 1 -0.8476 7.583365307808897e+00 4.505782893565602e+00 2.823634588537139e+01 0 0 0 # O +3716 137 2 0.4238 7.667008062490749e+00 5.139759686279518e+00 2.746753477758806e+01 0 0 0 # H1 +3717 137 3 0.4238 8.345570501615912e+00 3.858680040775181e+00 2.821918944863902e+01 0 0 0 # H2 +3718 138 1 -0.8476 8.617941196306012e+00 3.051949626713141e+01 3.309271930431096e+01 0 0 0 # O +3719 138 2 0.4238 8.357894254416282e+00 2.992265424826804e+01 3.385176370402522e+01 0 0 0 # H1 +3720 138 3 0.4238 8.223011116300849e+00 3.142753771423777e+01 3.323230500537549e+01 0 0 0 # H2 +3721 139 1 -0.8476 2.614757843109929e+01 3.553430476814658e+01 4.841318178042498e+01 0 0 0 # O +3722 139 2 0.4238 2.636950317850415e+01 3.515837499524229e+01 4.931285913764780e+01 0 0 0 # H1 +3723 139 3 0.4238 2.690148845497471e+01 3.535404866515757e+01 4.778142190033910e+01 0 0 0 # H2 +3724 140 1 -0.8476 3.478213622760988e+01 2.848297590781677e+01 3.969688927294461e+01 0 0 0 # O +3725 140 2 0.4238 3.424180964774617e+01 2.814416008557640e+01 3.892666577114309e+01 0 0 0 # H1 +3726 140 3 0.4238 3.521999079291984e+01 2.934544474850880e+01 3.944307025627066e+01 0 0 0 # H2 +3727 141 1 -0.8476 3.368030939347296e+01 2.017941515799928e+01 4.848926505652868e+01 0 0 0 # O +3728 141 2 0.4238 3.435940843130692e+01 2.082486857357738e+01 4.813968299821200e+01 0 0 0 # H1 +3729 141 3 0.4238 3.382969617413092e+01 1.928154954030452e+01 4.807512238665198e+01 0 0 0 # H2 +3730 142 1 -0.8476 1.425462558906374e+01 2.682516095156539e+01 2.476969501228520e+01 0 0 0 # O +3731 142 2 0.4238 1.355717811679274e+01 2.752546663347835e+01 2.461760226683626e+01 0 0 0 # H1 +3732 142 3 0.4238 1.382054548300071e+01 2.592507529030772e+01 2.480729139554679e+01 0 0 0 # H2 +3733 143 1 -0.8476 3.237545274262948e+01 8.730216368819370e+00 4.193566258695618e+01 0 0 0 # O +3734 143 2 0.4238 3.217068759813935e+01 7.818721043543717e+00 4.157895440506048e+01 0 0 0 # H1 +3735 143 3 0.4238 3.296239777369186e+01 8.648794591652678e+00 4.274118058317133e+01 0 0 0 # H2 +3736 144 1 -0.8476 1.845412616684818e+01 2.703835379475574e+01 6.134455201570088e+01 0 0 0 # O +3737 144 2 0.4238 1.827324658205360e+01 2.798234445304955e+01 6.162051836533782e+01 0 0 0 # H1 +3738 144 3 0.4238 1.838273679355898e+01 2.643860143579447e+01 6.214154252666865e+01 0 0 0 # H2 +3739 145 1 -0.8476 1.589845244342221e+01 4.969780870846786e-01 6.031209590382799e+01 0 0 0 # O +3740 145 2 0.4238 1.578474019251794e+01 1.344308535112193e+00 6.083083847810807e+01 0 0 0 # H1 +3741 145 3 0.4238 1.502529455847760e+01 2.400148743503591e-01 5.989789977370782e+01 0 0 0 # H2 +3742 146 1 -0.8476 2.826352025585689e+01 2.985102177377798e+01 6.988972258807652e+01 0 0 0 # O +3743 146 2 0.4238 2.747299444356972e+01 2.923882303807679e+01 6.990630123358515e+01 0 0 0 # H1 +3744 146 3 0.4238 2.909442383778203e+01 2.932763820576906e+01 7.007856664509266e+01 0 0 0 # H2 +3745 147 1 -0.8476 2.325203007135035e+01 1.763807911451177e+00 3.097621788355231e+01 0 0 0 # O +3746 147 2 0.4238 2.337833414561574e+01 2.746727046330130e+00 3.084238791942141e+01 0 0 0 # H1 +3747 147 3 0.4238 2.311497823235352e+01 1.574711748852448e+00 3.194856177187764e+01 0 0 0 # H2 +3748 148 1 -0.8476 1.753708701731134e+00 2.002257287546034e+01 2.744759652600864e+01 0 0 0 # O +3749 148 2 0.4238 1.200104733639064e+00 1.942687929018209e+01 2.802954583974521e+01 0 0 0 # H1 +3750 148 3 0.4238 1.962039245980545e+00 1.955125756915453e+01 2.659059391940438e+01 0 0 0 # H2 +3751 149 1 -0.8476 9.046164406183113e+00 2.282547175317963e+01 3.204400189526408e+01 0 0 0 # O +3752 149 2 0.4238 8.871133486025222e+00 2.184130398211798e+01 3.207177076813350e+01 0 0 0 # H1 +3753 149 3 0.4238 8.677273224175238e+00 2.320581552443841e+01 3.119591519901644e+01 0 0 0 # H2 +3754 150 1 -0.8476 4.862501322765426e-01 1.343963880797593e+01 3.977059383598882e+01 1 0 0 # O +3755 150 2 0.4238 3.625080522770750e+01 1.339548450589107e+01 4.026965386120131e+01 0 0 0 # H1 +3756 150 3 0.4238 4.040331592004269e-01 1.292866247574469e+01 3.891494392542598e+01 1 0 0 # H2 +3757 151 1 -0.8476 2.507484217491918e+01 2.817923843597982e+01 6.000534973956026e+01 0 0 0 # O +3758 151 2 0.4238 2.447791731077789e+01 2.829790408496219e+01 6.079881831378719e+01 0 0 0 # H1 +3759 151 3 0.4238 2.510586901211509e+01 2.721203064017114e+01 5.975327907056624e+01 0 0 0 # H2 +3760 152 1 -0.8476 2.282587948880226e+01 1.938273891941074e+01 6.527657301414268e+01 0 0 0 # O +3761 152 2 0.4238 2.363572847694343e+01 1.892456054240893e+01 6.564292039720726e+01 0 0 0 # H1 +3762 152 3 0.4238 2.252220876591252e+01 2.008675569584853e+01 6.591855251597590e+01 0 0 0 # H2 +3763 153 1 -0.8476 2.000176054191577e+01 1.498244545868435e+01 4.029187228059978e+01 0 0 0 # O +3764 153 2 0.4238 1.940990407607237e+01 1.436646124837161e+01 3.977200443125530e+01 0 0 0 # H1 +3765 153 3 0.4238 1.948119874276044e+01 1.539094145075996e+01 4.104163200335899e+01 0 0 0 # H2 +3766 154 1 -0.8476 7.583323485023975e+00 1.810351640698048e+01 4.562717462007470e+01 0 0 0 # O +3767 154 2 0.4238 6.772673014603651e+00 1.850892764795206e+01 4.520470478682680e+01 0 0 0 # H1 +3768 154 3 0.4238 7.611551173845028e+00 1.712500257538668e+01 4.542295146813596e+01 0 0 0 # H2 +3769 155 1 -0.8476 1.593824882209076e+00 2.393587385993735e+01 5.158792341425554e+01 0 0 0 # O +3770 155 2 0.4238 1.556182283400034e+00 2.441394028794227e+01 5.246543622307932e+01 0 0 0 # H1 +3771 155 3 0.4238 1.173938781409974e+00 2.450429928709121e+01 5.088040564202135e+01 0 0 0 # H2 +3772 156 1 -0.8476 3.027565778779212e+01 2.455527290514932e+01 7.012829937595161e+01 0 0 0 # O +3773 156 2 0.4238 2.931397249864614e+01 2.473432349401954e+01 7.033589396461372e+01 0 0 0 # H1 +3774 156 3 0.4238 3.039688111638143e+01 2.449348498892914e+01 6.913760246146012e+01 0 0 0 # H2 +3775 157 1 -0.8476 5.436751024456849e+00 4.616806578511295e+00 5.530196531587554e+01 0 0 0 # O +3776 157 2 0.4238 5.462686692539793e+00 4.748987020756110e+00 5.629284820204809e+01 0 0 0 # H1 +3777 157 3 0.4238 4.516924658093653e+00 4.336975352012083e+00 5.502699775849293e+01 0 0 0 # H2 +3778 158 1 -0.8476 3.764665998032103e+00 2.647936291769778e+01 3.577367220290878e+01 0 0 0 # O +3779 158 2 0.4238 4.587166021869798e+00 2.641586719149769e+01 3.520846849674992e+01 0 0 0 # H1 +3780 158 3 0.4238 2.985708242413355e+00 2.610300804378928e+01 3.527209962705069e+01 0 0 0 # H2 +3781 159 1 -0.8476 2.187682530385783e+01 5.176231411896755e+00 5.141378633262884e+01 0 0 0 # O +3782 159 2 0.4238 2.210494525245759e+01 4.807103537596848e+00 5.231472974612184e+01 0 0 0 # H1 +3783 159 3 0.4238 2.194952500312731e+01 4.451574944154562e+00 5.072852653538516e+01 0 0 0 # H2 +3784 160 1 -0.8476 2.605388784348073e+01 3.233235031702100e+01 6.082575857273473e+01 0 0 0 # O +3785 160 2 0.4238 2.521144562325656e+01 3.220925395550397e+01 6.135028847276348e+01 0 0 0 # H1 +3786 160 3 0.4238 2.633220182862927e+01 3.329213161764413e+01 6.086256079937780e+01 0 0 0 # H2 +3787 161 1 -0.8476 1.674974304429708e+01 3.468812101559712e+01 7.013804715737820e+01 0 0 0 # O +3788 161 2 0.4238 1.614371832566583e+01 3.440251237083256e+01 6.939564903556023e+01 0 0 0 # H1 +3789 161 3 0.4238 1.729187576350910e+01 3.390603442771850e+01 7.044533514881320e+01 0 0 0 # H2 +3790 162 1 -0.8476 2.209476876610984e+00 3.428821894190251e+01 5.757074232903775e+01 0 0 0 # O +3791 162 2 0.4238 2.014583533019737e+00 3.380954089938761e+01 5.842682476020032e+01 0 0 0 # H1 +3792 162 3 0.4238 1.362055580913459e+00 3.467031293860477e+01 5.720213069446323e+01 0 0 0 # H2 +3793 163 1 -0.8476 1.590917588275322e+01 3.201178563215578e+01 3.728673070605925e+01 0 0 0 # O +3794 163 2 0.4238 1.536332706779887e+01 3.235643397041822e+01 3.652301621879088e+01 0 0 0 # H1 +3795 163 3 0.4238 1.543440778099603e+01 3.219858409077631e+01 3.814678582502761e+01 0 0 0 # H2 +3796 164 1 -0.8476 3.298296771798774e+01 2.309572610821182e+01 6.323934638918735e+01 0 0 0 # O +3797 164 2 0.4238 3.389903971518402e+01 2.331445036795720e+01 6.290324368640991e+01 0 0 0 # H1 +3798 164 3 0.4238 3.285407104610042e+01 2.210408393476940e+01 6.323437865054942e+01 0 0 0 # H2 +3799 165 1 -0.8476 1.834962355645895e+01 3.531004443237336e+01 3.371644296578427e+01 0 0 0 # O +3800 165 2 0.4238 1.920929365683583e+01 3.491697507211158e+01 3.404272047989870e+01 0 0 0 # H1 +3801 165 3 0.4238 1.761403562174327e+01 3.507730135840933e+01 3.435263025680853e+01 0 0 0 # H2 +3802 166 1 -0.8476 2.528971065100865e+01 4.626832369577709e+00 5.343421561282761e+01 0 0 0 # O +3803 166 2 0.4238 2.522369975424043e+01 3.649914829919275e+00 5.363736061173272e+01 0 0 0 # H1 +3804 166 3 0.4238 2.625247110923576e+01 4.891440449537937e+00 5.337882546634375e+01 0 0 0 # H2 +3805 167 1 -0.8476 1.838529918852092e+01 3.024413006901292e+00 4.415234874775270e+01 0 0 0 # O +3806 167 2 0.4238 1.877811943187724e+01 2.604862968113455e+00 4.333401921532073e+01 0 0 0 # H1 +3807 167 3 0.4238 1.907756847118652e+01 3.588045604426457e+00 4.460298689140200e+01 0 0 0 # H2 +3808 168 1 -0.8476 2.448644272098228e+01 8.795013359414658e-01 4.837747834234482e+01 0 0 0 # O +3809 168 2 0.4238 2.357350957178520e+01 4.934410938476101e-01 4.824517654644191e+01 0 0 0 # H1 +3810 168 3 0.4238 2.514048994881925e+01 1.406332159084032e-01 4.853961819717092e+01 0 0 0 # H2 +3811 169 1 -0.8476 4.538676201233605e+00 1.996430313330912e+01 5.062900618503308e+01 0 0 0 # O +3812 169 2 0.4238 5.330497306187731e+00 2.051935549830037e+01 5.088381871492908e+01 0 0 0 # H1 +3813 169 3 0.4238 3.699043966515362e+00 2.044989209274436e+01 5.087234604348002e+01 0 0 0 # H2 +3814 170 1 -0.8476 2.626616181160113e+01 3.623334103015782e+00 5.598586267402474e+01 0 0 0 # O +3815 170 2 0.4238 2.568045802667094e+01 3.080684590577639e+00 5.538380305251073e+01 0 0 0 # H1 +3816 170 3 0.4238 2.600569415039772e+01 4.586856029499058e+00 5.592441922580772e+01 0 0 0 # H2 +3817 171 1 -0.8476 3.792178991514342e+00 1.826753619274056e+01 7.027504835971396e+01 0 0 0 # O +3818 171 2 0.4238 4.537929281897669e+00 1.827866776890267e+01 6.960892094900538e+01 0 0 0 # H1 +3819 171 3 0.4238 3.965692072481446e+00 1.755779572752203e+01 7.095780367138532e+01 0 0 0 # H2 +3820 172 1 -0.8476 4.754439489727773e+00 3.482432344108253e+00 3.874495138591301e+01 0 0 0 # O +3821 172 2 0.4238 5.745987100536603e+00 3.387537949176782e+00 3.865651159634223e+01 0 0 0 # H1 +3822 172 3 0.4238 4.340824620988931e+00 3.520737088437280e+00 3.783530931809316e+01 0 0 0 # H2 +3823 173 1 -0.8476 1.620308522921050e+01 3.462860703415776e+00 5.497248629259742e+01 0 0 0 # O +3824 173 2 0.4238 1.644516383175761e+01 2.650589892984736e+00 5.444181952747577e+01 0 0 0 # H1 +3825 173 3 0.4238 1.646085423235163e+01 3.325224966842572e+00 5.592883595558077e+01 0 0 0 # H2 +3826 174 1 -0.8476 1.331597319069369e+01 2.600320172369530e+00 3.690040304326268e+01 0 0 0 # O +3827 174 2 0.4238 1.294205143621585e+01 3.355654776891914e+00 3.636221600184783e+01 0 0 0 # H1 +3828 174 3 0.4238 1.421307768690748e+01 2.345829281953292e+00 3.653925066210080e+01 0 0 0 # H2 +3829 175 1 -0.8476 1.860215909318121e+01 1.631626053139528e+01 4.242245740409889e+01 0 0 0 # O +3830 175 2 0.4238 1.907887524981094e+01 1.640830416650093e+01 4.329667870936130e+01 0 0 0 # H1 +3831 175 3 0.4238 1.762089329414535e+01 1.644871190100910e+01 4.256234049138867e+01 0 0 0 # H2 +3832 176 1 -0.8476 2.348554298127698e+01 7.696071060743882e+00 5.874571958771003e+01 0 0 0 # O +3833 176 2 0.4238 2.284732397713561e+01 7.114283540015591e+00 5.824154403043581e+01 0 0 0 # H1 +3834 176 3 0.4238 2.442276982901030e+01 7.398787483016756e+00 5.856345187541222e+01 0 0 0 # H2 +3835 177 1 -0.8476 1.225606318048506e+01 2.410667438925627e+01 3.096571722483300e+01 0 0 0 # O +3836 177 2 0.4238 1.220291819355336e+01 2.359265789882224e+01 3.010958879858133e+01 0 0 0 # H1 +3837 177 3 0.4238 1.286411041486500e+01 2.489150469561913e+01 3.084607955300883e+01 0 0 0 # H2 +3838 178 1 -0.8476 2.981508974865150e+01 1.726195561234095e+01 5.915957385096618e+01 0 0 0 # O +3839 178 2 0.4238 2.997205875740820e+01 1.649944936135583e+01 5.853192890681166e+01 0 0 0 # H1 +3840 178 3 0.4238 3.065082690824324e+01 1.780521021895052e+01 5.923964294978045e+01 0 0 0 # H2 +3841 179 1 -0.8476 3.269396338057965e+01 3.142109834433898e+01 3.843178820461776e+01 0 0 0 # O +3842 179 2 0.4238 3.362364375717744e+01 3.106966421374820e+01 3.832141762843857e+01 0 0 0 # H1 +3843 179 3 0.4238 3.250576477246136e+01 3.156661364409615e+01 3.940307590425250e+01 0 0 0 # H2 +3844 180 1 -0.8476 5.512660644688228e+00 3.251667269103037e+01 6.381400942156161e+01 0 0 0 # O +3845 180 2 0.4238 6.339919757514786e+00 3.224950502023761e+01 6.430823306651129e+01 0 0 0 # H1 +3846 180 3 0.4238 4.847223255838063e+00 3.177111205203392e+01 6.385041857538518e+01 0 0 0 # H2 +3847 181 1 -0.8476 3.477084040592327e+01 3.087485019190805e+01 6.622965390108642e+01 0 0 0 # O +3848 181 2 0.4238 3.449243148659640e+01 3.182524320321958e+01 6.636834353670947e+01 0 0 0 # H1 +3849 181 3 0.4238 3.471153353450195e+01 3.064865669243066e+01 6.525738212348985e+01 0 0 0 # H2 +3850 182 1 -0.8476 2.526926967287544e+01 3.427740634714640e+01 6.730100893470527e+01 0 0 0 # O +3851 182 2 0.4238 2.615575875780829e+01 3.464389901533389e+01 6.758352168949141e+01 0 0 0 # H1 +3852 182 3 0.4238 2.530036125124776e+01 3.404145957215374e+01 6.632974395420470e+01 0 0 0 # H2 +3853 183 1 -0.8476 2.386822666615115e+01 1.151046432293332e+01 6.493584548663317e+01 0 0 0 # O +3854 183 2 0.4238 2.388491714370307e+01 1.099711015071635e+01 6.579385600910197e+01 0 0 0 # H1 +3855 183 3 0.4238 2.335214515321005e+01 1.099704630865961e+01 6.425023995320274e+01 0 0 0 # H2 +3856 184 1 -0.8476 8.396093458424607e+00 6.553493074857545e+00 2.999473634748369e+01 0 0 0 # O +3857 184 2 0.4238 7.900678527890146e+00 5.825305770180708e+00 2.952113259517386e+01 0 0 0 # H1 +3858 184 3 0.4238 8.849824615760559e+00 7.139283861667661e+00 2.932319304530488e+01 0 0 0 # H2 +3859 185 1 -0.8476 2.027953287974174e+01 1.020136360487594e+01 7.011924753692513e+01 0 0 0 # O +3860 185 2 0.4238 1.952097775418973e+01 1.085016814861624e+01 7.017957991930869e+01 0 0 0 # H1 +3861 185 3 0.4238 2.114651322417832e+01 1.069479073799778e+01 7.018901827235490e+01 0 0 0 # H2 +3862 186 1 -0.8476 2.332467589563048e+01 6.709352184740935e+00 3.920228158707869e+01 0 0 0 # O +3863 186 2 0.4238 2.367049974046190e+01 5.869383500831587e+00 3.878412887310268e+01 0 0 0 # H1 +3864 186 3 0.4238 2.317754762624951e+01 7.398701225337250e+00 3.849295487523181e+01 0 0 0 # H2 +3865 187 1 -0.8476 1.748499163249806e+01 2.204723322012882e+01 6.749048907723133e+01 0 0 0 # O +3866 187 2 0.4238 1.800694908287632e+01 2.255617431540250e+01 6.680599472635951e+01 0 0 0 # H1 +3867 187 3 0.4238 1.781380895706650e+01 2.110352986104396e+01 6.752649282656878e+01 0 0 0 # H2 +3868 188 1 -0.8476 1.813652858976501e+01 1.129456713992721e+01 3.129289165324201e+01 0 0 0 # O +3869 188 2 0.4238 1.786842142488680e+01 1.049231703904379e+01 3.075950010077652e+01 0 0 0 # H1 +3870 188 3 0.4238 1.745701459561830e+01 1.201805541400097e+01 3.117115969126848e+01 0 0 0 # H2 +3871 189 1 -0.8476 2.116958017681823e+01 1.155684981772195e+01 6.738985217394359e+01 0 0 0 # O +3872 189 2 0.4238 2.137303070108040e+01 1.184921710298436e+01 6.832426235557506e+01 0 0 0 # H1 +3873 189 3 0.4238 2.157032410065582e+01 1.220559155109096e+01 6.674291191166343e+01 0 0 0 # H2 +3874 190 1 -0.8476 8.260499549864191e+00 3.460812406102939e+01 6.999473685354093e+01 0 0 0 # O +3875 190 2 0.4238 7.443208934589943e+00 3.518194245311903e+01 7.004728897536880e+01 0 0 0 # H1 +3876 190 3 0.4238 8.238813307794821e+00 3.407376716639886e+01 6.914976014481813e+01 0 0 0 # H2 +3877 191 1 -0.8476 2.335874831895126e+01 2.777910303157973e+01 6.260433562229611e+01 0 0 0 # O +3878 191 2 0.4238 2.410411212117350e+01 2.712438674131683e+01 6.247874656408136e+01 0 0 0 # H1 +3879 191 3 0.4238 2.263847279235166e+01 2.736188129041228e+01 6.315852188239644e+01 0 0 0 # H2 +3880 192 1 -0.8476 3.502353142528612e+01 1.895071183900802e+01 4.351101167382298e+01 0 0 0 # O +3881 192 2 0.4238 3.576858664860428e+01 1.881957981486677e+01 4.416499205436362e+01 0 0 0 # H1 +3882 192 3 0.4238 3.428848432642322e+01 1.947289660792587e+01 4.394347214507562e+01 0 0 0 # H2 +3883 193 1 -0.8476 1.104132623506504e+01 3.171156636177649e+01 4.311980012285069e+01 0 0 0 # O +3884 193 2 0.4238 1.148631957607721e+01 3.179491473889247e+01 4.401144309288434e+01 0 0 0 # H1 +3885 193 3 0.4238 1.146634272641687e+01 3.096816061473454e+01 4.260336804868562e+01 0 0 0 # H2 +3886 194 1 -0.8476 2.570629592910482e+01 9.459431207688212e+00 3.826013154293175e+01 0 0 0 # O +3887 194 2 0.4238 2.472868941988018e+01 9.402046056541964e+00 3.805768236249070e+01 0 0 0 # H1 +3888 194 3 0.4238 2.583636965071990e+01 9.579585810823167e+00 3.924432507547822e+01 0 0 0 # H2 +3889 195 1 -0.8476 1.031084052210131e+01 1.236586144793132e+01 6.757134877994277e+01 0 0 0 # O +3890 195 2 0.4238 1.108377549000616e+01 1.182004502427771e+01 6.724785351620847e+01 0 0 0 # H1 +3891 195 3 0.4238 1.045476701055441e+01 1.332490908657806e+01 6.732741024568152e+01 0 0 0 # H2 +3892 196 1 -0.8476 3.199492345793105e+01 3.228660896141405e+01 2.483829317087917e+01 0 0 0 # O +3893 196 2 0.4238 3.146883109790198e+01 3.312782926701980e+01 2.496306677135164e+01 0 0 0 # H1 +3894 196 3 0.4238 3.137283406252187e+01 3.153264478731804e+01 2.462725755267740e+01 0 0 0 # H2 +3895 197 1 -0.8476 2.424020275851216e+01 1.699516546770550e+01 6.072996245028688e+01 0 0 0 # O +3896 197 2 0.4238 2.493627737484069e+01 1.738185660750434e+01 6.133489494256978e+01 0 0 0 # H1 +3897 197 3 0.4238 2.467882158234000e+01 1.640810055694094e+01 6.004954967559723e+01 0 0 0 # H2 +3898 198 1 -0.8476 3.201326438273652e+01 6.389652159489366e+00 5.367039708668007e+01 0 0 0 # O +3899 198 2 0.4238 3.155929885363761e+01 5.530690289464027e+00 5.343355760682158e+01 0 0 0 # H1 +3900 198 3 0.4238 3.193205492195748e+01 6.549338419730429e+00 5.465421539034237e+01 0 0 0 # H2 +3901 199 1 -0.8476 1.157149769201811e+01 3.248939641895426e+01 5.256549510261845e+01 0 0 0 # O +3902 199 2 0.4238 1.238531570265935e+01 3.197870422384607e+01 5.228821015465418e+01 0 0 0 # H1 +3903 199 3 0.4238 1.089423578711475e+01 3.246199161040848e+01 5.183026826545980e+01 0 0 0 # H2 +3904 200 1 -0.8476 2.769504684070835e+01 5.477887357460792e+00 4.377259963947137e+01 0 0 0 # O +3905 200 2 0.4238 2.776868080369780e+01 5.258210225175965e+00 4.279981332366942e+01 0 0 0 # H1 +3906 200 3 0.4238 2.683679054055333e+01 5.962767715653514e+00 4.394076733961320e+01 0 0 0 # H2 +3907 201 1 -0.8476 1.190114046989905e+01 1.328077479619069e+01 5.397276605613330e+01 0 0 0 # O +3908 201 2 0.4238 1.113154473853985e+01 1.264377318715140e+01 5.392866869238422e+01 0 0 0 # H1 +3909 201 3 0.4238 1.260889200388762e+01 1.299362635211965e+01 5.332729974825681e+01 0 0 0 # H2 +3910 202 1 -0.8476 3.296869944581223e+01 6.515127833603049e+00 6.032105503439037e+01 0 0 0 # O +3911 202 2 0.4238 3.388323312173848e+01 6.291152214823519e+00 6.065788776006190e+01 0 0 0 # H1 +3912 202 3 0.4238 3.228402831996137e+01 6.044208182125170e+00 6.087734033607200e+01 0 0 0 # H2 +3913 203 1 -0.8476 2.979407226388096e+01 3.158196708124708e-01 2.783941019477862e+01 0 1 0 # O +3914 203 2 0.4238 2.954127470855956e+01 3.656985226761274e+01 2.873089233827427e+01 0 0 0 # H1 +3915 203 3 0.4238 2.973229689633320e+01 1.313474981296795e+00 2.786875123333093e+01 0 1 0 # H2 +3916 204 1 -0.8476 7.608727208661454e+00 4.156546754579466e+00 3.761802845026028e+01 0 0 0 # O +3917 204 2 0.4238 7.274337997085470e+00 3.216674005868230e+00 3.754862907934391e+01 0 0 0 # H1 +3918 204 3 0.4238 8.326045381283725e+00 4.204642304619058e+00 3.831310733614133e+01 0 0 0 # H2 +3919 205 1 -0.8476 2.219216542344675e+01 2.407730583126022e+01 7.017364856771435e+01 0 0 0 # O +3920 205 2 0.4238 2.147814513294993e+01 2.340895869209066e+01 7.038216798555032e+01 0 0 0 # H1 +3921 205 3 0.4238 2.300777570048666e+01 2.360180825448314e+01 6.984398942821826e+01 0 0 0 # H2 +3922 206 1 -0.8476 4.508058699010439e+00 2.896067968978261e+01 6.104232104964517e+01 0 0 0 # O +3923 206 2 0.4238 4.828667011337304e+00 2.989764992283680e+01 6.090343148119899e+01 0 0 0 # H1 +3924 206 3 0.4238 3.786397194035190e+00 2.895449672872309e+01 6.173453464375095e+01 0 0 0 # H2 +3925 207 1 -0.8476 3.386635700763924e+01 2.537672046734002e+01 4.058595830641005e+01 0 0 0 # O +3926 207 2 0.4238 3.457004318490947e+01 2.529040414253624e+01 4.129120185354365e+01 0 0 0 # H1 +3927 207 3 0.4238 3.428184840269412e+01 2.525761463344042e+01 3.968419675024534e+01 0 0 0 # H2 +3928 208 1 -0.8476 1.056519456925770e+01 1.629269682905220e+01 4.214735625005110e+01 0 0 0 # O +3929 208 2 0.4238 1.062055988894475e+01 1.725092460266783e+01 4.242794032019293e+01 0 0 0 # H1 +3930 208 3 0.4238 1.052312388476973e+01 1.623943193360014e+01 4.114966586142343e+01 0 0 0 # H2 +3931 209 1 -0.8476 9.168373886965836e-01 8.047120918485202e+00 4.869098244510335e+01 0 0 0 # O +3932 209 2 0.4238 1.493498910518186e+00 8.069590811188455e+00 4.950765238925351e+01 0 0 0 # H1 +3933 209 3 0.4238 3.660428423472698e-01 7.212492599249051e+00 4.869474264280893e+01 0 0 0 # H2 +3934 210 1 -0.8476 3.251180376050028e+01 3.608490731562316e+01 6.764856172635756e+01 0 0 0 # O +3935 210 2 0.4238 3.250945185270778e+01 3.604749740380273e+01 6.864785552693776e+01 0 0 0 # H1 +3936 210 3 0.4238 3.160685951904831e+01 3.583581467500413e+01 6.730356606322272e+01 0 0 0 # H2 +3937 211 1 -0.8476 2.146850670710324e+01 3.359749276246473e+01 6.498008016604257e+01 0 0 0 # O +3938 211 2 0.4238 2.154269384385982e+01 3.429201145226520e+01 6.426444529158788e+01 0 0 0 # H1 +3939 211 3 0.4238 2.050386183917593e+01 3.339763547838035e+01 6.515186653869196e+01 0 0 0 # H2 +3940 212 1 -0.8476 7.424127335169651e+00 6.554467672858499e+00 5.910208571148457e+01 0 0 0 # O +3941 212 2 0.4238 7.130212240004241e+00 7.188023242797229e+00 5.838639411164053e+01 0 0 0 # H1 +3942 212 3 0.4238 7.140080330451756e+00 6.904819131465282e+00 5.999459025594180e+01 0 0 0 # H2 +3943 213 1 -0.8476 3.115479045574638e+01 2.181333323198217e+01 5.974876233819898e+01 0 0 0 # O +3944 213 2 0.4238 3.087341080866658e+01 2.148415624221990e+01 5.884739602740315e+01 0 0 0 # H1 +3945 213 3 0.4238 3.069825147371439e+01 2.127548153137778e+01 6.045748014286541e+01 0 0 0 # H2 +3946 214 1 -0.8476 1.648275913063868e+01 8.662779221531835e+00 2.489707642479479e+01 0 0 0 # O +3947 214 2 0.4238 1.680094435008789e+01 7.727992728720721e+00 2.505495482509670e+01 0 0 0 # H1 +3948 214 3 0.4238 1.559223564414392e+01 8.789987251728473e+00 2.533385925981681e+01 0 0 0 # H2 +3949 215 1 -0.8476 2.458804440361557e+01 3.098386682844744e+01 4.926739083898680e+01 0 0 0 # O +3950 215 2 0.4238 2.435614839114061e+01 3.112145650902015e+01 4.830443366286458e+01 0 0 0 # H1 +3951 215 3 0.4238 2.419648254162575e+01 3.172434832874762e+01 4.981361392268583e+01 0 0 0 # H2 +3952 216 1 -0.8476 3.302539965611497e+00 3.248809356646049e+01 4.715486030728381e+01 0 0 0 # O +3953 216 2 0.4238 3.981730995053657e+00 3.303439872021379e+01 4.666471396251924e+01 0 0 0 # H1 +3954 216 3 0.4238 3.310299956221816e+00 3.155224556739191e+01 4.680255146867457e+01 0 0 0 # H2 +3955 217 1 -0.8476 3.127423401297688e+01 2.455442871891049e+01 6.502917548595607e+01 0 0 0 # O +3956 217 2 0.4238 3.200892153959032e+01 2.404007481536225e+01 6.458683226406585e+01 0 0 0 # H1 +3957 217 3 0.4238 3.124217744389685e+01 2.548033498501129e+01 6.465279378217639e+01 0 0 0 # H2 +3958 218 1 -0.8476 1.286582022124990e+01 1.658268249535614e+01 3.474110428297418e+01 0 0 0 # O +3959 218 2 0.4238 1.304614674131996e+01 1.754428164884456e+01 3.494799223608351e+01 0 0 0 # H1 +3960 218 3 0.4238 1.226854510302015e+01 1.652010371717998e+01 3.394151717785580e+01 0 0 0 # H2 +3961 219 1 -0.8476 6.362657350432324e+00 2.642426737862332e+01 6.695278850395502e+01 0 0 0 # O +3962 219 2 0.4238 6.116696133477224e+00 2.561834110103563e+01 6.749128562208814e+01 0 0 0 # H1 +3963 219 3 0.4238 7.356847901790166e+00 2.653179885463085e+01 6.694886944388470e+01 0 0 0 # H2 +3964 220 1 -0.8476 1.851144686199363e+01 1.872473152699471e+01 2.476719472363384e+01 0 0 0 # O +3965 220 2 0.4238 1.767614376429310e+01 1.923141203848288e+01 2.455380114746003e+01 0 0 0 # H1 +3966 220 3 0.4238 1.930788770441439e+01 1.926838901625619e+01 2.450240850769558e+01 0 0 0 # H2 +3967 221 1 -0.8476 1.463697268027093e+01 2.355770689908458e+01 3.726511003598507e+01 0 0 0 # O +3968 221 2 0.4238 1.451875774476196e+01 2.408753377681814e+01 3.810493258934553e+01 0 0 0 # H1 +3969 221 3 0.4238 1.472040391605096e+01 2.418041745306100e+01 3.648712288770511e+01 0 0 0 # H2 +3970 222 1 -0.8476 2.440223780823976e+01 2.239692840139653e+01 7.013584464220192e+01 0 0 0 # O +3971 222 2 0.4238 2.514942251670440e+01 2.303292222314248e+01 7.032876970107299e+01 0 0 0 # H1 +3972 222 3 0.4238 2.450912516318904e+01 2.202726940212156e+01 6.921284923388745e+01 0 0 0 # H2 +3973 223 1 -0.8476 1.021078016153596e+01 7.869158756723354e+00 2.830928496351883e+01 0 0 0 # O +3974 223 2 0.4238 1.012438086104799e+01 8.532861605180138e+00 2.756629982811183e+01 0 0 0 # H1 +3975 223 3 0.4238 1.117776092068370e+01 7.736259465253618e+00 2.852672279069453e+01 0 0 0 # H2 +3976 224 1 -0.8476 6.533123219004509e-01 1.913643384403393e+01 6.775469444814000e+01 0 0 0 # O +3977 224 2 0.4238 3.029153510603620e-01 1.894434906679497e+01 6.867138338279152e+01 0 0 0 # H1 +3978 224 3 0.4238 1.781203255659529e-01 1.856117126317909e+01 6.708891766156479e+01 0 0 0 # H2 +3979 225 1 -0.8476 5.408828363137522e+00 2.330983402077356e+01 2.968864741734683e+01 0 0 0 # O +3980 225 2 0.4238 5.120616094868154e+00 2.388584579513816e+01 3.045359011441432e+01 0 0 0 # H1 +3981 225 3 0.4238 4.694885043889785e+00 2.263858788404829e+01 2.948938185792285e+01 0 0 0 # H2 +3982 226 1 -0.8476 3.343640999749892e+01 2.741924229512204e+01 4.398025982688649e+01 0 0 0 # O +3983 226 2 0.4238 3.251080229474584e+01 2.719816609766181e+01 4.367306459307444e+01 0 0 0 # H1 +3984 226 3 0.4238 3.404161004989540e+01 2.749427247865477e+01 4.318773438142576e+01 0 0 0 # H2 +3985 227 1 -0.8476 2.855743328080455e+01 3.096476497806290e+01 4.300479323973877e+01 0 0 0 # O +3986 227 2 0.4238 2.903624309699607e+01 3.141427132268531e+01 4.225068559421710e+01 0 0 0 # H1 +3987 227 3 0.4238 2.891191426981059e+01 3.003666072879618e+01 4.311863024504508e+01 0 0 0 # H2 +3988 228 1 -0.8476 3.479572964158030e+01 8.923387384526006e+00 4.735260541112788e+01 0 0 0 # O +3989 228 2 0.4238 3.454757024511150e+01 8.246894048055832e+00 4.665923190818594e+01 0 0 0 # H1 +3990 228 3 0.4238 3.396743390479990e+01 9.263840131903535e+00 4.779758994129186e+01 0 0 0 # H2 +3991 229 1 -0.8476 2.930819989136792e+01 1.383900026653706e+01 3.947389885939224e+01 0 0 0 # O +3992 229 2 0.4238 2.874370092470366e+01 1.318289949507254e+01 3.897303368894826e+01 0 0 0 # H1 +3993 229 3 0.4238 2.959333930126094e+01 1.343732808602156e+01 4.034415640687637e+01 0 0 0 # H2 +3994 230 1 -0.8476 2.412782908748789e+01 1.769250065195519e+01 3.699280901674100e+01 0 0 0 # O +3995 230 2 0.4238 2.477623854506755e+01 1.835939277642372e+01 3.662563972243972e+01 0 0 0 # H1 +3996 230 3 0.4238 2.446684806996591e+01 1.734425634055959e+01 3.786675709679527e+01 0 0 0 # H2 +3997 231 1 -0.8476 6.089127091543743e+00 8.106612704287246e+00 7.036489869572485e+01 0 0 0 # O +3998 231 2 0.4238 5.289503799909228e+00 8.644990665477371e+00 7.009891941709112e+01 0 0 0 # H1 +3999 231 3 0.4238 6.910098009681912e+00 8.673590503073374e+00 7.029754782133003e+01 0 0 0 # H2 +4000 232 1 -0.8476 9.998883606857241e+00 2.030660086446272e+01 4.781816495177262e+01 0 0 0 # O +4001 232 2 0.4238 1.047451935411172e+01 1.966664365200608e+01 4.842167022771999e+01 0 0 0 # H1 +4002 232 3 0.4238 1.051687460568269e+01 2.116018850982722e+01 4.776278740295511e+01 0 0 0 # H2 +4003 233 1 -0.8476 1.836085941439727e+01 2.742917579757266e+01 4.660810149111481e+01 0 0 0 # O +4004 233 2 0.4238 1.870070116737612e+01 2.688271108431613e+01 4.584267538081528e+01 0 0 0 # H1 +4005 233 3 0.4238 1.843283476998928e+01 2.689981647961824e+01 4.745343662477179e+01 0 0 0 # H2 +4006 234 1 -0.8476 1.271078889392478e+01 1.585190933908060e+00 7.008664756948659e+01 0 0 0 # O +4007 234 2 0.4238 1.322257053999022e+01 8.277141485704724e-01 7.049198902103736e+01 0 0 0 # H1 +4008 234 3 0.4238 1.174719818804813e+01 1.330550803700925e+00 7.000513328489792e+01 0 0 0 # H2 +4009 235 1 -0.8476 2.312460741693823e+01 1.047686484972165e+01 5.822557099539860e+01 0 0 0 # O +4010 235 2 0.4238 2.338858820745068e+01 1.094383945534910e+01 5.906951530328283e+01 0 0 0 # H1 +4011 235 3 0.4238 2.316405149424171e+01 9.487524120831489e+00 5.836572169919818e+01 0 0 0 # H2 +4012 236 1 -0.8476 2.293452361500167e+01 2.244244515071132e+01 3.358447414375794e+01 0 0 0 # O +4013 236 2 0.4238 2.300279508040094e+01 2.144798251684771e+01 3.366432578122860e+01 0 0 0 # H1 +4014 236 3 0.4238 2.323225200028139e+01 2.272482127575569e+01 3.267254501306506e+01 0 0 0 # H2 +4015 237 1 -0.8476 1.834497271614909e+01 3.552452653196941e+00 7.000151202255348e+01 0 0 0 # O +4016 237 2 0.4238 1.907653396830122e+01 2.958848739211206e+00 7.033684135308390e+01 0 0 0 # H1 +4017 237 3 0.4238 1.745835546705217e+01 3.148261681261639e+00 7.022630691542345e+01 0 0 0 # H2 +4018 238 1 -0.8476 7.581213917649500e+00 1.414972819629217e+01 6.959054904019803e+01 0 0 0 # O +4019 238 2 0.4238 8.395455045006347e+00 1.469918357770929e+01 6.977790801786277e+01 0 0 0 # H1 +4020 238 3 0.4238 7.757227127975229e+00 1.354791218424422e+01 6.881155606803244e+01 0 0 0 # H2 +4021 239 1 -0.8476 9.136533004353570e+00 4.914262914416195e+00 3.206754128204651e+01 0 0 0 # O +4022 239 2 0.4238 8.799611250740931e+00 4.001921623831401e+00 3.183492503706938e+01 0 0 0 # H1 +4023 239 3 0.4238 8.875708976359505e+00 5.559091680352561e+00 3.134909858898393e+01 0 0 0 # H2 +4024 240 1 -0.8476 2.888847252533140e+01 3.468317867235428e+01 3.168960956643436e+01 0 0 0 # O +4025 240 2 0.4238 2.879149198960553e+01 3.450261312396052e+01 3.266837616944573e+01 0 0 0 # H1 +4026 240 3 0.4238 2.851346242674565e+01 3.558582330929956e+01 3.147843833788332e+01 0 0 0 # H2 +4027 241 1 -0.8476 3.245322056412427e+01 1.842782626154956e+01 7.015014244068281e+01 0 0 0 # O +4028 241 2 0.4238 3.332241366545828e+01 1.879463212742854e+01 6.981855528787781e+01 0 0 0 # H1 +4029 241 3 0.4238 3.244023217791990e+01 1.743590272508191e+01 7.002399876105991e+01 0 0 0 # H2 +4030 242 1 -0.8476 6.104568746363102e+00 2.677527786431634e+01 2.509768762126865e+01 0 0 0 # O +4031 242 2 0.4238 5.252121846455050e+00 2.729581466426481e+01 2.504901571260164e+01 0 0 0 # H1 +4032 242 3 0.4238 6.878242413964466e+00 2.738628802722884e+01 2.493009028661296e+01 0 0 0 # H2 +4033 243 1 -0.8476 1.841772316657549e+01 3.243204591415754e+01 7.017776771699926e+01 0 0 0 # O +4034 243 2 0.4238 1.917193290649125e+01 3.184648583627855e+01 7.047488768697939e+01 0 0 0 # H1 +4035 243 3 0.4238 1.763783441513755e+01 3.186370068356430e+01 6.991556465483339e+01 0 0 0 # H2 +4036 244 1 -0.8476 7.666629481031176e+00 2.493934641485204e+01 3.991695128457155e+01 0 0 0 # O +4037 244 2 0.4238 8.324125088635347e+00 2.481482364983650e+01 3.917385853469523e+01 0 0 0 # H1 +4038 244 3 0.4238 8.154254975075785e+00 2.498933485884907e+01 4.078856803453660e+01 0 0 0 # H2 +4039 245 1 -0.8476 3.469438996772149e+01 6.085498203671911e+00 2.529403482638889e+01 0 0 0 # O +4040 245 2 0.4238 3.509634206797190e+01 5.316340694719128e+00 2.479722052550971e+01 0 0 0 # H1 +4041 245 3 0.4238 3.529238451730104e+01 6.882994658183884e+00 2.521406522470951e+01 0 0 0 # H2 +4042 246 1 -0.8476 8.947584737417321e+00 3.594316748539666e+01 6.463665006729542e+01 0 0 0 # O +4043 246 2 0.4238 9.789648924887011e+00 3.540777684340086e+01 6.457124367432769e+01 0 0 0 # H1 +4044 246 3 0.4238 8.979602719393691e+00 3.651601339889058e+01 6.545568342268362e+01 0 0 0 # H2 +4045 247 1 -0.8476 2.159837224009324e+01 1.675224768103291e+01 6.523493444246013e+01 0 0 0 # O +4046 247 2 0.4238 2.084621194400521e+01 1.682290154055857e+01 6.457975808912182e+01 0 0 0 # H1 +4047 247 3 0.4238 2.206374165811386e+01 1.763461779933374e+01 6.530455781566583e+01 0 0 0 # H2 +4048 248 1 -0.8476 2.581946782986541e+01 6.349957767788143e+00 6.169352851351236e+01 0 0 0 # O +4049 248 2 0.4238 2.678171717252905e+01 6.577891803120773e+00 6.184224128434101e+01 0 0 0 # H1 +4050 248 3 0.4238 2.554820176546642e+01 6.633046455577772e+00 6.077359986118671e+01 0 0 0 # H2 +4051 249 1 -0.8476 2.759140379935666e+01 3.544086289748326e+01 6.770506701645400e+01 0 0 0 # O +4052 249 2 0.4238 2.836561320729732e+01 3.587649582685442e+01 6.724591892653815e+01 0 0 0 # H1 +4053 249 3 0.4238 2.727228671345756e+01 3.602744183306189e+01 6.844943430554579e+01 0 0 0 # H2 +4054 250 1 -0.8476 1.211195987290639e+01 1.446661472166307e+01 6.725700454652151e+01 0 0 0 # O +4055 250 2 0.4238 1.308861565707584e+01 1.447574061865035e+01 6.704240414546507e+01 0 0 0 # H1 +4056 250 3 0.4238 1.198579873522629e+01 1.459046318646100e+01 6.824124946419050e+01 0 0 0 # H2 +4057 251 1 -0.8476 1.286696374895639e-01 3.023732574667262e+01 7.013259138115359e+01 1 0 0 # O +4058 251 2 0.4238 3.623934003545315e+01 2.988573664370881e+01 6.935369318483552e+01 0 0 0 # H1 +4059 251 3 0.4238 8.882520498400308e-01 2.961867024072867e+01 7.033332290231721e+01 1 0 0 # H2 +4060 252 1 -0.8476 1.632209995370426e+01 3.388099010446103e+01 6.215511464103478e+01 0 0 0 # O +4061 252 2 0.4238 1.590256661140915e+01 3.461014596626108e+01 6.269577787395661e+01 0 0 0 # H1 +4062 252 3 0.4238 1.728456306347219e+01 3.409825315061357e+01 6.199246546954203e+01 0 0 0 # H2 +4063 253 1 -0.8476 2.366182668141423e+01 3.299755913626084e+01 5.083521783098831e+01 0 0 0 # O +4064 253 2 0.4238 2.452939230256935e+01 3.347172184685554e+01 5.098519396837390e+01 0 0 0 # H1 +4065 253 3 0.4238 2.291622830317391e+01 3.366376686611314e+01 5.081961194017452e+01 0 0 0 # H2 +4066 254 1 -0.8476 1.918109996905913e+01 1.732309329402416e+01 3.860847746896773e+01 0 0 0 # O +4067 254 2 0.4238 1.845119110172276e+01 1.665428743379912e+01 3.874963305533662e+01 0 0 0 # H1 +4068 254 3 0.4238 1.996489078293452e+01 1.687524941509595e+01 3.817824375088930e+01 0 0 0 # H2 +4069 255 1 -0.8476 3.245059258296718e+00 4.337358606036810e+00 3.623556039596807e+01 0 0 0 # O +4070 255 2 0.4238 3.660117280861973e+00 4.948483038774943e+00 3.556158192006747e+01 0 0 0 # H1 +4071 255 3 0.4238 2.391175362191751e+00 4.738116069468179e+00 3.656762810772288e+01 0 0 0 # H2 +4072 256 1 -0.8476 3.035292342665790e+01 1.709242640823928e+01 2.790373091611507e+01 0 0 0 # O +4073 256 2 0.4238 3.075472503458202e+01 1.790286942906173e+01 2.833002976753333e+01 0 0 0 # H1 +4074 256 3 0.4238 3.061529978420035e+01 1.705834278342304e+01 2.693937092891207e+01 0 0 0 # H2 +4075 257 1 -0.8476 3.581512419831407e+01 1.026058184462052e+00 4.532857947338918e+01 0 0 0 # O +4076 257 2 0.4238 3.644986314852535e+01 3.570024521044936e-01 4.571518535981009e+01 0 0 0 # H1 +4077 257 3 0.4238 3.574301815700950e+01 8.852623211438995e-01 4.434117354939463e+01 0 0 0 # H2 +4078 258 1 -0.8476 2.445775727546899e+01 2.857739558444124e+00 3.659650277928910e+01 0 0 0 # O +4079 258 2 0.4238 2.481173189868650e+01 2.179127828805059e+00 3.595293359159212e+01 0 0 0 # H1 +4080 258 3 0.4238 2.346642140606338e+01 2.754647605315549e+00 3.667785665765722e+01 0 0 0 # H2 +4081 259 1 -0.8476 1.739883394667225e+01 7.939332222846295e+00 3.219316207875166e+01 0 0 0 # O +4082 259 2 0.4238 1.731410652841017e+01 8.404951879826923e+00 3.131224622894167e+01 0 0 0 # H1 +4083 259 3 0.4238 1.674925625638934e+01 8.334338164828553e+00 3.284278678805402e+01 0 0 0 # H2 +4084 260 1 -0.8476 1.777598546650996e+01 2.639406346432015e+01 4.943968380896545e+01 0 0 0 # O +4085 260 2 0.4238 1.718113325837331e+01 2.565630502432973e+01 4.912053407636503e+01 0 0 0 # H1 +4086 260 3 0.4238 1.761833200057439e+01 2.655122196331297e+01 5.041458883508600e+01 0 0 0 # H2 +4087 261 1 -0.8476 3.573451904111514e+01 3.362175316361403e+00 5.529650339021187e+01 0 0 0 # O +4088 261 2 0.4238 3.617362787248773e+01 4.124613286792155e+00 5.482125084902173e+01 0 0 0 # H1 +4089 261 3 0.4238 3.499514711921207e+01 2.997891268063670e+00 5.473027066930656e+01 0 0 0 # H2 +4090 262 1 -0.8476 3.544120881664563e+01 3.118469149035585e+01 6.026718469404175e+01 0 0 0 # O +4091 262 2 0.4238 3.611495500301022e+01 3.184135684950530e+01 5.992828969933432e+01 0 0 0 # H1 +4092 262 3 0.4238 3.589718491103022e+01 3.032184097327871e+01 6.048528540330292e+01 0 0 0 # H2 +4093 263 1 -0.8476 1.502193706124883e+01 2.889431878618954e+00 5.087481396215104e+01 0 0 0 # O +4094 263 2 0.4238 1.545403656845079e+01 3.595704619700776e+00 5.031404480640671e+01 0 0 0 # H1 +4095 263 3 0.4238 1.470569012106352e+01 2.144546044442047e+00 5.028733955288484e+01 0 0 0 # H2 +4096 264 1 -0.8476 2.764464311000143e+01 6.060804866943188e+00 2.755154195922805e+01 0 0 0 # O +4097 264 2 0.4238 2.839357425596032e+01 6.542208749464657e+00 2.709618973815738e+01 0 0 0 # H1 +4098 264 3 0.4238 2.754752507018780e+01 6.403407867321333e+00 2.848598536226894e+01 0 0 0 # H2 +4099 265 1 -0.8476 2.392413367656029e+01 1.977733854919727e+01 3.014446861912890e+01 0 0 0 # O +4100 265 2 0.4238 2.309355777148155e+01 2.030715534189755e+01 2.997291384837787e+01 0 0 0 # H1 +4101 265 3 0.4238 2.448263355222382e+01 1.975528729646753e+01 2.931526126363554e+01 0 0 0 # H2 +4102 266 1 -0.8476 2.247687264559625e+01 3.640531242777134e+01 7.024092507900353e+01 0 0 0 # O +4103 266 2 0.4238 2.171336506343955e+01 3.576515772812779e+01 7.015577013882812e+01 0 0 0 # H1 +4104 266 3 0.4238 2.332789703549340e+01 3.589467417823605e+01 7.036339669492581e+01 0 0 0 # H2 +4105 267 1 -0.8476 1.152505087320699e+01 2.532868060024787e+01 5.848726739406897e+01 0 0 0 # O +4106 267 2 0.4238 1.052978637425511e+01 2.533458638269204e+01 5.858425669531704e+01 0 0 0 # H1 +4107 267 3 0.4238 1.183546632748933e+01 2.439819409011114e+01 5.829276720914803e+01 0 0 0 # H2 +4108 268 1 -0.8476 2.265017188142213e+01 3.084913502127752e+01 2.489842898779752e+01 0 0 0 # O +4109 268 2 0.4238 2.340895786773023e+01 3.126903567372945e+01 2.440051284590486e+01 0 0 0 # H1 +4110 268 3 0.4238 2.184203498311286e+01 3.143408732304945e+01 2.482959024352545e+01 0 0 0 # H2 +4111 269 1 -0.8476 1.703015234953018e+01 1.009959916924064e+01 5.783931381025392e+01 0 0 0 # O +4112 269 2 0.4238 1.705367537229441e+01 9.422208897616720e+00 5.710407079119784e+01 0 0 0 # H1 +4113 269 3 0.4238 1.609442547643499e+01 1.043243469989872e+01 5.795605685453872e+01 0 0 0 # H2 +4114 270 1 -0.8476 3.013482774307740e+01 2.757332274357228e+01 5.894337189535570e+01 0 0 0 # O +4115 270 2 0.4238 2.924300936861250e+01 2.785858027608605e+01 5.929448634019158e+01 0 0 0 # H1 +4116 270 3 0.4238 3.010493940118916e+01 2.754112051228268e+01 5.794434090219683e+01 0 0 0 # H2 +4117 271 1 -0.8476 3.476291882920737e+01 3.037024669619909e+01 2.877830673395549e+01 0 0 0 # O +4118 271 2 0.4238 3.542540844188819e+01 3.074575885744630e+01 2.942645128124709e+01 0 0 0 # H1 +4119 271 3 0.4238 3.442440057821256e+01 3.110165130607303e+01 2.818632201044514e+01 0 0 0 # H2 +4120 272 1 -0.8476 2.516413796022472e+01 2.088285929903181e+00 5.361882793758210e+01 0 0 0 # O +4121 272 2 0.4238 2.545179754147683e+01 1.766112622208446e+00 5.271691356374778e+01 0 0 0 # H1 +4122 272 3 0.4238 2.443402156988981e+01 1.499612262833374e+00 5.396579563045495e+01 0 0 0 # H2 +4123 273 1 -0.8476 1.828976879613360e+01 2.183313779169900e+01 5.668130776944151e+01 0 0 0 # O +4124 273 2 0.4238 1.911693766460766e+01 2.148140796028231e+01 5.711956681583763e+01 0 0 0 # H1 +4125 273 3 0.4238 1.804099032707414e+01 2.270952201485294e+01 5.709368280049323e+01 0 0 0 # H2 +4126 274 1 -0.8476 1.404595639393694e+00 3.323516487900822e+01 6.472890678554515e+01 0 0 0 # O +4127 274 2 0.4238 1.220850177734828e+00 3.257562823817205e+01 6.545777044539417e+01 0 0 0 # H1 +4128 274 3 0.4238 5.400818746696585e-01 3.360365038601574e+01 6.438710627418342e+01 0 0 0 # H2 +4129 275 1 -0.8476 1.937122997564003e+01 2.330080174698095e+01 6.601212377308286e+01 0 0 0 # O +4130 275 2 0.4238 1.925710847367884e+01 2.416758520552660e+01 6.649756783304720e+01 0 0 0 # H1 +4131 275 3 0.4238 2.022825634100548e+01 2.287042712138565e+01 6.629545521353903e+01 0 0 0 # H2 +4132 276 1 -0.8476 2.792641311047869e+01 4.780653882276429e+00 3.041051009566628e+01 0 0 0 # O +4133 276 2 0.4238 2.800852777204551e+01 4.745035679859456e+00 3.140649289107713e+01 0 0 0 # H1 +4134 276 3 0.4238 2.706556967420445e+01 5.225115308389593e+00 3.016272829823165e+01 0 0 0 # H2 +4135 277 1 -0.8476 1.059074875329756e+01 7.789325657148616e+00 4.554452120414052e+01 0 0 0 # O +4136 277 2 0.4238 9.606418240834895e+00 7.962890672308433e+00 4.557553488836586e+01 0 0 0 # H1 +4137 277 3 0.4238 1.098360658720302e+01 7.934720513383748e+00 4.645254998926421e+01 0 0 0 # H2 +4138 278 1 -0.8476 2.155145965700172e+01 1.617031089282980e+01 3.298443926566883e+01 0 0 0 # O +4139 278 2 0.4238 2.174643402868494e+01 1.581640371005635e+01 3.206971092825128e+01 0 0 0 # H1 +4140 278 3 0.4238 2.239544359480167e+01 1.651506850603509e+01 3.339532432301566e+01 0 0 0 # H2 +4141 279 1 -0.8476 2.096503519689634e+01 2.679392842308114e+01 4.305258330145133e+01 0 0 0 # O +4142 279 2 0.4238 2.182327215012137e+01 2.651695553041722e+01 4.348468107013240e+01 0 0 0 # H1 +4143 279 3 0.4238 2.026509716536625e+01 2.692402454159552e+01 4.375483324495086e+01 0 0 0 # H2 +4144 280 1 -0.8476 5.552269828737271e-01 3.151811307977113e+01 5.017728319286523e+01 1 0 0 # O +4145 280 2 0.4238 3.639556654697525e+01 3.203406460715520e+01 4.984526698688396e+01 0 0 0 # H1 +4146 280 3 0.4238 1.302688109067061e+00 3.214932288409491e+01 5.038433215442560e+01 1 0 0 # H2 +4147 281 1 -0.8476 1.052057219600767e+01 2.105974542850160e+01 5.476329291629114e+01 0 0 0 # O +4148 281 2 0.4238 9.785080778769366e+00 2.080532411014342e+01 5.413534755553527e+01 0 0 0 # H1 +4149 281 3 0.4238 1.060634136856864e+01 2.205569642737823e+01 5.479009704836830e+01 0 0 0 # H2 +4150 282 1 -0.8476 1.166643187182116e+01 1.632973580759769e+00 4.107967382873020e+01 0 0 0 # O +4151 282 2 0.4238 1.145430735364427e+01 6.856494042953335e-01 4.131961819508775e+01 0 0 0 # H1 +4152 282 3 0.4238 1.161533580758965e+01 1.744892255606310e+00 4.008727440969493e+01 0 0 0 # H2 +4153 283 1 -0.8476 3.589772495391589e+01 1.246422162819323e+01 4.797666843852635e+01 0 0 0 # O +4154 283 2 0.4238 3.493577998768300e+01 1.219659433454228e+01 4.803172048785407e+01 0 0 0 # H1 +4155 283 3 0.4238 3.612584701617052e+01 1.269511375401559e+01 4.703081307827782e+01 0 0 0 # H2 +4156 284 1 -0.8476 3.032687812391543e+01 3.648420367733461e+01 7.019774170017241e+01 0 0 0 # O +4157 284 2 0.4238 2.990807465934984e+01 7.209668818635641e-01 6.992694543781150e+01 0 1 0 # H1 +4158 284 3 0.4238 2.961269326396706e+01 3.579854457763975e+01 7.033847120599721e+01 0 0 0 # H2 +4159 285 1 -0.8476 5.626223791508833e+00 5.128090101000933e+00 4.351396550237290e+01 0 0 0 # O +4160 285 2 0.4238 6.075354123475235e+00 4.729819327259944e+00 4.431375014259615e+01 0 0 0 # H1 +4161 285 3 0.4238 4.819394321109500e+00 5.641622625506100e+00 4.380603344792878e+01 0 0 0 # H2 +4162 286 1 -0.8476 2.761043906833299e+01 8.288976633823710e+00 3.387876079277817e+01 0 0 0 # O +4163 286 2 0.4238 2.679287569926901e+01 7.907915643875413e+00 3.344704816349866e+01 0 0 0 # H1 +4164 286 3 0.4238 2.842012473580365e+01 8.013604598642004e+00 3.336052098826367e+01 0 0 0 # H2 +4165 287 1 -0.8476 1.367991650412423e+01 1.909109191136952e+01 3.599712764509626e+01 0 0 0 # O +4166 287 2 0.4238 1.337549067686420e+01 1.912755083075718e+01 3.694896213284274e+01 0 0 0 # H1 +4167 287 3 0.4238 1.313863169727069e+01 1.972905647106440e+01 3.544940033855273e+01 0 0 0 # H2 +4168 288 1 -0.8476 8.636216836636702e+00 2.491844792001458e+01 6.189224040172265e+01 0 0 0 # O +4169 288 2 0.4238 8.494950310180059e+00 2.422336730928516e+01 6.259715170491938e+01 0 0 0 # H1 +4170 288 3 0.4238 8.818927932038594e+00 2.580074514915385e+01 6.232601624568210e+01 0 0 0 # H2 +4171 289 1 -0.8476 1.461574655538875e+01 2.535353596350356e+01 3.484400339344840e+01 0 0 0 # O +4172 289 2 0.4238 1.407766549730280e+01 2.619155943707274e+01 3.493443921260940e+01 0 0 0 # H1 +4173 289 3 0.4238 1.552533681690798e+01 2.557760133423474e+01 3.449409845276321e+01 0 0 0 # H2 +4174 290 1 -0.8476 3.181853438615003e+01 6.138037515422964e+00 6.984615788316860e+01 0 0 0 # O +4175 290 2 0.4238 3.169881352822289e+01 6.279582327983794e+00 6.886349557643111e+01 0 0 0 # H1 +4176 290 3 0.4238 3.140941744412437e+01 6.901942764864232e+00 7.034522233246417e+01 0 0 0 # H2 +4177 291 1 -0.8476 1.230801250159184e+01 3.407847060622093e+01 3.406878677586013e+01 0 0 0 # O +4178 291 2 0.4238 1.188319267411779e+01 3.497403461194708e+01 3.420102303560144e+01 0 0 0 # H1 +4179 291 3 0.4238 1.212686137966771e+01 3.375763496690234e+01 3.313914062596260e+01 0 0 0 # H2 +4180 292 1 -0.8476 1.965972467379934e+01 2.600302313774061e+01 5.255215573258172e+01 0 0 0 # O +4181 292 2 0.4238 2.024867657093861e+01 2.672005816061386e+01 5.217934257048608e+01 0 0 0 # H1 +4182 292 3 0.4238 2.002466350541332e+01 2.510698093634006e+01 5.229932924238273e+01 0 0 0 # H2 +4183 293 1 -0.8476 2.588091651681664e+01 1.497341174137537e+01 5.664031205303239e+01 0 0 0 # O +4184 293 2 0.4238 2.627011109416512e+01 1.417452655700657e+01 5.618172370724939e+01 0 0 0 # H1 +4185 293 3 0.4238 2.634929125586822e+01 1.579917552884551e+01 5.632609478027002e+01 0 0 0 # H2 +4186 294 1 -0.8476 1.864487434913590e+00 3.134362709549879e+01 6.236988530934288e+01 0 0 0 # O +4187 294 2 0.4238 2.098389889340128e+00 3.125365056178263e+01 6.333796954220848e+01 0 0 0 # H1 +4188 294 3 0.4238 2.665358195088850e+00 3.166008672181185e+01 6.186150302564710e+01 0 0 0 # H2 +4189 295 1 -0.8476 1.385585910229711e+01 2.184569853498172e+00 2.504532244831989e+01 0 0 0 # O +4190 295 2 0.4238 1.322305140220109e+01 2.779884652024425e+00 2.455019838285998e+01 0 0 0 # H1 +4191 295 3 0.4238 1.428705093224182e+01 2.699331667376507e+00 2.578632650607691e+01 0 0 0 # H2 +4192 296 1 -0.8476 1.431944420007400e+01 7.829229596982817e+00 5.939112923354345e+01 0 0 0 # O +4193 296 2 0.4238 1.344127041525030e+01 8.193517085784771e+00 5.970112705437438e+01 0 0 0 # H1 +4194 296 3 0.4238 1.470959910633831e+01 7.247485435855742e+00 6.010481410534989e+01 0 0 0 # H2 +4195 297 1 -0.8476 1.721211124940728e+01 2.546881811994856e+01 2.746088891514986e+01 0 0 0 # O +4196 297 2 0.4238 1.781543455444555e+01 2.569060776321163e+01 2.669485792449825e+01 0 0 0 # H1 +4197 297 3 0.4238 1.640774400228159e+01 2.606235060147202e+01 2.743432469148726e+01 0 0 0 # H2 +4198 298 1 -0.8476 2.912881759713188e+01 1.603614847217022e+00 4.025067659304766e+01 0 0 0 # O +4199 298 2 0.4238 2.828010217402435e+01 1.104141807155711e+00 4.007688925054605e+01 0 0 0 # H1 +4200 298 3 0.4238 2.964526868198251e+01 1.142339682631227e+00 4.097213118113700e+01 0 0 0 # H2 +4201 299 1 -0.8476 1.356923846481052e+00 2.210918637660816e+01 4.196598490833824e+01 0 0 0 # O +4202 299 2 0.4238 1.791621433301695e+00 2.294189088591727e+01 4.162300617148163e+01 0 0 0 # H1 +4203 299 3 0.4238 1.323052025096228e+00 2.213807578065661e+01 4.296499006582557e+01 0 0 0 # H2 +4204 300 1 -0.8476 1.094624996023494e+01 3.413484356595558e+01 5.940887320288459e+01 0 0 0 # O +4205 300 2 0.4238 1.095646209926240e+01 3.343252664606899e+01 5.869708686471900e+01 0 0 0 # H1 +4206 300 3 0.4238 1.037562579803223e+01 3.382880142917518e+01 6.017092268216796e+01 0 0 0 # H2 +4207 301 1 -0.8476 1.104330882715216e+01 2.650495117445253e+00 4.371674154092158e+01 0 0 0 # O +4208 301 2 0.4238 1.140421475836446e+01 3.485869128398532e+00 4.413133817771745e+01 0 0 0 # H1 +4209 301 3 0.4238 1.124874397720268e+01 2.648464078330491e+00 4.273807639156409e+01 0 0 0 # H2 +4210 302 1 -0.8476 2.166673686699239e+01 3.534628382304550e+01 6.284016557248621e+01 0 0 0 # O +4211 302 2 0.4238 2.165373728425212e+01 3.511159544492697e+01 6.186818537158582e+01 0 0 0 # H1 +4212 302 3 0.4238 2.104080917744032e+01 3.610798953371056e+01 6.300753364185135e+01 0 0 0 # H2 +4213 303 1 -0.8476 3.157489229217946e+01 3.596851563902514e+01 4.534989740615206e+01 0 0 0 # O +4214 303 2 0.4238 3.067181174230508e+01 3.593626195289521e+01 4.577814782522065e+01 0 0 0 # H1 +4215 303 3 0.4238 3.166774110996661e+01 3.520573167676566e+01 4.470994981140620e+01 0 0 0 # H2 +4216 304 1 -0.8476 1.337013135277987e+01 2.864256906995857e+01 3.805230331632520e+01 0 0 0 # O +4217 304 2 0.4238 1.312216797936265e+01 2.937945446656868e+01 3.868119701897763e+01 0 0 0 # H1 +4218 304 3 0.4238 1.426607429223043e+01 2.827675087225411e+01 3.830420906572618e+01 0 0 0 # H2 +4219 305 1 -0.8476 2.025731977838799e+00 2.652980631940167e+01 2.486987021490025e+01 0 0 0 # O +4220 305 2 0.4238 1.238339953488620e+00 2.713458906090299e+01 2.475051835357628e+01 0 0 0 # H1 +4221 305 3 0.4238 2.864924675578687e+00 2.702843211718497e+01 2.465279613709825e+01 0 0 0 # H2 +4222 306 1 -0.8476 1.511698014308866e+01 2.838158639900424e+01 6.373048397525385e+01 0 0 0 # O +4223 306 2 0.4238 1.470954487921998e+01 2.868625477342164e+01 6.459139448378073e+01 0 0 0 # H1 +4224 306 3 0.4238 1.478371461242270e+01 2.746489592824298e+01 6.351001656260319e+01 0 0 0 # H2 +4225 307 1 -0.8476 5.673945353737806e+00 3.332630772942888e-01 6.737732526402239e+01 0 1 0 # O +4226 307 2 0.4238 5.557350408946002e+00 8.773394956475929e-02 6.833967358091624e+01 0 1 0 # H1 +4227 307 3 0.4238 5.655018452590387e+00 3.613496090267875e+01 6.681735905422012e+01 0 0 0 # H2 +4228 308 1 -0.8476 5.080758409413583e-01 8.364469239316609e+00 5.204228148682159e+01 1 0 0 # O +4229 308 2 0.4238 3.647922782874345e+01 7.622838606980272e+00 5.216839963853935e+01 0 0 0 # H1 +4230 308 3 0.4238 2.104564282531492e-01 8.950068239227596e+00 5.128829892101844e+01 1 0 0 # H2 +4231 309 1 -0.8476 6.731229661975715e-01 5.758077372145272e+00 3.042374800025550e+01 0 0 0 # O +4232 309 2 0.4238 1.129550931233259e+00 5.167799058877593e+00 3.108950940357381e+01 0 0 0 # H1 +4233 309 3 0.4238 1.022470606138771e+00 5.559951714572996e+00 2.950794470839423e+01 0 0 0 # H2 +4234 310 1 -0.8476 2.438578180076154e+01 1.254912457347597e+01 2.506996701244432e+01 0 0 0 # O +4235 310 2 0.4238 2.409533537207543e+01 1.183273702481739e+01 2.570433511307284e+01 0 0 0 # H1 +4236 310 3 0.4238 2.358876467678481e+01 1.307584056534552e+01 2.477445542071313e+01 0 0 0 # H2 +4237 311 1 -0.8476 3.530968199107171e+01 7.312139756623403e+00 3.441432434716340e+01 0 0 0 # O +4238 311 2 0.4238 3.474818847117421e+01 6.573412526985900e+00 3.404149689393572e+01 0 0 0 # H1 +4239 311 3 0.4238 3.514863405034214e+01 7.389157586359746e+00 3.539825778763134e+01 0 0 0 # H2 +4240 312 1 -0.8476 2.174128306638694e+01 6.782130624881575e+00 3.070706441545423e+01 0 0 0 # O +4241 312 2 0.4238 2.245651010149973e+01 6.150542541084936e+00 3.100629675466867e+01 0 0 0 # H1 +4242 312 3 0.4238 2.173860670715111e+01 7.587598912596519e+00 3.129969151929551e+01 0 0 0 # H2 +4243 313 1 -0.8476 2.447656046859971e+01 1.188877513490684e+01 4.409647576084252e+01 0 0 0 # O +4244 313 2 0.4238 2.523573229208152e+01 1.251413813506401e+01 4.391599731218483e+01 0 0 0 # H1 +4245 313 3 0.4238 2.483464059057562e+01 1.097169718770493e+01 4.427180366024917e+01 0 0 0 # H2 +4246 314 1 -0.8476 1.843524537187317e+00 1.161381312861005e+01 3.616398081786740e+01 0 0 0 # O +4247 314 2 0.4238 2.408100547631682e+00 1.133813185219360e+01 3.694195701704275e+01 0 0 0 # H1 +4248 314 3 0.4238 9.788237339880252e-01 1.199028917711904e+01 3.649647368407004e+01 0 0 0 # H2 +4249 315 1 -0.8476 1.398945734630284e+01 2.353221155433955e+01 5.626396532563648e+01 0 0 0 # O +4250 315 2 0.4238 1.441590257432409e+01 2.443389418121582e+01 5.619250818913336e+01 0 0 0 # H1 +4251 315 3 0.4238 1.413533443365841e+01 2.302620269242620e+01 5.541386643757983e+01 0 0 0 # H2 +4252 316 1 -0.8476 6.049202961513304e+00 1.621381353626379e+01 7.017736911687058e+01 0 0 0 # O +4253 316 2 0.4238 6.637318273056468e+00 1.544528027468218e+01 6.992543612587826e+01 0 0 0 # H1 +4254 316 3 0.4238 6.593535741312435e+00 1.705185322628407e+01 7.021457835303478e+01 0 0 0 # H2 +4255 317 1 -0.8476 8.211219278244917e+00 2.002918550230921e+01 3.146040957779704e+01 0 0 0 # O +4256 317 2 0.4238 8.588532408978372e+00 2.021433748710281e+01 3.055302500969836e+01 0 0 0 # H1 +4257 317 3 0.4238 7.234297532382027e+00 1.983089670916513e+01 3.138104545344017e+01 0 0 0 # H2 +4258 318 1 -0.8476 6.116871540039778e+00 3.139091854873945e+01 4.090803179412239e+01 0 0 0 # O +4259 318 2 0.4238 5.273358498761884e+00 3.188383471517924e+01 4.112136866766372e+01 0 0 0 # H1 +4260 318 3 0.4238 6.618860704884342e+00 3.120792203813890e+01 4.175332013159549e+01 0 0 0 # H2 +4261 319 1 -0.8476 5.785142310171293e+00 3.020540555627289e+01 2.584901019095791e+01 0 0 0 # O +4262 319 2 0.4238 6.255647945772425e+00 2.952677443397043e+01 2.641299376936491e+01 0 0 0 # H1 +4263 319 3 0.4238 6.458878308497124e+00 3.073753790841854e+01 2.533626445563797e+01 0 0 0 # H2 +4264 320 1 -0.8476 6.746308050089729e+00 2.561260319345324e+01 4.349297306502820e+01 0 0 0 # O +4265 320 2 0.4238 6.589252370713987e+00 2.633127659115862e+01 4.417034686746400e+01 0 0 0 # H1 +4266 320 3 0.4238 6.004531376378032e+00 2.494352872316317e+01 4.353879797775979e+01 0 0 0 # H2 +4267 321 1 -0.8476 7.242363519902175e+00 3.087927197133449e+01 5.295056432967662e+01 0 0 0 # O +4268 321 2 0.4238 7.669052180040092e+00 3.030906740959947e+01 5.224856948149414e+01 0 0 0 # H1 +4269 321 3 0.4238 6.767196262881171e+00 3.164400803167260e+01 5.251537695263058e+01 0 0 0 # H2 +4270 322 1 -0.8476 3.217785316929448e+01 2.639418404903570e+01 6.987277737459011e+01 0 0 0 # O +4271 322 2 0.4238 3.247517786343585e+01 2.603372532670393e+01 6.898866157665670e+01 0 0 0 # H1 +4272 322 3 0.4238 3.150788473254855e+01 2.577218306686562e+01 7.027805540000419e+01 0 0 0 # H2 +4273 323 1 -0.8476 3.461062070661462e+01 1.250284105039668e+01 7.060485689665745e+01 0 0 0 # O +4274 323 2 0.4238 3.529375480949290e+01 1.312195772421842e+01 7.021753845907763e+01 0 0 0 # H1 +4275 323 3 0.4238 3.387250733616721e+01 1.303686298867208e+01 7.101717043191101e+01 0 0 0 # H2 +4276 324 1 -0.8476 2.393186558730375e+01 2.342993481063268e+01 6.253634554669507e+01 0 0 0 # O +4277 324 2 0.4238 2.451127936485493e+01 2.419188182864152e+01 6.224701937712406e+01 0 0 0 # H1 +4278 324 3 0.4238 2.397236799948789e+01 2.333954750275659e+01 6.353142489082534e+01 0 0 0 # H2 +4279 325 1 -0.8476 3.441059596015877e+00 9.369046494637223e+00 2.696719771624508e+01 0 0 0 # O +4280 325 2 0.4238 4.247138586965598e+00 9.868050872940030e+00 2.728535570272285e+01 0 0 0 # H1 +4281 325 3 0.4238 3.715631566878257e+00 8.694461541542541e+00 2.628196886044435e+01 0 0 0 # H2 +4282 326 1 -0.8476 1.833640578578562e+00 3.241758460262841e+01 7.028552948882282e+01 0 0 0 # O +4283 326 2 0.4238 9.948745472260092e-01 3.190081503505976e+01 7.045703428038742e+01 0 0 0 # H1 +4284 326 3 0.4238 2.592298880332356e+00 3.178269712673373e+01 7.013941786374498e+01 0 0 0 # H2 +4285 327 1 -0.8476 3.126271616783413e+01 7.164828356856475e-01 5.065009825378669e+01 0 0 0 # O +4286 327 2 0.4238 3.219045777211272e+01 5.682017554347097e-01 5.030760525289684e+01 0 0 0 # H1 +4287 327 3 0.4238 3.065570979433812e+01 1.087600137665892e-02 5.028450904086775e+01 0 0 0 # H2 +4288 328 1 -0.8476 6.843175407673472e+00 2.976915087030745e+01 6.271535755641913e+01 0 0 0 # O +4289 328 2 0.4238 6.166357724097779e+00 3.031672355820167e+01 6.222334619722032e+01 0 0 0 # H1 +4290 328 3 0.4238 7.432983596899652e+00 3.037212905450507e+01 6.325251378112394e+01 0 0 0 # H2 +4291 329 1 -0.8476 7.348662018229208e+00 2.114188555005880e+01 4.745640176294805e+01 0 0 0 # O +4292 329 2 0.4238 7.572067486464767e+00 2.187423598626166e+01 4.681317082458062e+01 0 0 0 # H1 +4293 329 3 0.4238 8.143100585551391e+00 2.054556327319858e+01 4.757155516496409e+01 0 0 0 # H2 +4294 330 1 -0.8476 2.468953491657005e+00 1.217054699362473e+01 7.015472061638783e+01 0 0 0 # O +4295 330 2 0.4238 2.832871291673280e+00 1.309807638411319e+01 7.023984565679672e+01 0 0 0 # H1 +4296 330 3 0.4238 2.252215786164949e+00 1.198418365970065e+01 6.919644785688843e+01 0 0 0 # H2 +4297 331 1 -0.8476 2.181983325924925e+01 3.656180619139587e+01 4.762118224696547e+01 0 0 0 # O +4298 331 2 0.4238 2.139992436932099e+01 8.307853045281061e-01 4.749660717223574e+01 0 1 0 # H1 +4299 331 3 0.4238 2.198185497677073e+01 3.614291260842877e+01 4.672772248589364e+01 0 0 0 # H2 +4300 332 1 -0.8476 4.884998472972870e+00 1.663506250677038e+01 4.901061813077961e+01 0 0 0 # O +4301 332 2 0.4238 4.578750794556038e+00 1.681985175053093e+01 4.994445885929017e+01 0 0 0 # H1 +4302 332 3 0.4238 4.105075042854440e+00 1.668962398838931e+01 4.838713140539769e+01 0 0 0 # H2 +4303 333 1 -0.8476 2.644136346093085e+00 2.973203850242777e+01 6.704563432489699e+01 0 0 0 # O +4304 333 2 0.4238 1.893490070867691e+00 3.027555540328692e+01 6.742128412688260e+01 0 0 0 # H1 +4305 333 3 0.4238 2.392780936851740e+00 2.876420714821589e+01 6.705641172525648e+01 0 0 0 # H2 +4306 334 1 -0.8476 3.311662838644626e+01 1.847945550813579e+01 3.274775190031400e+01 0 0 0 # O +4307 334 2 0.4238 3.222289768160213e+01 1.850658854415660e+01 3.319552689043790e+01 0 0 0 # H1 +4308 334 3 0.4238 3.340992633729207e+01 1.941089230878728e+01 3.253235688336922e+01 0 0 0 # H2 +4309 335 1 -0.8476 1.048221601679993e+01 2.976647191543731e+01 5.271063774330320e+01 0 0 0 # O +4310 335 2 0.4238 1.123159907715696e+01 3.042844838205458e+01 5.269630532829370e+01 0 0 0 # H1 +4311 335 3 0.4238 1.020727180330287e+01 2.959470095697853e+01 5.365662592770178e+01 0 0 0 # H2 +4312 336 1 -0.8476 1.916338345751871e+01 2.001750918972265e+01 4.507852407011686e+01 0 0 0 # O +4313 336 2 0.4238 1.845280789989712e+01 1.946400144903654e+01 4.464412244619059e+01 0 0 0 # H1 +4314 336 3 0.4238 1.996026102158057e+01 2.006907664735031e+01 4.447659371211162e+01 0 0 0 # H2 +4315 337 1 -0.8476 3.479710488557699e+01 2.734249798373559e+00 2.772409532917089e+01 0 0 0 # O +4316 337 2 0.4238 3.432394219630088e+01 3.495538433033676e+00 2.816743482434078e+01 0 0 0 # H1 +4317 337 3 0.4238 3.415227656994143e+01 1.985747687079453e+00 2.756938833569014e+01 0 0 0 # H2 +4318 338 1 -0.8476 3.570035416971375e+01 3.547177981825901e+01 3.342045101285309e+01 0 0 0 # O +4319 338 2 0.4238 3.602597067606602e+01 3.455907695777901e+01 3.366731233867036e+01 0 0 0 # H1 +4320 338 3 0.4238 3.627066301301510e+01 3.616121284095745e+01 3.386701910767843e+01 0 0 0 # H2 +4321 339 1 -0.8476 2.651574918823489e+01 1.927741143569955e+01 3.602106387983957e+01 0 0 0 # O +4322 339 2 0.4238 2.623594547377524e+01 1.964407804440292e+01 3.513378788850916e+01 0 0 0 # H1 +4323 339 3 0.4238 2.748005585131947e+01 1.901520636650111e+01 3.598426220772725e+01 0 0 0 # H2 +4324 340 1 -0.8476 3.074901105548692e+01 3.463609804887685e+01 2.482536592602617e+01 0 0 0 # O +4325 340 2 0.4238 2.985329760053712e+01 3.504634571549494e+01 2.499679370828134e+01 0 0 0 # H1 +4326 340 3 0.4238 3.141015225967092e+01 3.535576237998552e+01 2.461330748362824e+01 0 0 0 # H2 +4327 341 1 -0.8476 1.208496721994302e+01 2.014762843863131e+01 2.518841048246187e+01 0 0 0 # O +4328 341 2 0.4238 1.279089919442313e+01 1.945115751428403e+01 2.505964129874685e+01 0 0 0 # H1 +4329 341 3 0.4238 1.219761884316679e+01 2.057447785491044e+01 2.608568546133337e+01 0 0 0 # H2 +4330 342 1 -0.8476 2.677076680371152e+01 2.449799762154998e+01 6.654752762727453e+01 0 0 0 # O +4331 342 2 0.4238 2.720153201891800e+01 2.460785185197796e+01 6.565177845548736e+01 0 0 0 # H1 +4332 342 3 0.4238 2.634960099335868e+01 2.536211233735953e+01 6.682306041740395e+01 0 0 0 # H2 +4333 343 1 -0.8476 2.506590040941044e+01 2.550604391670332e+01 5.943882430105371e+01 0 0 0 # O +4334 343 2 0.4238 2.416188410793435e+01 2.537799670441905e+01 5.903096201534974e+01 0 0 0 # H1 +4335 343 3 0.4238 2.574766843646560e+01 2.501079888026522e+01 5.890038403959892e+01 0 0 0 # H2 +4336 344 1 -0.8476 3.088024370138844e+01 1.050384789907750e+01 5.474512999990777e+01 0 0 0 # O +4337 344 2 0.4238 3.175465268554312e+01 1.064658131288834e+01 5.428141747605779e+01 0 0 0 # H1 +4338 344 3 0.4238 3.017767450543314e+01 1.027914638449241e+01 5.406992709972486e+01 0 0 0 # H2 +4339 345 1 -0.8476 2.468136488032593e+01 1.727329086738720e+01 4.383432628790321e+01 0 0 0 # O +4340 345 2 0.4238 2.459837516940667e+01 1.780022867972957e+01 4.298848797389424e+01 0 0 0 # H1 +4341 345 3 0.4238 2.413516046800214e+01 1.643876443922261e+01 4.376207962887329e+01 0 0 0 # H2 +4342 346 1 -0.8476 2.922256401957632e+01 4.745948933252607e+00 5.167876117744647e+01 0 0 0 # O +4343 346 2 0.4238 2.852900153904138e+01 5.147886872206002e+00 5.227659912375244e+01 0 0 0 # H1 +4344 346 3 0.4238 2.885808594761621e+01 3.916053139081523e+00 5.125636096900654e+01 0 0 0 # H2 +4345 347 1 -0.8476 3.245655134289782e+01 3.226149177932817e+01 3.254288334669396e+01 0 0 0 # O +4346 347 2 0.4238 3.260008522193779e+01 3.317543214943476e+01 3.292249400493223e+01 0 0 0 # H1 +4347 347 3 0.4238 3.292554768242145e+01 3.158654505145709e+01 3.311251706439027e+01 0 0 0 # H2 +4348 348 1 -0.8476 3.436992137807832e+01 2.293529657582025e+01 2.501378394451216e+01 0 0 0 # O +4349 348 2 0.4238 3.363981306823551e+01 2.360310102775713e+01 2.515860177778830e+01 0 0 0 # H1 +4350 348 3 0.4238 3.511980319267229e+01 2.336509814315497e+01 2.451085153383590e+01 0 0 0 # H2 +4351 349 1 -0.8476 1.999075520565214e+01 6.589850155334040e+00 4.992696669212970e+01 0 0 0 # O +4352 349 2 0.4238 1.915916577536011e+01 6.048538272696374e+00 5.005119873279625e+01 0 0 0 # H1 +4353 349 3 0.4238 2.070430508962357e+01 6.250000909778612e+00 5.053961845800531e+01 0 0 0 # H2 +4354 350 1 -0.8476 2.457137779608523e+00 1.798065560362335e+01 2.516267261565087e+01 0 0 0 # O +4355 350 2 0.4238 2.666716799431287e+00 1.716606168265502e+01 2.462183382682933e+01 0 0 0 # H1 +4356 350 3 0.4238 2.704213565704693e+00 1.781905106838945e+01 2.611809437936254e+01 0 0 0 # H2 +4357 351 1 -0.8476 2.890885692539321e+00 3.733175888477893e+00 5.894561519781963e+01 0 0 0 # O +4358 351 2 0.4238 2.841081370324260e+00 2.749160671310400e+00 5.877465670253081e+01 0 0 0 # H1 +4359 351 3 0.4238 3.767462890682591e+00 4.084644235000328e+00 5.861686660055226e+01 0 0 0 # H2 +4360 352 1 -0.8476 1.288861812260826e+01 3.302191167354640e+01 4.537675161610031e+01 0 0 0 # O +4361 352 2 0.4238 1.335192733548356e+01 3.334460567590629e+01 4.620210388279254e+01 0 0 0 # H1 +4362 352 3 0.4238 1.307412250253839e+01 3.365177116689828e+01 4.462252462793835e+01 0 0 0 # H2 +4363 353 1 -0.8476 3.658169479487605e+01 3.548651546785666e+01 6.707488108776126e+01 0 0 0 # O +4364 353 2 0.4238 3.588887791905785e+01 3.596957589740850e+01 6.653948346175181e+01 0 0 0 # H1 +4365 353 3 0.4238 3.656957591115712e+01 3.451533525323485e+01 6.683685726492753e+01 0 0 0 # H2 +4366 354 1 -0.8476 3.063144695968393e+01 8.666824620256202e+00 6.281828344221899e+01 0 0 0 # O +4367 354 2 0.4238 3.139941793477777e+01 9.041508299382910e+00 6.333773115741564e+01 0 0 0 # H1 +4368 354 3 0.4238 3.037448701364993e+01 9.307283696881433e+00 6.209455907301613e+01 0 0 0 # H2 +4369 355 1 -0.8476 2.179595488764591e+01 1.335165294944968e+01 6.513795912570762e+01 0 0 0 # O +4370 355 2 0.4238 2.249793130686155e+01 1.265224297737707e+01 6.500361627279347e+01 0 0 0 # H1 +4371 355 3 0.4238 2.220770152717326e+01 1.425857979308742e+01 6.504884343172898e+01 0 0 0 # H2 +4372 356 1 -0.8476 3.113507523274273e+01 2.402125716841687e+01 4.332061119376548e+01 0 0 0 # O +4373 356 2 0.4238 3.117321611118774e+01 2.501932315612202e+01 4.327159304816892e+01 0 0 0 # H1 +4374 356 3 0.4238 3.025202792627893e+01 2.373948200708291e+01 4.369587567524714e+01 0 0 0 # H2 +4375 357 1 -0.8476 3.157142479370102e+01 1.634843380404874e+00 3.054216556123724e+01 0 0 0 # O +4376 357 2 0.4238 3.181060993758408e+01 2.111471271182217e+00 2.969622848112294e+01 0 0 0 # H1 +4377 357 3 0.4238 3.182334600502235e+01 6.702667994167215e-01 3.046392910609280e+01 0 0 0 # H2 +4378 358 1 -0.8476 1.461739292927001e+01 2.186731676842470e+01 5.400129801365922e+01 0 0 0 # O +4379 358 2 0.4238 1.514603499667048e+01 2.109852175152881e+01 5.436113828289632e+01 0 0 0 # H1 +4380 358 3 0.4238 1.421656158013269e+01 2.161324713219760e+01 5.312108435790969e+01 0 0 0 # H2 +4381 359 1 -0.8476 1.586444265807783e+01 1.666662778976765e+01 4.296046306195095e+01 0 0 0 # O +4382 359 2 0.4238 1.544438950616833e+01 1.576216007773828e+01 4.303453493499573e+01 0 0 0 # H1 +4383 359 3 0.4238 1.534226091513728e+01 1.722484659381866e+01 4.231570642026806e+01 0 0 0 # H2 +4384 360 1 -0.8476 1.267630776842912e+01 1.573583728469106e+00 5.665299692681864e+01 0 0 0 # O +4385 360 2 0.4238 1.169641541353286e+01 1.561039784905518e+00 5.685211209758802e+01 0 0 0 # H1 +4386 360 3 0.4238 1.302385643282832e+01 2.506396482489214e+00 5.674819943688099e+01 0 0 0 # H2 +4387 361 1 -0.8476 5.501108373910495e+00 2.447007906985903e+01 3.729794907868976e+01 0 0 0 # O +4388 361 2 0.4238 5.136874083792533e+00 2.524249677321679e+01 3.677766312329346e+01 0 0 0 # H1 +4389 361 3 0.4238 6.265659452368993e+00 2.406266333223903e+01 3.679848209704426e+01 0 0 0 # H2 +4390 362 1 -0.8476 2.436876716341785e+01 3.453210046057724e+01 5.446771412174535e+01 0 0 0 # O +4391 362 2 0.4238 2.403973192166194e+01 3.546782418220546e+01 5.434063091770392e+01 0 0 0 # H1 +4392 362 3 0.4238 2.518427594764241e+01 3.438658812973849e+01 5.390756699878688e+01 0 0 0 # H2 +4393 363 1 -0.8476 2.619004261635212e+01 1.829653215530750e+01 2.473366540826696e+01 0 0 0 # O +4394 363 2 0.4238 2.595193780415067e+01 1.866898796658608e+01 2.383668385777980e+01 0 0 0 # H1 +4395 363 3 0.4238 2.558783301042980e+01 1.868980979441628e+01 2.542840954963316e+01 0 0 0 # H2 +4396 364 1 -0.8476 2.384962777864644e+01 2.263096957437278e+01 4.717048803359991e+01 0 0 0 # O +4397 364 2 0.4238 2.413961365880682e+01 2.347558577706699e+01 4.762051568729952e+01 0 0 0 # H1 +4398 364 3 0.4238 2.298509284869675e+01 2.278760910126880e+01 4.669295621265101e+01 0 0 0 # H2 +4399 365 1 -0.8476 2.742178747881125e+01 2.232700840897184e+01 6.778910729699997e+01 0 0 0 # O +4400 365 2 0.4238 2.714697958959651e+01 2.156827391614867e+01 6.719851791440017e+01 0 0 0 # H1 +4401 365 3 0.4238 2.722006683626347e+01 2.319401706820443e+01 6.733347807277370e+01 0 0 0 # H2 +4402 366 1 -0.8476 2.663221281533219e+00 3.580213792194121e+01 3.335979856174809e+01 0 0 0 # O +4403 366 2 0.4238 3.105557217531117e+00 3.498151666083548e+01 3.372161743663528e+01 0 0 0 # H1 +4404 366 3 0.4238 2.024675706381385e+00 3.616365270895268e+01 3.403918051544994e+01 0 0 0 # H2 +4405 367 1 -0.8476 6.265822468137371e+00 2.832962706656841e+01 7.016059845512372e+01 0 0 0 # O +4406 367 2 0.4238 6.061769298304696e+00 2.854340735568861e+01 6.920526949256291e+01 0 0 0 # H1 +4407 367 3 0.4238 5.568519817426210e+00 2.770924066064195e+01 7.051960103659572e+01 0 0 0 # H2 +4408 368 1 -0.8476 6.042426326948614e+00 4.331137956233054e+00 6.142099729268254e+01 0 0 0 # O +4409 368 2 0.4238 5.128294750410176e+00 4.733852699660630e+00 6.137433343361282e+01 0 0 0 # H1 +4410 368 3 0.4238 6.070172772381301e+00 3.501809519346400e+00 6.086293126310636e+01 0 0 0 # H2 +4411 369 1 -0.8476 3.046176535147501e+01 3.394572021420392e+01 5.980265038216492e+01 0 0 0 # O +4412 369 2 0.4238 2.977621400594532e+01 3.343115108475157e+01 6.031765639163857e+01 0 0 0 # H1 +4413 369 3 0.4238 3.137661666593570e+01 3.366744659014197e+01 6.009523214283065e+01 0 0 0 # H2 +4414 370 1 -0.8476 1.096671883212321e+01 1.296975071545197e+01 2.761398269225655e+01 0 0 0 # O +4415 370 2 0.4238 1.123286843051558e+01 1.276491040296925e+01 2.667207078365835e+01 0 0 0 # H1 +4416 370 3 0.4238 1.104836869513182e+01 1.395297112680992e+01 2.777709039911333e+01 0 0 0 # H2 +4417 371 1 -0.8476 3.245438875451412e+01 6.227423418143897e+00 6.729694544767763e+01 0 0 0 # O +4418 371 2 0.4238 3.337070160581197e+01 6.508354545769845e+00 6.701156557364197e+01 0 0 0 # H1 +4419 371 3 0.4238 3.234072791599250e+01 5.247197044313264e+00 6.713498656549194e+01 0 0 0 # H2 +4420 372 1 -0.8476 1.619965854128947e+01 2.551268642958366e+01 4.328989092166746e+01 0 0 0 # O +4421 372 2 0.4238 1.583025777007661e+01 2.612648189520518e+01 4.259218659214586e+01 0 0 0 # H1 +4422 372 3 0.4238 1.585594995985561e+01 2.458651008484364e+01 4.313479442801435e+01 0 0 0 # H2 +4423 373 1 -0.8476 1.043712672196806e+00 5.767449014754275e+00 6.519158679495533e+01 0 0 0 # O +4424 373 2 0.4238 1.728989683202067e+00 5.096668124634152e+00 6.490796442787611e+01 0 0 0 # H1 +4425 373 3 0.4238 2.428473096576582e-01 5.697644981105285e+00 6.459683029286097e+01 0 0 0 # H2 +4426 374 1 -0.8476 3.066035371108092e+01 1.721549241882924e+01 6.597520664560754e+01 0 0 0 # O +4427 374 2 0.4238 3.032796962434881e+01 1.728705157133635e+01 6.503478476703476e+01 0 0 0 # H1 +4428 374 3 0.4238 3.017189436406584e+01 1.648105918414884e+01 6.644638441684809e+01 0 0 0 # H2 +4429 375 1 -0.8476 2.210808560044801e+01 1.067578095199717e+01 3.022629205364558e+01 0 0 0 # O +4430 375 2 0.4238 2.207422773648729e+01 1.000847997062895e+01 3.097030567464244e+01 0 0 0 # H1 +4431 375 3 0.4238 2.245693666077664e+01 1.154584859092659e+01 3.057454262555479e+01 0 0 0 # H2 +4432 376 1 -0.8476 2.776336223542971e+01 2.559247782068021e+01 6.022991376792293e+01 0 0 0 # O +4433 376 2 0.4238 2.754494873730284e+01 2.478182428630900e+01 6.077317208295398e+01 0 0 0 # H1 +4434 376 3 0.4238 2.797212425616263e+01 2.635649864331854e+01 6.084039210893734e+01 0 0 0 # H2 +4435 377 1 -0.8476 1.812095824804548e+01 6.734760767814045e+00 5.520242391307470e+01 0 0 0 # O +4436 377 2 0.4238 1.861273815893960e+01 6.322042814365572e+00 5.443573647644003e+01 0 0 0 # H1 +4437 377 3 0.4238 1.875566537372138e+01 6.893918817021034e+00 5.595860430894926e+01 0 0 0 # H2 +4438 378 1 -0.8476 2.726227387186871e+01 2.588402914270782e+01 2.786889013077790e+01 0 0 0 # O +4439 378 2 0.4238 2.744060724731140e+01 2.577879033584814e+01 2.689056746776047e+01 0 0 0 # H1 +4440 378 3 0.4238 2.692679348396507e+01 2.680870262008248e+01 2.804895984075369e+01 0 0 0 # H2 +4441 379 1 -0.8476 1.271928348309475e+01 3.662323830542881e+01 5.263921221440429e+01 0 0 0 # O +4442 379 2 0.4238 1.371412668963348e+01 8.204982144799150e-02 5.268814043931781e+01 0 1 0 # H1 +4443 379 3 0.4238 1.240570431666176e+01 2.557006288767804e-01 5.172664520926404e+01 0 1 0 # H2 +4444 380 1 -0.8476 1.978161828632824e+01 1.850336706334481e+01 4.082823568852165e+01 0 0 0 # O +4445 380 2 0.4238 1.961758320731461e+01 1.804645820157105e+01 3.995398172188814e+01 0 0 0 # H1 +4446 380 3 0.4238 1.990436084316161e+01 1.781707535206514e+01 4.154512561304328e+01 0 0 0 # H2 +4447 381 1 -0.8476 1.455889245189148e+01 2.465511233058356e+01 7.020930919025820e+01 0 0 0 # O +4448 381 2 0.4238 1.515256246908080e+01 2.389586342388755e+01 6.994268170944692e+01 0 0 0 # H1 +4449 381 3 0.4238 1.509458458025271e+01 2.549851784624287e+01 7.025047084723724e+01 0 0 0 # H2 +4450 382 1 -0.8476 1.518785731385947e+01 2.358797064102975e+01 6.681091245903868e+01 0 0 0 # O +4451 382 2 0.4238 1.473396370355963e+01 2.358084014416319e+01 6.591988891603688e+01 0 0 0 # H1 +4452 382 3 0.4238 1.607992294294451e+01 2.314264456964583e+01 6.673412177635240e+01 0 0 0 # H2 +4453 383 1 -0.8476 3.529966776321079e+01 1.576186909400642e+01 3.904882524297381e+01 0 0 0 # O +4454 383 2 0.4238 3.601285188727903e+01 1.595328934867135e+01 3.972315448194175e+01 0 0 0 # H1 +4455 383 3 0.4238 3.505288044122254e+01 1.479369469048659e+01 3.909038925067873e+01 0 0 0 # H2 +4456 384 1 -0.8476 8.039314468948104e+00 8.945522208693534e+00 4.570694721141577e+01 0 0 0 # O +4457 384 2 0.4238 8.042353184968942e+00 9.655124970894647e+00 4.500235661821137e+01 0 0 0 # H1 +4458 384 3 0.4238 7.190959706247865e+00 9.002118299357601e+00 4.623333517925502e+01 0 0 0 # H2 +4459 385 1 -0.8476 2.843843476111759e+01 9.420410510670763e+00 5.751704801356708e+01 0 0 0 # O +4460 385 2 0.4238 2.762483460846658e+01 8.846631552812910e+00 5.761099324559311e+01 0 0 0 # H1 +4461 385 3 0.4238 2.925623133695951e+01 8.845339396232699e+00 5.753930063074549e+01 0 0 0 # H2 +4462 386 1 -0.8476 2.646858035654638e+01 3.032430083721081e+01 2.503725242958896e+01 0 0 0 # O +4463 386 2 0.4238 2.685435298071106e+01 3.056975295565585e+01 2.592659256297252e+01 0 0 0 # H1 +4464 386 3 0.4238 2.720957728980416e+01 3.012366134274269e+01 2.439642439478378e+01 0 0 0 # H2 +4465 387 1 -0.8476 2.684181262349259e+01 1.551822511655160e+01 6.471203541977965e+01 0 0 0 # O +4466 387 2 0.4238 2.722627474873197e+01 1.633917444597686e+01 6.428986922382937e+01 0 0 0 # H1 +4467 387 3 0.4238 2.701454114197641e+01 1.553774514301079e+01 6.569680800662958e+01 0 0 0 # H2 +4468 388 1 -0.8476 2.160298116001940e+00 1.412294018273635e+01 6.585083553937912e+01 0 0 0 # O +4469 388 2 0.4238 1.199099112798954e+00 1.421112343311041e+01 6.558946721580456e+01 0 0 0 # H1 +4470 388 3 0.4238 2.653551062982296e+00 1.361873469942245e+01 6.514198325046370e+01 0 0 0 # H2 +4471 389 1 -0.8476 6.764914010764321e+00 1.410969548194164e+01 5.969116211669239e+01 0 0 0 # O +4472 389 2 0.4238 7.473898400166930e+00 1.422207045191829e+01 5.899495366610159e+01 0 0 0 # H1 +4473 389 3 0.4238 5.943900108476999e+00 1.372277648120608e+01 5.927137281280825e+01 0 0 0 # H2 +4474 390 1 -0.8476 2.835088727436854e+01 2.713766257874047e+01 3.495657755687730e+01 0 0 0 # O +4475 390 2 0.4238 2.761219911621844e+01 2.765451446551683e+01 3.452391471559599e+01 0 0 0 # H1 +4476 390 3 0.4238 2.809115842311990e+01 2.690644795119416e+01 3.589416697664552e+01 0 0 0 # H2 +4477 391 1 -0.8476 3.067945787193868e+01 7.777840409761231e+00 4.514063598344215e+01 0 0 0 # O +4478 391 2 0.4238 2.997615111768278e+01 7.705107754277056e+00 4.584778716430068e+01 0 0 0 # H1 +4479 391 3 0.4238 3.038024309354967e+01 8.423552236519001e+00 4.443812621662360e+01 0 0 0 # H2 +4480 392 1 -0.8476 1.393959537371184e+00 2.327700306154705e+01 2.823329607390211e+01 0 0 0 # O +4481 392 2 0.4238 9.918876864501525e-01 2.371783132246686e+01 2.903579335133191e+01 0 0 0 # H1 +4482 392 3 0.4238 2.281427409933547e+00 2.369267381182388e+01 2.803426891945500e+01 0 0 0 # H2 +4483 393 1 -0.8476 9.153364180849444e+00 2.937458344987058e+01 3.776230064437037e+01 0 0 0 # O +4484 393 2 0.4238 9.067315853474005e+00 3.027305509506909e+01 3.819280917969765e+01 0 0 0 # H1 +4485 393 3 0.4238 8.494517537326008e+00 2.929915529288516e+01 3.701381891224256e+01 0 0 0 # H2 +4486 394 1 -0.8476 3.914494588643322e+00 3.128390572747206e+01 2.783562197829893e+01 0 0 0 # O +4487 394 2 0.4238 3.634111399095016e+00 3.224086696014150e+01 2.791047974368651e+01 0 0 0 # H1 +4488 394 3 0.4238 4.533256754144653e+00 3.117779138049316e+01 2.705724781221783e+01 0 0 0 # H2 +4489 395 1 -0.8476 7.105315626096846e-01 2.932927470091528e+01 4.844162868189952e+01 0 0 0 # O +4490 395 2 0.4238 1.621728526412714e+00 2.917613522803390e+01 4.805918714415922e+01 0 0 0 # H1 +4491 395 3 0.4238 7.644879838591161e-01 3.001566146932955e+01 4.916685626107899e+01 0 0 0 # H2 +4492 396 1 -0.8476 2.065836201274786e+01 2.642734995385618e+01 7.027797846065937e+01 0 0 0 # O +4493 396 2 0.4238 2.122611355584759e+01 2.560593126600040e+01 7.022391598408441e+01 0 0 0 # H1 +4494 396 3 0.4238 1.970321739720686e+01 2.618404704312620e+01 7.010917181357766e+01 0 0 0 # H2 +4495 397 1 -0.8476 1.049432074870579e+00 1.888510896789968e+01 5.350408096000795e+01 0 0 0 # O +4496 397 2 0.4238 9.855096416735963e-01 1.898154113328732e+01 5.251079954196297e+01 0 0 0 # H1 +4497 397 3 0.4238 5.068239639912036e-01 1.960066141987465e+01 5.394402906968961e+01 0 0 0 # H2 +4498 398 1 -0.8476 1.962881056612351e+01 7.282995640797929e+00 3.384773137307143e+01 0 0 0 # O +4499 398 2 0.4238 1.883345991434827e+01 7.785553153125697e+00 3.350884128177512e+01 0 0 0 # H1 +4500 398 3 0.4238 2.045513867987139e+01 7.825454192057072e+00 3.369635841425474e+01 0 0 0 # H2 +4501 399 1 -0.8476 3.244435277095778e+01 4.186934703965342e+00 2.469030931869743e+01 0 0 0 # O +4502 399 2 0.4238 3.174298111180405e+01 4.728451118849937e+00 2.515380796949334e+01 0 0 0 # H1 +4503 399 3 0.4238 3.316482496003718e+01 4.793027800999675e+00 2.435331642688098e+01 0 0 0 # H2 +4504 400 1 -0.8476 8.585799297450553e+00 1.744549175605059e+01 6.404926993600267e+01 0 0 0 # O +4505 400 2 0.4238 9.069326289570203e+00 1.685583241187671e+01 6.469618315943487e+01 0 0 0 # H1 +4506 400 3 0.4238 7.955953455412584e+00 1.804114502162765e+01 6.454775224703792e+01 0 0 0 # H2 +4507 401 1 -0.8476 1.906466168570388e+01 3.523625624347593e+01 3.687265034655005e+01 0 0 0 # O +4508 401 2 0.4238 1.954277834751087e+01 3.477804642234484e+01 3.612335639060740e+01 0 0 0 # H1 +4509 401 3 0.4238 1.807760586537248e+01 3.517809092303865e+01 3.672321535859805e+01 0 0 0 # H2 +4510 402 1 -0.8476 3.513129390206396e+01 2.927637443471999e+00 6.004752115142118e+01 0 0 0 # O +4511 402 2 0.4238 3.507538866453219e+01 2.883973587310058e+00 5.905004369430778e+01 0 0 0 # H1 +4512 402 3 0.4238 3.526118528962243e+01 3.877229516026495e+00 6.033282156307718e+01 0 0 0 # H2 +4513 403 1 -0.8476 2.711660860814652e+00 2.650987097012714e+01 4.690050980065266e+01 0 0 0 # O +4514 403 2 0.4238 3.106871522052198e+00 2.739035776096755e+01 4.716232035719263e+01 0 0 0 # H1 +4515 403 3 0.4238 1.926323241806077e+00 2.666224082670087e+01 4.630049190879250e+01 0 0 0 # H2 +4516 404 1 -0.8476 2.427671244264780e+01 7.876883563720561e+00 6.498836629423353e+01 0 0 0 # O +4517 404 2 0.4238 2.498910868949607e+01 7.325958433133018e+00 6.542306883047472e+01 0 0 0 # H1 +4518 404 3 0.4238 2.397212772084545e+01 8.588005024778901e+00 6.562202836492135e+01 0 0 0 # H2 +4519 405 1 -0.8476 2.854559909131722e+01 1.042503780334955e+01 4.110568416637696e+01 0 0 0 # O +4520 405 2 0.4238 2.885621236647792e+01 1.129214291745615e+01 4.149509568898317e+01 0 0 0 # H1 +4521 405 3 0.4238 2.757221159456402e+01 1.048825188508876e+01 4.088542527619151e+01 0 0 0 # H2 +4522 406 1 -0.8476 3.493416472935484e+01 2.870554100261731e+01 5.463021243093726e+01 0 0 0 # O +4523 406 2 0.4238 3.502260873861206e+01 2.944280915034349e+01 5.529999340608605e+01 0 0 0 # H1 +4524 406 3 0.4238 3.398390221775126e+01 2.864498626515741e+01 5.432471693563044e+01 0 0 0 # H2 +4525 407 1 -0.8476 3.838739211745667e+00 3.244989290665249e+01 4.186033501023782e+01 0 0 0 # O +4526 407 2 0.4238 4.103677460711173e+00 3.340743886617549e+01 4.197394220388549e+01 0 0 0 # H1 +4527 407 3 0.4238 4.029090736893916e+00 3.194897202750543e+01 4.270463217507910e+01 0 0 0 # H2 +4528 408 1 -0.8476 1.263139509216126e+01 1.727052942654118e+01 6.422000236696950e+01 0 0 0 # O +4529 408 2 0.4238 1.245199477097580e+01 1.804639885786041e+01 6.361515911605878e+01 0 0 0 # H1 +4530 408 3 0.4238 1.348505760482103e+01 1.682633795344220e+01 6.394806955036148e+01 0 0 0 # H2 +4531 409 1 -0.8476 3.031365798513167e+00 1.666968074021836e+01 6.503931556908674e+01 0 0 0 # O +4532 409 2 0.4238 2.852367036677341e+00 1.576494404789614e+01 6.542584395103002e+01 0 0 0 # H1 +4533 409 3 0.4238 4.012969016371573e+00 1.685779440717071e+01 6.507189773563422e+01 0 0 0 # H2 +4534 410 1 -0.8476 7.398418014911499e+00 1.518237669150518e+01 4.608075671038941e+01 0 0 0 # O +4535 410 2 0.4238 7.986950481636329e+00 1.485156059418799e+01 4.681844463122092e+01 0 0 0 # H1 +4536 410 3 0.4238 7.488831232637564e+00 1.458084623908759e+01 4.528704405065774e+01 0 0 0 # H2 +4537 411 1 -0.8476 3.296561006413439e+01 3.231737602866438e+01 4.928464311384840e+01 0 0 0 # O +4538 411 2 0.4238 3.296870446423780e+01 3.135340318542318e+01 4.955061304533046e+01 0 0 0 # H1 +4539 411 3 0.4238 3.390323219906936e+01 3.266499732333710e+01 4.928047323587958e+01 0 0 0 # H2 +4540 412 1 -0.8476 1.497651890473711e+01 3.638475470587031e+01 3.726568374685112e+01 0 0 0 # O +4541 412 2 0.4238 1.492607876727378e+01 5.910161643150278e-01 3.781169425145782e+01 0 1 0 # H1 +4542 412 3 0.4238 1.405242885784710e+01 3.608628644390588e+01 3.702700527130396e+01 0 0 0 # H2 +4543 413 1 -0.8476 1.175637760671060e+01 2.235304028285355e+01 6.028058667354780e+01 0 0 0 # O +4544 413 2 0.4238 1.177382030865077e+01 2.227509174045629e+01 5.928378533439447e+01 0 0 0 # H1 +4545 413 3 0.4238 1.084974589421587e+01 2.265476372227378e+01 6.057550214649580e+01 0 0 0 # H2 +4546 414 1 -0.8476 2.868693026622073e+01 2.062953616831450e+01 3.803915154413602e+01 0 0 0 # O +4547 414 2 0.4238 2.918493218004833e+01 1.991883143521175e+01 3.754227520220434e+01 0 0 0 # H1 +4548 414 3 0.4238 2.774661941403186e+01 2.032857365219702e+01 3.819799197731672e+01 0 0 0 # H2 +4549 415 1 -0.8476 5.689771796134005e+00 2.758891218948867e+01 5.124798852166801e+01 0 0 0 # O +4550 415 2 0.4238 4.983694913982348e+00 2.688668817806993e+01 5.115671921922650e+01 0 0 0 # H1 +4551 415 3 0.4238 5.851518991675229e+00 2.777495994972794e+01 5.221712075462796e+01 0 0 0 # H2 +4552 416 1 -0.8476 2.837017622012105e+01 7.430057463813521e+00 3.658631379500643e+01 0 0 0 # O +4553 416 2 0.4238 2.850386193658837e+01 7.239572213778266e+00 3.561377243191905e+01 0 0 0 # H1 +4554 416 3 0.4238 2.832204063878390e+01 6.568226789904597e+00 3.709121384325769e+01 0 0 0 # H2 +4555 417 1 -0.8476 1.015611785674620e+01 2.077725460131915e+01 7.010583924688342e+01 0 0 0 # O +4556 417 2 0.4238 1.106247902392259e+01 2.119186396609907e+01 7.002458830429141e+01 0 0 0 # H1 +4557 417 3 0.4238 1.019891936230483e+01 1.982226463748620e+01 6.981231683583755e+01 0 0 0 # H2 +4558 418 1 -0.8476 1.328072798402070e+01 1.984810845107548e+01 5.884199478274718e+01 0 0 0 # O +4559 418 2 0.4238 1.356134859665602e+01 1.899516541094106e+01 5.840184314072539e+01 0 0 0 # H1 +4560 418 3 0.4238 1.395295489339724e+01 2.056173872253572e+01 5.864492615983971e+01 0 0 0 # H2 +4561 419 1 -0.8476 3.827916752451429e+00 2.880468724982422e+01 5.845102049366432e+01 0 0 0 # O +4562 419 2 0.4238 4.158987049719620e+00 2.807380759175295e+01 5.785419506732742e+01 0 0 0 # H1 +4563 419 3 0.4238 4.312053497786266e+00 2.876621069463448e+01 5.932516256935666e+01 0 0 0 # H2 +4564 420 1 -0.8476 2.587506367789290e+01 2.633575844588884e+01 3.728684160661805e+01 0 0 0 # O +4565 420 2 0.4238 2.502232796991015e+01 2.654930636365157e+01 3.681015269508708e+01 0 0 0 # H1 +4566 420 3 0.4238 2.589512152860904e+01 2.681442685542675e+01 3.816460436095203e+01 0 0 0 # H2 +4567 421 1 -0.8476 1.635904152029841e+01 1.212000597748525e+01 2.483065540868986e+01 0 0 0 # O +4568 421 2 0.4238 1.590912729316334e+01 1.301089937740408e+01 2.476837096046638e+01 0 0 0 # H1 +4569 421 3 0.4238 1.567711725792327e+01 1.139483207872805e+01 2.473528597705092e+01 0 0 0 # H2 +4570 422 1 -0.8476 4.221287675986137e+00 2.509358672686123e+01 5.070185061501810e+01 0 0 0 # O +4571 422 2 0.4238 3.671668175998456e+00 2.426863794414965e+01 5.083364987949233e+01 0 0 0 # H1 +4572 422 3 0.4238 5.102649413369581e+00 2.484611792513080e+01 5.029941575954793e+01 0 0 0 # H2 +4573 423 1 -0.8476 3.031255310788015e+01 2.858748333903964e+01 3.176532445347229e+01 0 0 0 # O +4574 423 2 0.4238 2.941117985894651e+01 2.857404155152437e+01 3.133249791610681e+01 0 0 0 # H1 +4575 423 3 0.4238 3.052468780964119e+01 2.951772600318088e+01 3.206472498872246e+01 0 0 0 # H2 +4576 424 1 -0.8476 3.646918314391012e+01 2.745205638531956e+01 2.891017550331246e+01 0 0 0 # O +4577 424 2 0.4238 3.639149172042660e+01 2.657866997091742e+01 2.939095969582560e+01 0 0 0 # H1 +4578 424 3 0.4238 3.570383799189266e+01 2.755173717502754e+01 2.827432665299171e+01 0 0 0 # H2 +4579 425 1 -0.8476 3.862847880505573e+00 2.211433839403449e+01 4.570673377090736e+01 0 0 0 # O +4580 425 2 0.4238 4.246579252145633e+00 2.284368815405449e+01 4.627311906098159e+01 0 0 0 # H1 +4581 425 3 0.4238 3.846641108515432e+00 2.126109254733623e+01 4.622798418911781e+01 0 0 0 # H2 +4582 426 1 -0.8476 2.228955579398184e+01 1.444936142405208e+01 2.483247758112948e+01 0 0 0 # O +4583 426 2 0.4238 2.177307957517951e+01 1.492732011487979e+01 2.412198413420356e+01 0 0 0 # H1 +4584 426 3 0.4238 2.197712848951160e+01 1.475261588442781e+01 2.573271040876443e+01 0 0 0 # H2 +4585 427 1 -0.8476 1.794396285148463e+00 1.439807885979624e+01 3.142633106037459e+01 0 0 0 # O +4586 427 2 0.4238 7.948282003671765e-01 1.440428448021965e+01 3.139772447252936e+01 0 0 0 # H1 +4587 427 3 0.4238 2.109860471942462e+00 1.497483224242307e+01 3.217987673532092e+01 0 0 0 # H2 +4588 428 1 -0.8476 2.577922975322307e+01 1.026046676855220e+01 4.108010956212537e+01 0 0 0 # O +4589 428 2 0.4238 2.568886056497500e+01 9.610161152608947e+00 4.183438354340090e+01 0 0 0 # H1 +4590 428 3 0.4238 2.506780960113867e+01 1.095918483021091e+01 4.115539340796666e+01 0 0 0 # H2 +4591 429 1 -0.8476 1.046784659168073e+01 1.616078544516771e+01 6.536979736930294e+01 0 0 0 # O +4592 429 2 0.4238 1.086823979858786e+01 1.613700883269973e+01 6.628582856967540e+01 0 0 0 # H1 +4593 429 3 0.4238 1.112683580663888e+01 1.655312129979975e+01 6.472808170135120e+01 0 0 0 # H2 +4594 430 1 -0.8476 1.110141979667850e+01 1.622978243668633e+01 5.102162127421856e+01 0 0 0 # O +4595 430 2 0.4238 1.015314564693314e+01 1.601121680939539e+01 5.079140741137852e+01 0 0 0 # H1 +4596 430 3 0.4238 1.116204463637687e+01 1.647171745621115e+01 5.199001442362709e+01 0 0 0 # H2 +4597 431 1 -0.8476 3.890576322380813e+00 2.857487978244465e+01 2.491594840075963e+01 0 0 0 # O +4598 431 2 0.4238 4.697857825471436e+00 2.915347238838077e+01 2.503222554602452e+01 0 0 0 # H1 +4599 431 3 0.4238 3.066522901398308e+00 2.913963525170182e+01 2.496045030253768e+01 0 0 0 # H2 +4600 432 1 -0.8476 2.582956004630600e+01 3.324293213489405e+01 3.324885591994520e+01 0 0 0 # O +4601 432 2 0.4238 2.610585775778807e+01 3.296305751788158e+01 3.232944144509575e+01 0 0 0 # H1 +4602 432 3 0.4238 2.593579943006604e+01 3.423290182997733e+01 3.334194940784973e+01 0 0 0 # H2 +4603 433 1 -0.8476 3.462662203593486e+01 3.021060925116310e+01 4.286773682686435e+01 0 0 0 # O +4604 433 2 0.4238 3.475017002740714e+01 3.037579396730068e+01 4.384622704979716e+01 0 0 0 # H1 +4605 433 3 0.4238 3.512786308297637e+01 2.938683585149298e+01 4.260288213088584e+01 0 0 0 # H2 +4606 434 1 -0.8476 3.222837436899102e+01 2.561685533787279e+01 5.919546052243837e+01 0 0 0 # O +4607 434 2 0.4238 3.215620721577681e+01 2.486488978533054e+01 5.985069554162041e+01 0 0 0 # H1 +4608 434 3 0.4238 3.131209292305541e+01 2.591461454439710e+01 5.892757811818181e+01 0 0 0 # H2 +4609 435 1 -0.8476 1.314513103866867e+01 3.756300611708622e+00 2.849278119780163e+01 0 0 0 # O +4610 435 2 0.4238 1.236342625855092e+01 4.051695500474895e+00 2.794353386801062e+01 0 0 0 # H1 +4611 435 3 0.4238 1.395400668001591e+01 3.683619742926708e+00 2.790931661491699e+01 0 0 0 # H2 +4612 436 1 -0.8476 2.643632468523319e+01 1.554434736852604e+01 4.497397379309297e+01 0 0 0 # O +4613 436 2 0.4238 2.731238696930716e+01 1.599994605768386e+01 4.513189121762834e+01 0 0 0 # H1 +4614 436 3 0.4238 2.578177890802629e+01 1.620115425347336e+01 4.459958396507687e+01 0 0 0 # H2 +4615 437 1 -0.8476 2.158826717907964e+01 3.425663105288189e+01 6.027453874832668e+01 0 0 0 # O +4616 437 2 0.4238 2.078698192360374e+01 3.433364058496523e+01 5.968123891553992e+01 0 0 0 # H1 +4617 437 3 0.4238 2.223704997307746e+01 3.360839426058021e+01 5.987596232782321e+01 0 0 0 # H2 +4618 438 1 -0.8476 2.387588306087256e+01 2.427054046155463e+01 4.255893621682064e+01 0 0 0 # O +4619 438 2 0.4238 2.383228051563375e+01 2.334992830223643e+01 4.294696366048345e+01 0 0 0 # H1 +4620 438 3 0.4238 2.467974904685941e+01 2.474545659126793e+01 4.291705263367413e+01 0 0 0 # H2 +4621 439 1 -0.8476 1.242574679124951e+01 1.083476954410756e+01 3.800589283543788e+01 0 0 0 # O +4622 439 2 0.4238 1.262253751896847e+01 1.042514651329678e+01 3.889666526260267e+01 0 0 0 # H1 +4623 439 3 0.4238 1.169505066349431e+01 1.151040513755842e+01 3.810383591378757e+01 0 0 0 # H2 +4624 440 1 -0.8476 3.223228534440523e+01 3.120361875204106e+01 5.244330451538582e+01 0 0 0 # O +4625 440 2 0.4238 3.320832957701929e+01 3.139525626489693e+01 5.254628959500157e+01 0 0 0 # H1 +4626 440 3 0.4238 3.201120324866774e+01 3.034342426079012e+01 5.290284923311827e+01 0 0 0 # H2 +4627 441 1 -0.8476 3.443252529439925e+01 2.705390207303410e+01 4.645368477094387e+01 0 0 0 # O +4628 441 2 0.4238 3.478456464213409e+01 2.792137626174921e+01 4.680518161888222e+01 0 0 0 # H1 +4629 441 3 0.4238 3.430056592121439e+01 2.712387798205593e+01 4.546490608062000e+01 0 0 0 # H2 +4630 442 1 -0.8476 2.544845379316593e+01 2.806339495619198e+01 3.948057550801872e+01 0 0 0 # O +4631 442 2 0.4238 2.486859286871653e+01 2.725016406926682e+01 3.952966778383416e+01 0 0 0 # H1 +4632 442 3 0.4238 2.487360215581967e+01 2.888025439135165e+01 3.943283165773530e+01 0 0 0 # H2 +4633 443 1 -0.8476 3.410174820333916e+01 3.296508719443899e+01 3.510725058668571e+01 0 0 0 # O +4634 443 2 0.4238 3.388493050361456e+01 3.201631305392918e+01 3.487744428481406e+01 0 0 0 # H1 +4635 443 3 0.4238 3.491019067353071e+01 3.325562007415706e+01 3.459538670199250e+01 0 0 0 # H2 +4636 444 1 -0.8476 2.171645323353754e+01 2.841128521612172e+01 4.775426502036828e+01 0 0 0 # O +4637 444 2 0.4238 2.240194809791399e+01 2.835510023332030e+01 4.848016671179628e+01 0 0 0 # H1 +4638 444 3 0.4238 2.080242524613183e+01 2.842813043741166e+01 4.815955788105893e+01 0 0 0 # H2 +4639 445 1 -0.8476 1.907937626864246e-01 1.589584508669546e+01 2.779531342293279e+01 1 0 0 # O +4640 445 2 0.4238 3.603740769329249e+01 1.539876910201892e+01 2.816844328371119e+01 0 0 0 # H1 +4641 445 3 0.4238 1.369457950649800e-01 1.590169463521671e+01 2.679678484947287e+01 1 0 0 # H2 +4642 446 1 -0.8476 3.425279818127185e+01 1.771954169576604e+00 3.181259072493799e+01 0 0 0 # O +4643 446 2 0.4238 3.458306888598521e+01 2.460262236413119e+00 3.116672195107307e+01 0 0 0 # H1 +4644 446 3 0.4238 3.325724742563516e+01 1.704105528825836e+00 3.174725728615248e+01 0 0 0 # H2 +4645 447 1 -0.8476 2.718576783943933e+01 1.236504259362367e+00 3.798174917346032e+01 0 0 0 # O +4646 447 2 0.4238 2.728469494804168e+01 2.231395384445019e+00 3.800170241339259e+01 0 0 0 # H1 +4647 447 3 0.4238 2.684420712485613e+01 9.177184258738746e-01 3.886588995818495e+01 0 0 0 # H2 +4648 448 1 -0.8476 3.447970516829388e+01 3.401038895224670e+01 4.536907796896628e+01 0 0 0 # O +4649 448 2 0.4238 3.369589284517306e+01 3.343569334008352e+01 4.560435743577457e+01 0 0 0 # H1 +4650 448 3 0.4238 3.437272460235110e+01 3.490978340790635e+01 4.579291520106448e+01 0 0 0 # H2 +4651 449 1 -0.8476 2.315198991927894e+01 3.935745885938760e-01 5.430252815670251e+01 0 0 0 # O +4652 449 2 0.4238 2.280611158624928e+01 8.149495119441479e-01 5.346419376050115e+01 0 0 0 # H1 +4653 449 3 0.4238 2.245884574312423e+01 4.613136427557319e-01 5.502013234947301e+01 0 0 0 # H2 +4654 450 1 -0.8476 2.647152210860349e+01 3.507883792592068e+01 6.123893896467139e+01 0 0 0 # O +4655 450 2 0.4238 2.678312261799048e+01 3.582938774866403e+01 6.065620978327618e+01 0 0 0 # H1 +4656 450 3 0.4238 2.566103747531766e+01 3.536712711125350e+01 6.174883818402527e+01 0 0 0 # H2 +4657 451 1 -0.8476 1.392556174223357e+01 2.864555630975314e+01 7.031663866579748e+01 0 0 0 # O +4658 451 2 0.4238 1.321018650950452e+01 2.933697110542423e+01 7.021575722896097e+01 0 0 0 # H1 +4659 451 3 0.4238 1.350523396840393e+01 2.774856857620968e+01 7.045349908184268e+01 0 0 0 # H2 +4660 452 1 -0.8476 7.189944970271886e+00 2.756503395396649e+00 4.039741115460230e+01 0 0 0 # O +4661 452 2 0.4238 6.928925184415628e+00 3.707763719543605e+00 4.056162347941278e+01 0 0 0 # H1 +4662 452 3 0.4238 8.092344703427253e+00 2.727953168919351e+00 3.996746601366997e+01 0 0 0 # H2 +4663 453 1 -0.8476 9.510870511262103e+00 3.402635381728837e+01 3.041971797404139e+01 0 0 0 # O +4664 453 2 0.4238 9.835000473748057e+00 3.312892008597007e+01 3.012047614426502e+01 0 0 0 # H1 +4665 453 3 0.4238 9.111994081726403e+00 3.394901117074119e+01 3.133345147633261e+01 0 0 0 # H2 +4666 454 1 -0.8476 2.326456248783120e+01 3.110362780586741e+01 4.308508345393878e+01 0 0 0 # O +4667 454 2 0.4238 2.234818607314378e+01 3.090341087481193e+01 4.343172531804320e+01 0 0 0 # H1 +4668 454 3 0.4238 2.336752887505182e+01 3.209117373713435e+01 4.296615452729937e+01 0 0 0 # H2 +4669 455 1 -0.8476 2.544219742105737e+01 8.135262817813999e+00 3.227270669647469e+01 0 0 0 # O +4670 455 2 0.4238 2.564660226594216e+01 8.923649115388288e+00 3.169248353910469e+01 0 0 0 # H1 +4671 455 3 0.4238 2.445220626949111e+01 8.054138622512465e+00 3.238816054236862e+01 0 0 0 # H2 +4672 456 1 -0.8476 5.421139723527757e+00 2.314065046814170e+01 4.351643161137056e+01 0 0 0 # O +4673 456 2 0.4238 5.164085476047328e+00 2.271142241100382e+01 4.265059121369205e+01 0 0 0 # H1 +4674 456 3 0.4238 4.794913168893276e+00 2.284062949990237e+01 4.423602936204053e+01 0 0 0 # H2 +4675 457 1 -0.8476 7.186514822050558e-02 2.606672375837938e+01 3.887894151687463e+01 1 0 0 # O +4676 457 2 0.4238 3.624358838076848e+01 2.683374675400733e+01 3.932800476646578e+01 0 0 0 # H1 +4677 457 3 0.4238 4.601781192077362e-01 2.637302592864959e+01 3.800981250496525e+01 1 0 0 # H2 +4678 458 1 -0.8476 1.929628072784007e+01 7.376440542851143e+00 3.684598275670538e+01 0 0 0 # O +4679 458 2 0.4238 1.908875307920257e+01 6.823884506403821e+00 3.603876077159301e+01 0 0 0 # H1 +4680 458 3 0.4238 1.923815390881367e+01 6.805310721064833e+00 3.766477774353379e+01 0 0 0 # H2 +4681 459 1 -0.8476 2.645069568674633e+01 1.619035978749364e+01 7.050054972668846e+01 0 0 0 # O +4682 459 2 0.4238 2.574960554998709e+01 1.689660850869664e+01 7.059892956557754e+01 0 0 0 # H1 +4683 459 3 0.4238 2.602807865601160e+01 1.534406902136494e+01 7.017623504712874e+01 0 0 0 # H2 +4684 460 1 -0.8476 2.708891951810999e+01 4.133296078098684e+00 4.156524042972428e+01 0 0 0 # O +4685 460 2 0.4238 2.667584951196674e+01 3.226283040120081e+00 4.148342511766237e+01 0 0 0 # H1 +4686 460 3 0.4238 2.641060290116198e+01 4.830585772433129e+00 4.133357931365295e+01 0 0 0 # H2 +4687 461 1 -0.8476 1.655759697813624e+01 3.512095559413140e+01 4.435416156105134e+01 0 0 0 # O +4688 461 2 0.4238 1.643034981542488e+01 3.535506843161857e+01 4.339031900452849e+01 0 0 0 # H1 +4689 461 3 0.4238 1.627109629637761e+01 3.589060072935088e+01 4.492473746137975e+01 0 0 0 # H2 +4690 462 1 -0.8476 3.307286717745023e+01 3.625319751951036e+01 3.550368849736220e+01 0 0 0 # O +4691 462 2 0.4238 3.238527860582413e+01 1.224196296723433e-01 3.603094506064114e+01 0 1 0 # H1 +4692 462 3 0.4238 3.363280068751571e+01 3.570273429442776e+01 3.612292828593392e+01 0 0 0 # H2 +4693 463 1 -0.8476 8.059462546671552e+00 1.431829901432955e+00 4.606906131500726e+01 0 0 0 # O +4694 463 2 0.4238 8.745870698333839e+00 1.362293952111872e+00 4.534518160752853e+01 0 0 0 # H1 +4695 463 3 0.4238 7.346364943150893e+00 7.469954825146782e-01 4.591910513984875e+01 0 0 0 # H2 +4696 464 1 -0.8476 1.727844697795831e+01 1.538777043807820e+01 3.837892681317645e+01 0 0 0 # O +4697 464 2 0.4238 1.687105629688629e+01 1.569798797322957e+01 3.751997922018393e+01 0 0 0 # H1 +4698 464 3 0.4238 1.762878710674710e+01 1.445810089841114e+01 3.826504354486714e+01 0 0 0 # H2 +4699 465 1 -0.8476 3.054891060471366e+00 7.784525368422233e+00 3.706401967023556e+01 0 0 0 # O +4700 465 2 0.4238 2.517355676340392e+00 7.327659538326566e+00 3.635527251243460e+01 0 0 0 # H1 +4701 465 3 0.4238 2.440448917772196e+00 8.258116647643231e+00 3.769502312528699e+01 0 0 0 # H2 +4702 466 1 -0.8476 1.563832056194516e+01 1.999733927204791e+01 3.314111904882418e+01 0 0 0 # O +4703 466 2 0.4238 1.471671871739861e+01 1.963171813558105e+01 3.301087139711554e+01 0 0 0 # H1 +4704 466 3 0.4238 1.613872760602938e+01 1.995567066413131e+01 3.227633598862203e+01 0 0 0 # H2 +4705 467 1 -0.8476 1.546627724022283e+01 3.204274538716294e+00 6.731687776463909e+01 0 0 0 # O +4706 467 2 0.4238 1.641126212845111e+01 3.341289663473438e+00 6.761390239518524e+01 0 0 0 # H1 +4707 467 3 0.4238 1.497859783688727e+01 4.076879492243612e+00 6.734375906671406e+01 0 0 0 # H2 +4708 468 1 -0.8476 4.759480671834862e+00 2.180628714544582e-01 3.770836977991056e+01 0 0 0 # O +4709 468 2 0.4238 4.075444138664625e+00 7.891654216539928e-01 3.725457565828547e+01 0 0 0 # H1 +4710 468 3 0.4238 5.675098682022095e+00 5.221318661318766e-01 3.744535094119907e+01 0 0 0 # H2 +4711 469 1 -0.8476 2.444750773599529e+01 9.434305758601385e+00 6.255693963744569e+01 0 0 0 # O +4712 469 2 0.4238 2.421512482540611e+01 8.916582908360757e+00 6.338031952460754e+01 0 0 0 # H1 +4713 469 3 0.4238 2.544099999469045e+01 9.453714692029198e+00 6.244473612226707e+01 0 0 0 # H2 +4714 470 1 -0.8476 5.471780604139246e+00 2.365062176282454e+00 4.297316648708026e+01 0 0 0 # O +4715 470 2 0.4238 5.098225244740231e+00 3.291670639747784e+00 4.301613601235755e+01 0 0 0 # H1 +4716 470 3 0.4238 6.217180705168922e+00 2.336745140967543e+00 4.230715593098299e+01 0 0 0 # H2 +4717 471 1 -0.8476 1.851245061837488e+01 6.476728256538083e+00 2.505891034478890e+01 0 0 0 # O +4718 471 2 0.4238 1.890713177118321e+01 7.341279386864059e+00 2.474782943130579e+01 0 0 0 # H1 +4719 471 3 0.4238 1.923820293717194e+01 5.796233637595027e+00 2.515992444722602e+01 0 0 0 # H2 +4720 472 1 -0.8476 5.425836517250082e+00 1.884852512313356e+01 6.832971129863037e+01 0 0 0 # O +4721 472 2 0.4238 5.643138692303999e+00 1.971851185522520e+01 6.877231277541958e+01 0 0 0 # H1 +4722 472 3 0.4238 4.529674156936736e+00 1.891262212125337e+01 6.789064659619532e+01 0 0 0 # H2 +4723 473 1 -0.8476 1.822200706156696e+01 8.291885270763091e+00 6.987814929361825e+01 0 0 0 # O +4724 473 2 0.4238 1.745603565994709e+01 8.934548323939396e+00 6.989443482614877e+01 0 0 0 # H1 +4725 473 3 0.4238 1.908290434583654e+01 8.798021775995794e+00 6.992986880713741e+01 0 0 0 # H2 +4726 474 1 -0.8476 2.631004321326522e+01 1.632884349973923e+01 3.399056309947267e+01 0 0 0 # O +4727 474 2 0.4238 2.678988427657679e+01 1.640333797738379e+01 3.486474633555274e+01 0 0 0 # H1 +4728 474 3 0.4238 2.692088895910344e+01 1.660916739208145e+01 3.325010432828579e+01 0 0 0 # H2 +4729 475 1 -0.8476 1.898160513182511e+01 2.172771266750813e+01 5.372714697688420e+01 0 0 0 # O +4730 475 2 0.4238 1.836316340771858e+01 2.126611608119536e+01 5.309118185198033e+01 0 0 0 # H1 +4731 475 3 0.4238 1.859066612176576e+01 2.170581760789894e+01 5.464729941468096e+01 0 0 0 # H2 +4732 476 1 -0.8476 2.423101672975456e+01 3.292394313118733e+01 6.470672729620914e+01 0 0 0 # O +4733 476 2 0.4238 2.429301353751872e+01 3.288777872281435e+01 6.370930974949484e+01 0 0 0 # H1 +4734 476 3 0.4238 2.334697206520158e+01 3.330877120811125e+01 6.497199246752393e+01 0 0 0 # H2 +4735 477 1 -0.8476 2.918453362438278e+01 2.547159187107925e+01 4.022554194435173e+01 0 0 0 # O +4736 477 2 0.4238 2.900436650657650e+01 2.452841318899095e+01 4.050473185017544e+01 0 0 0 # H1 +4737 477 3 0.4238 3.010035583731854e+01 2.573877665972935e+01 4.052533384113351e+01 0 0 0 # H2 +4738 478 1 -0.8476 6.292891312606400e+00 2.559920694432018e+01 3.446499607663554e+01 0 0 0 # O +4739 478 2 0.4238 6.734138420727163e+00 2.482178817259920e+01 3.491323069287539e+01 0 0 0 # H1 +4740 478 3 0.4238 6.984452773235566e+00 2.615326429651508e+01 3.400157788461997e+01 0 0 0 # H2 +4741 479 1 -0.8476 2.456685194280587e+01 3.497627818382900e+01 7.039896458878349e+01 0 0 0 # O +4742 479 2 0.4238 2.502050927668934e+01 3.415179311434317e+01 7.006071526160605e+01 0 0 0 # H1 +4743 479 3 0.4238 2.522845308700145e+01 3.572453809818553e+01 7.044779325630658e+01 0 0 0 # H2 +4744 480 1 -0.8476 6.903593376779796e-01 9.849351843473086e+00 6.327744759651704e+01 0 0 0 # O +4745 480 2 0.4238 1.026964850601157e+00 1.047709019386825e+01 6.257556832792382e+01 0 0 0 # H1 +4746 480 3 0.4238 1.447267690917905e+00 9.576474699180556e+00 6.387126661054206e+01 0 0 0 # H2 +4747 481 1 -0.8476 6.900247554308972e+00 1.917370646468465e+01 6.533355733141067e+01 0 0 0 # O +4748 481 2 0.4238 6.951761356102052e+00 1.842994047267039e+01 6.600000438897897e+01 0 0 0 # H1 +4749 481 3 0.4238 5.945620363933244e+00 1.944428930904535e+01 6.520919876908737e+01 0 0 0 # H2 +4750 482 1 -0.8476 3.116740803641364e+01 3.179528278551144e+01 6.579389630474192e+01 0 0 0 # O +4751 482 2 0.4238 3.089032991025295e+01 3.091606403705803e+01 6.618144669910072e+01 0 0 0 # H1 +4752 482 3 0.4238 3.037256112004368e+01 3.224556834360569e+01 6.538713532112216e+01 0 0 0 # H2 +4753 483 1 -0.8476 7.603131585565925e+00 2.261877292775401e+01 4.509395181508399e+01 0 0 0 # O +4754 483 2 0.4238 8.201376045579963e+00 2.202475998541045e+01 4.455613641016213e+01 0 0 0 # H1 +4755 483 3 0.4238 6.813085819059498e+00 2.288442947328988e+01 4.454145972843097e+01 0 0 0 # H2 +4756 484 1 -0.8476 3.502046748766967e+01 1.063346506631531e+01 4.403838754269592e+01 0 0 0 # O +4757 484 2 0.4238 3.454308422172759e+01 1.145175439082790e+01 4.435854535677382e+01 0 0 0 # H1 +4758 484 3 0.4238 3.563182509072823e+01 1.030171024688836e+01 4.475683993819302e+01 0 0 0 # H2 +4759 485 1 -0.8476 1.228343617685995e+01 2.629255037787995e+01 7.025027515128501e+01 0 0 0 # O +4760 485 2 0.4238 1.305547215711661e+01 2.566584441512746e+01 7.035607346936800e+01 0 0 0 # H1 +4761 485 3 0.4238 1.142836431128269e+01 2.579651658185670e+01 7.040125786155964e+01 0 0 0 # H2 +4762 486 1 -0.8476 6.229462811522954e+00 2.444051067071181e+00 2.523015652136285e+01 0 0 0 # O +4763 486 2 0.4238 5.783049813826094e+00 2.404277670989592e+00 2.612409535892514e+01 0 0 0 # H1 +4764 486 3 0.4238 5.536902615102466e+00 2.545506844478993e+00 2.451597144009961e+01 0 0 0 # H2 +4765 487 1 -0.8476 1.091641404122871e+01 6.953603734453325e+00 3.832401444161791e+01 0 0 0 # O +4766 487 2 0.4238 9.919737250224749e+00 7.000918650445509e+00 3.839027061862413e+01 0 0 0 # H1 +4767 487 3 0.4238 1.121160708876334e+01 7.346762684861596e+00 3.745322152142439e+01 0 0 0 # H2 +4768 488 1 -0.8476 2.919100893223715e+01 2.044568918361406e+01 4.748561847421748e+01 0 0 0 # O +4769 488 2 0.4238 3.008745776297757e+01 2.070247814939254e+01 4.712446459579805e+01 0 0 0 # H1 +4770 488 3 0.4238 2.877042605336371e+01 2.123788070428274e+01 4.792781281825107e+01 0 0 0 # H2 +4771 489 1 -0.8476 6.290871331784274e+00 7.710280638187396e+00 5.692658849270212e+01 0 0 0 # O +4772 489 2 0.4238 5.324590479285757e+00 7.602261405856638e+00 5.669286562047588e+01 0 0 0 # H1 +4773 489 3 0.4238 6.838696025179700e+00 7.705461357655766e+00 5.609001327348567e+01 0 0 0 # H2 +4774 490 1 -0.8476 1.919939016174424e+01 1.817035741759076e+01 5.071764936051726e+01 0 0 0 # O +4775 490 2 0.4238 1.999193505184160e+01 1.874765527249123e+01 5.052119831843710e+01 0 0 0 # H1 +4776 490 3 0.4238 1.950126685418582e+01 1.722826468430400e+01 5.086368006505589e+01 0 0 0 # H2 +4777 491 1 -0.8476 3.998031088857227e+00 3.413836108650677e+01 6.200196503271012e+01 0 0 0 # O +4778 491 2 0.4238 4.549285871819901e+00 3.467719687703817e+01 6.136496632075603e+01 0 0 0 # H1 +4779 491 3 0.4238 4.596580626547878e+00 3.354946894414747e+01 6.254504670021455e+01 0 0 0 # H2 +4780 492 1 -0.8476 2.408709021579161e+01 1.828108466025167e+01 4.122392741430678e+01 0 0 0 # O +4781 492 2 0.4238 2.337049237126591e+01 1.887170726869088e+01 4.085292111157315e+01 0 0 0 # H1 +4782 492 3 0.4238 2.497773973793201e+01 1.858485490148043e+01 4.088560762561808e+01 0 0 0 # H2 +4783 493 1 -0.8476 2.397243117560495e+01 2.343699854189149e+00 3.958817883409097e+01 0 0 0 # O +4784 493 2 0.4238 2.459587237361238e+01 2.261217170269945e+00 3.881067589880309e+01 0 0 0 # H1 +4785 493 3 0.4238 2.311748879576626e+01 2.765710045449570e+00 3.928655977222841e+01 0 0 0 # H2 +4786 494 1 -0.8476 2.198203856052149e+01 2.115696711693797e+01 2.895609888414286e+01 0 0 0 # O +4787 494 2 0.4238 2.139212674213766e+01 2.175850807696328e+01 2.949475058310393e+01 0 0 0 # H1 +4788 494 3 0.4238 2.141831554494017e+01 2.051129499696124e+01 2.844100946714031e+01 0 0 0 # H2 +4789 495 1 -0.8476 1.025826970795857e+01 4.084665195610266e-02 7.014969221774184e+01 0 1 0 # O +4790 495 2 0.4238 9.471313202175153e+00 3.607537428801603e+01 7.031128965268803e+01 0 0 0 # H1 +4791 495 3 0.4238 1.107500447298362e+01 3.611210324173055e+01 7.000563939778623e+01 0 0 0 # H2 +4792 496 1 -0.8476 2.046291194086345e+01 1.949011978265668e+00 7.046781558058875e+01 0 0 0 # O +4793 496 2 0.4238 1.971531260202046e+01 1.300750962098398e+00 7.032343376408606e+01 0 0 0 # H1 +4794 496 3 0.4238 2.130052538848681e+01 1.448473285661666e+00 7.068658018520907e+01 0 0 0 # H2 +4795 497 1 -0.8476 8.597235118684182e+00 2.095417337112518e+01 5.290625013351722e+01 0 0 0 # O +4796 497 2 0.4238 8.403940825295223e+00 2.047894205550586e+01 5.204788789142527e+01 0 0 0 # H1 +4797 497 3 0.4238 7.918473615154104e+00 2.167461168606191e+01 5.304853393717448e+01 0 0 0 # H2 +4798 498 1 -0.8476 3.082492533303924e+01 1.188566637700440e+01 3.052453656080949e+01 0 0 0 # O +4799 498 2 0.4238 3.159419404553962e+01 1.124826297745233e+01 3.048053922370590e+01 0 0 0 # H1 +4800 498 3 0.4238 3.116530460690977e+01 1.280611155073642e+01 3.071667151412435e+01 0 0 0 # H2 +4801 499 1 -0.8476 2.899784498455189e+01 2.705400657903234e+01 6.753055162867791e+01 0 0 0 # O +4802 499 2 0.4238 2.929315391024353e+01 2.609875691808948e+01 6.751370358647235e+01 0 0 0 # H1 +4803 499 3 0.4238 2.843548328930103e+01 2.724327260168398e+01 6.672561627181703e+01 0 0 0 # H2 +4804 500 1 -0.8476 1.037140794990447e+01 1.316338904083591e+01 5.786450783032360e+01 0 0 0 # O +4805 500 2 0.4238 9.726654463232393e+00 1.385268976231228e+01 5.753412826177266e+01 0 0 0 # H1 +4806 500 3 0.4238 1.001160958414932e+01 1.274238518281182e+01 5.869715066320489e+01 0 0 0 # H2 +4807 501 1 -0.8476 9.436616477994683e+00 1.798235976429375e+01 2.578598605919005e+01 0 0 0 # O +4808 501 2 0.4238 9.326398442621031e+00 1.891421670543478e+01 2.544031592377700e+01 0 0 0 # H1 +4809 501 3 0.4238 9.391252953775876e+00 1.798986981719894e+01 2.678492497812006e+01 0 0 0 # H2 +4810 502 1 -0.8476 1.538229911559499e+01 3.165474502770877e+01 6.314964758101939e+01 0 0 0 # O +4811 502 2 0.4238 1.566488826816106e+01 3.095657599688750e+01 6.249185080065603e+01 0 0 0 # H1 +4812 502 3 0.4238 1.580220512803906e+01 3.252959945059465e+01 6.290818970168527e+01 0 0 0 # H2 +4813 503 1 -0.8476 1.268911256861096e+01 3.578184259717523e+01 6.210789781962683e+01 0 0 0 # O +4814 503 2 0.4238 1.244742245400556e+01 8.123129501986553e-02 6.182891962131637e+01 0 1 0 # H1 +4815 503 3 0.4238 1.199782913296584e+01 3.543346706975287e+01 6.274094988488544e+01 0 0 0 # H2 +4816 504 1 -0.8476 6.704450405223300e+00 5.577181836323770e+00 4.121433282945002e+01 0 0 0 # O +4817 504 2 0.4238 6.154469549928172e+00 6.375751954313998e+00 4.096979238824382e+01 0 0 0 # H1 +4818 504 3 0.4238 6.343337142527148e+00 5.167650329303935e+00 4.205211224971900e+01 0 0 0 # H2 +4819 505 1 -0.8476 1.934403334226073e+01 7.531244873350178e+00 6.030321461164175e+01 0 0 0 # O +4820 505 2 0.4238 2.017464969693083e+01 7.945415678744501e+00 6.067541379837583e+01 0 0 0 # H1 +4821 505 3 0.4238 1.927286887016721e+01 6.585181722058164e+00 6.061927370585094e+01 0 0 0 # H2 +4822 506 1 -0.8476 4.396735392079496e+00 2.238704795406624e+01 3.861435718333689e+01 0 0 0 # O +4823 506 2 0.4238 3.518196123955894e+00 2.286218964804486e+01 3.866337087181529e+01 0 0 0 # H1 +4824 506 3 0.4238 5.107662183489528e+00 2.302956346604845e+01 3.832843739025921e+01 0 0 0 # H2 +4825 507 1 -0.8476 1.075054619060672e+01 1.268415153758803e+01 3.937346078535391e+01 0 0 0 # O +4826 507 2 0.4238 1.127240932086719e+01 1.225287232776714e+01 4.010942970536583e+01 0 0 0 # H1 +4827 507 3 0.4238 9.774383915833997e+00 1.263747223070043e+01 3.958540744956405e+01 0 0 0 # H2 +4828 508 1 -0.8476 2.992346634724001e+01 3.146277941109723e+01 3.212859225931106e+01 0 0 0 # O +4829 508 2 0.4238 2.966980961302306e+01 3.152457320801852e+01 3.309390723273025e+01 0 0 0 # H1 +4830 508 3 0.4238 3.087042991162184e+01 3.176258101101163e+01 3.201295396327929e+01 0 0 0 # H2 +4831 509 1 -0.8476 1.559803375313878e+00 1.698647228816616e+01 3.277064041881179e+01 0 0 0 # O +4832 509 2 0.4238 1.410463701676509e+00 1.791426288466206e+01 3.311254025384390e+01 0 0 0 # H1 +4833 509 3 0.4238 6.838674605097272e-01 1.658456238812185e+01 3.250381102154700e+01 0 0 0 # H2 +4834 510 1 -0.8476 2.022006630892976e+01 2.481296286712388e+01 2.498295299688217e+01 0 0 0 # O +4835 510 2 0.4238 2.101703997918912e+01 2.539874441783902e+01 2.483569105798167e+01 0 0 0 # H1 +4836 510 3 0.4238 1.938898218627410e+01 2.536857126755944e+01 2.495862977164637e+01 0 0 0 # H2 +4837 511 1 -0.8476 2.421767899169847e+01 1.158606400194475e+01 6.067037872504175e+01 0 0 0 # O +4838 511 2 0.4238 2.401715183912162e+01 1.095142510209303e+01 6.141671345725956e+01 0 0 0 # H1 +4839 511 3 0.4238 2.357899094920948e+01 1.235470983045679e+01 6.070579588670572e+01 0 0 0 # H2 +4840 512 1 -0.8476 3.087493663779376e+01 2.457071720176939e+01 3.034294229971789e+01 0 0 0 # O +4841 512 2 0.4238 3.108886374127306e+01 2.539300890044486e+01 2.981562382105733e+01 0 0 0 # H1 +4842 512 3 0.4238 3.067493444008461e+01 2.381641245883834e+01 2.971762902343487e+01 0 0 0 # H2 +4843 513 1 -0.8476 3.917489130626920e+00 3.054063208360879e+01 6.979222009408412e+01 0 0 0 # O +4844 513 2 0.4238 4.588158868358270e+00 3.125675472161376e+01 6.998551696589307e+01 0 0 0 # H1 +4845 513 3 0.4238 4.196834497633405e+00 3.003369704791060e+01 6.897675933885751e+01 0 0 0 # H2 +4846 514 1 -0.8476 1.455279774108403e+01 3.463167861677370e+01 2.505525543989189e+01 0 0 0 # O +4847 514 2 0.4238 1.514159351780417e+01 3.543972915015483e+01 2.503609583488846e+01 0 0 0 # H1 +4848 514 3 0.4238 1.511572531770962e+01 3.381141786750318e+01 2.515663624074051e+01 0 0 0 # H2 +4849 515 1 -0.8476 2.263388740763516e+01 1.158101863909673e+01 4.192610629323359e+01 0 0 0 # O +4850 515 2 0.4238 2.170846283513877e+01 1.131716243048686e+01 4.219806670499654e+01 0 0 0 # H1 +4851 515 3 0.4238 2.321546395873030e+01 1.164067485963417e+01 4.273740343479604e+01 0 0 0 # H2 +4852 516 1 -0.8476 9.688266525106792e+00 3.354140613342800e+01 5.436864588557921e+01 0 0 0 # O +4853 516 2 0.4238 9.158438263435340e+00 3.299473832950576e+01 5.501705125789761e+01 0 0 0 # H1 +4854 516 3 0.4238 1.049789695961710e+01 3.302833258903418e+01 5.408360676925383e+01 0 0 0 # H2 +4855 517 1 -0.8476 3.034585043037583e+01 1.919858987842717e+01 3.201979042897464e+01 0 0 0 # O +4856 517 2 0.4238 2.983195131002094e+01 1.834161462519002e+01 3.205844695548787e+01 0 0 0 # H1 +4857 517 3 0.4238 2.984589982307489e+01 1.990962851926418e+01 3.251422612724071e+01 0 0 0 # H2 +4858 518 1 -0.8476 2.058742477680932e+01 3.252522965074071e+01 2.932556603294782e+01 0 0 0 # O +4859 518 2 0.4238 2.018607170858040e+01 3.304858701547883e+01 2.857389723194021e+01 0 0 0 # H1 +4860 518 3 0.4238 1.985788057535948e+01 3.215239097753614e+01 2.989893309110809e+01 0 0 0 # H2 +4861 519 1 -0.8476 2.445524602569706e+01 2.112823614948977e+01 4.976427043028710e+01 0 0 0 # O +4862 519 2 0.4238 2.384856860841725e+01 2.162172036427234e+01 4.914104577098684e+01 0 0 0 # H1 +4863 519 3 0.4238 2.391417211039318e+01 2.070652015142775e+01 5.049186081505523e+01 0 0 0 # H2 +4864 520 1 -0.8476 4.165303302250976e+00 7.751380449173041e+00 2.492079732958169e+01 0 0 0 # O +4865 520 2 0.4238 3.337975696874576e+00 7.300030297613764e+00 2.458642432573668e+01 0 0 0 # H1 +4866 520 3 0.4238 4.931495430973144e+00 7.109604736870280e+00 2.488813569324495e+01 0 0 0 # H2 +4867 521 1 -0.8476 2.990615369885939e+01 3.055301513576354e+01 2.511307911697910e+01 0 0 0 # O +4868 521 2 0.4238 2.927107600400321e+01 2.979741504807166e+01 2.495264829228469e+01 0 0 0 # H1 +4869 521 3 0.4238 2.945130110087809e+01 3.141981670638478e+01 2.490873291924742e+01 0 0 0 # H2 +4870 522 1 -0.8476 2.658440698832875e+01 3.184329065785438e+01 3.542543431523600e+01 0 0 0 # O +4871 522 2 0.4238 2.672099513219565e+01 3.249202845388944e+01 3.617408387345125e+01 0 0 0 # H1 +4872 522 3 0.4238 2.632025046863259e+01 3.233952448049353e+01 3.459841162353570e+01 0 0 0 # H2 +4873 523 1 -0.8476 3.036881171348322e+01 3.280946666488610e+01 4.818150208998020e+01 0 0 0 # O +4874 523 2 0.4238 2.985744031146246e+01 3.362286798138813e+01 4.845875794469315e+01 0 0 0 # H1 +4875 523 3 0.4238 3.116946858252891e+01 3.270214665212684e+01 4.877092910959382e+01 0 0 0 # H2 +4876 524 1 -0.8476 1.975256410364335e+01 7.291479496799989e+00 5.722949065088284e+01 0 0 0 # O +4877 524 2 0.4238 2.060533968736677e+01 6.773562315213126e+00 5.729678707087589e+01 0 0 0 # H1 +4878 524 3 0.4238 1.932439464696637e+01 7.347226479154978e+00 5.813146426411421e+01 0 0 0 # H2 +4879 525 1 -0.8476 3.402379537979998e+01 1.388090144042254e+01 3.695726362976158e+01 0 0 0 # O +4880 525 2 0.4238 3.336736813836275e+01 1.420525666712329e+01 3.763835840914483e+01 0 0 0 # H1 +4881 525 3 0.4238 3.428369059857333e+01 1.463796531081658e+01 3.635784565851488e+01 0 0 0 # H2 +4882 526 1 -0.8476 3.151243315832600e+01 1.625029803652269e+01 4.165792528616723e+01 0 0 0 # O +4883 526 2 0.4238 3.198850403066797e+01 1.597434199750503e+01 4.249290911645718e+01 0 0 0 # H1 +4884 526 3 0.4238 3.053172516981684e+01 1.608583533554315e+01 4.176355229529200e+01 0 0 0 # H2 +4885 527 1 -0.8476 1.273690277255421e+01 1.053365249519510e+01 6.745791060506257e+01 0 0 0 # O +4886 527 2 0.4238 1.238797203636703e+01 1.034414182359719e+01 6.837569394360952e+01 0 0 0 # H1 +4887 527 3 0.4238 1.373416880841142e+01 1.060116591334748e+01 6.748783716762874e+01 0 0 0 # H2 +4888 528 1 -0.8476 4.137954291784230e+00 8.635704136109791e+00 3.328155128665386e+01 0 0 0 # O +4889 528 2 0.4238 4.910107267398956e+00 8.226895166470918e+00 3.279508624041735e+01 0 0 0 # H1 +4890 528 3 0.4238 3.317763058601338e+00 8.579281341612365e+00 3.271225695388398e+01 0 0 0 # H2 +4891 529 1 -0.8476 3.051368391196171e+01 2.599609391637633e+01 2.777938363016580e+01 0 0 0 # O +4892 529 2 0.4238 3.095449226360991e+01 2.589870504576882e+01 2.688708513211219e+01 0 0 0 # H1 +4893 529 3 0.4238 3.019071682786076e+01 2.693592024552594e+01 2.789079250957275e+01 0 0 0 # H2 +4894 530 1 -0.8476 1.242042695100202e+01 9.117989988476905e+00 6.095100714543198e+01 0 0 0 # O +4895 530 2 0.4238 1.276472626017039e+01 1.005562450910855e+01 6.090312488106970e+01 0 0 0 # H1 +4896 530 3 0.4238 1.166239394606833e+01 9.074096127506555e+00 6.160173943275459e+01 0 0 0 # H2 +4897 531 1 -0.8476 1.621311880137594e+01 2.229649271040966e+01 6.999743132414828e+01 0 0 0 # O +4898 531 2 0.4238 1.665884004932279e+01 2.213305762212160e+01 6.911730931161922e+01 0 0 0 # H1 +4899 531 3 0.4238 1.540716214389220e+01 2.170988283526010e+01 7.007690417782648e+01 0 0 0 # H2 +4900 532 1 -0.8476 2.418318356739105e+01 2.296368845952456e+01 5.446893403421050e+01 0 0 0 # O +4901 532 2 0.4238 2.329093858864212e+01 2.291071623216033e+01 5.491736022654020e+01 0 0 0 # H1 +4902 532 3 0.4238 2.465065511444914e+01 2.208357945872596e+01 5.455182977102437e+01 0 0 0 # H2 +4903 533 1 -0.8476 3.711739534862035e+00 3.883820474992972e+00 5.170545801038575e+01 0 0 0 # O +4904 533 2 0.4238 3.999837269722510e+00 4.795714428267035e+00 5.141315295044751e+01 0 0 0 # H1 +4905 533 3 0.4238 3.894914346561285e+00 3.226204138123641e+00 5.097471806027200e+01 0 0 0 # H2 +4906 534 1 -0.8476 2.654478142831455e+01 6.165435908700844e+00 2.467657676360587e+01 0 0 0 # O +4907 534 2 0.4238 2.694842835045569e+01 5.499757540363636e+00 2.530421892415077e+01 0 0 0 # H1 +4908 534 3 0.4238 2.634782466658688e+01 5.722185996554597e+00 2.380208791014784e+01 0 0 0 # H2 +4909 535 1 -0.8476 1.861849680718042e+01 1.137470073470369e+01 4.349529270696281e+01 0 0 0 # O +4910 535 2 0.4238 1.947309440501040e+01 1.139415659644343e+01 4.401421238339571e+01 0 0 0 # H1 +4911 535 3 0.4238 1.881824940185730e+01 1.120410628603601e+01 4.253041465870773e+01 0 0 0 # H2 +4912 536 1 -0.8476 1.205869376210623e+01 2.514821142170058e+01 3.961804506826331e+01 0 0 0 # O +4913 536 2 0.4238 1.155256455996227e+01 2.518039882233484e+01 3.875619217684067e+01 0 0 0 # H1 +4914 536 3 0.4238 1.146907877591635e+01 2.546097065513931e+01 4.036271212907555e+01 0 0 0 # H2 +4915 537 1 -0.8476 2.310496010836525e+01 3.623716200122713e+01 6.720603011154746e+01 0 0 0 # O +4916 537 2 0.4238 2.271906399852793e+01 3.637774012672840e+01 6.811779498541334e+01 0 0 0 # H1 +4917 537 3 0.4238 2.365372035497370e+01 3.540119792982593e+01 6.720161835426941e+01 0 0 0 # H2 +4918 538 1 -0.8476 9.609161353473384e+00 2.348501316498818e+01 2.739471610041902e+01 0 0 0 # O +4919 538 2 0.4238 1.028860831053314e+01 2.289887026415009e+01 2.783605674215551e+01 0 0 0 # H1 +4920 538 3 0.4238 8.740862980384014e+00 2.299401983036631e+01 2.732417029041040e+01 0 0 0 # H2 +4921 539 1 -0.8476 4.035371447313100e+00 2.018121893195745e+01 5.530309722036388e+01 0 0 0 # O +4922 539 2 0.4238 4.835646615636770e+00 1.973131219435015e+01 5.569950205408323e+01 0 0 0 # H1 +4923 539 3 0.4238 4.333780370819754e+00 2.091338374476675e+01 5.469082276489428e+01 0 0 0 # H2 +4924 540 1 -0.8476 3.568866656890695e+01 2.889742094126468e+01 6.803500932524162e+01 0 0 0 # O +4925 540 2 0.4238 3.554893528616998e+01 2.939368849271546e+01 6.717816224892888e+01 0 0 0 # H1 +4926 540 3 0.4238 3.480215148048433e+01 2.869209135729540e+01 6.844964649718592e+01 0 0 0 # H2 +4927 541 1 -0.8476 3.270364549871196e+01 9.406817159505605e+00 6.429719457648899e+01 0 0 0 # O +4928 541 2 0.4238 3.359404606264387e+01 8.968306475571355e+00 6.417517636781362e+01 0 0 0 # H1 +4929 541 3 0.4238 3.241707342098041e+01 9.319538003754580e+00 6.525126586261206e+01 0 0 0 # H2 +4930 542 1 -0.8476 9.440991395906231e+00 6.676913522786476e+00 3.423280509202109e+01 0 0 0 # O +4931 542 2 0.4238 8.697863089385978e+00 6.602494828057781e+00 3.489779786190215e+01 0 0 0 # H1 +4932 542 3 0.4238 9.538735891887718e+00 5.810121089694802e+00 3.374381624367971e+01 0 0 0 # H2 +4933 543 1 -0.8476 1.150520669827184e+01 1.002012942793518e+01 3.241777217287859e+01 0 0 0 # O +4934 543 2 0.4238 1.184701124959756e+01 9.082338316762653e+00 3.247868756267316e+01 0 0 0 # H1 +4935 543 3 0.4238 1.142567153138219e+01 1.028411737016561e+01 3.145653457261451e+01 0 0 0 # H2 +4936 544 1 -0.8476 1.727366973332131e+01 1.998472257459731e+00 4.101579191333151e+01 0 0 0 # O +4937 544 2 0.4238 1.688526144081050e+01 2.652978721443692e+00 4.036713676478740e+01 0 0 0 # H1 +4938 544 3 0.4238 1.653653144032633e+01 1.568011191702965e+00 4.153667925337017e+01 0 0 0 # H2 +4939 545 1 -0.8476 1.797421992821072e+01 1.100350543223611e+01 2.715586913924476e+01 0 0 0 # O +4940 545 2 0.4238 1.868141279704659e+01 1.093865780304177e+01 2.785990481598267e+01 0 0 0 # H1 +4941 545 3 0.4238 1.738296943157837e+01 1.178665000047485e+01 2.734848439578623e+01 0 0 0 # H2 +4942 546 1 -0.8476 2.764250759301403e+01 2.325984057462781e+01 6.164002121443605e+01 0 0 0 # O +4943 546 2 0.4238 2.858790287151858e+01 2.299429600675429e+01 6.145105811839672e+01 0 0 0 # H1 +4944 546 3 0.4238 2.702897339007882e+01 2.251277746112906e+01 6.138415857769071e+01 0 0 0 # H2 +4945 547 1 -0.8476 1.832104347512358e+01 1.222269929125294e+01 7.039350532263920e+01 0 0 0 # O +4946 547 2 0.4238 1.892808464351848e+01 1.293600447579473e+01 7.074377657630760e+01 0 0 0 # H1 +4947 547 3 0.4238 1.743158163310859e+01 1.262175472060921e+01 7.017078214559317e+01 0 0 0 # H2 +4948 548 1 -0.8476 2.063493411536887e+01 3.451595724894167e+01 3.476359568753908e+01 0 0 0 # O +4949 548 2 0.4238 2.122389946438123e+01 3.418420830314921e+01 3.402667257338632e+01 0 0 0 # H1 +4950 548 3 0.4238 2.118215784349176e+01 3.503682410165143e+01 3.541875760083964e+01 0 0 0 # H2 +4951 549 1 -0.8476 2.539564792938599e+01 2.808993886336228e+01 2.737168808967462e+01 0 0 0 # O +4952 549 2 0.4238 2.535168752697701e+01 2.852624171901255e+01 2.647296649544348e+01 0 0 0 # H1 +4953 549 3 0.4238 2.460032168354289e+01 2.749605514918020e+01 2.749314382664003e+01 0 0 0 # H2 +4954 550 1 -0.8476 1.648775531697521e+01 1.419407391141127e+01 6.991622117807786e+01 0 0 0 # O +4955 550 2 0.4238 1.706871879417090e+01 1.500649337303101e+01 6.996571140933844e+01 0 0 0 # H1 +4956 550 3 0.4238 1.604381971987382e+01 1.415580637138055e+01 6.902098377707735e+01 0 0 0 # H2 +4957 551 1 -0.8476 1.713425031500719e+01 2.674369832193795e+01 6.600930623955861e+01 0 0 0 # O +4958 551 2 0.4238 1.626164587843877e+01 2.664995533010296e+01 6.648864637705066e+01 0 0 0 # H1 +4959 551 3 0.4238 1.707146656319019e+01 2.630353504732891e+01 6.511358992996884e+01 0 0 0 # H2 +4960 552 1 -0.8476 1.813809274849755e+01 1.853824023843509e+01 2.809184689328390e+01 0 0 0 # O +4961 552 2 0.4238 1.758933379133455e+01 1.800670574919599e+01 2.873708165310068e+01 0 0 0 # H1 +4962 552 3 0.4238 1.753479402663276e+01 1.909495997893720e+01 2.752080662994745e+01 0 0 0 # H2 +4963 553 1 -0.8476 1.650423893487018e+01 2.069141317191560e+01 2.494640250108501e+01 0 0 0 # O +4964 553 2 0.4238 1.732757564923812e+01 2.124370614342735e+01 2.507710198924415e+01 0 0 0 # H1 +4965 553 3 0.4238 1.605177177579570e+01 2.055392521656057e+01 2.582751756468877e+01 0 0 0 # H2 +4966 554 1 -0.8476 2.875066027769395e+01 6.779887963893191e+00 5.578134734395434e+01 0 0 0 # O +4967 554 2 0.4238 2.817378424968139e+01 6.578814061814229e+00 5.657303955820087e+01 0 0 0 # H1 +4968 554 3 0.4238 2.946282812144630e+01 7.430678720971706e+00 5.604456128468945e+01 0 0 0 # H2 +4969 555 1 -0.8476 3.354851356261677e+00 1.516436899177032e+01 3.940816892345265e+01 0 0 0 # O +4970 555 2 0.4238 3.846726772833834e+00 1.431233071006166e+01 3.922905285295438e+01 0 0 0 # H1 +4971 555 3 0.4238 3.257665195705997e+00 1.567858562908348e+01 3.855603670082274e+01 0 0 0 # H2 +4972 556 1 -0.8476 2.667799454525585e+01 1.234554197456218e+01 7.026214075275330e+01 0 0 0 # O +4973 556 2 0.4238 2.747413435705472e+01 1.294782034969768e+01 7.032058185235137e+01 0 0 0 # H1 +4974 556 3 0.4238 2.589879764081551e+01 1.285725869518519e+01 6.990021343818304e+01 0 0 0 # H2 +4975 557 1 -0.8476 3.524268183441571e+01 3.119855625487484e+01 4.539630823250262e+01 0 0 0 # O +4976 557 2 0.4238 3.472264456311419e+01 3.205211492444999e+01 4.542780522842958e+01 0 0 0 # H1 +4977 557 3 0.4238 3.622085019613447e+01 3.140256680719791e+01 4.543579966339135e+01 0 0 0 # H2 +4978 558 1 -0.8476 1.406955676530169e+01 7.873965256779653e+00 5.451146721838305e+01 0 0 0 # O +4979 558 2 0.4238 1.424777149274908e+01 8.445277528385699e+00 5.371032114988542e+01 0 0 0 # H1 +4980 558 3 0.4238 1.437939495967184e+01 6.940509858691197e+00 5.433076156574112e+01 0 0 0 # H2 +4981 559 1 -0.8476 2.578525812533670e+01 6.660673152193076e+00 2.986980028755454e+01 0 0 0 # O +4982 559 2 0.4238 2.496699463688586e+01 6.992588487094769e+00 2.940047065721036e+01 0 0 0 # H1 +4983 559 3 0.4238 2.584451584997175e+01 7.082120433066831e+00 3.077471129758761e+01 0 0 0 # H2 +4984 560 1 -0.8476 3.157704318302828e+01 7.246604994746253e+00 4.866959624805543e+01 0 0 0 # O +4985 560 2 0.4238 3.198563930583845e+01 6.388963071147394e+00 4.835735794587254e+01 0 0 0 # H1 +4986 560 3 0.4238 3.123012297457181e+01 7.131100680307461e+00 4.960034774015458e+01 0 0 0 # H2 +4987 561 1 -0.8476 9.880051096781139e+00 3.504005364310825e+01 4.498931954208798e+01 0 0 0 # O +4988 561 2 0.4238 1.066373331478304e+01 3.560763759676760e+01 4.473696296098574e+01 0 0 0 # H1 +4989 561 3 0.4238 1.019451152738422e+01 3.425760009895280e+01 4.552678981236139e+01 0 0 0 # H2 +4990 562 1 -0.8476 2.913704668949274e+00 3.188207683479375e+01 3.767994200164978e+01 0 0 0 # O +4991 562 2 0.4238 3.187774601326454e+00 3.100562319804161e+01 3.807580551555844e+01 0 0 0 # H1 +4992 562 3 0.4238 3.310570550770282e+00 3.262803071775834e+01 3.821477235043841e+01 0 0 0 # H2 +4993 563 1 -0.8476 2.364294906506197e+01 2.855765660318720e+01 4.967200133397777e+01 0 0 0 # O +4994 563 2 0.4238 2.443610667439507e+01 2.815309454907063e+01 5.012721961565891e+01 0 0 0 # H1 +4995 563 3 0.4238 2.385573453652892e+01 2.949732734747445e+01 4.940416842432332e+01 0 0 0 # H2 +4996 564 1 -0.8476 3.460180194964856e+01 3.607824701009579e+01 7.026796868414804e+01 0 0 0 # O +4997 564 2 0.4238 3.543791098487581e+01 3.553023252750578e+01 7.024357723143082e+01 0 0 0 # H1 +4998 564 3 0.4238 3.380624907088750e+01 3.547533931450158e+01 7.020804322596011e+01 0 0 0 # H2 +4999 565 1 -0.8476 5.785054136301703e+00 5.769872366757108e+00 2.494382517026183e+01 0 0 0 # O +5000 565 2 0.4238 5.975872814417097e+00 5.507996944047922e+00 2.399777938390174e+01 0 0 0 # H1 +5001 565 3 0.4238 5.117062041097063e+00 5.137682601414287e+00 2.533640101540601e+01 0 0 0 # H2 +5002 566 1 -0.8476 1.848830270394432e+01 1.285730189377476e+01 3.881330152280270e+01 0 0 0 # O +5003 566 2 0.4238 1.909504102700303e+01 1.267965560920896e+01 3.803850888778143e+01 0 0 0 # H1 +5004 566 3 0.4238 1.759067894885109e+01 1.245522488422844e+01 3.863274989438803e+01 0 0 0 # H2 +5005 567 1 -0.8476 3.635607510264671e+01 2.037976611596782e+01 2.485589550694701e+01 0 0 0 # O +5006 567 2 0.4238 3.594305360987289e+01 1.947166015064779e+01 2.492481581384528e+01 0 0 0 # H1 +5007 567 3 0.4238 3.614394386923892e+01 2.077546533386325e+01 2.396235442015611e+01 0 0 0 # H2 +5008 568 1 -0.8476 2.375219869049322e+01 4.767519007552274e+00 3.110198567774764e+01 0 0 0 # O +5009 568 2 0.4238 2.433876344873838e+01 4.811609426079031e+00 3.029328854926568e+01 0 0 0 # H1 +5010 568 3 0.4238 2.431070838145121e+01 4.871678682998322e+00 3.192491393028990e+01 0 0 0 # H2 +5011 569 1 -0.8476 3.122728241880719e+01 2.267638917178156e+01 4.107929925786957e+01 0 0 0 # O +5012 569 2 0.4238 3.070382649047091e+01 2.182528465800635e+01 4.111940196686948e+01 0 0 0 # H1 +5013 569 3 0.4238 3.121386518664838e+01 2.311851417014829e+01 4.197614857103926e+01 0 0 0 # H2 +5014 570 1 -0.8476 1.239313279671169e+01 8.055764085615744e+00 2.473785253828500e+01 0 0 0 # O +5015 570 2 0.4238 1.154567712761204e+01 7.599777580293455e+00 2.446602832601899e+01 0 0 0 # H1 +5016 570 3 0.4238 1.317455809698826e+01 7.561426863529121e+00 2.435706596298754e+01 0 0 0 # H2 +5017 571 1 -0.8476 2.150043816467553e+01 1.669932148809288e+00 5.225751994036010e+01 0 0 0 # O +5018 571 2 0.4238 2.197834859822902e+01 2.073960208015718e+00 5.147754809489884e+01 0 0 0 # H1 +5019 571 3 0.4238 2.070463718524427e+01 2.230141874344556e+00 5.248743078700003e+01 0 0 0 # H2 +5020 572 1 -0.8476 1.467838136143555e+01 3.160067805861544e+01 4.952922411116607e+01 0 0 0 # O +5021 572 2 0.4238 1.371966612659210e+01 3.157809388710277e+01 4.981268167145137e+01 0 0 0 # H1 +5022 572 3 0.4238 1.514567507886655e+01 3.078440424159107e+01 4.986882206484181e+01 0 0 0 # H2 +5023 573 1 -0.8476 3.355000335165108e+01 3.646411780137801e+01 5.348847979545579e+01 0 0 0 # O +5024 573 2 0.4238 3.405013341931351e+01 3.576477724570743e+01 5.297780778209390e+01 0 0 0 # H1 +5025 573 3 0.4238 3.264042234693555e+01 3.612008300150177e+01 5.372149407263861e+01 0 0 0 # H2 +5026 574 1 -0.8476 8.114884188882074e+00 3.052845549079023e+01 7.015945394825957e+01 0 0 0 # O +5027 574 2 0.4238 8.766966807165939e+00 3.015906674818735e+01 6.949738641246493e+01 0 0 0 # H1 +5028 574 3 0.4238 7.590720816493858e+00 2.977936916095074e+01 7.056456582479646e+01 0 0 0 # H2 +5029 575 1 -0.8476 3.493819891760060e+01 5.559875094899382e+00 4.119683088839572e+01 0 0 0 # O +5030 575 2 0.4238 3.396136661858287e+01 5.621462440225502e+00 4.099189481697147e+01 0 0 0 # H1 +5031 575 3 0.4238 3.525670738184310e+01 6.432417973102234e+00 4.156725553222240e+01 0 0 0 # H2 +5032 576 1 -0.8476 1.928112530986837e+00 1.464771575774983e+01 5.859405244539997e+01 0 0 0 # O +5033 576 2 0.4238 2.185291828403240e+00 1.456982902768598e+01 5.763083611812548e+01 0 0 0 # H1 +5034 576 3 0.4238 1.167973769063509e+00 1.402736014245974e+01 5.878729115881337e+01 0 0 0 # H2 +5035 577 1 -0.8476 2.603686299081439e+00 1.526392853328614e+00 4.841342133113704e+01 0 0 0 # O +5036 577 2 0.4238 3.364101742290754e+00 2.068429567842160e+00 4.877113320179964e+01 0 0 0 # H1 +5037 577 3 0.4238 2.869455353656845e+00 5.630708906405885e-01 4.837639659390126e+01 0 0 0 # H2 +5038 578 1 -0.8476 3.343617975373959e+00 3.337558501875660e+01 3.521394213334031e+01 0 0 0 # O +5039 578 2 0.4238 3.054405969913551e+00 3.295629278748797e+01 3.435339367476213e+01 0 0 0 # H1 +5040 578 3 0.4238 3.199086643234211e+00 3.273041722211678e+01 3.596418370396069e+01 0 0 0 # H2 +5041 579 1 -0.8476 2.865031395323557e+01 1.402782589228376e+01 7.016619684518298e+01 0 0 0 # O +5042 579 2 0.4238 2.885871109719281e+01 1.491645754396461e+01 7.057472792602771e+01 0 0 0 # H1 +5043 579 3 0.4238 2.950127420614786e+01 1.357730838692733e+01 6.989620823386976e+01 0 0 0 # H2 +5044 580 1 -0.8476 2.433601350268182e+01 1.615146506689281e+01 2.492559640789722e+01 0 0 0 # O +5045 580 2 0.4238 2.388579038258776e+01 1.533180961539145e+01 2.457139690144042e+01 0 0 0 # H1 +5046 580 3 0.4238 2.513997717335651e+01 1.635755373598326e+01 2.436777647181149e+01 0 0 0 # H2 +5047 581 1 -0.8476 2.368478072136850e+00 1.756144173799491e+01 4.185466217775991e+01 0 0 0 # O +5048 581 2 0.4238 2.271608703549592e+00 1.848459958228883e+01 4.148265527101245e+01 0 0 0 # H1 +5049 581 3 0.4238 2.670812676954365e+00 1.761560920490228e+01 4.280632014478419e+01 0 0 0 # H2 +5050 582 1 -0.8476 9.646204160630328e+00 2.974072433377904e+01 4.811172479409255e+01 0 0 0 # O +5051 582 2 0.4238 9.796274648161395e+00 2.894183200585430e+01 4.869417060422274e+01 0 0 0 # H1 +5052 582 3 0.4238 9.925407300304636e+00 2.952774752389186e+01 4.717541303624063e+01 0 0 0 # H2 +5053 583 1 -0.8476 5.769973370685865e+00 1.492758678699734e+01 3.325692932918232e+01 0 0 0 # O +5054 583 2 0.4238 6.098333004231193e+00 1.587071829120336e+01 3.330866075353983e+01 0 0 0 # H1 +5055 583 3 0.4238 5.476408181049528e+00 1.462662419526289e+01 3.416425188321932e+01 0 0 0 # H2 +5056 584 1 -0.8476 2.252015684715157e+01 3.198922959730184e+01 5.897070848921047e+01 0 0 0 # O +5057 584 2 0.4238 2.208580422688941e+01 3.197486407525308e+01 5.807008390825650e+01 0 0 0 # H1 +5058 584 3 0.4238 2.345636865447870e+01 3.164611055943521e+01 5.889474811997788e+01 0 0 0 # H2 +5059 585 1 -0.8476 1.009257954196851e+01 3.141410066679014e+01 2.928539948285516e+01 0 0 0 # O +5060 585 2 0.4238 1.082616735995247e+01 3.091973221277615e+01 2.881909284786902e+01 0 0 0 # H1 +5061 585 3 0.4238 9.408554135585248e+00 3.076302203350184e+01 2.961433578286849e+01 0 0 0 # H2 +5062 586 1 -0.8476 1.224442962593665e+01 1.245279200920394e+01 4.152505607770024e+01 0 0 0 # O +5063 586 2 0.4238 1.235824382323302e+01 1.152798500096355e+01 4.188805956056206e+01 0 0 0 # H1 +5064 586 3 0.4238 1.296873538705102e+01 1.304253540175745e+01 4.188223543901038e+01 0 0 0 # H2 +5065 587 1 -0.8476 5.831050001637650e+00 1.326576505850862e-01 4.452595658173715e+01 0 1 0 # O +5066 587 2 0.4238 4.969669229400873e+00 3.626416621910359e+01 4.462357675150680e+01 0 0 0 # H1 +5067 587 3 0.4238 5.726379467625589e+00 8.465790586260059e-01 4.383360297128062e+01 0 1 0 # H2 +5068 588 1 -0.8476 1.586921385197559e+01 3.367765940111826e+01 5.103349359775065e+01 0 0 0 # O +5069 588 2 0.4238 1.563856711881902e+01 3.326059401080511e+01 5.191261347531142e+01 0 0 0 # H1 +5070 588 3 0.4238 1.551374742764948e+01 3.310930411727683e+01 5.029146320490392e+01 0 0 0 # H2 +5071 589 1 -0.8476 1.240886303985867e+01 7.304811612429559e+00 6.384793377509530e+01 0 0 0 # O +5072 589 2 0.4238 1.308784883159045e+01 6.623840330116498e+00 6.357361712294689e+01 0 0 0 # H1 +5073 589 3 0.4238 1.155879123526586e+01 7.149379371462150e+00 6.334473206538890e+01 0 0 0 # H2 +5074 590 1 -0.8476 3.315100734793064e+01 1.693515768216897e+01 3.046815466429749e+01 0 0 0 # O +5075 590 2 0.4238 3.261074353882874e+01 1.762809316468874e+01 2.999071498398137e+01 0 0 0 # H1 +5076 590 3 0.4238 3.333547947863042e+01 1.724144197550353e+01 3.140204607975273e+01 0 0 0 # H2 +5077 591 1 -0.8476 2.107421958479714e+00 2.110334183420041e+01 3.044784865546476e+01 0 0 0 # O +5078 591 2 0.4238 2.170481162399366e+00 2.176695785577120e+01 2.970244236138785e+01 0 0 0 # H1 +5079 591 3 0.4238 1.163465290115279e+00 2.078385169222306e+01 3.053070445190711e+01 0 0 0 # H2 +5080 592 1 -0.8476 2.457468870704966e+01 3.063702880682553e+01 6.784276267233670e+01 0 0 0 # O +5081 592 2 0.4238 2.454669566304979e+01 3.160087460400072e+01 6.757778930686457e+01 0 0 0 # H1 +5082 592 3 0.4238 2.417551484037869e+01 3.007951942317840e+01 6.711486383003697e+01 0 0 0 # H2 +5083 593 1 -0.8476 2.158307966099952e+01 3.464624095894473e+01 3.081120392407065e+01 0 0 0 # O +5084 593 2 0.4238 2.130668590020955e+01 3.385291461585975e+01 3.026877141280458e+01 0 0 0 # H1 +5085 593 3 0.4238 2.201322614184046e+01 3.433668422334942e+01 3.165922624495670e+01 0 0 0 # H2 +5086 594 1 -0.8476 3.225803399739618e+01 1.228101057180071e+01 6.026537471349934e+01 0 0 0 # O +5087 594 2 0.4238 3.237989291977999e+01 1.320396604530386e+01 5.990027635217400e+01 0 0 0 # H1 +5088 594 3 0.4238 3.269997647701152e+01 1.162115183100797e+01 5.965770169182669e+01 0 0 0 # H2 +5089 595 1 -0.8476 2.528411200424279e+01 2.585642627665568e+01 6.220070151330469e+01 0 0 0 # O +5090 595 2 0.4238 2.530738430888093e+01 2.569824716962928e+01 6.121356880711777e+01 0 0 0 # H1 +5091 595 3 0.4238 2.611247051168294e+01 2.634198399222072e+01 6.248007419428654e+01 0 0 0 # H2 +5092 596 1 -0.8476 3.121190708735047e+00 5.051929773371739e+00 4.737031157176270e+01 0 0 0 # O +5093 596 2 0.4238 3.677836590123867e+00 4.324602504591271e+00 4.696889704146722e+01 0 0 0 # H1 +5094 596 3 0.4238 2.222685771967976e+00 4.687495341422659e+00 4.761499430336087e+01 0 0 0 # H2 +5095 597 1 -0.8476 1.769309611012334e+01 8.191413325413620e+00 6.668588574781491e+01 0 0 0 # O +5096 597 2 0.4238 1.754695785598340e+01 8.763472919813022e+00 6.749296979694837e+01 0 0 0 # H1 +5097 597 3 0.4238 1.822806563708978e+01 8.698663903160970e+00 6.601023962314514e+01 0 0 0 # H2 +5098 598 1 -0.8476 1.480074818419152e+01 2.647237976008962e+01 6.733674385384236e+01 0 0 0 # O +5099 598 2 0.4238 1.396339001445747e+01 2.685755110778401e+01 6.772464532589517e+01 0 0 0 # H1 +5100 598 3 0.4238 1.475567813915023e+01 2.547400574913850e+01 6.737154682055842e+01 0 0 0 # H2 +5101 599 1 -0.8476 1.591274891895118e+01 1.527528062523875e+01 4.869201424067410e+01 0 0 0 # O +5102 599 2 0.4238 1.496034202187211e+01 1.554557385468935e+01 4.883292511922133e+01 0 0 0 # H1 +5103 599 3 0.4238 1.594282979654687e+01 1.439476302264036e+01 4.821896340389773e+01 0 0 0 # H2 +5104 600 1 -0.8476 3.010541855125110e+00 1.950604663223876e+01 6.179851489488490e+01 0 0 0 # O +5105 600 2 0.4238 2.629622024989148e+00 1.858145433875240e+01 6.179378264680668e+01 0 0 0 # H1 +5106 600 3 0.4238 2.648363344780786e+00 2.001972907230932e+01 6.102072938850299e+01 0 0 0 # H2 +5107 601 1 -0.8476 3.429176927923851e+01 2.627410740938755e+00 6.444771049298093e+01 0 0 0 # O +5108 601 2 0.4238 3.367988388487566e+01 3.349780072983900e+00 6.412557385414334e+01 0 0 0 # H1 +5109 601 3 0.4238 3.474985519199236e+01 2.205196701661519e+00 6.366547919598155e+01 0 0 0 # H2 +5110 602 1 -0.8476 3.211406325336775e+01 2.952505628186496e+01 4.186341608248415e+01 0 0 0 # O +5111 602 2 0.4238 3.177565360757642e+01 2.955711229784006e+01 4.280386519448732e+01 0 0 0 # H1 +5112 602 3 0.4238 3.311310227472981e+01 2.956866033413510e+01 4.186701168832050e+01 0 0 0 # H2 +5113 603 1 -0.8476 5.782772130918136e+00 1.635915948224563e+01 6.471326308598155e+01 0 0 0 # O +5114 603 2 0.4238 6.042574079031946e+00 1.601525435864738e+01 6.381091867361155e+01 0 0 0 # H1 +5115 603 3 0.4238 6.602239754852681e+00 1.647429845487311e+01 6.527469790404832e+01 0 0 0 # H2 +5116 604 1 -0.8476 2.744168017405926e+01 3.048781126774475e+01 2.790373657104104e+01 0 0 0 # O +5117 604 2 0.4238 2.829373439243597e+01 3.094442650401785e+01 2.815966497681855e+01 0 0 0 # H1 +5118 604 3 0.4238 2.670696670124169e+01 3.078784446001253e+01 2.851215206042141e+01 0 0 0 # H2 +5119 605 1 -0.8476 1.028399481515195e+01 3.010873795927852e+01 2.478453434712592e+01 0 0 0 # O +5120 605 2 0.4238 1.040210740915801e+01 3.055160037168639e+01 2.389576243305119e+01 0 0 0 # H1 +5121 605 3 0.4238 1.010280069975960e+01 3.080277042894339e+01 2.548129889825038e+01 0 0 0 # H2 +5122 606 1 -0.8476 2.365559573055666e+01 4.317892292955261e+00 5.924962788334674e+01 0 0 0 # O +5123 606 2 0.4238 2.292540640351055e+01 4.643957698748405e+00 5.864921293507717e+01 0 0 0 # H1 +5124 606 3 0.4238 2.327000177703851e+01 4.067338575515950e+00 6.013762188482706e+01 0 0 0 # H2 +5125 607 1 -0.8476 1.073144506896099e+01 1.025676175292484e+01 2.495504950904968e+01 0 0 0 # O +5126 607 2 0.4238 1.129900529867722e+01 9.442755377392311e+00 2.507858994107848e+01 0 0 0 # H1 +5127 607 3 0.4238 1.081469417638346e+01 1.058127181044635e+01 2.401284144592672e+01 0 0 0 # H2 +5128 608 1 -0.8476 8.714114447850177e+00 4.110204165809810e+00 6.224606605952073e+01 0 0 0 # O +5129 608 2 0.4238 8.903171239303818e+00 4.105601188360657e+00 6.322801797677494e+01 0 0 0 # H1 +5130 608 3 0.4238 7.740295856133613e+00 4.279986102478057e+00 6.209492154161387e+01 0 0 0 # H2 +5131 609 1 -0.8476 2.659253176625106e+01 3.658567483272464e+01 4.019040501529755e+01 0 0 0 # O +5132 609 2 0.4238 2.587695853701971e+01 1.955334044770581e-01 4.084646859936039e+01 0 1 0 # H1 +5133 609 3 0.4238 2.709004613799495e+01 3.578269383159115e+01 4.051857294172275e+01 0 0 0 # H2 +5134 610 1 -0.8476 8.406214017393989e+00 2.575396497382761e+01 5.216820138162876e+01 0 0 0 # O +5135 610 2 0.4238 9.145200206829633e+00 2.566143050789073e+01 5.150087093929838e+01 0 0 0 # H1 +5136 610 3 0.4238 8.770768998873692e+00 2.613281216928315e+01 5.301882915029407e+01 0 0 0 # H2 +5137 611 1 -0.8476 6.167281473872806e+00 3.642224877376317e+01 7.017492874832153e+01 0 0 0 # O +5138 611 2 0.4238 5.692061426215578e+00 3.555907409499260e+01 7.034548250228821e+01 0 0 0 # H1 +5139 611 3 0.4238 5.584020501865912e+00 5.548046935500183e-01 7.045478414312919e+01 0 1 0 # H2 +5140 612 1 -0.8476 3.431126220380049e+01 3.432452581243117e+01 3.747348769417636e+01 0 0 0 # O +5141 612 2 0.4238 3.432969370052763e+01 3.377145467559227e+01 3.830641374571260e+01 0 0 0 # H1 +5142 612 3 0.4238 3.420996949431261e+01 3.372647839031640e+01 3.667845796171884e+01 0 0 0 # H2 +5143 613 1 -0.8476 6.741206935667615e+00 7.432288212011612e+00 2.707589583359418e+01 0 0 0 # O +5144 613 2 0.4238 6.265081716258774e+00 6.936768746413564e+00 2.634942603410168e+01 0 0 0 # H1 +5145 613 3 0.4238 7.565686606177085e+00 7.858486114506856e+00 2.670363013053250e+01 0 0 0 # H2 +5146 614 1 -0.8476 1.996634884691627e+01 9.545907989915845e+00 5.518572752316037e+01 0 0 0 # O +5147 614 2 0.4238 1.975750126510387e+01 8.812933494330789e+00 5.583312561095298e+01 0 0 0 # H1 +5148 614 3 0.4238 1.998912540749262e+01 1.042104675514065e+01 5.566905616376699e+01 0 0 0 # H2 +5149 615 1 -0.8476 2.186213881376585e+01 4.063843274068141e+00 3.940011347727973e+01 0 0 0 # O +5150 615 2 0.4238 2.160163058534020e+01 4.080373737373666e+00 3.843478688469556e+01 0 0 0 # H1 +5151 615 3 0.4238 2.113613652222216e+01 4.478900807936027e+00 3.994842100087443e+01 0 0 0 # H2 +5152 616 1 -0.8476 2.292346023135235e+01 8.802103124879682e+00 3.764350970105238e+01 0 0 0 # O +5153 616 2 0.4238 2.224828599774263e+01 9.444155785222284e+00 3.728032746054542e+01 0 0 0 # H1 +5154 616 3 0.4238 2.320198787042129e+01 8.167895849340749e+00 3.692226308010159e+01 0 0 0 # H2 +5155 617 1 -0.8476 1.228600269907639e+01 3.542405440284323e+01 3.737982211293183e+01 0 0 0 # O +5156 617 2 0.4238 1.286015452359974e+01 3.474204143319378e+01 3.783281350337764e+01 0 0 0 # H1 +5157 617 3 0.4238 1.167089635980873e+01 3.496783145120671e+01 3.673678399918906e+01 0 0 0 # H2 +5158 618 1 -0.8476 1.446348279425256e+01 2.596869924572755e+01 6.276449315205284e+01 0 0 0 # O +5159 618 2 0.4238 1.352197300946232e+01 2.630395011149653e+01 6.273044312672979e+01 0 0 0 # H1 +5160 618 3 0.4238 1.455155759574027e+01 2.516243793084867e+01 6.217953269157612e+01 0 0 0 # H2 +5161 619 1 -0.8476 1.272062461063909e+01 3.622767239575031e+00 5.238125144794256e+01 0 0 0 # O +5162 619 2 0.4238 1.355733261095548e+01 3.468543737653039e+00 5.185577255668203e+01 0 0 0 # H1 +5163 619 3 0.4238 1.213899067529056e+01 4.276728726958087e+00 5.189748542071753e+01 0 0 0 # H2 +5164 620 1 -0.8476 3.445727819606620e+01 1.885545717788005e+01 2.768438977355550e+01 0 0 0 # O +5165 620 2 0.4238 3.390750814975103e+01 1.929836081741444e+01 2.839261465019737e+01 0 0 0 # H1 +5166 620 3 0.4238 3.540628882984505e+01 1.878837652248752e+01 2.799240310821668e+01 0 0 0 # H2 +5167 621 1 -0.8476 2.899686916036030e+01 7.471546274813005e+00 6.686908210386274e+01 0 0 0 # O +5168 621 2 0.4238 2.957236963711918e+01 8.181072836780945e+00 6.727573240735886e+01 0 0 0 # H1 +5169 621 3 0.4238 2.920112934890090e+01 6.590998834124006e+00 6.729675860311306e+01 0 0 0 # H2 +5170 622 1 -0.8476 3.390034733975207e+01 1.627011334664112e+01 5.005381781633151e+01 0 0 0 # O +5171 622 2 0.4238 3.400766704465506e+01 1.677439435397676e+01 5.091065872995367e+01 0 0 0 # H1 +5172 622 3 0.4238 3.320512502845009e+01 1.556068146153881e+01 5.016942724560799e+01 0 0 0 # H2 +5173 623 1 -0.8476 4.367607800488901e+00 2.776269607892066e+01 3.147605354524395e+01 0 0 0 # O +5174 623 2 0.4238 4.299087070227374e+00 2.839352032636181e+01 3.070316358278882e+01 0 0 0 # H1 +5175 623 3 0.4238 3.635975863003839e+00 2.708349432866301e+01 3.141780489046532e+01 0 0 0 # H2 +5176 624 1 -0.8476 1.183936296669358e+01 5.060739263135947e+00 4.178615323635710e+01 0 0 0 # O +5177 624 2 0.4238 1.193405638655601e+01 4.691015691243849e+00 4.086185304275389e+01 0 0 0 # H1 +5178 624 3 0.4238 1.093200980145049e+01 5.467824420070449e+00 4.189096315665176e+01 0 0 0 # H2 +5179 625 1 -0.8476 5.035272185193303e+00 2.533325726261980e+01 4.009886662452011e+01 0 0 0 # O +5180 625 2 0.4238 5.044894185590166e+00 2.499046126002030e+01 3.915950963689778e+01 0 0 0 # H1 +5181 625 3 0.4238 5.971151075389058e+00 2.537237532717035e+01 4.044900046890968e+01 0 0 0 # H2 +5182 626 1 -0.8476 2.419258511663265e+01 2.619186780784142e+01 7.026542562374260e+01 0 0 0 # O +5183 626 2 0.4238 2.328284984626055e+01 2.578509288268753e+01 7.018230459735069e+01 0 0 0 # H1 +5184 626 3 0.4238 2.488593245419213e+01 2.547446679029420e+01 7.019761372213041e+01 0 0 0 # H2 +5185 627 1 -0.8476 3.040516348395391e+01 2.489115074826605e+01 4.979489791963364e+01 0 0 0 # O +5186 627 2 0.4238 3.137935889601320e+01 2.474537100422730e+01 4.996719040425820e+01 0 0 0 # H1 +5187 627 3 0.4238 2.994112979629378e+01 2.509527553364247e+01 5.065687178325267e+01 0 0 0 # H2 +5188 628 1 -0.8476 1.553678060948599e+01 2.083642780653540e+00 3.519886118126126e+01 0 0 0 # O +5189 628 2 0.4238 1.592917256401268e+01 2.285780778521939e+00 3.430155298070443e+01 0 0 0 # H1 +5190 628 3 0.4238 1.623848649943704e+01 2.195819348590639e+00 3.590243667944921e+01 0 0 0 # H2 +5191 629 1 -0.8476 2.336595906260102e+01 1.973861238724079e+01 5.162799884418676e+01 0 0 0 # O +5192 629 2 0.4238 2.408458922291027e+01 1.907999251402375e+01 5.185112161884970e+01 0 0 0 # H1 +5193 629 3 0.4238 2.311253670675261e+01 2.024697718880454e+01 5.245100282466306e+01 0 0 0 # H2 +5194 630 1 -0.8476 1.101040419000874e+01 1.056871675716769e+01 6.417479646572369e+01 0 0 0 # O +5195 630 2 0.4238 1.008004265007902e+01 1.048913612683586e+01 6.381690327128580e+01 0 0 0 # H1 +5196 630 3 0.4238 1.122155420574500e+01 1.153156798566951e+01 6.434310092844460e+01 0 0 0 # H2 +5197 631 1 -0.8476 1.374798303240843e+01 1.132765540913802e+01 3.579896305074869e+01 0 0 0 # O +5198 631 2 0.4238 1.334704702926231e+01 1.119063532498470e+01 3.670476046229864e+01 0 0 0 # H1 +5199 631 3 0.4238 1.422215654552331e+01 1.049433836726414e+01 3.551482326193055e+01 0 0 0 # H2 +5200 632 1 -0.8476 1.280522252008537e-02 4.969089620332325e+00 6.776750687291062e+01 1 0 0 # O +5201 632 2 0.4238 3.613304959095677e+01 4.124305195846731e+00 6.760475312627835e+01 0 0 0 # H1 +5202 632 3 0.4238 7.602708758792431e-02 5.489541596674125e+00 6.691596364502958e+01 1 0 0 # H2 +5203 633 1 -0.8476 1.881835903637594e+01 8.620177065663504e-01 3.242968231948184e+01 0 1 0 # O +5204 633 2 0.4238 1.925772889754656e+01 7.211521810129288e-01 3.154249336541173e+01 0 1 0 # H1 +5205 633 3 0.4238 1.850103851307025e+01 3.661385401030348e+01 3.278765128054584e+01 0 0 0 # H2 +5206 634 1 -0.8476 1.243913785855056e+01 4.610276626074307e+00 3.883914314590947e+01 0 0 0 # O +5207 634 2 0.4238 1.205513846122567e+01 5.498646819732778e+00 3.858747655975851e+01 0 0 0 # H1 +5208 634 3 0.4238 1.299808730064115e+01 4.263341739804529e+00 3.808601306938437e+01 0 0 0 # H2 +5209 635 1 -0.8476 2.054980602187616e+01 6.245140752924160e+00 7.028656532099298e+01 0 0 0 # O +5210 635 2 0.4238 2.107673912847055e+01 7.060475361161600e+00 7.004663994541957e+01 0 0 0 # H1 +5211 635 3 0.4238 2.117053763797967e+01 5.529239550726150e+00 7.060620720579472e+01 0 0 0 # H2 +5212 636 1 -0.8476 1.298935899835933e+01 4.624727922952263e+00 6.127924319514652e+01 0 0 0 # O +5213 636 2 0.4238 1.350473746505440e+01 4.457797205563983e+00 6.043870028107009e+01 0 0 0 # H1 +5214 636 3 0.4238 1.352305175445744e+01 4.312250909457250e+00 6.206506974983265e+01 0 0 0 # H2 +5215 637 1 -0.8476 8.015380588846616e+00 3.368671256841322e+01 6.124203472868646e+01 0 0 0 # O +5216 637 2 0.4238 8.465899474014101e+00 3.453407042342792e+01 6.152312297780183e+01 0 0 0 # H1 +5217 637 3 0.4238 7.615560018789098e+00 3.380734974859317e+01 6.033341853631852e+01 0 0 0 # H2 +5218 638 1 -0.8476 3.487344436625829e+01 1.362965471324666e+01 6.165214622415820e+01 0 0 0 # O +5219 638 2 0.4238 3.486892883063049e+01 1.280110177242208e+01 6.221203269021409e+01 0 0 0 # H1 +5220 638 3 0.4238 3.406973871247581e+01 1.418341966676188e+01 6.186984972678425e+01 0 0 0 # H2 +5221 639 1 -0.8476 3.249789763930533e+01 2.667559216107041e+01 3.273976166136046e+01 0 0 0 # O +5222 639 2 0.4238 3.166749264446013e+01 2.723195140498489e+01 3.276951305060959e+01 0 0 0 # H1 +5223 639 3 0.4238 3.283947430574731e+01 2.663655174131828e+01 3.180072256111148e+01 0 0 0 # H2 +5224 640 1 -0.8476 1.499916062197179e+00 1.134691190942144e+01 3.337415650984327e+01 0 0 0 # O +5225 640 2 0.4238 1.681643872917425e+00 1.107538791621986e+01 3.431927180944175e+01 0 0 0 # H1 +5226 640 3 0.4238 6.565035344501984e-01 1.091199929998149e+01 3.305872104372037e+01 0 0 0 # H2 +5227 641 1 -0.8476 1.832403395638725e+01 2.284060099968427e+01 6.340804974078355e+01 0 0 0 # O +5228 641 2 0.4238 1.862635228684456e+01 2.294584356617935e+01 6.435542546569154e+01 0 0 0 # H1 +5229 641 3 0.4238 1.866025006430387e+01 2.197140126510752e+01 6.304549811268093e+01 0 0 0 # H2 +5230 642 1 -0.8476 8.309653690521172e+00 3.983197800648728e+00 2.493806049505422e+01 0 0 0 # O +5231 642 2 0.4238 7.434951736708417e+00 3.505548141286405e+00 2.502016113967941e+01 0 0 0 # H1 +5232 642 3 0.4238 9.048963863431020e+00 3.314110921092774e+00 2.486232124628531e+01 0 0 0 # H2 +5233 643 1 -0.8476 6.375598724648786e+00 2.591993414226278e+01 2.788366346248947e+01 0 0 0 # O +5234 643 2 0.4238 7.268020554607930e+00 2.549255163489541e+01 2.802830334072437e+01 0 0 0 # H1 +5235 643 3 0.4238 6.302779986887012e+00 2.622657316800242e+01 2.693463071064223e+01 0 0 0 # H2 +5236 644 1 -0.8476 1.019246455199126e+01 2.297985702081695e+01 3.453952483854878e+01 0 0 0 # O +5237 644 2 0.4238 1.009357434472524e+01 2.294942578975695e+01 3.354489532075897e+01 0 0 0 # H1 +5238 644 3 0.4238 1.021859038041139e+01 2.393236976267116e+01 3.484288951310449e+01 0 0 0 # H2 +5239 645 1 -0.8476 2.021824090029459e+00 1.409338595274372e+01 2.489259129738926e+01 0 0 0 # O +5240 645 2 0.4238 2.534698239911704e+00 1.432830332516509e+01 2.406689936997278e+01 0 0 0 # H1 +5241 645 3 0.4238 1.449909177977073e+00 1.486836430887744e+01 2.516150597118089e+01 0 0 0 # H2 +5242 646 1 -0.8476 1.642625414191565e+00 1.911291807170177e+01 3.733835771568404e+01 0 0 0 # O +5243 646 2 0.4238 2.059664086403771e+00 1.970917429324052e+01 3.665239089060255e+01 0 0 0 # H1 +5244 646 3 0.4238 2.119207979121291e+00 1.823386802324469e+01 3.734990269765728e+01 0 0 0 # H2 +5245 647 1 -0.8476 7.972758424513835e+00 2.298756785447780e+01 6.364740123022418e+01 0 0 0 # O +5246 647 2 0.4238 7.513549554790838e+00 2.320634475317655e+01 6.450836411290292e+01 0 0 0 # H1 +5247 647 3 0.4238 8.397073154888249e+00 2.208466059011887e+01 6.371602108564373e+01 0 0 0 # H2 +5248 648 1 -0.8476 1.603064281553921e+01 2.081437401081573e+00 7.032611817097066e+01 0 0 0 # O +5249 648 2 0.4238 1.527534736207719e+01 2.735829298988515e+00 7.029015670700656e+01 0 0 0 # H1 +5250 648 3 0.4238 1.566495214775564e+01 1.150816453808057e+00 7.034054696419128e+01 0 0 0 # H2 +5251 649 1 -0.8476 9.702733828014033e+00 9.870532108490310e-02 5.523099656021505e+01 0 1 0 # O +5252 649 2 0.4238 9.963504104406203e+00 9.026901397401550e-01 5.469658054697992e+01 0 1 0 # H1 +5253 649 3 0.4238 9.961955287950845e+00 3.590015690559184e+01 5.473469360811418e+01 0 0 0 # H2 +5254 650 1 -0.8476 2.274703087127731e+01 2.038050557212321e+01 7.030650870304672e+01 0 0 0 # O +5255 650 2 0.4238 2.190455761470718e+01 2.051808523546493e+01 6.978564033641443e+01 0 0 0 # H1 +5256 650 3 0.4238 2.332578925820617e+01 2.119187826971909e+01 7.022461681521196e+01 0 0 0 # H2 +5257 651 1 -0.8476 3.344615081939241e+01 2.052945493777017e+01 4.502921854635322e+01 0 0 0 # O +5258 651 2 0.4238 3.408298745865013e+01 2.098443326480686e+01 4.565165491376624e+01 0 0 0 # H1 +5259 651 3 0.4238 3.251350131579524e+01 2.062722878453937e+01 4.537649133860945e+01 0 0 0 # H2 +5260 652 1 -0.8476 4.903012903196888e+00 2.421590197001085e+01 5.794097673194558e+01 0 0 0 # O +5261 652 2 0.4238 5.516489404168101e+00 2.445138349830700e+01 5.869475935820089e+01 0 0 0 # H1 +5262 652 3 0.4238 4.581326591477819e+00 2.327586250904934e+01 5.805427695875061e+01 0 0 0 # H2 +5263 653 1 -0.8476 3.601165122564271e+01 2.627924795216567e+01 3.349513754857087e+01 0 0 0 # O +5264 653 2 0.4238 3.522420390109771e+01 2.594837034246438e+01 3.401517595182710e+01 0 0 0 # H1 +5265 653 3 0.4238 3.594920696295419e+01 2.595283633101337e+01 3.255197828859949e+01 0 0 0 # H2 +5266 654 1 -0.8476 2.867781716931115e+01 4.190318450923056e+00 2.507521593054759e+01 0 0 0 # O +5267 654 2 0.4238 2.917934945911556e+01 5.019714166401736e+00 2.482912379767754e+01 0 0 0 # H1 +5268 654 3 0.4238 2.926613977042032e+01 3.392898554129779e+00 2.494108446917244e+01 0 0 0 # H2 +5269 655 1 -0.8476 1.427737085227948e+01 1.051814898069782e+01 4.999030224883360e+01 0 0 0 # O +5270 655 2 0.4238 1.437292264475499e+01 9.854296615195320e+00 4.924857243691880e+01 0 0 0 # H1 +5271 655 3 0.4238 1.355990212340818e+01 1.117525513912604e+01 4.975912409576784e+01 0 0 0 # H2 +5272 656 1 -0.8476 3.421660820526942e+01 2.807589822245992e+01 7.003158722738011e+01 0 0 0 # O +5273 656 2 0.4238 3.357378599391735e+01 2.730988803015662e+01 7.003049227794899e+01 0 0 0 # H1 +5274 656 3 0.4238 3.515306279896129e+01 2.772515352858988e+01 7.003650270978997e+01 0 0 0 # H2 +5275 657 1 -0.8476 3.194788173531357e+01 1.887450754943627e+01 6.150775078569539e+01 0 0 0 # O +5276 657 2 0.4238 3.225626990415116e+01 1.870062400430730e+01 6.057252114928620e+01 0 0 0 # H1 +5277 657 3 0.4238 3.269983041755167e+01 1.926386073898659e+01 6.203970049690851e+01 0 0 0 # H2 +5278 658 1 -0.8476 3.096559197677188e+01 1.127186229053304e+01 4.660527559482291e+01 0 0 0 # O +5279 658 2 0.4238 3.127521623052407e+01 1.097589787935956e+01 4.570165448078347e+01 0 0 0 # H1 +5280 658 3 0.4238 3.059857300583943e+01 1.220007496423344e+01 4.654435323940831e+01 0 0 0 # H2 +5281 659 1 -0.8476 3.400084513507231e+01 1.109239744487268e+01 6.673489496741881e+01 0 0 0 # O +5282 659 2 0.4238 3.366848895696528e+01 1.014925443723720e+01 6.673117090871645e+01 0 0 0 # H1 +5283 659 3 0.4238 3.497577026709030e+01 1.110136191415621e+01 6.695723221682218e+01 0 0 0 # H2 +5284 660 1 -0.8476 3.199411205105837e+01 8.978012184729540e+00 6.682403667079559e+01 0 0 0 # O +5285 660 2 0.4238 3.150334509964603e+01 9.451498283102692e+00 6.755544075660458e+01 0 0 0 # H1 +5286 660 3 0.4238 3.208346701064008e+01 8.009265452508789e+00 6.705542093982585e+01 0 0 0 # H2 +5287 661 1 -0.8476 2.877215501457138e+01 1.277737857705267e+01 2.905113052777464e+01 0 0 0 # O +5288 661 2 0.4238 2.934284474876723e+01 1.227105069615323e+01 2.969761216544172e+01 0 0 0 # H1 +5289 661 3 0.4238 2.813161649025636e+01 1.214939115753763e+01 2.860916287912733e+01 0 0 0 # H2 +5290 662 1 -0.8476 2.254780608806580e+01 1.400913498461846e+01 4.090168819980351e+01 0 0 0 # O +5291 662 2 0.4238 2.256343195085880e+01 1.301356949286204e+01 4.099441571771688e+01 0 0 0 # H1 +5292 662 3 0.4238 2.162338065089191e+01 1.430726680773517e+01 4.066388947465842e+01 0 0 0 # H2 +5293 663 1 -0.8476 8.330352379263111e+00 8.180638548952164e+00 5.517181038860674e+01 0 0 0 # O +5294 663 2 0.4238 8.123228515769286e+00 9.158293854873765e+00 5.520762976820465e+01 0 0 0 # H1 +5295 663 3 0.4238 9.321331201622876e+00 8.050887647397165e+00 5.513836049491226e+01 0 0 0 # H2 +5296 664 1 -0.8476 9.668271833338848e+00 3.799854332862594e+00 3.939067637635135e+01 0 0 0 # O +5297 664 2 0.4238 1.062808946909518e+01 3.647152277458036e+00 3.915525036264215e+01 0 0 0 # H1 +5298 664 3 0.4238 9.608201895361374e+00 4.483182253626271e+00 4.011830799452161e+01 0 0 0 # H2 +5299 665 1 -0.8476 3.632574403682407e+01 1.039296634110112e+01 7.014240964123648e+01 0 0 0 # O +5300 665 2 0.4238 3.627553444349668e+01 1.039193368689617e+01 6.914367486477924e+01 0 0 0 # H1 +5301 665 3 0.4238 3.591037865379332e+01 1.123101822749581e+01 7.049615228396321e+01 0 0 0 # H2 +5302 666 1 -0.8476 2.205562651610429e+01 3.254455219671754e+01 4.772303924858416e+01 0 0 0 # O +5303 666 2 0.4238 2.289503933338405e+01 3.300579182894494e+01 4.743557227884173e+01 0 0 0 # H1 +5304 666 3 0.4238 2.175127241783110e+01 3.192491582283807e+01 4.699956673363936e+01 0 0 0 # H2 +5305 667 1 -0.8476 3.518203642555091e+01 1.142202658986581e+01 6.315638446900703e+01 0 0 0 # O +5306 667 2 0.4238 3.603919922375166e+01 1.094010722786212e+01 6.333809543861749e+01 0 0 0 # H1 +5307 667 3 0.4238 3.462392328797823e+01 1.143379790697891e+01 6.398606173820694e+01 0 0 0 # H2 +5308 668 1 -0.8476 3.498190483057591e+01 2.244003884679026e+01 2.830233840971115e+01 0 0 0 # O +5309 668 2 0.4238 3.403774053047813e+01 2.211316237850058e+01 2.834355457680007e+01 0 0 0 # H1 +5310 668 3 0.4238 3.516292212036347e+01 2.303553803175432e+01 2.908503035556670e+01 0 0 0 # H2 +5311 669 1 -0.8476 2.368818147750374e+01 1.303009002016075e+01 3.092033138808623e+01 0 0 0 # O +5312 669 2 0.4238 2.437421864860250e+01 1.370177914560820e+01 3.064072464511635e+01 0 0 0 # H1 +5313 669 3 0.4238 2.362866362140008e+01 1.301011126725442e+01 3.191835527792714e+01 0 0 0 # H2 +5314 670 1 -0.8476 1.801477654363464e-01 2.842767567489966e+01 2.502857781121491e+01 1 0 0 # O +5315 670 2 0.4238 8.601034855224158e-01 2.907884640477398e+01 2.536566845921553e+01 1 0 0 # H1 +5316 670 3 0.4238 3.601684660439449e+01 2.892557126013191e+01 2.467818143007707e+01 0 0 0 # H2 +5317 671 1 -0.8476 9.379062296559352e+00 6.000066155072830e+00 4.146565069373741e+01 0 0 0 # O +5318 671 2 0.4238 9.642073336927801e+00 6.919574547693479e+00 4.175775122031574e+01 0 0 0 # H1 +5319 671 3 0.4238 8.386751882320866e+00 5.898817642940572e+00 4.153679834427076e+01 0 0 0 # H2 +5320 672 1 -0.8476 1.578955590278229e+01 1.580914298902086e+01 5.908290184594821e+01 0 0 0 # O +5321 672 2 0.4238 1.529049574239206e+01 1.537172834413244e+01 5.833483727398156e+01 0 0 0 # H1 +5322 672 3 0.4238 1.664785783678210e+01 1.618651614062284e+01 5.873519433690562e+01 0 0 0 # H2 +5323 673 1 -0.8476 3.331997003540204e+01 1.041987497371552e+01 5.362193668817027e+01 0 0 0 # O +5324 673 2 0.4238 3.329396055351324e+01 1.089719190559010e+01 5.274359439255158e+01 0 0 0 # H1 +5325 673 3 0.4238 3.357382393280517e+01 9.463952212158494e+00 5.347441378974027e+01 0 0 0 # H2 +5326 674 1 -0.8476 3.562079095901657e+01 1.610249656937730e+01 3.620866565253990e+01 0 0 0 # O +5327 674 2 0.4238 3.647783109248819e+01 1.575387294244426e+01 3.582927537095885e+01 0 0 0 # H1 +5328 674 3 0.4238 3.571316338600280e+01 1.620816455134707e+01 3.719876404165628e+01 0 0 0 # H2 +5329 675 1 -0.8476 3.333278706477409e+01 4.910106369002568e+00 3.357184580395651e+01 0 0 0 # O +5330 675 2 0.4238 3.256016484138585e+01 5.519616916477585e+00 3.339423689287918e+01 0 0 0 # H1 +5331 675 3 0.4238 3.360042522667366e+01 4.455048487464199e+00 3.272256059306697e+01 0 0 0 # H2 +5332 676 1 -0.8476 2.645946749530738e+01 1.008487428657219e+01 4.477173857367620e+01 0 0 0 # O +5333 676 2 0.4238 2.719329762935145e+01 9.462044938851898e+00 4.450050036366444e+01 0 0 0 # H1 +5334 676 3 0.4238 2.684638649968660e+01 1.085511729386994e+01 4.527870269482832e+01 0 0 0 # H2 +5335 677 1 -0.8476 2.445896663624679e+01 1.033676211233667e+01 3.506230443095733e+01 0 0 0 # O +5336 677 2 0.4238 2.378630736102351e+01 1.016212203248118e+01 3.434326093569971e+01 0 0 0 # H1 +5337 677 3 0.4238 2.467515571579356e+01 1.131280929731753e+01 3.508654029583005e+01 0 0 0 # H2 +5338 678 1 -0.8476 6.138737930521606e+00 1.095476519358315e+01 6.288210672989643e+01 0 0 0 # O +5339 678 2 0.4238 5.903261998672783e+00 1.181845471031443e+01 6.332773517663966e+01 0 0 0 # H1 +5340 678 3 0.4238 6.480408397009246e+00 1.113764677894883e+01 6.196025596951924e+01 0 0 0 # H2 +5341 679 1 -0.8476 1.677631185626964e+01 1.137694314123435e+01 5.072226130112843e+01 0 0 0 # O +5342 679 2 0.4238 1.741907954484119e+01 1.070556317546704e+01 5.035335500571636e+01 0 0 0 # H1 +5343 679 3 0.4238 1.584471132697709e+01 1.112594837404657e+01 5.045936342908165e+01 0 0 0 # H2 +5344 680 1 -0.8476 5.564949591273670e+00 2.342342112207941e+01 6.213719881232637e+01 0 0 0 # O +5345 680 2 0.4238 6.442130825323398e+00 2.355257357948989e+01 6.259965514553040e+01 0 0 0 # H1 +5346 680 3 0.4238 4.820944011437111e+00 2.354014988056309e+01 6.279509183323909e+01 0 0 0 # H2 +5347 681 1 -0.8476 8.217172774837778e+00 1.189813254946922e+01 2.488391606026058e+01 0 0 0 # O +5348 681 2 0.4238 9.078463838234089e+00 1.141732623628157e+01 2.504822130304679e+01 0 0 0 # H1 +5349 681 3 0.4238 7.569232592692461e+00 1.127903645357708e+01 2.444019682170565e+01 0 0 0 # H2 +5350 682 1 -0.8476 2.483875964412078e+01 1.037660656442823e+01 5.422988207583627e+01 0 0 0 # O +5351 682 2 0.4238 2.438208749554498e+01 9.493172766899113e+00 5.433470813611021e+01 0 0 0 # H1 +5352 682 3 0.4238 2.576554401193421e+01 1.031884473652011e+01 5.460099867719664e+01 0 0 0 # H2 +5353 683 1 -0.8476 1.683964263608541e+01 1.953177186713705e+01 3.083145933177932e+01 0 0 0 # O +5354 683 2 0.4238 1.746365825524607e+01 1.875979127178441e+01 3.095247036205720e+01 0 0 0 # H1 +5355 683 3 0.4238 1.609219550443127e+01 1.926403809716075e+01 3.022348349752867e+01 0 0 0 # H2 +5356 684 1 -0.8476 1.509790724209705e+01 2.225081720171129e+00 6.475640699665918e+01 0 0 0 # O +5357 684 2 0.4238 1.561670731644302e+01 1.382899289646473e+00 6.460954495913710e+01 0 0 0 # H1 +5358 684 3 0.4238 1.516706337263262e+01 2.496021034387279e+00 6.571651247971278e+01 0 0 0 # H2 +5359 685 1 -0.8476 2.198937768407394e+01 1.081588237602429e+01 3.934453591049580e+01 0 0 0 # O +5360 685 2 0.4238 2.235836107153895e+01 1.103304453343592e+01 4.024824216372269e+01 0 0 0 # H1 +5361 685 3 0.4238 2.265487617421227e+01 1.027039841977747e+01 3.883507330543858e+01 0 0 0 # H2 +5362 686 1 -0.8476 2.780285018176921e+01 2.493640187683179e+01 6.418790582544732e+01 0 0 0 # O +5363 686 2 0.4238 2.748052002695687e+01 2.433898133789964e+01 6.345361352681888e+01 0 0 0 # H1 +5364 686 3 0.4238 2.793644105529110e+01 2.586092958307839e+01 6.383098117427921e+01 0 0 0 # H2 +5365 687 1 -0.8476 2.336482490105273e+01 1.414915443269505e+01 5.679999446981162e+01 0 0 0 # O +5366 687 2 0.4238 2.318795921503454e+01 1.320096061124605e+01 5.653610010235037e+01 0 0 0 # H1 +5367 687 3 0.4238 2.435015924902167e+01 1.431950734367924e+01 5.679054277721658e+01 0 0 0 # H2 +5368 688 1 -0.8476 1.004416423547719e+01 2.579211480853708e+01 2.893406340886729e+01 0 0 0 # O +5369 688 2 0.4238 9.991766181951689e+00 2.496011745679453e+01 2.838176993470226e+01 0 0 0 # H1 +5370 688 3 0.4238 9.518943703263812e+00 2.566705206216937e+01 2.977578541302405e+01 0 0 0 # H2 +5371 689 1 -0.8476 8.692799630160129e+00 1.576703230216851e+01 4.985969411890320e+01 0 0 0 # O +5372 689 2 0.4238 9.084543202200065e+00 1.512742419806256e+01 4.919830801398555e+01 0 0 0 # H1 +5373 689 3 0.4238 8.310148473774429e+00 1.655409446990122e+01 4.937585068570417e+01 0 0 0 # H2 +5374 690 1 -0.8476 1.630524522247737e+01 3.143077707990012e+01 5.799418244738132e+01 0 0 0 # O +5375 690 2 0.4238 1.644941229623975e+01 3.058921447360395e+01 5.747362365847795e+01 0 0 0 # H1 +5376 690 3 0.4238 1.718993875243999e+01 3.183761992805573e+01 5.822175544860071e+01 0 0 0 # H2 +5377 691 1 -0.8476 1.131522675026273e+01 2.309386828711723e+01 5.146943746584354e+01 0 0 0 # O +5378 691 2 0.4238 1.185983135122171e+01 2.259697893527514e+01 5.079378960746046e+01 0 0 0 # H1 +5379 691 3 0.4238 1.124763708867718e+01 2.255170961970972e+01 5.230698677254026e+01 0 0 0 # H2 +5380 692 1 -0.8476 2.414563296785616e+01 3.005982151015727e+01 7.031231752343832e+01 0 0 0 # O +5381 692 2 0.4238 2.422160737982446e+01 3.017174794208102e+01 6.932151301173197e+01 0 0 0 # H1 +5382 692 3 0.4238 2.328388598341079e+01 2.960200247379093e+01 7.053092008567386e+01 0 0 0 # H2 +5383 693 1 -0.8476 1.913124943561292e+01 3.167079026656801e+01 5.860761390249731e+01 0 0 0 # O +5384 693 2 0.4238 1.947377426755643e+01 3.260849152407935e+01 5.854942193940690e+01 0 0 0 # H1 +5385 693 3 0.4238 1.883274193388468e+01 3.136820724410997e+01 5.770244541170505e+01 0 0 0 # H2 +5386 694 1 -0.8476 1.596984012413401e+01 2.211602378285672e+01 6.017357737909488e+01 0 0 0 # O +5387 694 2 0.4238 1.632120297654720e+01 2.301148057682943e+01 6.044688032345609e+01 0 0 0 # H1 +5388 694 3 0.4238 1.580114545576381e+01 2.211083006631931e+01 5.918792614659968e+01 0 0 0 # H2 +5389 695 1 -0.8476 3.606500708394805e+01 1.176642730918007e+01 5.402142024744753e+01 0 0 0 # O +5390 695 2 0.4238 3.569030238577481e+01 1.106145368780236e+01 5.462358451215218e+01 0 0 0 # H1 +5391 695 3 0.4238 3.531597000235830e+01 1.228293177349273e+01 5.360649880321035e+01 0 0 0 # H2 +5392 696 1 -0.8476 3.515915831193832e+01 5.977722513718631e+00 4.549866656882143e+01 0 0 0 # O +5393 696 2 0.4238 3.439665212117274e+01 6.392780313877457e+00 4.500237578382439e+01 0 0 0 # H1 +5394 696 3 0.4238 3.602261795114092e+01 6.333959948079595e+00 4.514155937040340e+01 0 0 0 # H2 +5395 697 1 -0.8476 1.863565328481409e+01 2.218593274977905e+01 4.979790969124794e+01 0 0 0 # O +5396 697 2 0.4238 1.796457851254419e+01 2.242428613062167e+01 4.909588437488094e+01 0 0 0 # H1 +5397 697 3 0.4238 1.925082385029975e+01 2.148082288051523e+01 4.944523636532958e+01 0 0 0 # H2 +5398 698 1 -0.8476 3.173758446999358e+00 1.229585038853424e+00 6.136340388641766e+01 0 0 0 # O +5399 698 2 0.4238 3.766188781997682e+00 9.998982676724352e-01 6.213558489839422e+01 0 0 0 # H1 +5400 698 3 0.4238 3.688401931811225e+00 1.141055806044464e+00 6.051058627017062e+01 0 0 0 # H2 +5401 699 1 -0.8476 3.217581871877911e+01 2.102295175333990e+01 2.793818633506474e+01 0 0 0 # O +5402 699 2 0.4238 3.235012988351951e+01 2.081639758560764e+01 2.697540690938054e+01 0 0 0 # H1 +5403 699 3 0.4238 3.145624838091514e+01 2.171406417767821e+01 2.800582785987208e+01 0 0 0 # H2 +5404 700 1 -0.8476 2.128109550727295e+01 2.656513872622515e+01 6.438723054133537e+01 0 0 0 # O +5405 700 2 0.4238 2.046215993997855e+01 2.710914556983018e+01 6.456997161114532e+01 0 0 0 # H1 +5406 700 3 0.4238 2.174454456636089e+01 2.636050231646333e+01 6.524939764511534e+01 0 0 0 # H2 +5407 701 1 -0.8476 2.756215350081867e+01 2.277041732322634e+01 3.503793120420044e+01 0 0 0 # O +5408 701 2 0.4238 2.803779999157423e+01 2.192342715137506e+01 3.480052606599119e+01 0 0 0 # H1 +5409 701 3 0.4238 2.822544043032827e+01 2.351478869459471e+01 3.511509883653193e+01 0 0 0 # H2 +5410 702 1 -0.8476 3.548291844078583e+01 2.768459202138387e+01 4.222940526503241e+01 0 0 0 # O +5411 702 2 0.4238 3.534837840423078e+01 2.793362654898594e+01 4.127030464635922e+01 0 0 0 # H1 +5412 702 3 0.4238 3.586973745623580e+01 2.676403602857323e+01 4.228363555967574e+01 0 0 0 # H2 +5413 703 1 -0.8476 7.252646184166141e+00 5.598039368433119e+00 6.513121757370185e+01 0 0 0 # O +5414 703 2 0.4238 8.057493467838245e+00 5.009859340436368e+00 6.521032722537882e+01 0 0 0 # H1 +5415 703 3 0.4238 7.507332996494593e+00 6.452253709533381e+00 6.467795637137014e+01 0 0 0 # H2 +5416 704 1 -0.8476 3.601855282042846e+01 2.293085302258844e+01 3.355142689502917e+01 0 0 0 # O +5417 704 2 0.4238 3.605255010918755e+01 2.330421583728372e+01 3.262436831794889e+01 0 0 0 # H1 +5418 704 3 0.4238 3.568820021815042e+01 2.198755827425785e+01 3.351894017367528e+01 0 0 0 # H2 +5419 705 1 -0.8476 5.731314158382484e+00 1.904742194573839e+01 5.780894215004847e+01 0 0 0 # O +5420 705 2 0.4238 6.474965980097309e+00 1.955227225652222e+01 5.737064848111787e+01 0 0 0 # H1 +5421 705 3 0.4238 6.091936337469429e+00 1.820674667185440e+01 5.821293464407106e+01 0 0 0 # H2 +5422 706 1 -0.8476 1.969086634947390e+01 2.164195602059723e+00 5.551365585828727e+01 0 0 0 # O +5423 706 2 0.4238 1.931555537291526e+01 2.761266951609934e+00 5.622262742074806e+01 0 0 0 # H1 +5424 706 3 0.4238 1.949969803914417e+01 2.554963510748848e+00 5.461324022209360e+01 0 0 0 # H2 +5425 707 1 -0.8476 1.606880335046735e+01 6.137793928325580e+00 7.016925225977153e+01 0 0 0 # O +5426 707 2 0.4238 1.546156254383182e+01 5.347448081391560e+00 7.008797947450611e+01 0 0 0 # H1 +5427 707 3 0.4238 1.552223187286449e+01 6.968979561588353e+00 7.027115064493228e+01 0 0 0 # H2 +5428 708 1 -0.8476 2.740804635544078e-01 3.549281938957904e+01 4.611188628109426e+01 1 0 0 # O +5429 708 2 0.4238 3.627093618925204e+01 3.471987422671861e+01 4.607082256895405e+01 0 0 0 # H1 +5430 708 3 0.4238 9.338901868793739e-01 3.534443402016897e+01 4.684851788820681e+01 1 0 0 # H2 +5431 709 1 -0.8476 4.821749264761350e+00 3.085473504712142e+01 5.684772178730584e+01 0 0 0 # O +5432 709 2 0.4238 5.618074556529529e+00 3.061102182738102e+01 5.629413068945757e+01 0 0 0 # H1 +5433 709 3 0.4238 4.589299398175395e+00 3.009200375487013e+01 5.745121266597877e+01 0 0 0 # H2 +5434 710 1 -0.8476 1.191775123753490e+01 2.221632150607313e+01 4.739850781322513e+01 0 0 0 # O +5435 710 2 0.4238 1.197683519878306e+01 2.316633669691789e+01 4.770505869326301e+01 0 0 0 # H1 +5436 710 3 0.4238 1.273291721037780e+01 2.171897924383105e+01 4.769540565402274e+01 0 0 0 # H2 +5437 711 1 -0.8476 2.854839019675519e+01 1.820298894226831e+01 7.012749114348497e+01 0 0 0 # O +5438 711 2 0.4238 2.789950186621288e+01 1.892921177697196e+01 7.035450995708813e+01 0 0 0 # H1 +5439 711 3 0.4238 2.808915258641071e+01 1.731640369586020e+01 7.018281405073401e+01 0 0 0 # H2 +5440 712 1 -0.8476 1.407684206968773e+01 2.214137535329426e+01 2.488630097774482e+01 0 0 0 # O +5441 712 2 0.4238 1.493085498309595e+01 2.162464607200419e+01 2.482591879897764e+01 0 0 0 # H1 +5442 712 3 0.4238 1.330960268029978e+01 2.150719041972848e+01 2.498193779415556e+01 0 0 0 # H2 +5443 713 1 -0.8476 1.827264596641041e+01 2.931916832966692e+01 4.431162311360043e+01 0 0 0 # O +5444 713 2 0.4238 1.836012121890350e+01 2.880604954563328e+01 4.516546760382628e+01 0 0 0 # H1 +5445 713 3 0.4238 1.759320477228678e+01 3.004386402892343e+01 4.442637947965184e+01 0 0 0 # H2 +5446 714 1 -0.8476 3.155221605977356e+01 1.588789496253403e+01 4.637151745043283e+01 0 0 0 # O +5447 714 2 0.4238 3.080784269551411e+01 1.522050210955402e+01 4.634942032275007e+01 0 0 0 # H1 +5448 714 3 0.4238 3.184873680707024e+01 1.602529428175612e+01 4.731660479042920e+01 0 0 0 # H2 +5449 715 1 -0.8476 1.694919934305350e+01 2.662360543742309e+01 5.223305983206751e+01 0 0 0 # O +5450 715 2 0.4238 1.655721186861648e+01 2.573166443617949e+01 5.245840463246657e+01 0 0 0 # H1 +5451 715 3 0.4238 1.791941579306849e+01 2.663206282436601e+01 5.247513774898460e+01 0 0 0 # H2 +5452 716 1 -0.8476 2.096271771984761e+01 1.997707205381272e+01 5.070404608837379e+01 0 0 0 # O +5453 716 2 0.4238 2.100757601235514e+01 2.045396395430186e+01 4.982623343226771e+01 0 0 0 # H1 +5454 716 3 0.4238 2.187716198012093e+01 1.993256097265706e+01 5.110629435340643e+01 0 0 0 # H2 +5455 717 1 -0.8476 7.818558074997137e+00 2.453314808451895e+01 3.004356915033943e+01 0 0 0 # O +5456 717 2 0.4238 7.004767121642537e+00 2.395786526087205e+01 2.996118482400118e+01 0 0 0 # H1 +5457 717 3 0.4238 7.594455637725992e+00 2.535439556812646e+01 3.056828229669313e+01 0 0 0 # H2 +5458 718 1 -0.8476 3.502874429177292e+01 2.291011863158414e+00 4.904304804567944e+01 0 0 0 # O +5459 718 2 0.4238 3.586746848192800e+01 2.500294022641607e+00 4.854031955726461e+01 0 0 0 # H1 +5460 718 3 0.4238 3.423594636803484e+01 2.502869876805314e+00 4.847157551546717e+01 0 0 0 # H2 +5461 719 1 -0.8476 7.294928962092273e+00 2.583179069280173e+01 4.767327487664915e+01 0 0 0 # O +5462 719 2 0.4238 7.980242419055853e+00 2.566259949929101e+01 4.696495784386968e+01 0 0 0 # H1 +5463 719 3 0.4238 6.771144426179640e+00 2.665143682359225e+01 4.744127661960841e+01 0 0 0 # H2 +5464 720 1 -0.8476 9.799965056938616e+00 2.458635864660098e+01 3.795098384978672e+01 0 0 0 # O +5465 720 2 0.4238 9.732692412638116e+00 2.529157162134830e+01 3.724519189531365e+01 0 0 0 # H1 +5466 720 3 0.4238 9.991160391613260e+00 2.370322714756475e+01 3.752259579376412e+01 0 0 0 # H2 +5467 721 1 -0.8476 2.198424104347776e+01 2.851948456461271e+01 3.333003811610971e+01 0 0 0 # O +5468 721 2 0.4238 2.120905707492341e+01 2.888813569199890e+01 3.281702799100557e+01 0 0 0 # H1 +5469 721 3 0.4238 2.238121528984700e+01 2.924047274716724e+01 3.389800000968700e+01 0 0 0 # H2 +5470 722 1 -0.8476 2.641663534176427e+01 1.260948788581238e+01 5.984392240770310e+01 0 0 0 # O +5471 722 2 0.4238 2.565619080085994e+01 1.207470359093232e+01 6.021232853088713e+01 0 0 0 # H1 +5472 722 3 0.4238 2.690640315099050e+01 1.206643828740230e+01 5.916185361411453e+01 0 0 0 # H2 +5473 723 1 -0.8476 3.270606951828647e+01 7.761607438815201e+00 3.020694264554175e+01 0 0 0 # O +5474 723 2 0.4238 3.361963101270518e+01 7.405031043343891e+00 3.001136171339826e+01 0 0 0 # H1 +5475 723 3 0.4238 3.215735468455849e+01 7.749011551397990e+00 2.937103200406844e+01 0 0 0 # H2 +5476 724 1 -0.8476 3.065964996649528e+00 8.658437571569554e+00 5.068591121225327e+01 0 0 0 # O +5477 724 2 0.4238 2.741603993331390e+00 8.367789039607537e+00 5.158608151648722e+01 0 0 0 # H1 +5478 724 3 0.4238 3.956680784772798e+00 9.103109720719315e+00 5.078017291542907e+01 0 0 0 # H2 +5479 725 1 -0.8476 9.864782541909754e+00 3.254664676452875e+01 5.013266263395198e+01 0 0 0 # O +5480 725 2 0.4238 1.053079630966242e+01 3.183149615152098e+01 4.992058136646907e+01 0 0 0 # H1 +5481 725 3 0.4238 8.954471082667483e+00 3.225078864099638e+01 4.984319032410207e+01 0 0 0 # H2 +5482 726 1 -0.8476 1.697911432407957e+01 2.172119811069089e+01 5.174608056135280e+01 0 0 0 # O +5483 726 2 0.4238 1.757483158801090e+01 2.192458380956195e+01 5.096906805942348e+01 0 0 0 # H1 +5484 726 3 0.4238 1.683533931221903e+01 2.255281650435599e+01 5.228248788631272e+01 0 0 0 # H2 +5485 727 1 -0.8476 1.725667075354669e+01 2.613198814778486e+00 3.718172943635204e+01 0 0 0 # O +5486 727 2 0.4238 1.814920336071939e+01 2.182353688771110e+00 3.731496324128642e+01 0 0 0 # H1 +5487 727 3 0.4238 1.696796117639733e+01 3.051881212470783e+00 3.803272752984956e+01 0 0 0 # H2 +5488 728 1 -0.8476 2.596006818303746e+01 3.806088645300673e-01 2.762892345495313e+01 0 1 0 # O +5489 728 2 0.4238 2.548161114573876e+01 3.613923601505950e+01 2.752032460795219e+01 0 0 0 # H1 +5490 728 3 0.4238 2.680372466267811e+01 3.667646572940915e-01 2.709222493209231e+01 0 1 0 # H2 +5491 729 1 -0.8476 3.093330484015499e+01 9.954512335023718e+00 3.996215043551203e+01 0 0 0 # O +5492 729 2 0.4238 3.161317851726911e+01 9.448600126524559e+00 4.049301561035250e+01 0 0 0 # H1 +5493 729 3 0.4238 3.003392685422376e+01 9.850163726121270e+00 4.038667819136381e+01 0 0 0 # H2 +5494 730 1 -0.8476 2.815499311888082e+01 2.899279954232912e+00 5.973368940957179e+01 0 0 0 # O +5495 730 2 0.4238 2.792385564454068e+01 2.636714929029615e+00 6.067050758698991e+01 0 0 0 # H1 +5496 730 3 0.4238 2.884469102302315e+01 2.271862767118891e+00 5.937222337615091e+01 0 0 0 # H2 +5497 731 1 -0.8476 5.783049849653840e+00 1.354753863102983e+01 6.370425090933572e+01 0 0 0 # O +5498 731 2 0.4238 6.507096535359443e+00 1.399812700064391e+01 6.318202523882729e+01 0 0 0 # H1 +5499 731 3 0.4238 5.800609033660619e+00 1.387464583605155e+01 6.464907141181570e+01 0 0 0 # H2 +5500 732 1 -0.8476 2.071335357664329e+01 9.702587765083230e+00 3.615852472605449e+01 0 0 0 # O +5501 732 2 0.4238 2.096723027348361e+01 1.000725856659954e+01 3.524052934064024e+01 0 0 0 # H1 +5502 732 3 0.4238 2.011054600145491e+01 8.907564769223216e+00 3.609103648141004e+01 0 0 0 # H2 +5503 733 1 -0.8476 3.542412210480802e+01 1.672055593092551e+01 3.347957253031128e+01 0 0 0 # O +5504 733 2 0.4238 3.463556813678562e+01 1.731258125966656e+01 3.331319384036234e+01 0 0 0 # H1 +5505 733 3 0.4238 3.541987488709982e+01 1.641993746956824e+01 3.443330400094487e+01 0 0 0 # H2 +5506 734 1 -0.8476 6.320121832888820e+00 2.521501429047230e+01 6.002790844722251e+01 0 0 0 # O +5507 734 2 0.4238 7.195946934323411e+00 2.518097771425023e+01 6.050932833654448e+01 0 0 0 # H1 +5508 734 3 0.4238 6.158135375276520e+00 2.614429773408720e+01 5.969596587507996e+01 0 0 0 # H2 +5509 735 1 -0.8476 1.653645947932557e+00 1.606446680096546e+01 6.976842488235719e+01 0 0 0 # O +5510 735 2 0.4238 2.526693437158798e+00 1.558639353862728e+01 6.967236622517611e+01 0 0 0 # H1 +5511 735 3 0.4238 1.792902426938095e+00 1.704448755825693e+01 6.962643835053274e+01 0 0 0 # H2 +5512 736 1 -0.8476 5.589590197035602e-01 1.081135648159014e+01 2.998596886493537e+01 1 0 0 # O +5513 736 2 0.4238 3.621284125965605e+01 1.098883025412961e+01 3.011128467634585e+01 0 0 0 # H1 +5514 736 3 0.4238 8.697882570441577e-01 1.124138330584090e+01 2.913835146982728e+01 1 0 0 # H2 +5515 737 1 -0.8476 2.774607830477370e+01 2.821601386427590e+01 3.127560062647823e+01 0 0 0 # O +5516 737 2 0.4238 2.699277475403776e+01 2.821663722599481e+01 3.061793309734423e+01 0 0 0 # H1 +5517 737 3 0.4238 2.809709508607630e+01 2.728542571842995e+01 3.137945691105909e+01 0 0 0 # H2 +5518 738 1 -0.8476 5.495055258864195e+00 3.138149829736635e+01 6.108457277064841e+01 0 0 0 # O +5519 738 2 0.4238 6.170068072393554e+00 3.195372147038558e+01 6.155031041405908e+01 0 0 0 # H1 +5520 738 3 0.4238 5.174833297048421e+00 3.184789706302397e+01 6.025999815604551e+01 0 0 0 # H2 +5521 739 1 -0.8476 3.395165198641132e+00 9.854528763776786e+00 4.492587338668363e+01 0 0 0 # O +5522 739 2 0.4238 3.970197959035399e+00 1.055606789406428e+01 4.534679308034002e+01 0 0 0 # H1 +5523 739 3 0.4238 3.274999597607012e+00 9.094626174863439e+00 4.556470160719552e+01 0 0 0 # H2 +5524 740 1 -0.8476 3.951401160582474e+00 3.313310948198821e+01 5.569526617807423e+01 0 0 0 # O +5525 740 2 0.4238 4.260392781798340e+00 3.228384175967414e+01 5.612335696135252e+01 0 0 0 # H1 +5526 740 3 0.4238 3.209305477177530e+00 3.352842801234261e+01 5.623657058316265e+01 0 0 0 # H2 +5527 741 1 -0.8476 9.472839836690950e+00 3.633401453655138e+01 5.900606471428119e+01 0 0 0 # O +5528 741 2 0.4238 9.792141894929465e+00 4.865932436899064e-01 5.954049991700624e+01 0 1 0 # H1 +5529 741 3 0.4238 1.006591031482714e+01 3.554774767882459e+01 5.917939977258226e+01 0 0 0 # H2 +5530 742 1 -0.8476 3.085884279390402e+01 2.659209233812479e+01 4.293648540971280e+01 0 0 0 # O +5531 742 2 0.4238 3.007935867263384e+01 2.715568870319054e+01 4.320990240978403e+01 0 0 0 # H1 +5532 742 3 0.4238 3.112766150558119e+01 2.682579973003326e+01 4.200208155292919e+01 0 0 0 # H2 +5533 743 1 -0.8476 1.860803480887113e+00 2.919892313083817e+01 3.845382746890428e+01 0 0 0 # O +5534 743 2 0.4238 1.653543114756678e+00 2.840473843132927e+01 3.788259456826448e+01 0 0 0 # H1 +5535 743 3 0.4238 1.360716461464745e+00 2.912832106170513e+01 3.931691584140030e+01 0 0 0 # H2 +5536 744 1 -0.8476 2.240363844638363e+01 1.622591440971377e+01 7.007393887358737e+01 0 0 0 # O +5537 744 2 0.4238 2.283262104011043e+01 1.709471647734588e+01 7.032122435803733e+01 0 0 0 # H1 +5538 744 3 0.4238 2.309899162720374e+01 1.550794875587628e+01 7.004227688114702e+01 0 0 0 # H2 +5539 745 1 -0.8476 3.570136222132274e+01 1.475355915848789e+00 3.952996906993041e+01 0 0 0 # O +5540 745 2 0.4238 3.635121179750285e+01 8.647463402657993e-01 3.907737135932167e+01 0 0 0 # H1 +5541 745 3 0.4238 3.477763307279777e+01 1.102202597416729e+00 3.944351519652931e+01 0 0 0 # H2 +5542 746 1 -0.8476 1.830289302114524e+01 2.124863337447425e-01 6.980082706814625e+01 0 1 0 # O +5543 746 2 0.4238 1.831386737359663e+01 2.526501193380978e-01 6.880169761401908e+01 0 1 0 # H1 +5544 746 3 0.4238 1.772209282186622e+01 3.608445081060054e+01 7.009757135971026e+01 0 0 0 # H2 +5545 747 1 -0.8476 1.944307049322143e+01 8.292296867877553e+00 4.108184860376861e+01 0 0 0 # O +5546 747 2 0.4238 1.933503157003966e+01 9.284113772094177e+00 4.114981954708224e+01 0 0 0 # H1 +5547 747 3 0.4238 1.872483627257769e+01 7.841671468854996e+00 4.161200856383956e+01 0 0 0 # H2 +5548 748 1 -0.8476 2.844405211778851e+01 1.050069739920783e+01 4.750570109058223e+01 0 0 0 # O +5549 748 2 0.4238 2.930791930909490e+01 1.087928561576035e+01 4.717343968336361e+01 0 0 0 # H1 +5550 748 3 0.4238 2.848291157613045e+01 9.502025918148314e+00 4.747196062452557e+01 0 0 0 # H2 +5551 749 1 -0.8476 3.310828019513069e+01 2.363869691364325e+01 3.170255530830694e+01 0 0 0 # O +5552 749 2 0.4238 3.393534470959832e+01 2.416778328224573e+01 3.151275267837490e+01 0 0 0 # H1 +5553 749 3 0.4238 3.234886429369978e+01 2.400230633308892e+01 3.116304737361552e+01 0 0 0 # H2 +5554 750 1 -0.8476 2.083367976555422e+01 2.860736541966880e+01 2.530889416032709e+01 0 0 0 # O +5555 750 2 0.4238 2.150586781889497e+01 2.930394135689598e+01 2.555976926757576e+01 0 0 0 # H1 +5556 750 3 0.4238 2.016320449283364e+01 2.851093392772799e+01 2.604452790675468e+01 0 0 0 # H2 +5557 751 1 -0.8476 5.110246033575425e+00 3.005497556064420e+01 3.868959540186416e+01 0 0 0 # O +5558 751 2 0.4238 5.337233359585536e+00 3.072984632146104e+01 3.939174876478713e+01 0 0 0 # H1 +5559 751 3 0.4238 4.763226589191056e+00 2.922448106590697e+01 3.912531266372220e+01 0 0 0 # H2 +5560 752 1 -0.8476 6.887112603217407e+00 2.865952448113437e+01 2.772907130337287e+01 0 0 0 # O +5561 752 2 0.4238 6.566657318092943e+00 2.772359604358731e+01 2.787515202188018e+01 0 0 0 # H1 +5562 752 3 0.4238 7.232852203623198e+00 2.903170969238183e+01 2.859042808240545e+01 0 0 0 # H2 +5563 753 1 -0.8476 2.733298409808405e+01 1.470690574885278e+01 2.798789431749059e+01 0 0 0 # O +5564 753 2 0.4238 2.714628697248871e+01 1.434842902770863e+01 2.707321850677852e+01 0 0 0 # H1 +5565 753 3 0.4238 2.794436313253358e+01 1.408142078243027e+01 2.847263903905291e+01 0 0 0 # H2 +5566 754 1 -0.8476 3.402720210970894e+01 2.435471411141521e+01 4.717142440772830e+01 0 0 0 # O +5567 754 2 0.4238 3.435954145755501e+01 2.523791090495124e+01 4.684050568956265e+01 0 0 0 # H1 +5568 754 3 0.4238 3.314007726468567e+01 2.415521280798116e+01 4.675524902086963e+01 0 0 0 # H2 +5569 755 1 -0.8476 1.510631758342678e+01 3.101532006807554e+01 3.348195115828377e+01 0 0 0 # O +5570 755 2 0.4238 1.468699827956370e+01 3.018519163154104e+01 3.384944445011063e+01 0 0 0 # H1 +5571 755 3 0.4238 1.533010630996347e+01 3.087670946888217e+01 3.251722377458268e+01 0 0 0 # H2 +5572 756 1 -0.8476 5.648788492056516e+00 6.292217288458962e-01 3.019523787350369e+01 0 1 0 # O +5573 756 2 0.4238 6.181777808951809e+00 3.646128472626013e+01 2.991377138113807e+01 0 0 0 # H1 +5574 756 3 0.4238 4.689205769639365e+00 3.685559852956339e-01 3.030129254228859e+01 0 1 0 # H2 +5575 757 1 -0.8476 2.062446334569648e+00 1.649105026547978e-01 6.448354544217712e+01 0 1 0 # O +5576 757 2 0.4238 2.978768696924766e+00 5.136992559502362e-01 6.428684018441406e+01 0 1 0 # H1 +5577 757 3 0.4238 2.075851735573413e+00 3.579512279623534e+01 6.446766678996620e+01 0 0 0 # H2 +5578 758 1 -0.8476 2.439970648247382e+01 1.832577713541290e+01 7.038836035812321e+01 0 0 0 # O +5579 758 2 0.4238 2.518368537219806e+01 1.893620751905067e+01 7.027546629615158e+01 0 0 0 # H1 +5580 758 3 0.4238 2.357432829694275e+01 1.886853992266020e+01 7.054377150883701e+01 0 0 0 # H2 +5581 759 1 -0.8476 1.803035346461640e+01 1.576279319614309e+01 2.730918476877420e+01 0 0 0 # O +5582 759 2 0.4238 1.824270539722928e+01 1.673955872172872e+01 2.733797676472132e+01 0 0 0 # H1 +5583 759 3 0.4238 1.887362408410485e+01 1.523520404047334e+01 2.741183737645702e+01 0 0 0 # H2 +5584 760 1 -0.8476 2.538199808035633e+01 1.510259537008766e+01 5.915062522892804e+01 0 0 0 # O +5585 760 2 0.4238 2.564664253352571e+01 1.505182378935891e+01 5.818762015591798e+01 0 0 0 # H1 +5586 760 3 0.4238 2.549997662495303e+01 1.420551919183344e+01 5.957645219252269e+01 0 0 0 # H2 +5587 761 1 -0.8476 2.939769030928022e+01 2.491861542077975e+01 5.209319681573100e+01 0 0 0 # O +5588 761 2 0.4238 3.023343294693690e+01 2.481007972651054e+01 5.263147869496467e+01 0 0 0 # H1 +5589 761 3 0.4238 2.889546323382298e+01 2.572101785695170e+01 5.241554977128396e+01 0 0 0 # H2 +5590 762 1 -0.8476 1.688726602414084e+01 1.369703223888732e+01 3.399095966756559e+01 0 0 0 # O +5591 762 2 0.4238 1.769095950035619e+01 1.402024561729534e+01 3.349135669123540e+01 0 0 0 # H1 +5592 762 3 0.4238 1.704193277449788e+01 1.275857566478629e+01 3.429978110111379e+01 0 0 0 # H2 +5593 763 1 -0.8476 4.502644345982607e+00 1.587322384336589e+01 2.526875715902714e+01 0 0 0 # O +5594 763 2 0.4238 4.166029806411587e+00 1.603800003409703e+01 2.619586700298370e+01 0 0 0 # H1 +5595 763 3 0.4238 5.154777150672293e+00 1.511521835915349e+01 2.528074435763198e+01 0 0 0 # H2 +5596 764 1 -0.8476 2.928030328203412e+01 1.338159033326400e+00 5.311627877733657e+01 0 0 0 # O +5597 764 2 0.4238 3.011838385414503e+01 8.354117288358591e-01 5.290447861343385e+01 0 0 0 # H1 +5598 764 3 0.4238 2.899506419701648e+01 1.863388535820811e+00 5.231455199203135e+01 0 0 0 # H2 +5599 765 1 -0.8476 4.675796391722546e+00 2.236815046710977e+00 2.741904831578422e+01 0 0 0 # O +5600 765 2 0.4238 5.155434638983051e+00 1.818581484866546e+00 2.819042439911608e+01 0 0 0 # H1 +5601 765 3 0.4238 3.721659011965012e+00 2.401091890084603e+00 2.766930458025340e+01 0 0 0 # H2 +5602 766 1 -0.8476 1.987585010932098e+01 1.362096623667875e+01 2.745666162555877e+01 0 0 0 # O +5603 766 2 0.4238 2.076588306657344e+01 1.406095193174508e+01 2.757602295073945e+01 0 0 0 # H1 +5604 766 3 0.4238 1.989835912921809e+01 1.270761101020849e+01 2.786319424916550e+01 0 0 0 # H2 +5605 767 1 -0.8476 1.688257240652270e+01 3.251302211492335e+01 2.512500865207650e+01 0 0 0 # O +5606 767 2 0.4238 1.729345312974068e+01 3.340476061015497e+01 2.493534395827818e+01 0 0 0 # H1 +5607 767 3 0.4238 1.756084360049374e+01 3.179425390319460e+01 2.497232056461097e+01 0 0 0 # H2 +5608 768 1 -0.8476 2.744695826379261e-01 1.897222247527745e+00 6.996214679128379e+01 0 0 0 # O +5609 768 2 0.4238 8.497298499320820e-01 1.080358074832848e+00 7.000459401223462e+01 0 0 0 # H1 +5610 768 3 0.4238 8.517307482611689e-01 2.713271210153845e+00 6.999090184908260e+01 0 0 0 # H2 +5611 769 1 -0.8476 1.963095866525993e+01 1.473536944323028e+01 5.657917868131727e+01 0 0 0 # O +5612 769 2 0.4238 2.027043850024284e+01 1.491848453996931e+01 5.583250101525605e+01 0 0 0 # H1 +5613 769 3 0.4238 1.870665674555283e+01 1.499230970421678e+01 5.629697167155190e+01 0 0 0 # H2 +5614 770 1 -0.8476 2.422030017745558e+01 6.615896320781569e+00 5.232453198471227e+01 0 0 0 # O +5615 770 2 0.4238 2.453749357904651e+01 5.832573786233798e+00 5.285912282954434e+01 0 0 0 # H1 +5616 770 3 0.4238 2.347941488577702e+01 6.327451313237639e+00 5.171799948014453e+01 0 0 0 # H2 +5617 771 1 -0.8476 3.382832100338410e+01 3.046865774781855e+01 3.399692441084913e+01 0 0 0 # O +5618 771 2 0.4238 3.470011208297591e+01 3.010911316035686e+01 3.366420648097636e+01 0 0 0 # H1 +5619 771 3 0.4238 3.328536220004838e+01 2.972254711639087e+01 3.438229160743335e+01 0 0 0 # H2 +5620 772 1 -0.8476 2.472563438438799e+01 4.230821566097320e+00 3.358923501149177e+01 0 0 0 # O +5621 772 2 0.4238 2.441921002599778e+01 3.280585094376113e+00 3.364534172936761e+01 0 0 0 # H1 +5622 772 3 0.4238 2.413399012006379e+01 4.805740864571235e+00 3.415440583960253e+01 0 0 0 # H2 +5623 773 1 -0.8476 6.405025312613853e+00 1.018307553365455e+01 6.565027190977681e+01 0 0 0 # O +5624 773 2 0.4238 5.422964059018008e+00 1.001133844381960e+01 6.572808751879198e+01 0 0 0 # H1 +5625 773 3 0.4238 6.617767082267368e+00 1.048646884672765e+01 6.472146265207330e+01 0 0 0 # H2 +5626 774 1 -0.8476 7.898893068978381e+00 1.031854106299352e+01 7.019666501052497e+01 0 0 0 # O +5627 774 2 0.4238 7.908456673682111e+00 1.003762866355079e+01 6.923698282659363e+01 0 0 0 # H1 +5628 774 3 0.4238 7.093905782750662e+00 1.088598724565738e+01 7.036985140873215e+01 0 0 0 # H2 +5629 775 1 -0.8476 2.627966543665383e+01 2.436626534695593e+01 7.015481437889075e+01 0 0 0 # O +5630 775 2 0.4238 2.685879570856934e+01 2.516151053595108e+01 6.997540861919339e+01 0 0 0 # H1 +5631 775 3 0.4238 2.685518309622084e+01 2.356585514580280e+01 7.032249306331688e+01 0 0 0 # H2 +5632 776 1 -0.8476 1.224948127113738e+01 7.715338375398067e+00 3.338832653211329e+01 0 0 0 # O +5633 776 2 0.4238 1.229006296359760e+01 6.722666530247389e+00 3.327453311872233e+01 0 0 0 # H1 +5634 776 3 0.4238 1.317597422602166e+01 8.077107552941261e+00 3.349189810574632e+01 0 0 0 # H2 +5635 777 1 -0.8476 1.983823440023940e+00 1.013577029164327e+01 2.484867580817103e+01 0 0 0 # O +5636 777 2 0.4238 2.619777908314817e+00 9.682082538209864e+00 2.547295343144116e+01 0 0 0 # H1 +5637 777 3 0.4238 2.466665861324453e+00 1.039724344903284e+01 2.401291974719719e+01 0 0 0 # H2 +5638 778 1 -0.8476 1.952521454699389e+01 3.205150155699532e+00 5.303340162727387e+01 0 0 0 # O +5639 778 2 0.4238 1.951300938810924e+01 4.203938189888959e+00 5.308101163024534e+01 0 0 0 # H1 +5640 778 3 0.4238 1.862593725365884e+01 2.874074934974811e+00 5.274759966594211e+01 0 0 0 # H2 +5641 779 1 -0.8476 3.237801272320281e+01 3.238468466529360e+01 4.594561325361391e+01 0 0 0 # O +5642 779 2 0.4238 3.206578080740540e+01 3.196088055511866e+01 4.679584529355186e+01 0 0 0 # H1 +5643 779 3 0.4238 3.159006656599767e+01 3.273297512453435e+01 4.543784576379110e+01 0 0 0 # H2 +5644 780 1 -0.8476 2.224336281389796e+01 1.654758398263669e+01 5.148815354010734e+01 0 0 0 # O +5645 780 2 0.4238 2.312324434343837e+01 1.611499911834927e+01 5.168480542532741e+01 0 0 0 # H1 +5646 780 3 0.4238 2.197833673614462e+01 1.712877923186115e+01 5.225754706311125e+01 0 0 0 # H2 +5647 781 1 -0.8476 2.186545828406263e+01 2.869856792010434e+01 6.999687049007217e+01 0 0 0 # O +5648 781 2 0.4238 2.228808981911775e+01 2.880786580762445e+01 6.909718738353955e+01 0 0 0 # H1 +5649 781 3 0.4238 2.159200080907355e+01 2.774499774940659e+01 7.012303733111534e+01 0 0 0 # H2 +5650 782 1 -0.8476 2.409232809975994e+01 1.448921205076656e+01 6.290822609826774e+01 0 0 0 # O +5651 782 2 0.4238 2.386276123245322e+01 1.541783146258826e+01 6.319970208779972e+01 0 0 0 # H1 +5652 782 3 0.4238 2.351511098721662e+01 1.423072133371345e+01 6.213363190467878e+01 0 0 0 # H2 +5653 783 1 -0.8476 2.324706815088053e+01 1.989982026658575e+01 3.398533086634004e+01 0 0 0 # O +5654 783 2 0.4238 2.239544400630416e+01 1.996113877894617e+01 3.346478348769474e+01 0 0 0 # H1 +5655 783 3 0.4238 2.341225705463595e+01 1.894788129093200e+01 3.424324175514083e+01 0 0 0 # H2 +5656 784 1 -0.8476 1.624634562633114e+01 1.115358046364763e+01 6.234048710705866e+01 0 0 0 # O +5657 784 2 0.4238 1.682891785449652e+01 1.138767170883690e+01 6.311882130041601e+01 0 0 0 # H1 +5658 784 3 0.4238 1.667416246439934e+01 1.041979170503167e+01 6.181273713241624e+01 0 0 0 # H2 +5659 785 1 -0.8476 6.504153760845730e+00 6.962465781205559e+00 6.174505502145899e+01 0 0 0 # O +5660 785 2 0.4238 6.396673832667894e+00 5.973545760808579e+00 6.184741948584615e+01 0 0 0 # H1 +5661 785 3 0.4238 5.804500828810080e+00 7.431349348009149e+00 6.228415352513887e+01 0 0 0 # H2 +5662 786 1 -0.8476 3.449625887401135e+01 2.750548291765477e+01 6.093955737503152e+01 0 0 0 # O +5663 786 2 0.4238 3.517582537773643e+01 2.821923514276154e+01 6.110908713142571e+01 0 0 0 # H1 +5664 786 3 0.4238 3.496072837622819e+01 2.665453908847370e+01 6.069429040522363e+01 0 0 0 # H2 +5665 787 1 -0.8476 3.062604121458593e+00 3.763972250832060e+00 5.444698166572891e+01 0 0 0 # O +5666 787 2 0.4238 3.185159052565171e+00 3.816654702112788e+00 5.345592261078801e+01 0 0 0 # H1 +5667 787 3 0.4238 2.157164284026152e+00 4.112103532155944e+00 5.468983246613091e+01 0 0 0 # H2 +5668 788 1 -0.8476 3.146917794977301e+01 1.188047729015429e+01 6.301078252578057e+01 0 0 0 # O +5669 788 2 0.4238 3.200422984960110e+01 1.107391566375326e+01 6.326212082401312e+01 0 0 0 # H1 +5670 788 3 0.4238 3.163225621759964e+01 1.210233043463857e+01 6.204943977086505e+01 0 0 0 # H2 +5671 789 1 -0.8476 6.714345603910627e+00 2.372912239996158e+01 5.335640945947839e+01 0 0 0 # O +5672 789 2 0.4238 7.182609058500014e+00 2.430404808121139e+01 5.268545267547697e+01 0 0 0 # H1 +5673 789 3 0.4238 6.897791843862866e+00 2.407419299138677e+01 5.427688051812576e+01 0 0 0 # H2 +5674 790 1 -0.8476 2.977916704140421e+01 2.175194900231394e+01 6.472392360816596e+01 0 0 0 # O +5675 790 2 0.4238 3.009490910060523e+01 2.268404028737064e+01 6.454642432395856e+01 0 0 0 # H1 +5676 790 3 0.4238 3.049229085328749e+01 2.110252079234924e+01 6.445993376995298e+01 0 0 0 # H2 +5677 791 1 -0.8476 2.975677759511483e+01 3.027186517077735e+01 6.301261305130159e+01 0 0 0 # O +5678 791 2 0.4238 3.063994508989794e+01 2.995489074001970e+01 6.335835225730066e+01 0 0 0 # H1 +5679 791 3 0.4238 2.911982166892515e+01 2.950215016920727e+01 6.296996128549501e+01 0 0 0 # H2 +5680 792 1 -0.8476 2.753931942889702e+01 3.224945609166419e+01 4.715224546496938e+01 0 0 0 # O +5681 792 2 0.4238 2.786685398832023e+01 3.316199040807003e+01 4.690730579249845e+01 0 0 0 # H1 +5682 792 3 0.4238 2.700696563487643e+01 3.187191133437275e+01 4.639458287546645e+01 0 0 0 # H2 +5683 793 1 -0.8476 3.406020045891634e+01 1.033837513134838e+01 3.363731039880669e+01 0 0 0 # O +5684 793 2 0.4238 3.423857894981918e+01 1.117640972510465e+01 3.312168236576525e+01 0 0 0 # H1 +5685 793 3 0.4238 3.337092158116538e+01 1.051905091854523e+01 3.433891144032382e+01 0 0 0 # H2 +5686 794 1 -0.8476 2.322113849863855e+01 7.452769417877922e+00 4.439070853056380e+01 0 0 0 # O +5687 794 2 0.4238 2.224364595150521e+01 7.580125819663997e+00 4.422253632623752e+01 0 0 0 # H1 +5688 794 3 0.4238 2.339998151346201e+01 7.505642601066260e+00 4.537316098473008e+01 0 0 0 # H2 +5689 795 1 -0.8476 3.299793335161954e+01 1.386596540971439e+01 4.297730217507264e+01 0 0 0 # O +5690 795 2 0.4238 3.213736009331873e+01 1.335665803407499e+01 4.297371194204807e+01 0 0 0 # H1 +5691 795 3 0.4238 3.283110631485371e+01 1.480005511953519e+01 4.329295764714166e+01 0 0 0 # H2 +5692 796 1 -0.8476 2.411508068227672e+01 2.361109206995866e+01 6.524496852565105e+01 0 0 0 # O +5693 796 2 0.4238 2.492813503139762e+01 2.386715385338119e+01 6.576781479167779e+01 0 0 0 # H1 +5694 796 3 0.4238 2.343953348527970e+01 2.320197467822486e+01 6.585836250431289e+01 0 0 0 # H2 +5695 797 1 -0.8476 3.486143660123709e+01 4.077856481445488e+00 3.065119051216380e+01 0 0 0 # O +5696 797 2 0.4238 3.445987704410914e+01 4.748685399876821e+00 3.002770700203283e+01 0 0 0 # H1 +5697 797 3 0.4238 3.570542546044576e+01 4.447459303295660e+00 3.103986744767845e+01 0 0 0 # H2 +5698 798 1 -0.8476 1.139410504193833e+01 2.554337609171008e+01 3.319474251860816e+01 0 0 0 # O +5699 798 2 0.4238 1.181190668910909e+01 2.644826693591201e+01 3.311345555019410e+01 0 0 0 # H1 +5700 798 3 0.4238 1.151955322549930e+01 2.504030425639839e+01 3.233965497392012e+01 0 0 0 # H2 +5701 799 1 -0.8476 2.947176383610173e+01 2.248593246500750e-02 4.316347267217553e+01 0 1 0 # O +5702 799 2 0.4238 2.910053983189225e+01 3.619914069326946e+01 4.397382471936964e+01 0 0 0 # H1 +5703 799 3 0.4238 3.036046101695734e+01 3.625414964507299e+01 4.293643886585350e+01 0 0 0 # H2 +5704 800 1 -0.8476 8.746995509596054e+00 2.024612470757627e+01 2.860069926404616e+01 0 0 0 # O +5705 800 2 0.4238 8.173751132000028e+00 2.090397008070920e+01 2.811220813685919e+01 0 0 0 # H1 +5706 800 3 0.4238 9.704557604875273e+00 2.052748714421436e+01 2.853822330978290e+01 0 0 0 # H2 +5707 801 1 -0.8476 2.977457047822850e+01 1.358956010096149e+01 4.657163062980200e+01 0 0 0 # O +5708 801 2 0.4238 2.919718473444012e+01 1.377989463092455e+01 4.577765852818278e+01 0 0 0 # H1 +5709 801 3 0.4238 2.921909837372820e+01 1.361976914607864e+01 4.740261280690749e+01 0 0 0 # H2 +5710 802 1 -0.8476 1.322857794241038e+01 5.299917049976859e+00 6.728622954091534e+01 0 0 0 # O +5711 802 2 0.4238 1.276281317959351e+01 5.470021362131786e+00 6.815463085571051e+01 0 0 0 # H1 +5712 802 3 0.4238 1.281087291717255e+01 4.512693857873834e+00 6.683258288264823e+01 0 0 0 # H2 +5713 803 1 -0.8476 1.542352719817111e+01 1.920992068437877e+01 5.139472446166079e+01 0 0 0 # O +5714 803 2 0.4238 1.576971251332854e+01 1.886559919481119e+01 5.052203231989476e+01 0 0 0 # H1 +5715 803 3 0.4238 1.585200879259232e+01 2.008998096463512e+01 5.159939629462305e+01 0 0 0 # H2 +5716 804 1 -0.8476 3.334571991765726e+01 1.119041908976930e+01 5.090753156690451e+01 0 0 0 # O +5717 804 2 0.4238 3.302737653228087e+01 1.056588753224805e+01 5.019436185055346e+01 0 0 0 # H1 +5718 804 3 0.4238 3.288650999012513e+01 1.207303113008215e+01 5.080695598963619e+01 0 0 0 # H2 +5719 805 1 -0.8476 3.031445770996308e+01 5.764712921364565e+00 6.247327831656452e+01 0 0 0 # O +5720 805 2 0.4238 3.011705772125618e+01 5.668760124114628e+00 6.149766593681033e+01 0 0 0 # H1 +5721 805 3 0.4238 3.040319716960517e+01 6.734241209528542e+00 6.270160574392423e+01 0 0 0 # H2 +5722 806 1 -0.8476 1.973763722573437e+01 1.146153449581422e+01 2.916107438806459e+01 0 0 0 # O +5723 806 2 0.4238 1.918332742327188e+01 1.148179196753172e+01 2.999313417095315e+01 0 0 0 # H1 +5724 806 3 0.4238 2.067815052541394e+01 1.121335574056603e+01 2.939309861218638e+01 0 0 0 # H2 +5725 807 1 -0.8476 3.597737145826541e+01 1.567112259370796e+01 6.771815827979357e+01 0 0 0 # O +5726 807 2 0.4238 3.621677801386067e+01 1.566481113084530e+01 6.674726288211852e+01 0 0 0 # H1 +5727 807 3 0.4238 1.782297161642341e-01 1.557876596254503e+01 6.826692936662279e+01 1 0 0 # H2 +5728 808 1 -0.8476 3.057450146248238e+01 2.661058123186219e+01 2.515359276553690e+01 0 0 0 # O +5729 808 2 0.4238 3.129597318749650e+01 2.730227366415220e+01 2.518573718997420e+01 0 0 0 # H1 +5730 808 3 0.4238 2.977273850764503e+01 2.698658129681264e+01 2.468905724670277e+01 0 0 0 # H2 +5731 809 1 -0.8476 2.585526626293507e+01 2.023752913392551e+01 3.340793460844090e+01 0 0 0 # O +5732 809 2 0.4238 2.588215554701431e+01 2.102565006082769e+01 3.279300737216185e+01 0 0 0 # H1 +5733 809 3 0.4238 2.492012251043373e+01 2.010185891506187e+01 3.373518510381404e+01 0 0 0 # H2 +5734 810 1 -0.8476 2.229078163365813e+01 1.814342979198147e+01 2.512290873677416e+01 0 0 0 # O +5735 810 2 0.4238 2.283194949861055e+01 1.732426711396034e+01 2.531291658874239e+01 0 0 0 # H1 +5736 810 3 0.4238 2.132776764993624e+01 1.789178100357498e+01 2.502662744419669e+01 0 0 0 # H2 +5737 811 1 -0.8476 2.420986374054866e+01 1.012096395940708e-01 2.493927808210223e+01 0 1 0 # O +5738 811 2 0.4238 2.370282846358398e+01 3.599324780958184e+01 2.449393421023663e+01 0 0 0 # H1 +5739 811 3 0.4238 2.360308263048344e+01 8.829415128602662e-01 2.508317099931133e+01 0 1 0 # H2 +5740 812 1 -0.8476 2.540912723161874e+01 4.600934892129303e+00 2.719386790210920e+01 0 0 0 # O +5741 812 2 0.4238 2.480391992252039e+01 5.273056969022161e+00 2.762044645046159e+01 0 0 0 # H1 +5742 812 3 0.4238 2.635773929822177e+01 4.906103674414296e+00 2.727753623815933e+01 0 0 0 # H2 +5743 813 1 -0.8476 2.578268532943979e+01 3.398364576970852e+01 4.442187024729383e+01 0 0 0 # O +5744 813 2 0.4238 2.507102352456279e+01 3.436224859753526e+01 4.501363929375526e+01 0 0 0 # H1 +5745 813 3 0.4238 2.663944733210677e+01 3.447650898872332e+01 4.457365280604848e+01 0 0 0 # H2 +5746 814 1 -0.8476 2.507985327792742e+01 3.287588171187074e+01 2.495948716006007e+01 0 0 0 # O +5747 814 2 0.4238 2.549788029461381e+01 3.198381947458192e+01 2.478781421968408e+01 0 0 0 # H1 +5748 814 3 0.4238 2.578513336294503e+01 3.358443385449202e+01 2.493652893983332e+01 0 0 0 # H2 +5749 815 1 -0.8476 3.631019757855582e+01 1.880117765369311e+01 7.028399310903684e+01 0 0 0 # O +5750 815 2 0.4238 3.571910794161693e+01 1.799502518800214e+01 7.031090888942140e+01 0 0 0 # H1 +5751 815 3 0.4238 3.575493649641335e+01 1.962545448415743e+01 7.039465500174629e+01 0 0 0 # H2 +5752 816 1 -0.8476 1.325224103069265e+01 1.601713116906674e+01 6.013232769941106e+01 0 0 0 # O +5753 816 2 0.4238 1.285490977434237e+01 1.619928904281203e+01 5.923291700846219e+01 0 0 0 # H1 +5754 816 3 0.4238 1.419404809916882e+01 1.569943363121695e+01 6.002250544613712e+01 0 0 0 # H2 +5755 817 1 -0.8476 1.673746252336146e+01 2.960258410702138e+01 6.670178223360593e+01 0 0 0 # O +5756 817 2 0.4238 1.664284966799235e+01 2.861468717157264e+01 6.682466939510969e+01 0 0 0 # H1 +5757 817 3 0.4238 1.770749976677378e+01 2.984179208735333e+01 6.665935006998004e+01 0 0 0 # H2 +5758 818 1 -0.8476 2.861624679788943e+01 3.658519836095233e+01 2.524220738867049e+01 0 0 0 # O +5759 818 2 0.4238 2.829934120194905e+01 8.817713575680295e-01 2.503962508089160e+01 0 1 0 # H1 +5760 818 3 0.4238 2.917604516645770e+01 3.659808732545002e+01 2.607073191089130e+01 0 0 0 # H2 +5761 819 1 -0.8476 2.985595040738668e+01 3.638217569286616e+01 6.648304087335555e+01 0 0 0 # O +5762 819 2 0.4238 3.005171933816203e+01 3.573404717093595e+01 6.574710803019238e+01 0 0 0 # H1 +5763 819 3 0.4238 2.990185344370093e+01 6.852846506011442e-01 6.612638008219969e+01 0 1 0 # H2 +5764 820 1 -0.8476 1.182242010666748e+00 3.215419257006719e+01 4.107279865583350e+01 0 0 0 # O +5765 820 2 0.4238 2.127596270326537e+00 3.202447385175043e+01 4.137191654684552e+01 0 0 0 # H1 +5766 820 3 0.4238 7.599249532391107e-01 3.126308165101985e+01 4.090677827813538e+01 0 0 0 # H2 +5767 821 1 -0.8476 1.697519232504176e+01 9.354681939901997e+00 2.963756077501026e+01 0 0 0 # O +5768 821 2 0.4238 1.671285652789047e+01 8.528143392287200e+00 2.913955757678761e+01 0 0 0 # H1 +5769 821 3 0.4238 1.705610730169417e+01 1.011824774445626e+01 2.899692573628236e+01 0 0 0 # H2 +5770 822 1 -0.8476 3.303523340172022e+01 1.540661744119653e+01 6.199223842061335e+01 0 0 0 # O +5771 822 2 0.4238 3.206931175269313e+01 1.556497817035374e+01 6.178751799846817e+01 0 0 0 # H1 +5772 822 3 0.4238 3.329882909225118e+01 1.594469267069280e+01 6.279285415935566e+01 0 0 0 # H2 +5773 823 1 -0.8476 2.845372988031388e+01 3.438160645358907e+01 7.020501606632891e+01 0 0 0 # O +5774 823 2 0.4238 2.901083232300054e+01 3.355876429144115e+01 7.031709127029124e+01 0 0 0 # H1 +5775 823 3 0.4238 2.808146009634919e+01 3.440826571371774e+01 6.927727812154338e+01 0 0 0 # H2 +5776 824 1 -0.8476 2.887408247477876e+01 2.050647806000808e+01 3.380613382304705e+01 0 0 0 # O +5777 824 2 0.4238 2.925136619482821e+01 2.007186625622123e+01 3.462391300244112e+01 0 0 0 # H1 +5778 824 3 0.4238 2.794875979083090e+01 2.016398453305413e+01 3.364343986881210e+01 0 0 0 # H2 +5779 825 1 -0.8476 2.693635236206879e+01 8.342621139176044e+00 7.010649161270477e+01 0 0 0 # O +5780 825 2 0.4238 2.743666343809722e+01 7.503924767077173e+00 7.032159724524925e+01 0 0 0 # H1 +5781 825 3 0.4238 2.755133879383803e+01 9.127177223625365e+00 7.018559058539124e+01 0 0 0 # H2 +5782 826 1 -0.8476 1.669299188363292e+01 2.932891024910865e+01 4.790917368265713e+01 0 0 0 # O +5783 826 2 0.4238 1.744932597846496e+01 2.877019666945574e+01 4.756889280190644e+01 0 0 0 # H1 +5784 826 3 0.4238 1.586426682596598e+01 2.877171692727805e+01 4.796155290724579e+01 0 0 0 # H2 +5785 827 1 -0.8476 3.113143989000797e+00 8.174460615636453e-01 4.245380675787725e+01 0 0 0 # O +5786 827 2 0.4238 3.023390717348342e+00 9.174107232816139e-01 4.146287555739755e+01 0 0 0 # H1 +5787 827 3 0.4238 3.903281019461962e+00 1.341625146661673e+00 4.277147479538925e+01 0 0 0 # H2 +5788 828 1 -0.8476 3.028118003211437e+01 9.371768927896502e+00 3.729455927374598e+01 0 0 0 # O +5789 828 2 0.4238 3.040947949407694e+01 9.718396540640654e+00 3.822374266540255e+01 0 0 0 # H1 +5790 828 3 0.4238 2.950242033352319e+01 8.744689165824207e+00 3.727731019876092e+01 0 0 0 # H2 +5791 829 1 -0.8476 1.244142714340329e+00 2.049937200801861e+01 6.400824489370859e+01 0 0 0 # O +5792 829 2 0.4238 1.925369954441996e+00 2.080826241718076e+01 6.334453609028448e+01 0 0 0 # H1 +5793 829 3 0.4238 3.606234816457554e-01 2.039016498084801e+01 6.355276624187992e+01 0 0 0 # H2 +5794 830 1 -0.8476 3.431479553654282e+01 2.417555009185724e+01 3.765011119941055e+01 0 0 0 # O +5795 830 2 0.4238 3.360972364900546e+01 2.370935348204872e+01 3.818445898801413e+01 0 0 0 # H1 +5796 830 3 0.4238 3.511637120958096e+01 2.358340961602182e+01 3.756741113148124e+01 0 0 0 # H2 +5797 831 1 -0.8476 1.480525614089241e-01 2.683072435849735e+01 7.019802691824331e+01 0 0 0 # O +5798 831 2 0.4238 8.667746898922162e-01 2.742754562017023e+01 6.984132523195015e+01 0 0 0 # H1 +5799 831 3 0.4238 5.631157172971371e-01 2.607651568660400e+01 7.070683440775377e+01 0 0 0 # H2 +5800 832 1 -0.8476 1.660395839425665e+01 3.369950155032862e+01 4.023355878646805e+01 0 0 0 # O +5801 832 2 0.4238 1.759144310604519e+01 3.374504339653752e+01 4.008258492723714e+01 0 0 0 # H1 +5802 832 3 0.4238 1.639223089978093e+01 3.291821869650595e+01 4.082072298085194e+01 0 0 0 # H2 +5803 833 1 -0.8476 2.860224179774961e+01 1.050147752040202e+01 7.039395271511887e+01 0 0 0 # O +5804 833 2 0.4238 2.938780310847278e+01 1.109439743144667e+01 7.057096291901438e+01 0 0 0 # H1 +5805 833 3 0.4238 2.781104722370410e+01 1.106117199607824e+01 7.014748477704997e+01 0 0 0 # H2 +5806 834 1 -0.8476 2.937990023205184e+01 9.824890381834759e+00 5.259769848943826e+01 0 0 0 # O +5807 834 2 0.4238 2.954888408110702e+01 9.153135646735850e+00 5.187646119421602e+01 0 0 0 # H1 +5808 834 3 0.4238 2.928930528880321e+01 1.073423469842829e+01 5.219164594282086e+01 0 0 0 # H2 +5809 835 1 -0.8476 7.156256834522972e+00 2.707643595031527e+01 3.121659452562215e+01 0 0 0 # O +5810 835 2 0.4238 6.163115171373325e+00 2.695956968234232e+01 3.121885818033900e+01 0 0 0 # H1 +5811 835 3 0.4238 7.392654792193770e+00 2.790984796192588e+01 3.071706111118239e+01 0 0 0 # H2 +5812 836 1 -0.8476 2.888064326003973e+01 2.821800678526744e+00 5.532781578352944e+01 0 0 0 # O +5813 836 2 0.4238 2.878679179922894e+01 2.087314856951407e+00 5.465571780225682e+01 0 0 0 # H1 +5814 836 3 0.4238 2.797399633338189e+01 3.156854484001787e+00 5.558418175055917e+01 0 0 0 # H2 +5815 837 1 -0.8476 1.962537949545485e+01 1.667912729885715e+01 6.307371234015579e+01 0 0 0 # O +5816 837 2 0.4238 2.024721083829844e+01 1.714275008404918e+01 6.244254443405841e+01 0 0 0 # H1 +5817 837 3 0.4238 1.869060480833916e+01 1.699636411463642e+01 6.291386767970126e+01 0 0 0 # H2 +5818 838 1 -0.8476 3.226939759199781e+01 2.865323473680048e+01 2.512445860517292e+01 0 0 0 # O +5819 838 2 0.4238 3.148018117252508e+01 2.922746212633191e+01 2.490675795521625e+01 0 0 0 # H1 +5820 838 3 0.4238 3.309869686357231e+01 2.907254412704643e+01 2.475508673922246e+01 0 0 0 # H2 +5821 839 1 -0.8476 2.138442016644058e+01 1.632252932505658e+01 3.735448203153465e+01 0 0 0 # O +5822 839 2 0.4238 2.228821860445047e+01 1.675039617171553e+01 3.734602745797671e+01 0 0 0 # H1 +5823 839 3 0.4238 2.148269162902055e+01 1.533894430986222e+01 3.750579749795581e+01 0 0 0 # H2 +5824 840 1 -0.8476 1.443451917392181e+01 1.935163969875724e+01 2.927773451278193e+01 0 0 0 # O +5825 840 2 0.4238 1.365583283727105e+01 1.997621269539413e+01 2.921815795290452e+01 0 0 0 # H1 +5826 840 3 0.4238 1.419743802386454e+01 1.848124533187673e+01 2.884622625177837e+01 0 0 0 # H2 +5827 841 1 -0.8476 1.807308936816337e+01 2.800077288779239e+01 4.175208958773256e+01 0 0 0 # O +5828 841 2 0.4238 1.707761021836534e+01 2.804744517384432e+01 4.183477081191502e+01 0 0 0 # H1 +5829 841 3 0.4238 1.849432778106556e+01 2.841197740918590e+01 4.256045971451956e+01 0 0 0 # H2 +5830 842 1 -0.8476 3.051342008821161e+01 2.342365827551820e+00 2.468599853294595e+01 0 0 0 # O +5831 842 2 0.4238 3.132466668251281e+01 2.925153958170239e+00 2.463877384451449e+01 0 0 0 # H1 +5832 842 3 0.4238 3.061694814884395e+01 1.575056801575926e+00 2.405313835098008e+01 0 0 0 # H2 +5833 843 1 -0.8476 9.195784192004496e+00 3.645762330489687e+01 3.826339138422217e+01 0 0 0 # O +5834 843 2 0.4238 1.001183881943668e+01 2.422526399574919e-01 3.866605294235605e+01 0 1 0 # H1 +5835 843 3 0.4238 9.323709717786743e+00 3.546819010953913e+01 3.819519941527964e+01 0 0 0 # H2 +5836 844 1 -0.8476 2.069978942060774e+01 5.950362601873159e+00 4.264309251930288e+01 0 0 0 # O +5837 844 2 0.4238 1.975573872113863e+01 6.042685971556031e+00 4.232648884421127e+01 0 0 0 # H1 +5838 844 3 0.4238 2.132537903454266e+01 6.165866375752525e+00 4.189329990045965e+01 0 0 0 # H2 +5839 845 1 -0.8476 3.350411013094027e+01 3.431772269697796e+01 5.152438932579906e+01 0 0 0 # O +5840 845 2 0.4238 3.383536489191509e+01 3.501760429101054e+01 5.089159452985961e+01 0 0 0 # H1 +5841 845 3 0.4238 3.267655814987223e+01 3.389706111135310e+01 5.115264376573084e+01 0 0 0 # H2 +5842 846 1 -0.8476 6.861310632837249e+00 6.086163481223747e+00 3.543206669301404e+01 0 0 0 # O +5843 846 2 0.4238 7.047614549433210e+00 5.505140172075733e+00 3.622433935809701e+01 0 0 0 # H1 +5844 846 3 0.4238 5.968076274019334e+00 5.850951133527913e+00 3.504892084655072e+01 0 0 0 # H2 +5845 847 1 -0.8476 1.630104994275126e+01 6.054334088901633e+00 4.458116250674271e+01 0 0 0 # O +5846 847 2 0.4238 1.582062072483664e+01 6.760385494027561e+00 4.406090065530014e+01 0 0 0 # H1 +5847 847 3 0.4238 1.567569522239869e+01 5.647344269812388e+00 4.524695825017926e+01 0 0 0 # H2 +5848 848 1 -0.8476 2.668966984139582e+01 1.326631956720838e+01 4.345676467859210e+01 0 0 0 # O +5849 848 2 0.4238 2.763549619533790e+01 1.317688641402544e+01 4.314466303972065e+01 0 0 0 # H1 +5850 848 3 0.4238 2.658021381994872e+01 1.413220751520914e+01 4.394487394208068e+01 0 0 0 # H2 +5851 849 1 -0.8476 7.883140545542470e+00 1.429441750661040e+01 3.639879784317615e+01 0 0 0 # O +5852 849 2 0.4238 7.693893678365427e+00 1.355130103046510e+01 3.575695928042362e+01 0 0 0 # H1 +5853 849 3 0.4238 8.863166972985159e+00 1.432345249511830e+01 3.659551688998469e+01 0 0 0 # H2 +5854 850 1 -0.8476 9.406263991182506e+00 1.177760227243964e+01 5.998853419529706e+01 0 0 0 # O +5855 850 2 0.4238 9.139908774250165e+00 1.142394947046667e+01 6.088518229452411e+01 0 0 0 # H1 +5856 850 3 0.4238 8.588460599865813e+00 1.192676698996858e+01 5.943270983713301e+01 0 0 0 # H2 +5857 851 1 -0.8476 2.473170354123548e+00 2.564445563676759e+01 3.164865392987535e+01 0 0 0 # O +5858 851 2 0.4238 1.610943959161783e+00 2.545936868904539e+01 3.117716513401054e+01 0 0 0 # H1 +5859 851 3 0.4238 2.359060714594509e+00 2.548070816349223e+01 3.262853095057813e+01 0 0 0 # H2 +5860 852 1 -0.8476 9.407104747522476e+00 1.415885098706030e+01 4.794779441792603e+01 0 0 0 # O +5861 852 2 0.4238 9.383870112623374e+00 1.316165008872990e+01 4.801881364037975e+01 0 0 0 # H1 +5862 852 3 0.4238 1.008921626227903e+01 1.442879908540992e+01 4.726820254546540e+01 0 0 0 # H2 +5863 853 1 -0.8476 2.746875468199721e+01 1.757892374794981e+01 3.104406735417821e+01 0 0 0 # O +5864 853 2 0.4238 2.818517536279581e+01 1.690529447134986e+01 3.086252339662461e+01 0 0 0 # H1 +5865 853 3 0.4238 2.767299459277083e+01 1.842405885246585e+01 3.055007756147920e+01 0 0 0 # H2 +5866 854 1 -0.8476 2.312334862109700e+01 3.431001226341597e+01 3.315177307250197e+01 0 0 0 # O +5867 854 2 0.4238 2.378627271041203e+01 3.366638163853064e+01 3.353421845701218e+01 0 0 0 # H1 +5868 854 3 0.4238 2.331203217424536e+01 3.522857835804250e+01 3.349908855760287e+01 0 0 0 # H2 +5869 855 1 -0.8476 1.379409979308872e+01 8.766720058391581e+00 5.198830083794164e+01 0 0 0 # O +5870 855 2 0.4238 1.393340851921724e+01 9.376646228711266e+00 5.120818779268237e+01 0 0 0 # H1 +5871 855 3 0.4238 1.354014661261458e+01 7.857242006505824e+00 5.165913420722545e+01 0 0 0 # H2 +5872 856 1 -0.8476 3.639656109059321e+01 1.625504988539928e+01 4.163380700308246e+01 0 0 0 # O +5873 856 2 0.4238 3.575656994451080e+01 1.644257573287470e+01 4.237895035578206e+01 0 0 0 # H1 +5874 856 3 0.4238 5.208695903410592e-01 1.691060850058355e+01 4.166937989583675e+01 1 0 0 # H2 +5875 857 1 -0.8476 1.636571272865561e+01 8.576970407573910e+00 5.586888343524364e+01 0 0 0 # O +5876 857 2 0.4238 1.638720359712756e+01 9.139438389664070e+00 5.504234781594070e+01 0 0 0 # H1 +5877 857 3 0.4238 1.697359253779413e+01 7.791395691415669e+00 5.575335110734863e+01 0 0 0 # H2 +5878 858 1 -0.8476 4.785545662033476e+00 3.229472165410418e+01 4.974113040419893e+01 0 0 0 # O +5879 858 2 0.4238 4.371627064287671e+00 3.260740349476089e+01 4.888620661928257e+01 0 0 0 # H1 +5880 858 3 0.4238 4.983626593339424e+00 3.131661618094402e+01 4.967735861059626e+01 0 0 0 # H2 +5881 859 1 -0.8476 2.443200766553426e+01 3.611636935159732e+01 6.265763164507761e+01 0 0 0 # O +5882 859 2 0.4238 2.352844893388417e+01 3.600159267285072e+01 6.307042837785104e+01 0 0 0 # H1 +5883 859 3 0.4238 2.504784571189717e+01 3.654643510088307e+01 6.331776811588211e+01 0 0 0 # H2 +5884 860 1 -0.8476 2.196334155098799e+01 1.835723330401905e+01 4.495003093511232e+01 0 0 0 # O +5885 860 2 0.4238 2.166706335944941e+01 1.869539654373085e+01 4.405680192616655e+01 0 0 0 # H1 +5886 860 3 0.4238 2.287652969541127e+01 1.795782645193770e+01 4.486906932567054e+01 0 0 0 # H2 +5887 861 1 -0.8476 2.661462916245406e+01 2.175191812597221e+00 2.516937074571577e+01 0 0 0 # O +5888 861 2 0.4238 2.715193368689804e+01 3.017474850882359e+00 2.521245608275106e+01 0 0 0 # H1 +5889 861 3 0.4238 2.584683956405673e+01 2.301391057020345e+00 2.454122578164496e+01 0 0 0 # H2 +5890 862 1 -0.8476 7.829878989936089e+00 9.114918744738135e+00 3.298875723248015e+01 0 0 0 # O +5891 862 2 0.4238 7.530239652895768e+00 9.769440465380125e+00 3.229463130907123e+01 0 0 0 # H1 +5892 862 3 0.4238 7.462264372132045e+00 8.209999833433924e+00 3.277434066177355e+01 0 0 0 # H2 +5893 863 1 -0.8476 1.243818692373359e+01 2.177225851917705e+01 3.800360212791705e+01 0 0 0 # O +5894 863 2 0.4238 1.295028918237162e+01 2.096314155779696e+01 3.829182812812204e+01 0 0 0 # H1 +5895 863 3 0.4238 1.307464097466813e+01 2.246962732945684e+01 3.767406276977898e+01 0 0 0 # H2 +5896 864 1 -0.8476 6.567892080802508e-01 7.325849968183777e+00 3.900273044744234e+01 0 0 0 # O +5897 864 2 0.4238 2.133784977471451e-01 8.222039323626932e+00 3.898773764455218e+01 0 0 0 # H1 +5898 864 3 0.4238 1.047523038929458e+00 7.162415734741414e+00 3.990860545304744e+01 0 0 0 # H2 +5899 865 1 -0.8476 1.420208637226050e+01 2.544367189943618e+01 4.941483758521555e+01 0 0 0 # O +5900 865 2 0.4238 1.495631837128285e+01 2.496116910892033e+01 4.896950809507920e+01 0 0 0 # H1 +5901 865 3 0.4238 1.336247889998584e+01 2.490865915219451e+01 4.932095543197349e+01 0 0 0 # H2 +5902 866 1 -0.8476 8.157590729655348e+00 2.308553381959328e+00 3.127368098857846e+01 0 0 0 # O +5903 866 2 0.4238 7.412855627009211e+00 1.925544213076749e+00 3.072717681635771e+01 0 0 0 # H1 +5904 866 3 0.4238 9.033896937212619e+00 1.988022866399023e+00 3.091404113858855e+01 0 0 0 # H2 +5905 867 1 -0.8476 4.267448594306095e+00 3.248162562500406e+01 2.477376993258954e+01 0 0 0 # O +5906 867 2 0.4238 3.979660369818088e+00 3.177666178196253e+01 2.412554378789919e+01 0 0 0 # H1 +5907 867 3 0.4238 5.254318697654564e+00 3.262312466311727e+01 2.469593271182224e+01 0 0 0 # H2 +5908 868 1 -0.8476 5.109174750356294e+00 2.957017603757997e+01 4.942152558393536e+01 0 0 0 # O +5909 868 2 0.4238 5.125506096450780e+00 2.874360308873792e+01 4.998411209481080e+01 0 0 0 # H1 +5910 868 3 0.4238 4.525813754830380e+00 2.941876777228791e+01 4.862355401868319e+01 0 0 0 # H2 +5911 869 1 -0.8476 3.631957305386411e+00 2.944209753046679e+01 3.360367710671684e+01 0 0 0 # O +5912 869 2 0.4238 3.936497479559607e+00 2.878054295224866e+01 3.291840777856819e+01 0 0 0 # H1 +5913 869 3 0.4238 4.213700192094307e+00 2.937413884786627e+01 3.441420166654176e+01 0 0 0 # H2 +5914 870 1 -0.8476 2.104081599778365e+01 2.969517031652294e+01 4.379545723900771e+01 0 0 0 # O +5915 870 2 0.4238 2.134518211906066e+01 2.876913583189839e+01 4.357226538178664e+01 0 0 0 # H1 +5916 870 3 0.4238 2.007100433863970e+01 2.979044193905050e+01 4.357099817815018e+01 0 0 0 # H2 +5917 871 1 -0.8476 4.518221949663246e+00 8.479655383996185e-01 6.380675258901185e+01 0 0 0 # O +5918 871 2 0.4238 5.135597902565339e+00 8.230914153161281e-02 6.398733618464071e+01 0 0 0 # H1 +5919 871 3 0.4238 4.894575918571400e+00 1.681931495751849e+00 6.421030145893313e+01 0 0 0 # H2 +5920 872 1 -0.8476 3.230449762667111e+01 3.953024237114527e+00 2.894717584937209e+01 0 0 0 # O +5921 872 2 0.4238 3.134690606324950e+01 4.197811216753419e+00 2.909913293943788e+01 0 0 0 # H1 +5922 872 3 0.4238 3.278564998610597e+01 4.728006189788646e+00 2.853743373039312e+01 0 0 0 # H2 +5923 873 1 -0.8476 1.630542374983606e+01 1.902922706322270e-01 5.373036036181131e+01 0 1 0 # O +5924 873 2 0.4238 1.555205149002166e+01 3.537265672643975e-02 5.436944046374908e+01 0 1 0 # H1 +5925 873 3 0.4238 1.701933799708547e+01 3.613731216099259e+01 5.388485132019402e+01 0 0 0 # H2 +5926 874 1 -0.8476 2.892089980215775e+01 3.215420870897873e+01 6.110788518867003e+01 0 0 0 # O +5927 874 2 0.4238 2.932574468366554e+01 3.184592307049242e+01 6.196873000194532e+01 0 0 0 # H1 +5928 874 3 0.4238 2.796139551178172e+01 3.187483537665048e+01 6.107189545635608e+01 0 0 0 # H2 +5929 875 1 -0.8476 3.545374074283568e+01 2.881119939668862e+01 3.260943413811672e+01 0 0 0 # O +5930 875 2 0.4238 3.598805600097810e+01 2.888647294912357e+01 3.176751115827794e+01 0 0 0 # H1 +5931 875 3 0.4238 3.558908692275300e+01 2.790507588134437e+01 3.301020189068257e+01 0 0 0 # H2 +5932 876 1 -0.8476 1.007626119646724e+01 2.583080846194892e+00 5.779169900001368e+01 0 0 0 # O +5933 876 2 0.4238 9.968746670829717e+00 3.546799187390601e+00 5.754740262175003e+01 0 0 0 # H1 +5934 876 3 0.4238 9.842935945636482e+00 2.455564567584911e+00 5.875569695585435e+01 0 0 0 # H2 +5935 877 1 -0.8476 2.127771072153801e+01 3.789015310691589e+00 6.780314388412660e+01 0 0 0 # O +5936 877 2 0.4238 2.058630937944085e+01 4.464369780529696e+00 6.754652405644019e+01 0 0 0 # H1 +5937 877 3 0.4238 2.131743855377998e+01 3.071803630181571e+00 6.710742676225070e+01 0 0 0 # H2 +5938 878 1 -0.8476 2.366648373311596e+00 1.985019415764579e+01 4.062759441885430e+01 0 0 0 # O +5939 878 2 0.4238 2.092688095563821e+00 2.071883913289233e+01 4.104038358130079e+01 0 0 0 # H1 +5940 878 3 0.4238 2.585698146685361e+00 1.999416512706805e+01 3.966256448533591e+01 0 0 0 # H2 +5941 879 1 -0.8476 1.120852931647206e+01 3.147147099732086e+01 6.530686897439230e+01 0 0 0 # O +5942 879 2 0.4238 1.027522302409904e+01 3.181724658517224e+01 6.521006082949054e+01 0 0 0 # H1 +5943 879 3 0.4238 1.156526602248621e+01 3.172237073079410e+01 6.620674755108266e+01 0 0 0 # H2 +5944 880 1 -0.8476 1.073238850935877e+00 2.934832456573468e+01 3.427956172246496e+01 0 0 0 # O +5945 880 2 0.4238 1.994899034354916e+00 2.919479899045959e+01 3.392323936408236e+01 0 0 0 # H1 +5946 880 3 0.4238 4.311434567132110e-01 2.943302144538260e+01 3.351763445558808e+01 0 0 0 # H2 +5947 881 1 -0.8476 3.560386957517136e+01 3.084703655082708e+01 3.876283132786143e+01 0 0 0 # O +5948 881 2 0.4238 3.599878952919005e+01 3.098242991596118e+01 3.785415091468422e+01 0 0 0 # H1 +5949 881 3 0.4238 3.558879475286059e+01 3.171856440696190e+01 3.925293863302158e+01 0 0 0 # H2 +5950 882 1 -0.8476 8.378964319097326e+00 2.020359351841750e+01 6.326441096277609e+01 0 0 0 # O +5951 882 2 0.4238 7.953758151529343e+00 1.991263051340781e+01 6.412146023576756e+01 0 0 0 # H1 +5952 882 3 0.4238 7.827926656028094e+00 1.988391138012663e+01 6.249359708655837e+01 0 0 0 # H2 +5953 883 1 -0.8476 3.170538767771199e+01 2.512686411986101e+01 3.633857119632084e+01 0 0 0 # O +5954 883 2 0.4238 3.100462139974494e+01 2.448596512820017e+01 3.665188945479105e+01 0 0 0 # H1 +5955 883 3 0.4238 3.143007825610835e+01 2.606032858619862e+01 3.656844515047788e+01 0 0 0 # H2 +5956 884 1 -0.8476 2.422977158171514e+01 7.654846927854710e+00 2.498061967670185e+01 0 0 0 # O +5957 884 2 0.4238 2.332244511208090e+01 7.236353236698970e+00 2.494043357986223e+01 0 0 0 # H1 +5958 884 3 0.4238 2.492838738772262e+01 6.945921566113246e+00 2.488390360146823e+01 0 0 0 # H2 +5959 885 1 -0.8476 1.147149642914713e+00 3.590384000104441e+01 2.884288790292898e+01 0 0 0 # O +5960 885 2 0.4238 4.105950125939109e-01 3.570082856256451e+01 2.948807535211917e+01 0 0 0 # H1 +5961 885 3 0.4238 8.764684981853204e-01 3.831914713627249e-02 2.825781754647896e+01 0 1 0 # H2 +5962 886 1 -0.8476 3.550805011852185e+01 2.842061066074683e+00 5.172331486250269e+01 0 0 0 # O +5963 886 2 0.4238 3.474487731120021e+01 2.676956270784443e+00 5.234805551393968e+01 0 0 0 # H1 +5964 886 3 0.4238 3.518817460098790e+01 2.765905828308970e+00 5.077892445647098e+01 0 0 0 # H2 +5965 887 1 -0.8476 3.873132014686369e+00 1.387253092939804e+01 4.242017564947555e+01 0 0 0 # O +5966 887 2 0.4238 4.590353165715078e+00 1.344737781093753e+01 4.186805991770279e+01 0 0 0 # H1 +5967 887 3 0.4238 4.275370395378559e+00 1.425461148046145e+01 4.325216836004936e+01 0 0 0 # H2 +5968 888 1 -0.8476 5.797316987706326e+00 1.824758382617865e+01 2.547189685550821e+01 0 0 0 # O +5969 888 2 0.4238 6.320552284197031e+00 1.791491807999687e+01 2.625646778361384e+01 0 0 0 # H1 +5970 888 3 0.4238 5.168505388222534e+00 1.753370211807508e+01 2.516373765852287e+01 0 0 0 # H2 +5971 889 1 -0.8476 8.495634946737887e+00 1.499698000094712e+01 2.811041674277315e+01 0 0 0 # O +5972 889 2 0.4238 7.559419987174181e+00 1.493910954189034e+01 2.845703724477538e+01 0 0 0 # H1 +5973 889 3 0.4238 8.730965422436357e+00 1.595459653038636e+01 2.794433435250600e+01 0 0 0 # H2 +5974 890 1 -0.8476 3.502535035336946e+00 2.578221915174312e+00 4.566687891844052e+01 0 0 0 # O +5975 890 2 0.4238 3.485883931634609e+00 1.744437215728664e+00 4.621871136178529e+01 0 0 0 # H1 +5976 890 3 0.4238 4.439423607902494e+00 2.762706627236548e+00 4.536989673078504e+01 0 0 0 # H2 +5977 891 1 -0.8476 3.002152291492162e+01 2.360296947576260e+01 5.539727028903739e+01 0 0 0 # O +5978 891 2 0.4238 3.041287473795296e+01 2.429300305445592e+01 5.478842661897592e+01 0 0 0 # H1 +5979 891 3 0.4238 2.989511108812825e+01 2.399546605561370e+01 5.630829152207418e+01 0 0 0 # H2 +5980 892 1 -0.8476 3.611708719845674e+01 5.771007348141573e+00 4.861394442029855e+01 0 0 0 # O +5981 892 2 0.4238 3.538223804885742e+01 5.901064742859502e+00 4.794830562557227e+01 0 0 0 # H1 +5982 892 3 0.4238 3.657369902715985e+01 4.898493941428141e+00 4.844010773184030e+01 0 0 0 # H2 +5983 893 1 -0.8476 1.344123854607500e+01 4.038092327183181e+00 5.510818767727535e+01 0 0 0 # O +5984 893 2 0.4238 1.307206340111779e+01 3.951551056732114e+00 5.418286964775304e+01 0 0 0 # H1 +5985 893 3 0.4238 1.437751721881620e+01 3.687383395567517e+00 5.512764596871436e+01 0 0 0 # H2 +5986 894 1 -0.8476 2.087661221104010e+01 3.016503436525961e+01 5.330900235889862e+01 0 0 0 # O +5987 894 2 0.4238 2.124048593021530e+01 2.924453841884121e+01 5.316660728368073e+01 0 0 0 # H1 +5988 894 3 0.4238 2.157855855082101e+01 3.083984713357032e+01 5.308120356985095e+01 0 0 0 # H2 +5989 895 1 -0.8476 1.298236844837959e+01 7.842950620555750e+00 2.911256273619677e+01 0 0 0 # O +5990 895 2 0.4238 1.320767728519050e+01 7.079827539951344e+00 2.971826259413229e+01 0 0 0 # H1 +5991 895 3 0.4238 1.338504492356211e+01 8.684459228496490e+00 2.947271290179901e+01 0 0 0 # H2 +5992 896 1 -0.8476 3.108801760475508e+01 3.507312758089197e+01 3.923062425078542e+01 0 0 0 # O +5993 896 2 0.4238 3.054690662694087e+01 3.589598520894276e+01 3.905713810517747e+01 0 0 0 # H1 +5994 896 3 0.4238 3.101968398236688e+01 3.445759882615986e+01 3.844548217865437e+01 0 0 0 # H2 +5995 897 1 -0.8476 7.098645615394626e+00 2.217851453463156e+01 2.759392008777526e+01 0 0 0 # O +5996 897 2 0.4238 6.612497869817513e+00 2.197364333061774e+01 2.674440176282391e+01 0 0 0 # H1 +5997 897 3 0.4238 6.493296900163673e+00 2.268049614925964e+01 2.821162601563646e+01 0 0 0 # H2 +5998 898 1 -0.8476 2.362297184173174e+01 2.333133319493407e+01 2.819371473616388e+01 0 0 0 # O +5999 898 2 0.4238 2.318306476920207e+01 2.243347461309028e+01 2.821174076015625e+01 0 0 0 # H1 +6000 898 3 0.4238 2.321101741077227e+01 2.391838448523697e+01 2.889060606922744e+01 0 0 0 # H2 +6001 899 1 -0.8476 9.440038869282548e+00 4.944260405593614e+00 5.463491053719248e+01 0 0 0 # O +6002 899 2 0.4238 8.471624131466793e+00 5.059027387111280e+00 5.441356320884355e+01 0 0 0 # H1 +6003 899 3 0.4238 9.618649067673552e+00 5.309363531301061e+00 5.554857968320052e+01 0 0 0 # H2 +6004 900 1 -0.8476 2.347859461843174e+01 9.683978219747424e+00 6.680346927875190e+01 0 0 0 # O +6005 900 2 0.4238 2.263252840607555e+01 9.526259962386785e+00 6.731267466996788e+01 0 0 0 # H1 +6006 900 3 0.4238 2.426206542854235e+01 9.561122559193436e+00 6.741262704954801e+01 0 0 0 # H2 +6007 901 1 -0.8476 3.034304338193671e+00 2.060598118955942e+01 3.562011534964775e+01 0 0 0 # O +6008 901 2 0.4238 3.170733528306754e+00 2.081493384406299e+01 3.465175639009892e+01 0 0 0 # H1 +6009 901 3 0.4238 3.913401381909331e+00 2.064010546068343e+01 3.609552793782384e+01 0 0 0 # H2 +6010 902 1 -0.8476 2.267938283288237e+01 2.774724534013029e+01 3.057602345069075e+01 0 0 0 # O +6011 902 2 0.4238 2.347697959308459e+01 2.834832197188381e+01 3.062641700855814e+01 0 0 0 # H1 +6012 902 3 0.4238 2.215369595344788e+01 2.781922654973656e+01 3.142364673063479e+01 0 0 0 # H2 +6013 903 1 -0.8476 1.469153554938525e+01 1.369783528867597e+00 3.125720886203066e+01 0 0 0 # O +6014 903 2 0.4238 1.413143421583129e+01 1.331093263888520e+00 3.042969288370618e+01 0 0 0 # H1 +6015 903 3 0.4238 1.436512375427615e+01 6.888231587332250e-01 3.191275554013289e+01 0 0 0 # H2 +6016 904 1 -0.8476 2.510650310217513e+01 1.503321380344781e+00 5.761152322946156e+01 0 0 0 # O +6017 904 2 0.4238 2.572804691161201e+01 9.157239463414463e-01 5.709344430652485e+01 0 0 0 # H1 +6018 904 3 0.4238 2.420320713557791e+01 1.076543027297021e+00 5.765522510635218e+01 0 0 0 # H2 +6019 905 1 -0.8476 1.977683098252455e+01 1.415892158971486e+00 3.657054527562427e+01 0 0 0 # O +6020 905 2 0.4238 1.964217746510039e+01 4.499879976103421e-01 3.679165790308960e+01 0 0 0 # H1 +6021 905 3 0.4238 1.998598090749159e+01 1.508968084517746e+00 3.559710478373354e+01 0 0 0 # H2 +6022 906 1 -0.8476 2.290325368489649e+01 3.280271181615510e+01 6.977443479166060e+01 0 0 0 # O +6023 906 2 0.4238 2.357860342385856e+01 3.211275468995850e+01 7.003492494706198e+01 0 0 0 # H1 +6024 906 3 0.4238 2.320053286143680e+01 3.369999170901385e+01 7.010078906172355e+01 0 0 0 # H2 +6025 907 1 -0.8476 4.320623300784329e-01 1.893469114230587e+01 4.812232885928862e+01 1 0 0 # O +6026 907 2 0.4238 3.620490138514845e+01 1.847093724835188e+01 4.789824688629688e+01 0 0 0 # H1 +6027 907 3 0.4238 1.126634293140920e+00 1.825529757980156e+01 4.835894542457101e+01 1 0 0 # H2 +6028 908 1 -0.8476 3.547376140551273e+01 3.360753205211069e+01 4.918164629366582e+01 0 0 0 # O +6029 908 2 0.4238 3.498301216568623e+01 3.438766965289797e+01 4.956964593310844e+01 0 0 0 # H1 +6030 908 3 0.4238 3.629920091605230e+01 3.392997508254645e+01 4.871831777069968e+01 0 0 0 # H2 +6031 909 1 -0.8476 8.904575621676823e+00 1.046941373628242e+01 6.243589135430866e+01 0 0 0 # O +6032 909 2 0.4238 8.998622359646935e+00 9.473854781981887e+00 6.243260445565485e+01 0 0 0 # H1 +6033 909 3 0.4238 7.968209324616841e+00 1.071492243498404e+01 6.268676354823571e+01 0 0 0 # H2 +6034 910 1 -0.8476 1.315231866295021e+01 2.189165208839909e+01 6.765781384134236e+01 0 0 0 # O +6035 910 2 0.4238 1.314812227064371e+01 2.089995486214124e+01 6.752931428247363e+01 0 0 0 # H1 +6036 910 3 0.4238 1.401866612415357e+01 2.226680193772876e+01 6.732812034752548e+01 0 0 0 # H2 +6037 911 1 -0.8476 3.463273849351857e+01 3.009916953456131e+01 2.485134944957246e+01 0 0 0 # O +6038 911 2 0.4238 3.450669515041066e+01 3.055333747150498e+01 2.573330057100554e+01 0 0 0 # H1 +6039 911 3 0.4238 3.446611901088930e+01 3.075274104615930e+01 2.411305720109274e+01 0 0 0 # H2 +6040 912 1 -0.8476 1.964000843270443e+01 2.790692406892195e+01 2.773254889830303e+01 0 0 0 # O +6041 912 2 0.4238 2.049602279847866e+01 2.826298771389288e+01 2.810731711889930e+01 0 0 0 # H1 +6042 912 3 0.4238 1.970512149067898e+01 2.691351122810338e+01 2.763829153774348e+01 0 0 0 # H2 +6043 913 1 -0.8476 7.801105129109777e+00 1.456450790506599e+01 6.215440409981267e+01 0 0 0 # O +6044 913 2 0.4238 7.281317109741166e+00 1.438959154577295e+01 6.131821159966488e+01 0 0 0 # H1 +6045 913 3 0.4238 8.539430978477705e+00 1.521002546259708e+01 6.195901926803906e+01 0 0 0 # H2 +6046 914 1 -0.8476 2.383617175767561e+01 3.087780587902762e+01 2.753375164919752e+01 0 0 0 # O +6047 914 2 0.4238 2.364118830250254e+01 3.039743479973138e+01 2.667863862418062e+01 0 0 0 # H1 +6048 914 3 0.4238 2.375842951251991e+01 3.186395683522830e+01 2.738727421777252e+01 0 0 0 # H2 +6049 915 1 -0.8476 3.315428365623314e+01 1.718198466519140e+01 6.674063574984949e+01 0 0 0 # O +6050 915 2 0.4238 3.217818876910836e+01 1.717456391425823e+01 6.652343329572517e+01 0 0 0 # H1 +6051 915 3 0.4238 3.340400834967429e+01 1.632029650322665e+01 6.718236450061706e+01 0 0 0 # H2 +6052 916 1 -0.8476 4.890318337850595e+00 1.715044496127231e+01 5.179539262768440e+01 0 0 0 # O +6053 916 2 0.4238 4.720034856363364e+00 1.807291204462101e+01 5.144890850918491e+01 0 0 0 # H1 +6054 916 3 0.4238 4.500362425050427e+00 1.706138931840553e+01 5.271190596907960e+01 0 0 0 # H2 +6055 917 1 -0.8476 3.326749009446090e+01 2.247626242252088e+01 5.715483566119568e+01 0 0 0 # O +6056 917 2 0.4238 3.236364437141363e+01 2.207674631598804e+01 5.730794676476415e+01 0 0 0 # H1 +6057 917 3 0.4238 3.396638330149501e+01 2.188180782175123e+01 5.755253558686370e+01 0 0 0 # H2 +6058 918 1 -0.8476 3.103142598999496e+01 1.320534136326368e+00 3.640512511288020e+01 0 0 0 # O +6059 918 2 0.4238 3.068467427305979e+01 2.151043487614884e+00 3.684102726157990e+01 0 0 0 # H1 +6060 918 3 0.4238 3.028109372312859e+01 6.713261697414928e-01 3.628053088752154e+01 0 0 0 # H2 +6061 919 1 -0.8476 2.245001612384312e+01 2.616566896839499e+01 5.836263068732897e+01 0 0 0 # O +6062 919 2 0.4238 2.192521805650954e+01 2.541745247395700e+01 5.795673390386722e+01 0 0 0 # H1 +6063 919 3 0.4238 2.188134215721878e+01 2.664889387439760e+01 5.902828588322178e+01 0 0 0 # H2 +6064 920 1 -0.8476 2.728987983871140e+01 1.573110864193284e+01 3.838119045838001e+01 0 0 0 # O +6065 920 2 0.4238 2.793206628993054e+01 1.517246280501426e+01 3.890607578347126e+01 0 0 0 # H1 +6066 920 3 0.4238 2.646103841808580e+01 1.520256929695385e+01 3.819772037421063e+01 0 0 0 # H2 +6067 921 1 -0.8476 1.824703349654364e+01 1.762684466836750e+01 5.556874712108969e+01 0 0 0 # O +6068 921 2 0.4238 1.903571856611035e+01 1.772873627017996e+01 5.617503680501105e+01 0 0 0 # H1 +6069 921 3 0.4238 1.843506204537393e+01 1.808126987774008e+01 5.469803694513728e+01 0 0 0 # H2 +6070 922 1 -0.8476 2.567163798651022e+01 2.899794915778184e+01 3.320965412151255e+01 0 0 0 # O +6071 922 2 0.4238 2.645212095837198e+01 2.867923386928487e+01 3.267182503529467e+01 0 0 0 # H1 +6072 922 3 0.4238 2.512301803991023e+01 2.962788601453873e+01 3.265993697946388e+01 0 0 0 # H2 +6073 923 1 -0.8476 1.488095462254368e+01 1.429025568987963e+01 2.497822870170984e+01 0 0 0 # O +6074 923 2 0.4238 1.481918487252589e+01 1.524180987114443e+01 2.467702717879695e+01 0 0 0 # H1 +6075 923 3 0.4238 1.523311317577709e+01 1.425893349065828e+01 2.591364117147203e+01 0 0 0 # H2 +6076 924 1 -0.8476 2.495786501406686e+01 2.518389065520320e+01 3.994508703363675e+01 0 0 0 # O +6077 924 2 0.4238 2.540167031531574e+01 2.437566768198005e+01 3.955803963459905e+01 0 0 0 # H1 +6078 924 3 0.4238 2.454298619276399e+01 2.494768108391030e+01 4.082376434089163e+01 0 0 0 # H2 +6079 925 1 -0.8476 9.624498679714806e+00 1.594688404000528e+01 7.013583396668129e+01 0 0 0 # O +6080 925 2 0.4238 9.125372772088880e+00 1.646680798838886e+01 7.082904795809037e+01 0 0 0 # H1 +6081 925 3 0.4238 9.798044555726186e+00 1.653028803641178e+01 6.934241426365486e+01 0 0 0 # H2 +6082 926 1 -0.8476 2.227393254197170e+01 2.785359445845991e+01 3.928898411255652e+01 0 0 0 # O +6083 926 2 0.4238 2.134794645557080e+01 2.781344573514754e+01 3.891357635723617e+01 0 0 0 # H1 +6084 926 3 0.4238 2.229590068729819e+01 2.738600463453542e+01 4.017265276652356e+01 0 0 0 # H2 +6085 927 1 -0.8476 1.005898228271502e+01 3.159770293207500e+01 6.060947881620672e+01 0 0 0 # O +6086 927 2 0.4238 9.306456103848898e+00 3.195395339339460e+01 6.116335891934381e+01 0 0 0 # H1 +6087 927 3 0.4238 9.868636865063891e+00 3.064828010667261e+01 6.035976272317927e+01 0 0 0 # H2 +6088 928 1 -0.8476 3.038965068755974e+01 2.310984014709044e+01 2.791800937506147e+01 0 0 0 # O +6089 928 2 0.4238 2.945108592033151e+01 2.282693980162529e+01 2.772038144097281e+01 0 0 0 # H1 +6090 928 3 0.4238 3.047199988712250e+01 2.409910716413268e+01 2.779733376785019e+01 0 0 0 # H2 +6091 929 1 -0.8476 3.323687599001313e+01 2.694386604715231e+01 6.568202599024907e+01 0 0 0 # O +6092 929 2 0.4238 3.328867283797249e+01 2.616522759131744e+01 6.630735187141691e+01 0 0 0 # H1 +6093 929 3 0.4238 3.306736855518399e+01 2.777982783325709e+01 6.620397266858743e+01 0 0 0 # H2 +6094 930 1 -0.8476 3.688038503709856e+00 6.655865616393408e+00 5.876263144490033e+01 0 0 0 # O +6095 930 2 0.4238 4.326112928355937e+00 6.017232196456028e+00 5.833251330763242e+01 0 0 0 # H1 +6096 930 3 0.4238 2.926496502327325e+00 6.146767055969882e+00 5.916371206039340e+01 0 0 0 # H2 +6097 931 1 -0.8476 6.776975989369206e+00 3.165322707816967e+01 3.680796697073130e+01 0 0 0 # O +6098 931 2 0.4238 7.088820992911173e+00 3.097059430633690e+01 3.614708996036615e+01 0 0 0 # H1 +6099 931 3 0.4238 6.107057234827876e+00 3.123897531925669e+01 3.742408187171409e+01 0 0 0 # H2 +6100 932 1 -0.8476 6.805602357915089e+00 1.179807167939112e+01 4.777372076861774e+01 0 0 0 # O +6101 932 2 0.4238 7.687883534134308e+00 1.132757511385129e+01 4.775936422824898e+01 0 0 0 # H1 +6102 932 3 0.4238 6.783656090148359e+00 1.244199334197136e+01 4.853849292673602e+01 0 0 0 # H2 +6103 933 1 -0.8476 1.296874223366472e+01 1.932780828452335e+01 4.438999533566628e+01 0 0 0 # O +6104 933 2 0.4238 1.209673966170690e+01 1.924233345038152e+01 4.487196916450259e+01 0 0 0 # H1 +6105 933 3 0.4238 1.360614542662029e+01 1.863583875499717e+01 4.472894746074182e+01 0 0 0 # H2 +6106 934 1 -0.8476 2.977848586545776e+01 9.955021717935585e+00 6.785853381458226e+01 0 0 0 # O +6107 934 2 0.4238 2.917841356668402e+01 9.849955141886856e+00 6.865154540698730e+01 0 0 0 # H1 +6108 934 3 0.4238 2.979227226291813e+01 1.091409727392994e+01 6.757573150555717e+01 0 0 0 # H2 +6109 935 1 -0.8476 7.428322032789629e+00 2.931127442176713e+01 3.549342248158214e+01 0 0 0 # O +6110 935 2 0.4238 6.436708863266342e+00 2.933678219703555e+01 3.562009453169423e+01 0 0 0 # H1 +6111 935 3 0.4238 7.673418526855455e+00 2.851434214245025e+01 3.494131752548724e+01 0 0 0 # H2 +6112 936 1 -0.8476 1.585008086631078e+01 1.271293430809436e+01 3.081728375325467e+01 0 0 0 # O +6113 936 2 0.4238 1.510591833101254e+01 1.314674306099247e+01 3.030932184438749e+01 0 0 0 # H1 +6114 936 3 0.4238 1.547300897474814e+01 1.220342474945844e+01 3.159072412659091e+01 0 0 0 # H2 +6115 937 1 -0.8476 1.508742800047617e+01 2.317568115257684e+01 4.328432414332802e+01 0 0 0 # O +6116 937 2 0.4238 1.533016078960892e+01 2.220608622261501e+01 4.325334541156606e+01 0 0 0 # H1 +6117 937 3 0.4238 1.447554197951155e+01 2.334154715378197e+01 4.405767864453046e+01 0 0 0 # H2 +6118 938 1 -0.8476 6.382338574067602e+00 2.803890179947688e+01 4.592702376065439e+01 0 0 0 # O +6119 938 2 0.4238 6.935867735972685e+00 2.869392528098015e+01 4.541268640421229e+01 0 0 0 # H1 +6120 938 3 0.4238 5.517711213888893e+00 2.846708295941426e+01 4.618984239012990e+01 0 0 0 # H2 +6121 939 1 -0.8476 2.501671075722246e+01 3.474522755457014e+00 4.433192675688589e+01 0 0 0 # O +6122 939 2 0.4238 2.449535084327201e+01 4.292357898984110e+00 4.457548935909384e+01 0 0 0 # H1 +6123 939 3 0.4238 2.475082032430226e+01 3.169852139471076e+00 4.341733869939885e+01 0 0 0 # H2 +6124 940 1 -0.8476 2.103343505264894e-01 1.255310401314396e+00 2.710507430967281e+01 1 0 0 # O +6125 940 2 0.4238 3.601452678914104e+01 1.733585879447303e+00 2.740390417458613e+01 0 0 0 # H1 +6126 940 3 0.4238 3.661947960255989e+01 6.595982637448178e-01 2.633283952607790e+01 0 0 0 # H2 +6127 941 1 -0.8476 1.383964126243109e+01 2.324596076303779e+01 6.431580278066386e+01 0 0 0 # O +6128 941 2 0.4238 1.398903939550504e+01 2.228869181927081e+01 6.456341053380531e+01 0 0 0 # H1 +6129 941 3 0.4238 1.394775424235670e+01 2.335543738182644e+01 6.332771387712651e+01 0 0 0 # H2 +6130 942 1 -0.8476 2.522010547567484e+01 3.350599433034441e+01 5.788033840818977e+01 0 0 0 # O +6131 942 2 0.4238 2.568120204129274e+01 3.399098908666675e+01 5.862341530298335e+01 0 0 0 # H1 +6132 942 3 0.4238 2.582573468558787e+01 3.279723742909552e+01 5.751857862672357e+01 0 0 0 # H2 +6133 943 1 -0.8476 2.610256930219752e+01 2.830911015918060e+01 7.030915174464603e+01 0 0 0 # O +6134 943 2 0.4238 2.537570674700446e+01 2.898350231100404e+01 7.043899467398768e+01 0 0 0 # H1 +6135 943 3 0.4238 2.570150765218323e+01 2.739551800716300e+01 7.024212887160679e+01 0 0 0 # H2 +6136 944 1 -0.8476 3.816039025706920e+00 1.373918971785705e+01 4.979295785933235e+01 0 0 0 # O +6137 944 2 0.4238 3.684393513773181e+00 1.333672419461693e+01 5.069887406267050e+01 0 0 0 # H1 +6138 944 3 0.4238 4.783622122855795e+00 1.369229525729257e+01 4.954481060220059e+01 0 0 0 # H2 +6139 945 1 -0.8476 2.294626772169458e+01 2.702446519063147e+01 2.801423334761911e+01 0 0 0 # O +6140 945 2 0.4238 2.282501038669093e+01 2.742708375767769e+01 2.892153052181692e+01 0 0 0 # H1 +6141 945 3 0.4238 2.219595297944275e+01 2.639014003777613e+01 2.782808126072948e+01 0 0 0 # H2 +6142 946 1 -0.8476 2.840388664879498e+01 2.534650290410603e+01 3.114210107934104e+01 0 0 0 # O +6143 946 2 0.4238 2.918225886680436e+01 2.518955270930980e+01 3.053423881544587e+01 0 0 0 # H1 +6144 946 3 0.4238 2.755270213963895e+01 2.523606931175916e+01 3.062899041214093e+01 0 0 0 # H2 +6145 947 1 -0.8476 1.933408890833338e+01 2.410043100343860e+01 3.665426983593694e+01 0 0 0 # O +6146 947 2 0.4238 2.006267277505441e+01 2.433687930465274e+01 3.601142390973351e+01 0 0 0 # H1 +6147 947 3 0.4238 1.972765980959361e+01 2.363773425661994e+01 3.744862919983680e+01 0 0 0 # H2 +6148 948 1 -0.8476 2.257436028934673e+01 3.519796227852299e+01 4.536562864216744e+01 0 0 0 # O +6149 948 2 0.4238 2.194862799200233e+01 3.456866990559247e+01 4.490471277799604e+01 0 0 0 # H1 +6150 948 3 0.4238 2.320721012539183e+01 3.467808663062524e+01 4.593940876244056e+01 0 0 0 # H2 +6151 949 1 -0.8476 1.345494294830888e+01 3.538952263868445e+01 6.534919530643266e+01 0 0 0 # O +6152 949 2 0.4238 1.440882014862343e+01 3.534204351393701e+01 6.505278810753241e+01 0 0 0 # H1 +6153 949 3 0.4238 1.327789620677306e+01 3.628355979561982e+01 6.576071106626843e+01 0 0 0 # H2 +6154 950 1 -0.8476 1.531849782051300e+01 2.736630573917984e+01 2.759647144628784e+01 0 0 0 # O +6155 950 2 0.4238 1.516576096319868e+01 2.746980599194985e+01 2.661364268180667e+01 0 0 0 # H1 +6156 950 3 0.4238 1.444439927169769e+01 2.720421266382614e+01 2.805436967902743e+01 0 0 0 # H2 +6157 951 1 -0.8476 2.709097670637808e+01 2.998647716620997e+01 4.987428689153365e+01 0 0 0 # O +6158 951 2 0.4238 2.702444203158727e+01 2.906983165541184e+01 5.026840283371322e+01 0 0 0 # H1 +6159 951 3 0.4238 2.621328253834536e+01 3.023857197528974e+01 4.946674010684799e+01 0 0 0 # H2 +6160 952 1 -0.8476 2.912939737557830e+01 1.172758847004161e+01 6.445611917251836e+01 0 0 0 # O +6161 952 2 0.4238 2.896324078719859e+01 1.074165923847533e+01 6.447425101751824e+01 0 0 0 # H1 +6162 952 3 0.4238 2.978905866025934e+01 1.194122765931471e+01 6.373556486583536e+01 0 0 0 # H2 +6163 953 1 -0.8476 3.470916487980873e+01 2.087422367942690e+01 7.012925170612162e+01 0 0 0 # O +6164 953 2 0.4238 3.464586210503117e+01 2.049821008422017e+01 6.920480606089615e+01 0 0 0 # H1 +6165 953 3 0.4238 3.397172821790338e+01 2.153442968287917e+01 7.027175930823677e+01 0 0 0 # H2 +6166 954 1 -0.8476 1.580371236403239e+01 1.378014166356817e+01 6.174641098163295e+01 0 0 0 # O +6167 954 2 0.4238 1.480438524390634e+01 1.378800459010858e+01 6.178214074836897e+01 0 0 0 # H1 +6168 954 3 0.4238 1.613850516736958e+01 1.286790747479573e+01 6.198249506944715e+01 0 0 0 # H2 +6169 955 1 -0.8476 7.185730447039525e+00 3.373831382202067e+01 5.278872412291897e+01 0 0 0 # O +6170 955 2 0.4238 8.113956623757185e+00 3.395679733608768e+01 5.308981271789717e+01 0 0 0 # H1 +6171 955 3 0.4238 6.529704487048853e+00 3.405722547910124e+01 5.347276981974495e+01 0 0 0 # H2 +6172 956 1 -0.8476 7.239933798124370e+00 2.803918231151742e+00 5.249306432688162e+01 0 0 0 # O +6173 956 2 0.4238 8.190881271061174e+00 2.511413131367838e+00 5.259372662148865e+01 0 0 0 # H1 +6174 956 3 0.4238 6.648276906066333e+00 1.999842099116329e+00 5.243478122680942e+01 0 0 0 # H2 +6175 957 1 -0.8476 4.543967874826287e+00 2.052156912341847e+01 2.846260501867866e+01 0 0 0 # O +6176 957 2 0.4238 3.581335980346140e+00 2.034501370159699e+01 2.825727301617622e+01 0 0 0 # H1 +6177 957 3 0.4238 5.114818605563890e+00 1.985587480315640e+01 2.798200775753039e+01 0 0 0 # H2 +6178 958 1 -0.8476 2.771570153384494e+01 2.370984815355925e+01 4.160563259587990e+01 0 0 0 # O +6179 958 2 0.4238 2.757033642485517e+01 2.312158998322744e+01 4.240112899779632e+01 0 0 0 # H1 +6180 958 3 0.4238 2.717988775266859e+01 2.336602321646240e+01 4.083447682985737e+01 0 0 0 # H2 +6181 959 1 -0.8476 5.318135201312646e+00 3.360876469911904e+01 3.203612974723185e+01 0 0 0 # O +6182 959 2 0.4238 4.677704898948432e+00 3.290417508152665e+01 3.234173686573389e+01 0 0 0 # H1 +6183 959 3 0.4238 4.828590982230692e+00 3.447130979868393e+01 3.190824066669419e+01 0 0 0 # H2 +6184 960 1 -0.8476 3.465931270763334e+01 1.088922168422025e+01 3.052376212080996e+01 0 0 0 # O +6185 960 2 0.4238 3.447973372811334e+01 1.176997387243678e+01 3.096196318761542e+01 0 0 0 # H1 +6186 960 3 0.4238 3.385567593155101e+01 1.060783160666324e+01 2.999937604502401e+01 0 0 0 # H2 +6187 961 1 -0.8476 2.149013482189129e+01 1.545441233598475e+00 6.620293332746525e+01 0 0 0 # O +6188 961 2 0.4238 2.063872463268590e+01 1.132452988914988e+00 6.587961520583225e+01 0 0 0 # H1 +6189 961 3 0.4238 2.216425406573785e+01 8.273546506165028e-01 6.637587294057246e+01 0 0 0 # H2 +6190 962 1 -0.8476 3.488603723849295e+00 9.592461210722240e+00 3.028524623048538e+01 0 0 0 # O +6191 962 2 0.4238 2.932926785304418e+00 8.764529671970788e+00 3.036104681287275e+01 0 0 0 # H1 +6192 962 3 0.4238 4.291937743127731e+00 9.404144168465310e+00 2.972028219242310e+01 0 0 0 # H2 +6193 963 1 -0.8476 1.642689288056944e+01 2.288497433932392e+01 3.973822576518595e+01 0 0 0 # O +6194 963 2 0.4238 1.589284324647591e+01 2.366076872223029e+01 3.940217923468585e+01 0 0 0 # H1 +6195 963 3 0.4238 1.646319912418693e+01 2.291304297831415e+01 4.073716881182693e+01 0 0 0 # H2 +6196 964 1 -0.8476 2.497043334927156e+01 3.061079357930494e+01 5.909947246277923e+01 0 0 0 # O +6197 964 2 0.4238 2.558413458688205e+01 3.126253555918560e+01 5.954511402597775e+01 0 0 0 # H1 +6198 964 3 0.4238 2.513571801781560e+01 2.969442978232082e+01 5.946409773391426e+01 0 0 0 # H2 +6199 965 1 -0.8476 2.286404476961814e+01 2.429621437272708e+01 5.232900080856716e+01 0 0 0 # O +6200 965 2 0.4238 2.201909412518780e+01 2.382990382326021e+01 5.206707313805622e+01 0 0 0 # H1 +6201 965 3 0.4238 2.335183111051361e+01 2.374629985395323e+01 5.300697701116798e+01 0 0 0 # H2 +6202 966 1 -0.8476 2.245806968354085e+01 3.433701527037191e+01 2.462325114402196e+01 0 0 0 # O +6203 966 2 0.4238 2.335282231937840e+01 3.389970843816491e+01 2.471365943868528e+01 0 0 0 # H1 +6204 966 3 0.4238 2.174546541916951e+01 3.363591409311211e+01 2.459784439087720e+01 0 0 0 # H2 +6205 967 1 -0.8476 1.296792325493259e+01 2.389669135301981e+01 2.761101235237470e+01 0 0 0 # O +6206 967 2 0.4238 1.276252759918865e+01 2.292298458891418e+01 2.770950548420776e+01 0 0 0 # H1 +6207 967 3 0.4238 1.394614628895505e+01 2.404711238188383e+01 2.775400306058387e+01 0 0 0 # H2 +6208 968 1 -0.8476 3.420450816239871e+01 4.349377821974212e+00 7.029883098685954e+01 0 0 0 # O +6209 968 2 0.4238 3.479512722606652e+01 5.148779409111684e+00 7.040891928703104e+01 0 0 0 # H1 +6210 968 3 0.4238 3.335647852639472e+01 4.621597003538838e+00 6.984414905355831e+01 0 0 0 # H2 +6211 969 1 -0.8476 3.310431916784346e+01 7.372180006955448e-01 5.713288647261347e+01 0 1 0 # O +6212 969 2 0.4238 3.285372423025716e+01 3.644115700295950e+01 5.685071741824051e+01 0 0 0 # H1 +6213 969 3 0.4238 3.243322556289639e+01 1.387321799780333e+00 5.677652772547037e+01 0 1 0 # H2 +6214 970 1 -0.8476 7.402115851614637e+00 1.568427933122325e+01 4.068749831546177e+01 0 0 0 # O +6215 970 2 0.4238 6.705165890602951e+00 1.633183637119120e+01 4.037940117698253e+01 0 0 0 # H1 +6216 970 3 0.4238 7.001216056414639e+00 1.477073418999434e+01 4.075611202845224e+01 0 0 0 # H2 +6217 971 1 -0.8476 2.743379692804485e+01 1.353304720124318e+01 3.161171009815909e+01 0 0 0 # O +6218 971 2 0.4238 2.672965550534289e+01 1.408215932209538e+01 3.116153907868431e+01 0 0 0 # H1 +6219 971 3 0.4238 2.827178293597187e+01 1.355358532694302e+01 3.106641123954078e+01 0 0 0 # H2 +6220 972 1 -0.8476 1.357898481542368e+01 2.674888058096755e+01 3.118781963907423e+01 0 0 0 # O +6221 972 2 0.4238 1.348213495926435e+01 2.706339225351302e+01 3.024352322399720e+01 0 0 0 # H1 +6222 972 3 0.4238 1.301747123663023e+01 2.731843284743678e+01 3.178807452024753e+01 0 0 0 # H2 +6223 973 1 -0.8476 1.634986260142945e+01 2.317979519082044e+01 3.324361576346065e+01 0 0 0 # O +6224 973 2 0.4238 1.668185966674610e+01 2.313474629864274e+01 3.418581624560734e+01 0 0 0 # H1 +6225 973 3 0.4238 1.539978793967235e+01 2.286962073872539e+01 3.320980532838029e+01 0 0 0 # H2 +6226 974 1 -0.8476 2.251374259511232e+01 4.501449344323608e+00 7.006171696596041e+01 0 0 0 # O +6227 974 2 0.4238 2.194349381717748e+01 3.967107013160298e+00 6.943778761798175e+01 0 0 0 # H1 +6228 974 3 0.4238 2.323757076422133e+01 4.957413804797142e+00 6.954387296097192e+01 0 0 0 # H2 +6229 975 1 -0.8476 4.060519419589062e+00 2.784387993960416e+01 4.007857622871660e+01 0 0 0 # O +6230 975 2 0.4238 4.256271431957919e+00 2.686385315580409e+01 4.011353148504723e+01 0 0 0 # H1 +6231 975 3 0.4238 3.085715669954290e+00 2.799511678070765e+01 4.024252220347272e+01 0 0 0 # H2 +6232 976 1 -0.8476 3.325678752982967e+01 2.498287751999200e+01 6.759996453554962e+01 0 0 0 # O +6233 976 2 0.4238 3.263046799527645e+01 2.436067474006209e+01 6.713030427226759e+01 0 0 0 # H1 +6234 976 3 0.4238 3.378800404519915e+01 2.447305658315425e+01 6.827663642347956e+01 0 0 0 # H2 +6235 977 1 -0.8476 2.357905168638609e+01 1.737218571684874e+01 3.435679699807842e+01 0 0 0 # O +6236 977 2 0.4238 2.355137826515821e+01 1.735257837362185e+01 3.535621830273067e+01 0 0 0 # H1 +6237 977 3 0.4238 2.449786199738866e+01 1.713145817813850e+01 3.404401740721113e+01 0 0 0 # H2 +6238 978 1 -0.8476 5.335552316096647e+00 2.656562605038044e+01 6.215337475468897e+01 0 0 0 # O +6239 978 2 0.4238 5.856803595539876e+00 2.726854551500080e+01 6.166943824618676e+01 0 0 0 # H1 +6240 978 3 0.4238 5.423182306746409e+00 2.569419877771385e+01 6.167074787543683e+01 0 0 0 # H2 +6241 979 1 -0.8476 3.229674437598804e+01 1.683940668652794e+00 6.991251124479923e+01 0 0 0 # O +6242 979 2 0.4238 3.167155267898654e+01 9.173862016418082e-01 7.005921780167220e+01 0 0 0 # H1 +6243 979 3 0.4238 3.182231862813853e+01 2.542710925467055e+00 7.010597202210661e+01 0 0 0 # H2 +6244 980 1 -0.8476 8.562771094792566e+00 9.973837738423882e+00 6.757820801341565e+01 0 0 0 # O +6245 980 2 0.4238 7.950858255589725e+00 9.837991347121653e+00 6.679904073786616e+01 0 0 0 # H1 +6246 980 3 0.4238 8.987944385656611e+00 1.087671219330697e+01 6.751465805805394e+01 0 0 0 # H2 +6247 981 1 -0.8476 2.813043657313199e+01 6.059784979931728e+00 7.008951349267757e+01 0 0 0 # O +6248 981 2 0.4238 2.861736612040054e+01 5.794692384363679e+00 6.925727629832930e+01 0 0 0 # H1 +6249 981 3 0.4238 2.741698735511815e+01 5.387414626743920e+00 7.028674821850835e+01 0 0 0 # H2 +6250 982 1 -0.8476 3.323952624109187e+01 3.822227684772608e+00 3.749648719343779e+01 0 0 0 # O +6251 982 2 0.4238 3.249521358004567e+01 4.356778908873056e+00 3.789679564572810e+01 0 0 0 # H1 +6252 982 3 0.4238 3.404762297957954e+01 3.885325233857560e+00 3.808214201063177e+01 0 0 0 # H2 +6253 983 1 -0.8476 1.889571478665113e+00 7.803767650288575e+00 3.154462829711046e+01 0 0 0 # O +6254 983 2 0.4238 1.267359976157570e+00 8.561675330738682e+00 3.174064364549340e+01 0 0 0 # H1 +6255 983 3 0.4238 1.363879708265303e+00 7.014488212852048e+00 3.122732819668120e+01 0 0 0 # H2 +6256 984 1 -0.8476 6.506235306459897e+00 6.921117022339030e+00 3.210266867448144e+01 0 0 0 # O +6257 984 2 0.4238 7.168459063098956e+00 6.936091839509239e+00 3.135351676341910e+01 0 0 0 # H1 +6258 984 3 0.4238 6.098316846932395e+00 6.010499908033548e+00 3.216879079151825e+01 0 0 0 # H2 +6259 985 1 -0.8476 8.266946947311590e+00 1.662838121373203e+01 3.140362581070524e+01 0 0 0 # O +6260 985 2 0.4238 7.782999812990036e+00 1.711676892971943e+01 3.212975653023126e+01 0 0 0 # H1 +6261 985 3 0.4238 9.070031676582166e+00 1.617204204285250e+01 3.178677420159168e+01 0 0 0 # H2 +6262 986 1 -0.8476 3.330905292087028e+01 1.270167650152280e-01 3.902360594120981e+01 0 1 0 # O +6263 986 2 0.4238 3.248273475882880e+01 3.651572188001621e+01 3.953249846885709e+01 0 0 0 # H1 +6264 986 3 0.4238 3.353557188862452e+01 3.601988346502926e+01 3.838695284610128e+01 0 0 0 # H2 +6265 987 1 -0.8476 2.202602438739963e+01 1.331370568220165e+01 6.111693539295669e+01 0 0 0 # O +6266 987 2 0.4238 2.182504629856695e+01 1.344597337231355e+01 6.014631379932231e+01 0 0 0 # H1 +6267 987 3 0.4238 2.122429695476691e+01 1.292837896604681e+01 6.157382668646373e+01 0 0 0 # H2 +6268 988 1 -0.8476 2.542262938434941e+01 2.799046982008040e+00 6.097276701259668e+01 0 0 0 # O +6269 988 2 0.4238 2.464027505129091e+01 2.194707860999704e+00 6.082213786884122e+01 0 0 0 # H1 +6270 988 3 0.4238 2.618374757921006e+01 2.271278834152351e+00 6.134979896088708e+01 0 0 0 # H2 +6271 989 1 -0.8476 2.125105901986340e+00 2.796347062238086e+00 2.826711069682193e+01 0 0 0 # O +6272 989 2 0.4238 1.732702519118388e+00 3.688935853257953e+00 2.804507903206215e+01 0 0 0 # H1 +6273 989 3 0.4238 1.565344546532471e+00 2.075279738312053e+00 2.785879420138775e+01 0 0 0 # H2 +6274 990 1 -0.8476 1.261226668047304e+01 1.863404731962830e+01 5.393520901168954e+01 0 0 0 # O +6275 990 2 0.4238 1.210634849732183e+01 1.948500645636688e+01 5.379411130098364e+01 0 0 0 # H1 +6276 990 3 0.4238 1.196806672291019e+01 1.788509982293008e+01 5.409037756902685e+01 0 0 0 # H2 +6277 991 1 -0.8476 1.828664895642778e+01 3.372625152775217e+01 5.526227093457864e+01 0 0 0 # O +6278 991 2 0.4238 1.863158158213812e+01 3.459688371813495e+01 5.561300487528042e+01 0 0 0 # H1 +6279 991 3 0.4238 1.833384130095383e+01 3.372712271884789e+01 5.426338888711594e+01 0 0 0 # H2 +6280 992 1 -0.8476 1.893737341195920e+01 2.566849715676448e+01 4.460447819207393e+01 0 0 0 # O +6281 992 2 0.4238 1.821778470405950e+01 2.553746498748378e+01 4.392255747544110e+01 0 0 0 # H1 +6282 992 3 0.4238 1.914261045863350e+01 2.479435573988239e+01 4.504464604424289e+01 0 0 0 # H2 +6283 993 1 -0.8476 2.546878643600012e+01 2.190066956374499e+01 3.110794181086942e+01 0 0 0 # O +6284 993 2 0.4238 2.579563247153372e+01 2.253800663694524e+01 3.041011207336551e+01 0 0 0 # H1 +6285 993 3 0.4238 2.534451485352675e+01 2.099575742838416e+01 3.070089903979655e+01 0 0 0 # H2 +6286 994 1 -0.8476 9.418526646242185e-01 2.559833980716748e+01 4.954829936721868e+01 0 0 0 # O +6287 994 2 0.4238 7.225996003603209e-02 2.561217954939702e+01 4.905473050815054e+01 0 0 0 # H1 +6288 994 3 0.4238 1.583830964405964e+00 2.622754628224276e+01 4.911017119072748e+01 0 0 0 # H2 +6289 995 1 -0.8476 1.487595511856818e+01 2.611590984729327e+01 5.524109482579514e+01 0 0 0 # O +6290 995 2 0.4238 1.464859677474098e+01 2.695435912832700e+01 5.573637677554785e+01 0 0 0 # H1 +6291 995 3 0.4238 1.571513993819275e+01 2.572351225700155e+01 5.561763989723104e+01 0 0 0 # H2 +6292 996 1 -0.8476 2.249089653251770e+01 2.862262997415627e+01 6.733016746038382e+01 0 0 0 # O +6293 996 2 0.4238 2.226852682600353e+01 2.935927170659068e+01 6.669149392244576e+01 0 0 0 # H1 +6294 996 3 0.4238 2.250693726808193e+01 2.775071066126056e+01 6.684078762956098e+01 0 0 0 # H2 +6295 997 1 -0.8476 3.017830665943964e+01 1.761837339391568e+01 6.330511220669860e+01 0 0 0 # O +6296 997 2 0.4238 3.078513468606537e+01 1.831329160009512e+01 6.291931218528599e+01 0 0 0 # H1 +6297 997 3 0.4238 3.022285133087195e+01 1.678991027964763e+01 6.274684895032311e+01 0 0 0 # H2 +6298 998 1 -0.8476 3.560400862643305e+01 7.554828713982594e+00 5.553514267897449e+01 0 0 0 # O +6299 998 2 0.4238 3.520906731324371e+01 6.937938696455251e+00 5.621592252616178e+01 0 0 0 # H1 +6300 998 3 0.4238 3.513180104628464e+01 7.433867384688958e+00 5.466199807988644e+01 0 0 0 # H2 +6301 999 1 -0.8476 1.763569322420406e+01 1.657577403928565e+01 7.007813138531115e+01 0 0 0 # O +6302 999 2 0.4238 1.858573933384356e+01 1.686626239699491e+01 7.019224582080190e+01 0 0 0 # H1 +6303 999 3 0.4238 1.708854072169633e+01 1.734629586907403e+01 6.975115516356941e+01 0 0 0 # H2 +6304 1000 1 -0.8476 1.651444267836089e+01 1.052303855123647e+01 5.353198828136644e+01 0 0 0 # O +6305 1000 2 0.4238 1.698941106496673e+01 1.124551299771523e+01 5.403441133886066e+01 0 0 0 # H1 +6306 1000 3 0.4238 1.694015290035826e+01 1.040577887040927e+01 5.263476244892902e+01 0 0 0 # H2 +6307 1001 1 -0.8476 2.054222844906588e+00 3.429604097706532e+01 2.501240074191327e+01 0 0 0 # O +6308 1001 2 0.4238 2.658633398582484e+00 3.507955623635843e+01 2.486823090786673e+01 0 0 0 # H1 +6309 1001 3 0.4238 2.562079613474850e+00 3.344951435877935e+01 2.485281564433934e+01 0 0 0 # H2 +6310 1002 1 -0.8476 5.659859748839161e-01 3.100893175556300e+01 3.643184477102000e+01 0 0 0 # O +6311 1002 2 0.4238 1.403026276056515e+00 3.113409192937706e+01 3.696447184500839e+01 0 0 0 # H1 +6312 1002 3 0.4238 7.009961047943757e-01 3.027479222603616e+01 3.576640916267130e+01 0 0 0 # H2 +6313 1003 1 -0.8476 1.684332021418061e+01 5.033901249732814e+00 6.425186742890520e+01 0 0 0 # O +6314 1003 2 0.4238 1.733278497882009e+01 4.270341556374996e+00 6.383068570931299e+01 0 0 0 # H1 +6315 1003 3 0.4238 1.691005957549406e+01 4.964172557065766e+00 6.524719499706687e+01 0 0 0 # H2 +6316 1004 1 -0.8476 3.597067618004881e+00 3.049020198952000e+01 6.452780872523728e+01 0 0 0 # O +6317 1004 2 0.4238 3.218507659238790e+00 3.028441082134246e+01 6.543021415410159e+01 0 0 0 # H1 +6318 1004 3 0.4238 3.532364286424677e+00 2.967919588274460e+01 6.394636588621863e+01 0 0 0 # H2 +6319 1005 1 -0.8476 1.982814407585733e+01 1.564223303407620e+01 5.110267960523727e+01 0 0 0 # O +6320 1005 2 0.4238 1.957562275794553e+01 1.502968067677916e+01 5.185168281576821e+01 0 0 0 # H1 +6321 1005 3 0.4238 2.080607982264151e+01 1.584493197971293e+01 5.115315757539797e+01 0 0 0 # H2 +6322 1006 1 -0.8476 2.530041896984234e+01 1.543737326626012e+01 4.744902857796109e+01 0 0 0 # O +6323 1006 2 0.4238 2.571391589033268e+01 1.522739498483505e+01 4.656306997997994e+01 0 0 0 # H1 +6324 1006 3 0.4238 2.522144373181770e+01 1.642876649346346e+01 4.755341055663692e+01 0 0 0 # H2 +6325 1007 1 -0.8476 2.995193188387892e+00 3.456813835450836e+01 6.810081086282861e+01 0 0 0 # O +6326 1007 2 0.4238 2.182503671512050e+00 3.433785129558893e+01 6.756555685676148e+01 0 0 0 # H1 +6327 1007 3 0.4238 3.786460850557653e+00 3.463561875722620e+01 6.749308139189287e+01 0 0 0 # H2 +6328 1008 1 -0.8476 3.227595357729959e+01 9.849701891589390e+00 4.846022897185549e+01 0 0 0 # O +6329 1008 2 0.4238 3.180491361305385e+01 1.035584038311220e+01 4.773777593575770e+01 0 0 0 # H1 +6330 1008 3 0.4238 3.197785564060904e+01 8.895258080306233e+00 4.844727377103617e+01 0 0 0 # H2 +6331 1009 1 -0.8476 1.461873929163825e+01 2.765847163915173e+01 4.800633704696550e+01 0 0 0 # O +6332 1009 2 0.4238 1.432369530491864e+01 2.687988005347619e+01 4.856017582744363e+01 0 0 0 # H1 +6333 1009 3 0.4238 1.491047118829119e+01 2.733556410640407e+01 4.710599465130726e+01 0 0 0 # H2 +6334 1010 1 -0.8476 3.545184799973885e+01 1.601533130002036e+01 4.453693675321103e+01 0 0 0 # O +6335 1010 2 0.4238 3.525634486114713e+01 1.503533877923796e+01 4.449970231525714e+01 0 0 0 # H1 +6336 1010 3 0.4238 3.642256641507952e+01 1.615434533016319e+01 4.473282977515774e+01 0 0 0 # H2 +6337 1011 1 -0.8476 1.133911572823894e+01 3.550421620257005e+01 4.084909092907385e+01 0 0 0 # O +6338 1011 2 0.4238 1.073930384823821e+01 3.471569080055453e+01 4.098490894637096e+01 0 0 0 # H1 +6339 1011 3 0.4238 1.210062028929074e+01 3.524530639473147e+01 4.025489428842949e+01 0 0 0 # H2 +6340 1012 1 -0.8476 3.595277846428339e+01 2.379854062707049e+01 5.406261529484834e+01 0 0 0 # O +6341 1012 2 0.4238 3.572304412132479e+01 2.467636895658976e+01 5.364233827953672e+01 0 0 0 # H1 +6342 1012 3 0.4238 1.618617223175131e-01 2.389478581328083e+01 5.459804145326157e+01 1 0 0 # H2 +6343 1013 1 -0.8476 1.529371963416851e+01 3.192321437541115e+01 6.624694189954293e+01 0 0 0 # O +6344 1013 2 0.4238 1.498427246878998e+01 3.163927838985265e+01 6.533940895757017e+01 0 0 0 # H1 +6345 1013 3 0.4238 1.589439239132024e+01 3.122097399360855e+01 6.662909882150105e+01 0 0 0 # H2 +6346 1014 1 -0.8476 3.133794585970205e+01 2.399218393207322e+01 4.649590647440289e+01 0 0 0 # O +6347 1014 2 0.4238 3.051099493711815e+01 2.423485894908847e+01 4.700310881122093e+01 0 0 0 # H1 +6348 1014 3 0.4238 3.118790725015252e+01 2.414799981333609e+01 4.551958530367932e+01 0 0 0 # H2 +6349 1015 1 -0.8476 1.943614719821328e+01 3.105638598758384e-01 4.069322855316629e+01 0 0 0 # O +6350 1015 2 0.4238 2.007826581849159e+01 3.830227208172491e-01 4.145639733692605e+01 0 0 0 # H1 +6351 1015 3 0.4238 1.870160137082538e+01 9.788053788199417e-01 4.081107973342769e+01 0 0 0 # H2 +6352 1016 1 -0.8476 2.836148383877239e+01 3.095178139561236e+01 3.848901454190830e+01 0 0 0 # O +6353 1016 2 0.4238 2.911673423447050e+01 3.076295769299653e+01 3.786137159218684e+01 0 0 0 # H1 +6354 1016 3 0.4238 2.773340178569985e+01 3.017369478680742e+01 3.849836244769225e+01 0 0 0 # H2 +6355 1017 1 -0.8476 3.521019589935799e+01 2.053901676624011e+01 4.109413935674397e+01 0 0 0 # O +6356 1017 2 0.4238 3.572494849121304e+01 2.133890659066051e+01 4.140268298859671e+01 0 0 0 # H1 +6357 1017 3 0.4238 3.513132252988166e+01 1.988341200135035e+01 4.184510840849780e+01 0 0 0 # H2 +6358 1018 1 -0.8476 2.431503877612914e+01 2.605379679177332e+01 3.389735335881413e+01 0 0 0 # O +6359 1018 2 0.4238 2.483582793484559e+01 2.522151006152873e+01 3.370743054232561e+01 0 0 0 # H1 +6360 1018 3 0.4238 2.478943608725965e+01 2.684101707658769e+01 3.350336777972028e+01 0 0 0 # H2 +6361 1019 1 -0.8476 1.044143727276716e+01 2.836735855571698e+01 5.040982702434157e+01 0 0 0 # O +6362 1019 2 0.4238 1.077988474001801e+01 2.743822869347035e+01 5.055870359375924e+01 0 0 0 # H1 +6363 1019 3 0.4238 1.051389100296946e+01 2.888871690909594e+01 5.126007942354810e+01 0 0 0 # H2 +6364 1020 1 -0.8476 4.203383541411752e+00 9.161889987672989e+00 5.366210687647632e+01 0 0 0 # O +6365 1020 2 0.4238 4.385141278497823e+00 1.001397877525237e+01 5.415292461821426e+01 0 0 0 # H1 +6366 1020 3 0.4238 3.837131272420947e+00 8.482563357712916e+00 5.429800610770147e+01 0 0 0 # H2 +6367 1021 1 -0.8476 3.224533157787240e+00 6.918819662978792e+00 4.355822278356720e+01 0 0 0 # O +6368 1021 2 0.4238 3.474670701756837e+00 7.828717912914911e+00 4.388914511186179e+01 0 0 0 # H1 +6369 1021 3 0.4238 2.333290885539374e+00 6.661657142618530e+00 4.393178382662140e+01 0 0 0 # H2 +6370 1022 1 -0.8476 2.229629176567917e+01 3.704157040844499e+00 6.154349176009671e+01 0 0 0 # O +6371 1022 2 0.4238 2.241753129683514e+01 2.714769507500076e+00 6.146345164655393e+01 0 0 0 # H1 +6372 1022 3 0.4238 2.132365130284277e+01 3.927123632601456e+00 6.147830309647780e+01 0 0 0 # H2 +6373 1023 1 -0.8476 1.792690040370279e+01 6.573424643099327e+00 4.236557600307931e+01 0 0 0 # O +6374 1023 2 0.4238 1.750614739322713e+01 6.188347307209803e+00 4.318696236411242e+01 0 0 0 # H1 +6375 1023 3 0.4238 1.734769657929667e+01 6.381771521770365e+00 4.157324702390642e+01 0 0 0 # H2 +6376 1024 1 -0.8476 1.936838879056529e+01 1.887667343681076e+01 5.999940845937154e+01 0 0 0 # O +6377 1024 2 0.4238 1.888897889657011e+01 1.806383246025016e+01 5.966857779505924e+01 0 0 0 # H1 +6378 1024 3 0.4238 2.008735369670945e+01 1.860269992496988e+01 6.063817383480327e+01 0 0 0 # H2 +6379 1025 1 -0.8476 1.821695004096208e+01 2.505139012191267e+01 7.008222385526855e+01 0 0 0 # O +6380 1025 2 0.4238 1.868952167031962e+01 2.417013786179516e+01 7.009020647886142e+01 0 0 0 # H1 +6381 1025 3 0.4238 1.737400635383401e+01 2.498241223401282e+01 7.061577910253958e+01 0 0 0 # H2 +6382 1026 1 -0.8476 7.999532632738042e+00 2.012216688281604e+01 5.700049619298800e+01 0 0 0 # O +6383 1026 2 0.4238 8.532630400433101e+00 1.942930009100999e+01 5.748602228305803e+01 0 0 0 # H1 +6384 1026 3 0.4238 8.052354239076836e+00 1.995407646569423e+01 5.601614427729155e+01 0 0 0 # H2 +6385 1027 1 -0.8476 1.920550353717282e+00 3.051272619706621e+01 2.579631720156539e+01 0 0 0 # O +6386 1027 2 0.4238 1.220022890586576e+00 3.119237253047534e+01 2.557875032061057e+01 0 0 0 # H1 +6387 1027 3 0.4238 2.519800563051602e+00 3.086940865014918e+01 2.651302497005570e+01 0 0 0 # H2 +6388 1028 1 -0.8476 1.571816861828392e+01 2.085018268943062e+01 2.743419421102308e+01 0 0 0 # O +6389 1028 2 0.4238 1.502420511520479e+01 2.040037665937570e+01 2.799640628723741e+01 0 0 0 # H1 +6390 1028 3 0.4238 1.585138149335101e+01 2.178763482383020e+01 2.775580119373154e+01 0 0 0 # H2 +6391 1029 1 -0.8476 2.892626553031330e+01 2.419228487651153e+01 5.839028544425355e+01 0 0 0 # O +6392 1029 2 0.4238 2.952849816053730e+01 2.355896496827226e+01 5.887630495242259e+01 0 0 0 # H1 +6393 1029 3 0.4238 2.856275216231633e+01 2.486636031253615e+01 5.903330452932357e+01 0 0 0 # H2 +6394 1030 1 -0.8476 2.169700943901095e+01 1.255127281147162e+01 7.002674212238462e+01 0 0 0 # O +6395 1030 2 0.4238 2.091446191647352e+01 1.317366057814254e+01 7.001105567499260e+01 0 0 0 # H1 +6396 1030 3 0.4238 2.251846695515627e+01 1.304123642013930e+01 6.973496064662874e+01 0 0 0 # H2 +6397 1031 1 -0.8476 2.180877603310338e+01 1.807507663893971e+01 6.174593838292857e+01 0 0 0 # O +6398 1031 2 0.4238 2.258045282995624e+01 1.745692466099862e+01 6.159628482219308e+01 0 0 0 # H1 +6399 1031 3 0.4238 2.215026978122689e+01 1.899955352016678e+01 6.191540120752433e+01 0 0 0 # H2 +6400 1032 1 -0.8476 1.499490305053651e+01 1.522039178164063e+01 3.981563714697904e+01 0 0 0 # O +6401 1032 2 0.4238 1.581281671738230e+01 1.529049411868933e+01 3.924458896096218e+01 0 0 0 # H1 +6402 1032 3 0.4238 1.516595216044702e+01 1.458177527190653e+01 4.056590662413016e+01 0 0 0 # H2 +6403 1033 1 -0.8476 3.179638466187912e+01 2.719989747180808e+01 4.032106698786621e+01 0 0 0 # O +6404 1033 2 0.4238 3.254934066964720e+01 2.654545161118143e+01 4.038999498729880e+01 0 0 0 # H1 +6405 1033 3 0.4238 3.208398760044517e+01 2.807989674520118e+01 4.069906041418621e+01 0 0 0 # H2 +6406 1034 1 -0.8476 1.577581801615827e+00 2.889016314601112e+01 4.129136762077118e+01 0 0 0 # O +6407 1034 2 0.4238 1.251222800533751e+00 2.799662136957420e+01 4.159969554441707e+01 0 0 0 # H1 +6408 1034 3 0.4238 2.013328080248532e+00 2.936736121999219e+01 4.205451923722196e+01 0 0 0 # H2 +6409 1035 1 -0.8476 3.598415118543370e+01 2.026545923480688e+01 3.630792078613760e+01 0 0 0 # O +6410 1035 2 0.4238 2.003314472989240e-01 1.987233559341301e+01 3.666769545468939e+01 1 0 0 # H1 +6411 1035 3 0.4238 3.536486470828318e+01 2.047325648266338e+01 3.706508503242272e+01 0 0 0 # H2 +6412 1036 1 -0.8476 2.414903998008560e+00 1.565831060795588e+01 5.608447951618546e+01 0 0 0 # O +6413 1036 2 0.4238 2.380565040722789e+00 1.652976204198811e+01 5.657375077733457e+01 0 0 0 # H1 +6414 1036 3 0.4238 1.495973789380564e+00 1.541304847716800e+01 5.577559929444345e+01 0 0 0 # H2 +6415 1037 1 -0.8476 3.636898701646908e+01 3.614435562089885e+01 2.512861249412569e+01 0 0 0 # O +6416 1037 2 0.4238 3.569927187972305e+01 3.578534764490031e+01 2.577868028009741e+01 0 0 0 # H1 +6417 1037 3 0.4238 3.643723821412462e+01 3.552673020253290e+01 2.434511148362373e+01 0 0 0 # H2 +6418 1038 1 -0.8476 2.972337303383634e+01 2.326873787863792e+01 3.748389555548338e+01 0 0 0 # O +6419 1038 2 0.4238 2.930793795060230e+01 2.237556006266501e+01 3.765605909621475e+01 0 0 0 # H1 +6420 1038 3 0.4238 2.901779491302178e+01 2.397656674756853e+01 3.751752607102754e+01 0 0 0 # H2 +6421 1039 1 -0.8476 1.007478344358537e+01 9.510134757250325e+00 5.831266906670510e+01 0 0 0 # O +6422 1039 2 0.4238 1.041500866739194e+01 1.003829704168781e+01 5.909066946620676e+01 0 0 0 # H1 +6423 1039 3 0.4238 9.188177618723365e+00 9.872878602504352e+00 5.802571918359700e+01 0 0 0 # H2 +6424 1040 1 -0.8476 4.452427076448375e+00 2.020748329918104e+01 6.464210276209171e+01 0 0 0 # O +6425 1040 2 0.4238 4.123711225158631e+00 1.971118979697046e+01 6.383859060683233e+01 0 0 0 # H1 +6426 1040 3 0.4238 4.375611260328152e+00 2.119136435243441e+01 6.448063903150937e+01 0 0 0 # H2 +6427 1041 1 -0.8476 2.375006399110936e+00 1.196191039568590e+01 6.750805745873789e+01 0 0 0 # O +6428 1041 2 0.4238 2.894070185429189e+00 1.136723510820145e+01 6.689411340934200e+01 0 0 0 # H1 +6429 1041 3 0.4238 2.314451734193533e+00 1.287822051808983e+01 6.711220130107685e+01 0 0 0 # H2 +6430 1042 1 -0.8476 5.086121378387529e+00 1.646290377268759e+00 3.476975316800597e+01 0 0 0 # O +6431 1042 2 0.4238 4.255964036002080e+00 1.761795784962929e+00 3.531518008315933e+01 0 0 0 # H1 +6432 1042 3 0.4238 5.295459198594884e+00 6.722572762928603e-01 3.468355326968407e+01 0 0 0 # H2 +6433 1043 1 -0.8476 1.985047914911880e+00 1.180012564210105e+01 2.783749660050544e+01 0 0 0 # O +6434 1043 2 0.4238 2.314384901143585e+00 1.106208362099225e+01 2.724857866267392e+01 0 0 0 # H1 +6435 1043 3 0.4238 2.715321350638741e+00 1.246977790217315e+01 2.797262531906185e+01 0 0 0 # H2 +6436 1044 1 -0.8476 2.422008443917376e+01 2.996060336896139e+01 3.528405571262034e+01 0 0 0 # O +6437 1044 2 0.4238 2.472404504510439e+01 3.082288704419038e+01 3.533389250590821e+01 0 0 0 # H1 +6438 1044 3 0.4238 2.478245337665696e+01 2.927183317221310e+01 3.482652983676622e+01 0 0 0 # H2 +6439 1045 1 -0.8476 6.349306475532982e+00 1.808587854883074e+01 2.810652292403885e+01 0 0 0 # O +6440 1045 2 0.4238 6.134484518020848e+00 1.725331158664916e+01 2.861708821356043e+01 0 0 0 # H1 +6441 1045 3 0.4238 7.313370265609104e+00 1.831737734981956e+01 2.823683964075451e+01 0 0 0 # H2 +6442 1046 1 -0.8476 1.592150501882365e+01 1.241351734904989e+01 3.797293527067875e+01 0 0 0 # O +6443 1046 2 0.4238 1.550937854197704e+01 1.326783759292391e+01 3.765626207078981e+01 0 0 0 # H1 +6444 1046 3 0.4238 1.564347904384802e+01 1.223941593002911e+01 3.891759577965372e+01 0 0 0 # H2 +6445 1047 1 -0.8476 1.681948735882718e+01 8.479951699564591e+00 5.014512662716555e+01 0 0 0 # O +6446 1047 2 0.4238 1.664049106923967e+01 7.800771897999332e+00 4.943332022638863e+01 0 0 0 # H1 +6447 1047 3 0.4238 1.652779998871382e+01 8.119160528762571e+00 5.103098295256095e+01 0 0 0 # H2 +6448 1048 1 -0.8476 2.868669125883764e+01 2.331650964869936e+01 4.785422956910666e+01 0 0 0 # O +6449 1048 2 0.4238 2.930531667041969e+01 2.365196794669365e+01 4.856469671200863e+01 0 0 0 # H1 +6450 1048 3 0.4238 2.796804658859389e+01 2.276135046221066e+01 4.827296736652454e+01 0 0 0 # H2 +6451 1049 1 -0.8476 8.903035267395428e+00 3.421444459370041e+01 6.716560026571400e+01 0 0 0 # O +6452 1049 2 0.4238 9.859987886443948e+00 3.400430512184279e+01 6.736579095449463e+01 0 0 0 # H1 +6453 1049 3 0.4238 8.539606157165700e+00 3.353665271998691e+01 6.652645186541541e+01 0 0 0 # H2 +6454 1050 1 -0.8476 1.176259122335667e+00 8.205910741717590e+00 2.754113652008347e+01 0 0 0 # O +6455 1050 2 0.4238 5.532198711583093e-01 8.642747460868391e+00 2.818997316481328e+01 0 0 0 # H1 +6456 1050 3 0.4238 2.075237306587826e+00 8.640147359620904e+00 2.759832043545948e+01 0 0 0 # H2 +6457 1051 1 -0.8476 3.435686863664818e+00 2.894097674773344e+01 2.923416027575280e+01 0 0 0 # O +6458 1051 2 0.4238 3.590057684029472e+00 2.971858016889723e+01 2.862465574597893e+01 0 0 0 # H1 +6459 1051 3 0.4238 3.060030225562882e+00 2.817640255320522e+01 2.871042218090377e+01 0 0 0 # H2 +6460 1052 1 -0.8476 3.628437154461712e+01 2.096031324144831e+01 5.464691669487961e+01 0 0 0 # O +6461 1052 2 0.4238 3.621444662740335e+01 2.188866888807200e+01 5.428186942518921e+01 0 0 0 # H1 +6462 1052 3 0.4238 3.536760585758171e+01 2.057906758730968e+01 5.476602015589120e+01 0 0 0 # H2 +6463 1053 1 -0.8476 1.714402853595820e+01 2.471634166648923e+01 6.028215981282354e+01 0 0 0 # O +6464 1053 2 0.4238 1.698648020939007e+01 2.447090612795456e+01 5.932563844189126e+01 0 0 0 # H1 +6465 1053 3 0.4238 1.786959199502593e+01 2.540245593501582e+01 6.033505674837518e+01 0 0 0 # H2 +6466 1054 1 -0.8476 8.534661576240765e+00 1.440425776853734e+01 5.398899204440903e+01 0 0 0 # O +6467 1054 2 0.4238 7.971238485151416e+00 1.476783108353385e+01 5.324712811199838e+01 0 0 0 # H1 +6468 1054 3 0.4238 9.050272754817211e+00 1.361347773224198e+01 5.365913560183055e+01 0 0 0 # H2 +6469 1055 1 -0.8476 2.471446980599773e+01 3.061963431600652e+01 3.122674373646026e+01 0 0 0 # O +6470 1055 2 0.4238 2.373997773945250e+01 3.084321845918928e+01 3.124593951809446e+01 0 0 0 # H1 +6471 1055 3 0.4238 2.487191895398770e+01 2.987036826429360e+01 3.058346830369564e+01 0 0 0 # H2 +6472 1056 1 -0.8476 3.119701706716950e+01 3.309431511984254e+01 3.699785219687520e+01 0 0 0 # O +6473 1056 2 0.4238 3.160641487634418e+01 3.293265930278777e+01 3.609993568890918e+01 0 0 0 # H1 +6474 1056 3 0.4238 3.175358564932027e+01 3.265364496707708e+01 3.770214932961984e+01 0 0 0 # H2 +6475 1057 1 -0.8476 1.296073779677338e+01 1.373658547632581e+01 6.197459252086298e+01 0 0 0 # O +6476 1057 2 0.4238 1.273105332644124e+01 1.457478272106316e+01 6.147995765190388e+01 0 0 0 # H1 +6477 1057 3 0.4238 1.237368245627696e+01 1.365326221043799e+01 6.277983564467280e+01 0 0 0 # H2 +6478 1058 1 -0.8476 1.811283637632028e+01 3.115541714479953e+01 5.595734819687087e+01 0 0 0 # O +6479 1058 2 0.4238 1.820903222321527e+01 3.214064814109395e+01 5.581571678108928e+01 0 0 0 # H1 +6480 1058 3 0.4238 1.723912394944860e+01 3.084820615424876e+01 5.558019939840097e+01 0 0 0 # H2 +6481 1059 1 -0.8476 1.700464201192575e+01 2.289937358485866e+01 3.602635024481806e+01 0 0 0 # O +6482 1059 2 0.4238 1.788683009936255e+01 2.313057159208640e+01 3.643657553985637e+01 0 0 0 # H1 +6483 1059 3 0.4238 1.626792452154939e+01 2.316703088308169e+01 3.664731734654413e+01 0 0 0 # H2 +6484 1060 1 -0.8476 7.418141525620137e+00 7.132046329540431e+00 5.150032281361452e+01 0 0 0 # O +6485 1060 2 0.4238 7.299658492699034e+00 6.918991848309899e+00 5.053049669838455e+01 0 0 0 # H1 +6486 1060 3 0.4238 7.073166210080203e+00 6.373284035481890e+00 5.205283068291043e+01 0 0 0 # H2 +6487 1061 1 -0.8476 1.057566625369761e+01 2.692479148484153e+01 2.482656358986505e+01 0 0 0 # O +6488 1061 2 0.4238 9.995772005707712e+00 2.716632421444388e+01 2.404850335015696e+01 0 0 0 # H1 +6489 1061 3 0.4238 1.127183451363612e+01 2.763102438772738e+01 2.495531906969547e+01 0 0 0 # H2 +6490 1062 1 -0.8476 1.592859938147427e+01 5.854064207623754e+00 5.355333269257078e+01 0 0 0 # O +6491 1062 2 0.4238 1.664828728466341e+01 6.339209636795720e+00 5.404999801227225e+01 0 0 0 # H1 +6492 1062 3 0.4238 1.571576307049499e+01 4.998904258886338e+00 5.402597988648138e+01 0 0 0 # H2 +6493 1063 1 -0.8476 1.480531346271430e+01 1.469093824649898e+01 5.690929746194907e+01 0 0 0 # O +6494 1063 2 0.4238 1.413771648316092e+01 1.512613021895226e+01 5.630521522180771e+01 0 0 0 # H1 +6495 1063 3 0.4238 1.448376830392906e+01 1.377735931010175e+01 5.715824619016885e+01 0 0 0 # H2 +6496 1064 1 -0.8476 1.772814177820599e+01 1.950586204971366e+01 3.718355993965682e+01 0 0 0 # O +6497 1064 2 0.4238 1.790481624145496e+01 1.855093689096501e+01 3.742209147786578e+01 0 0 0 # H1 +6498 1064 3 0.4238 1.840745897310709e+01 2.009115665818059e+01 3.762622412940740e+01 0 0 0 # H2 +6499 1065 1 -0.8476 2.633318999948303e+01 3.577115909413493e+01 5.664268548827783e+01 0 0 0 # O +6500 1065 2 0.4238 2.699539691353438e+01 3.567422066081924e+01 5.589966585948547e+01 0 0 0 # H1 +6501 1065 3 0.4238 2.555484162791556e+01 3.516570809860062e+01 5.647656466306480e+01 0 0 0 # H2 +6502 1066 1 -0.8476 6.456687552348739e+00 3.631579401200893e+00 4.605593792104553e+01 0 0 0 # O +6503 1066 2 0.4238 6.922020744421033e+00 2.746961767342259e+00 4.602577374499798e+01 0 0 0 # H1 +6504 1066 3 0.4238 6.811179164643675e+00 4.168732443544014e+00 4.682131071768688e+01 0 0 0 # H2 +6505 1067 1 -0.8476 2.318101338216401e+01 1.041354874925207e+00 6.057527732199676e+01 0 0 0 # O +6506 1067 2 0.4238 2.227023824140823e+01 7.105096541405155e-01 6.032824837972956e+01 0 0 0 # H1 +6507 1067 3 0.4238 2.368207892534975e+01 3.164632407435823e-01 6.104799145450432e+01 0 0 0 # H2 +6508 1068 1 -0.8476 1.589616234147604e+01 2.338908174117832e+01 2.859989644547853e+01 0 0 0 # O +6509 1068 2 0.4238 1.631577201486334e+01 2.286202139521469e+01 2.933890140300904e+01 0 0 0 # H1 +6510 1068 3 0.4238 1.657922928195643e+01 2.399634330984298e+01 2.819413031286062e+01 0 0 0 # H2 +6511 1069 1 -0.8476 3.391477037851517e+01 1.343881839440338e+01 5.323731378622067e+01 0 0 0 # O +6512 1069 2 0.4238 3.422371949496055e+01 1.436300090074765e+01 5.346188081506251e+01 0 0 0 # H1 +6513 1069 3 0.4238 3.342715517029217e+01 1.345329116334025e+01 5.236437898966015e+01 0 0 0 # H2 +6514 1070 1 -0.8476 9.663749713633024e-01 1.278264438118425e+01 5.199187684907264e+01 0 0 0 # O +6515 1070 2 0.4238 6.968009827210566e-01 1.252972769196957e+01 5.292104649478198e+01 0 0 0 # H1 +6516 1070 3 0.4238 2.619804879542361e-01 1.336607378173648e+01 5.158760990390408e+01 0 0 0 # H2 +6517 1071 1 -0.8476 1.491392360107320e+01 9.887143415874808e+00 6.434166637974019e+01 0 0 0 # O +6518 1071 2 0.4238 1.543171243670812e+01 9.058698793998072e+00 6.455513168256007e+01 0 0 0 # H1 +6519 1071 3 0.4238 1.533511880522411e+01 1.035206449300740e+01 6.356292624747488e+01 0 0 0 # H2 +6520 1072 1 -0.8476 1.648257354553992e+01 2.385994916448240e+01 5.366408979639311e+01 0 0 0 # O +6521 1072 2 0.4238 1.691989148209321e+01 2.417838071510301e+01 5.450512933338821e+01 0 0 0 # H1 +6522 1072 3 0.4238 1.570270105230710e+01 2.327767453955079e+01 5.389375996601520e+01 0 0 0 # H2 +6523 1073 1 -0.8476 9.064250333380642e+00 2.496303300641099e+01 4.242909825483344e+01 0 0 0 # O +6524 1073 2 0.4238 9.319989663380575e+00 2.406729226837766e+01 4.279274524526573e+01 0 0 0 # H1 +6525 1073 3 0.4238 8.207532365976245e+00 2.526135017040789e+01 4.284985281464817e+01 0 0 0 # H2 +6526 1074 1 -0.8476 2.929696827444184e+01 3.607437418853214e+01 3.736908640447231e+01 0 0 0 # O +6527 1074 2 0.4238 2.899551623216973e+01 3.512249683627969e+01 3.742430770665655e+01 0 0 0 # H1 +6528 1074 3 0.4238 2.850931368069839e+01 5.041810165581929e-02 3.748004929348429e+01 0 1 0 # H2 +6529 1075 1 -0.8476 1.329606937111061e+01 5.942694411735873e+00 5.723516086380271e+01 0 0 0 # O +6530 1075 2 0.4238 1.313488946938807e+01 5.486863434684085e+00 5.635981386509263e+01 0 0 0 # H1 +6531 1075 3 0.4238 1.242342732729035e+01 6.085867808888580e+00 5.770205533609381e+01 0 0 0 # H2 +6532 1076 1 -0.8476 5.718171840526901e+00 1.958371407557473e+01 3.072212848846677e+01 0 0 0 # O +6533 1076 2 0.4238 5.383352037536970e+00 2.003466483725083e+01 2.989476380645251e+01 0 0 0 # H1 +6534 1076 3 0.4238 5.059044816930338e+00 1.889061467995495e+01 3.101394692403578e+01 0 0 0 # H2 +6535 1077 1 -0.8476 3.840760231744023e+00 2.239368685469925e+01 4.899032963993724e+01 0 0 0 # O +6536 1077 2 0.4238 4.173084452512479e+00 2.311382381006365e+01 4.838126758822362e+01 0 0 0 # H1 +6537 1077 3 0.4238 4.308218642065627e+00 2.246064371682981e+01 4.987180148688095e+01 0 0 0 # H2 +6538 1078 1 -0.8476 7.621819957112105e+00 1.605970998208410e+01 2.514385519119972e+01 0 0 0 # O +6539 1078 2 0.4238 8.316342932329285e+00 1.677909944483978e+01 2.515433592967201e+01 0 0 0 # H1 +6540 1078 3 0.4238 6.975576284757645e+00 1.623113259272088e+01 2.440023122065066e+01 0 0 0 # H2 +6541 1079 1 -0.8476 2.192368537792524e+01 6.378791421501455e+00 2.502793888713786e+01 0 0 0 # O +6542 1079 2 0.4238 2.133412853581529e+01 7.064836332026018e+00 2.545427012219970e+01 0 0 0 # H1 +6543 1079 3 0.4238 2.138309244428721e+01 5.568109900976468e+00 2.480311014746647e+01 0 0 0 # H2 +6544 1080 1 -0.8476 2.665501688779490e+01 2.736049087524961e+01 5.068607364717861e+01 0 0 0 # O +6545 1080 2 0.4238 2.736114308194598e+01 2.732847343399647e+01 5.139343062624708e+01 0 0 0 # H1 +6546 1080 3 0.4238 2.623983660781388e+01 2.645601467600598e+01 5.058839379907401e+01 0 0 0 # H2 +6547 1081 1 -0.8476 1.818648912581573e+00 2.466024861384841e+01 5.432632226075935e+01 0 0 0 # O +6548 1081 2 0.4238 2.562672148669809e+00 2.525125930019106e+01 5.401466700119762e+01 0 0 0 # H1 +6549 1081 3 0.4238 1.986951130066739e+00 2.438327584186450e+01 5.527234216245343e+01 0 0 0 # H2 +6550 1082 1 -0.8476 1.794578679502606e+01 9.405600138749518e+00 3.810794039161209e+01 0 0 0 # O +6551 1082 2 0.4238 1.782717493976148e+01 1.002988230956185e+01 3.733580296729090e+01 0 0 0 # H1 +6552 1082 3 0.4238 1.846531530322939e+01 8.604115489749493e+00 3.781178893185805e+01 0 0 0 # H2 +6553 1083 1 -0.8476 1.580434674673240e+01 3.397534241121156e+00 4.293443733829140e+01 0 0 0 # O +6554 1083 2 0.4238 1.556807053516247e+01 4.246587866564608e+00 4.246191779423044e+01 0 0 0 # H1 +6555 1083 3 0.4238 1.662392269330812e+01 3.541662388992376e+00 4.348897820026238e+01 0 0 0 # H2 +6556 1084 1 -0.8476 2.063330313553464e+01 2.423321885413649e+01 5.758485074733688e+01 0 0 0 # O +6557 1084 2 0.4238 1.994992409941280e+01 2.478105825117168e+01 5.710229680736143e+01 0 0 0 # H1 +6558 1084 3 0.4238 2.040480185827690e+01 2.419670622145217e+01 5.855770593069523e+01 0 0 0 # H2 +6559 1085 1 -0.8476 1.522060392678775e+01 1.778476029506099e+01 6.742926115289652e+01 0 0 0 # O +6560 1085 2 0.4238 1.568016341635023e+01 1.825960169248060e+01 6.667871205369404e+01 0 0 0 # H1 +6561 1085 3 0.4238 1.526714862144530e+01 1.679748407445976e+01 6.727723326191676e+01 0 0 0 # H2 +6562 1086 1 -0.8476 1.884009926338411e+01 3.207357152658257e+01 3.731867238432601e+01 0 0 0 # O +6563 1086 2 0.4238 1.785006350791227e+01 3.193334036357076e+01 3.733122755157622e+01 0 0 0 # H1 +6564 1086 3 0.4238 1.903767501035528e+01 3.305363154407870e+01 3.729771074130226e+01 0 0 0 # H2 +6565 1087 1 -0.8476 5.323218618798244e+00 3.536207298727733e+01 5.992627950054981e+01 0 0 0 # O +6566 1087 2 0.4238 5.710532097071845e+00 3.628205293320897e+01 5.986612654080751e+01 0 0 0 # H1 +6567 1087 3 0.4238 5.558018102285974e+00 3.484702422652311e+01 5.910190871923324e+01 0 0 0 # H2 +6568 1088 1 -0.8476 3.010827803034751e+01 1.480964932105752e+01 5.345732285717862e+01 0 0 0 # O +6569 1088 2 0.4238 3.036770790318308e+01 1.567800867671856e+01 5.387998275216873e+01 0 0 0 # H1 +6570 1088 3 0.4238 3.082206636336868e+01 1.452375781311617e+01 5.281797516276054e+01 0 0 0 # H2 +6571 1089 1 -0.8476 2.608142104259083e+01 2.534043243347673e+01 5.500932449506821e+01 0 0 0 # O +6572 1089 2 0.4238 2.608912881113800e+01 2.460635567422795e+01 5.433030672397560e+01 0 0 0 # H1 +6573 1089 3 0.4238 2.514102704150255e+01 2.564539676869239e+01 5.515982069303098e+01 0 0 0 # H2 +6574 1090 1 -0.8476 2.002700862169118e+01 1.641527193385862e+01 2.508659941086110e+01 0 0 0 # O +6575 1090 2 0.4238 1.953621948486312e+01 1.554882573956226e+01 2.499500125949490e+01 0 0 0 # H1 +6576 1090 3 0.4238 1.937580825306447e+01 1.714788457377934e+01 2.528461456694969e+01 0 0 0 # H2 +6577 1091 1 -0.8476 1.772022917438268e+01 1.174495406207208e+01 6.460429143715977e+01 0 0 0 # O +6578 1091 2 0.4238 1.795506439448213e+01 1.252488935242347e+01 6.518441771401802e+01 0 0 0 # H1 +6579 1091 3 0.4238 1.832604359822299e+01 1.097795260036123e+01 6.481569336347843e+01 0 0 0 # H2 +6580 1092 1 -0.8476 1.511358322450033e+01 1.173038411151284e+01 4.050536115320983e+01 0 0 0 # O +6581 1092 2 0.4238 1.493298325191725e+01 1.225639816175637e+01 4.133643640941791e+01 0 0 0 # H1 +6582 1092 3 0.4238 1.500900904270216e+01 1.075490326066206e+01 4.069899627297129e+01 0 0 0 # H2 +6583 1093 1 -0.8476 2.949599215815364e+01 3.142562670266486e+01 3.488304388044234e+01 0 0 0 # O +6584 1093 2 0.4238 3.003426306374527e+01 3.067979803914579e+01 3.527546873323294e+01 0 0 0 # H1 +6585 1093 3 0.4238 2.853371253892331e+01 3.130679895142801e+01 3.512777051088899e+01 0 0 0 # H2 +6586 1094 1 -0.8476 1.187315508671491e+00 3.186014297682200e+01 4.510561613821559e+01 0 0 0 # O +6587 1094 2 0.4238 1.514303098370202e+00 3.099270687784224e+01 4.473061354130104e+01 0 0 0 # H1 +6588 1094 3 0.4238 1.805021959487799e+00 3.216359255874654e+01 4.583111617758752e+01 0 0 0 # H2 +6589 1095 1 -0.8476 1.732862228269695e+00 1.184211363022755e+01 6.157668070635663e+01 0 0 0 # O +6590 1095 2 0.4238 2.239170276484330e+00 1.147943932722741e+01 6.079430436311079e+01 0 0 0 # H1 +6591 1095 3 0.4238 2.363326998663609e+00 1.231737063939637e+01 6.219038924980433e+01 0 0 0 # H2 +6592 1096 1 -0.8476 3.155092645144051e+01 3.530517084684257e+01 4.217693827388079e+01 0 0 0 # O +6593 1096 2 0.4238 3.141647635359222e+01 3.488107182657645e+01 4.128136225096457e+01 0 0 0 # H1 +6594 1096 3 0.4238 3.203015855550048e+01 3.466691966606288e+01 4.277940423757180e+01 0 0 0 # H2 +6595 1097 1 -0.8476 1.208837234283857e+01 2.817080050790664e+01 3.299019691587374e+01 0 0 0 # O +6596 1097 2 0.4238 1.177446629640579e+01 2.904390235836507e+01 3.261716959367627e+01 0 0 0 # H1 +6597 1097 3 0.4238 1.278369896483309e+01 2.833770342932063e+01 3.368923735274066e+01 0 0 0 # H2 +6598 1098 1 -0.8476 2.246747677360868e+01 4.624116097881499e+00 5.391962410300059e+01 0 0 0 # O +6599 1098 2 0.4238 2.229290390143299e+01 4.009467346020424e+00 5.468886036736156e+01 0 0 0 # H1 +6600 1098 3 0.4238 2.344764849048536e+01 4.640926360820327e+00 5.372220570663113e+01 0 0 0 # H2 +6601 1099 1 -0.8476 6.387081088552019e-01 1.913483720921898e+01 4.531750399813418e+01 0 0 0 # O +6602 1099 2 0.4238 4.755826181942317e-01 1.931789219201332e+01 4.628697507249638e+01 0 0 0 # H1 +6603 1099 3 0.4238 1.001649098763305e+00 1.820930557915865e+01 4.520953061163038e+01 0 0 0 # H2 +6604 1100 1 -0.8476 1.937421413256234e+01 2.853437969801978e+01 6.456775401629875e+01 0 0 0 # O +6605 1100 2 0.4238 1.843751676300806e+01 2.865789210643440e+01 6.489537566222542e+01 0 0 0 # H1 +6606 1100 3 0.4238 1.968950625372705e+01 2.937828861167826e+01 6.413370120631178e+01 0 0 0 # H2 +6607 1101 1 -0.8476 1.257966645405533e+01 1.259460250657247e+01 4.905363390775194e+01 0 0 0 # O +6608 1101 2 0.4238 1.195212605743782e+01 1.244366074756770e+01 4.828982578131956e+01 0 0 0 # H1 +6609 1101 3 0.4238 1.295840756214026e+01 1.351832340219516e+01 4.899629198608280e+01 0 0 0 # H2 +6610 1102 1 -0.8476 2.088362688894550e+01 8.711683466194595e+00 6.764484023192108e+01 0 0 0 # O +6611 1102 2 0.4238 2.127812786023147e+01 8.397506260392293e+00 6.850835333108114e+01 0 0 0 # H1 +6612 1102 3 0.4238 2.065372018871322e+01 9.682213705836048e+00 6.771700092803918e+01 0 0 0 # H2 +6613 1103 1 -0.8476 1.585751128216908e+01 2.100151245447779e+01 4.548525592424470e+01 0 0 0 # O +6614 1103 2 0.4238 1.593111798652507e+01 2.188205327862948e+01 4.595346853080057e+01 0 0 0 # H1 +6615 1103 3 0.4238 1.589541009143773e+01 2.026228985993506e+01 4.615764477663912e+01 0 0 0 # H2 +6616 1104 1 -0.8476 5.148716593019648e-01 3.471649309759255e+01 4.174460292595010e+01 0 0 0 # O +6617 1104 2 0.4238 7.007674651416784e-01 3.377212183443120e+01 4.147331177206223e+01 0 0 0 # H1 +6618 1104 3 0.4238 2.372006360028232e-01 3.473887415251166e+01 4.270501487623871e+01 0 0 0 # H2 +6619 1105 1 -0.8476 2.034867999048837e+00 2.034978057151083e+01 7.042183928792473e+01 0 0 0 # O +6620 1105 2 0.4238 1.165925704190513e+00 1.985585155383278e+01 7.039074868881842e+01 0 0 0 # H1 +6621 1105 3 0.4238 2.777260431407586e+00 1.973534333523030e+01 7.015479328510133e+01 0 0 0 # H2 +6622 1106 1 -0.8476 3.513021300693121e+01 9.827988258336163e+00 3.631009976178064e+01 0 0 0 # O +6623 1106 2 0.4238 3.521992970026877e+01 9.654085356148499e+00 3.532943578749414e+01 0 0 0 # H1 +6624 1106 3 0.4238 3.453560395683463e+01 9.135368296628462e+00 3.671840209956237e+01 0 0 0 # H2 +6625 1107 1 -0.8476 3.350351224947484e+01 1.807913640180652e+01 4.130567639171765e+01 0 0 0 # O +6626 1107 2 0.4238 3.274500707809737e+01 1.748321520726980e+01 4.156938276021069e+01 0 0 0 # H1 +6627 1107 3 0.4238 3.405860584444086e+01 1.828817530032762e+01 4.211076461812150e+01 0 0 0 # H2 +6628 1108 1 -0.8476 2.707670529510899e+01 9.902384774486093e+00 6.283314821909915e+01 0 0 0 # O +6629 1108 2 0.4238 2.754785312556600e+01 9.414284838572186e+00 6.356783957984936e+01 0 0 0 # H1 +6630 1108 3 0.4238 2.712729041750631e+01 1.088687781842389e+01 6.300110003586932e+01 0 0 0 # H2 +6631 1109 1 -0.8476 2.740019248992764e+01 2.796433424862786e+01 5.586730697792979e+01 0 0 0 # O +6632 1109 2 0.4238 2.668650004480321e+01 2.837461164909253e+01 5.643502940320831e+01 0 0 0 # H1 +6633 1109 3 0.4238 2.709583426268516e+01 2.706777929909733e+01 5.554551746202559e+01 0 0 0 # H2 +6634 1110 1 -0.8476 6.087248973328427e+00 1.691299288699594e+01 5.950107409201999e+01 0 0 0 # O +6635 1110 2 0.4238 5.095522933006103e+00 1.703969983932959e+01 5.948062856463148e+01 0 0 0 # H1 +6636 1110 3 0.4238 6.299366839244787e+00 1.599814566307064e+01 5.984466363678699e+01 0 0 0 # H2 +6637 1111 1 -0.8476 8.736385786828456e-01 8.216000248736492e+00 6.748611527799157e+01 0 0 0 # O +6638 1111 2 0.4238 8.972675587799427e-01 8.205005222861713e+00 6.848577217693790e+01 0 0 0 # H1 +6639 1111 3 0.4238 1.505175533972513e+00 7.527180437526923e+00 6.713019186679273e+01 0 0 0 # H2 +6640 1112 1 -0.8476 6.509035127774647e+00 1.435252017564998e+01 4.938473980501049e+01 0 0 0 # O +6641 1112 2 0.4238 6.047345172019155e+00 1.523339935703885e+01 4.928039677732257e+01 0 0 0 # H1 +6642 1112 3 0.4238 7.477257504236420e+00 1.450508244956085e+01 4.958288973738021e+01 0 0 0 # H2 +6643 1113 1 -0.8476 2.801065027363033e+01 2.643696286179419e+01 7.028216567747637e+01 0 0 0 # O +6644 1113 2 0.4238 2.783914820221220e+01 2.728246709009008e+01 7.078783636846563e+01 0 0 0 # H1 +6645 1113 3 0.4238 2.821518726848089e+01 2.665496334820439e+01 6.932789443092534e+01 0 0 0 # H2 +6646 1114 1 -0.8476 2.660055058787184e+01 3.502215646958797e+01 2.495068076253841e+01 0 0 0 # O +6647 1114 2 0.4238 2.742767952772516e+01 3.557238487029986e+01 2.506513406655806e+01 0 0 0 # H1 +6648 1114 3 0.4238 2.579864492521892e+01 3.561949295954317e+01 2.496206315349634e+01 0 0 0 # H2 +6649 1115 1 -0.8476 1.971260811612046e+01 2.267172987755768e+01 6.973165227563639e+01 0 0 0 # O +6650 1115 2 0.4238 1.981200276136775e+01 2.230887969660591e+01 6.880512457202333e+01 0 0 0 # H1 +6651 1115 3 0.4238 1.910919703231713e+01 2.207482544066188e+01 7.026041809337438e+01 0 0 0 # H2 +6652 1116 1 -0.8476 8.150734792452711e+00 1.815877958308561e+01 4.211042772695551e+01 0 0 0 # O +6653 1116 2 0.4238 7.159657975459329e+00 1.828425964163063e+01 4.215531238586663e+01 0 0 0 # H1 +6654 1116 3 0.4238 8.361333880567267e+00 1.718228263483605e+01 4.206465800994361e+01 0 0 0 # H2 +6655 1117 1 -0.8476 9.021994786234865e+00 1.754810977842674e+01 2.894699928929657e+01 0 0 0 # O +6656 1117 2 0.4238 8.872407149603681e+00 1.709944896953524e+01 2.982808966302863e+01 0 0 0 # H1 +6657 1117 3 0.4238 8.899264321905045e+00 1.853513669362205e+01 2.905048035390730e+01 0 0 0 # H2 +6658 1118 1 -0.8476 1.927183405826165e+01 1.417798231528459e+01 6.463107505938514e+01 0 0 0 # O +6659 1118 2 0.4238 1.928675588693665e+01 1.486992581345930e+01 6.390928231687909e+01 0 0 0 # H1 +6660 1118 3 0.4238 2.017649241181271e+01 1.375925117572791e+01 6.471013658066961e+01 0 0 0 # H2 +6661 1119 1 -0.8476 7.856951447872507e+00 1.110327508694746e+01 5.557343677834659e+01 0 0 0 # O +6662 1119 2 0.4238 7.775650693941026e+00 1.105798719475887e+01 5.656909354477084e+01 0 0 0 # H1 +6663 1119 3 0.4238 7.183083556743264e+00 1.174823449326421e+01 5.521298896132269e+01 0 0 0 # H2 +6664 1120 1 -0.8476 3.689217732900946e+00 1.713508467620732e+01 5.411755548505405e+01 0 0 0 # O +6665 1120 2 0.4238 3.179034299018321e+00 1.650887854911071e+01 5.470710783349792e+01 0 0 0 # H1 +6666 1120 3 0.4238 3.185016146840291e+00 1.799403483392153e+01 5.402823242989771e+01 0 0 0 # H2 +6667 1121 1 -0.8476 1.382420349513468e+01 2.821636009033005e+01 3.503474530357359e+01 0 0 0 # O +6668 1121 2 0.4238 1.465239639489878e+01 2.837799772289213e+01 3.557136715802371e+01 0 0 0 # H1 +6669 1121 3 0.4238 1.311332551900587e+01 2.886068905985089e+01 3.531667774200302e+01 0 0 0 # H2 +6670 1122 1 -0.8476 1.246573855136692e+01 2.679611001286139e+01 4.515764215912788e+01 0 0 0 # O +6671 1122 2 0.4238 1.201578465510143e+01 2.596682721014984e+01 4.482624399257282e+01 0 0 0 # H1 +6672 1122 3 0.4238 1.331839614260474e+01 2.655100716252644e+01 4.561904528059866e+01 0 0 0 # H2 +6673 1123 1 -0.8476 3.343358032762779e+01 1.065987297402782e+01 5.829790314019596e+01 0 0 0 # O +6674 1123 2 0.4238 3.296154121824969e+01 9.801276555037498e+00 5.849786438749329e+01 0 0 0 # H1 +6675 1123 3 0.4238 3.441793513119045e+01 1.049343687923988e+01 5.824012878192264e+01 0 0 0 # H2 +6676 1124 1 -0.8476 2.725313450939387e+01 1.062273885342286e+01 5.006850753288524e+01 0 0 0 # O +6677 1124 2 0.4238 2.763009051120704e+01 1.055872163465012e+01 4.914449499240990e+01 0 0 0 # H1 +6678 1124 3 0.4238 2.768368669856831e+01 1.138483190604057e+01 5.055206952138990e+01 0 0 0 # H2 +6679 1125 1 -0.8476 1.126358776505993e+01 1.837617669364487e+01 4.922463302299933e+01 0 0 0 # O +6680 1125 2 0.4238 1.155539024731136e+01 1.802878758943944e+01 4.833347348345094e+01 0 0 0 # H1 +6681 1125 3 0.4238 1.157836553315475e+01 1.775624510944316e+01 4.994337705797572e+01 0 0 0 # H2 +6682 1126 1 -0.8476 3.048602238269585e+01 4.145027421380423e+00 3.574194771028443e+01 0 0 0 # O +6683 1126 2 0.4238 2.971605928726504e+01 4.296295211377088e+00 3.636184133385902e+01 0 0 0 # H1 +6684 1126 3 0.4238 3.069625453451204e+01 4.994544780135380e+00 3.525809244781971e+01 0 0 0 # H2 +6685 1127 1 -0.8476 3.591165168324749e+01 1.360359979441914e+01 5.916345415792944e+01 0 0 0 # O +6686 1127 2 0.4238 3.583511348782507e+01 1.264296187388014e+01 5.889641503113513e+01 0 0 0 # H1 +6687 1127 3 0.4238 3.561989177211550e+01 1.370955890433357e+01 6.011405503300133e+01 0 0 0 # H2 +6688 1128 1 -0.8476 2.368508415326320e+01 7.666883914469951e+00 4.739824387655649e+01 0 0 0 # O +6689 1128 2 0.4238 2.412939021460371e+01 8.511258406449121e+00 4.709888293387733e+01 0 0 0 # H1 +6690 1128 3 0.4238 2.286156440619856e+01 7.890341002889374e+00 4.791966058811639e+01 0 0 0 # H2 +6691 1129 1 -0.8476 2.148031821222626e+01 3.514763620795968e+00 3.686684068212573e+01 0 0 0 # O +6692 1129 2 0.4238 2.118842533522803e+01 4.039398174800246e+00 3.606712176830189e+01 0 0 0 # H1 +6693 1129 3 0.4238 2.099093733700510e+01 2.643014345097393e+00 3.689035167369408e+01 0 0 0 # H2 +6694 1130 1 -0.8476 5.377665561630296e+00 2.883494457514968e+01 6.765733748231006e+01 0 0 0 # O +6695 1130 2 0.4238 5.672974995281483e+00 2.950645256090141e+01 6.697773274735958e+01 0 0 0 # H1 +6696 1130 3 0.4238 5.371507033630524e+00 2.792395415006868e+01 6.724496417185838e+01 0 0 0 # H2 +6697 1131 1 -0.8476 1.857722255057208e+01 6.419223155604257e-01 4.744765285953910e+01 0 0 0 # O +6698 1131 2 0.4238 1.898157841877899e+01 5.010687903131836e-02 4.675034085368277e+01 0 0 0 # H1 +6699 1131 3 0.4238 1.900988583444192e+01 4.602566379867287e-01 4.833071190248019e+01 0 0 0 # H2 +6700 1132 1 -0.8476 3.426939417132452e+01 5.734818394922597e+00 2.796552348992544e+01 0 0 0 # O +6701 1132 2 0.4238 3.416019383384077e+01 5.908007338063969e+00 2.698671088989592e+01 0 0 0 # H1 +6702 1132 3 0.4238 3.483729947540282e+01 6.451913769471050e+00 2.836956682254712e+01 0 0 0 # H2 +6703 1133 1 -0.8476 1.093958020139279e+00 1.349101069202671e+01 4.613309346553731e+01 0 0 0 # O +6704 1133 2 0.4238 1.292178935554945e+00 1.363396611149116e+01 4.710276631336340e+01 0 0 0 # H1 +6705 1133 3 0.4238 1.337734915756770e+00 1.431296476908961e+01 4.561835320978437e+01 0 0 0 # H2 +6706 1134 1 -0.8476 2.109940708075617e+00 2.078493381593804e+01 5.950539789180520e+01 0 0 0 # O +6707 1134 2 0.4238 1.898781569664879e+00 2.115102844876935e+01 5.859909785037686e+01 0 0 0 # H1 +6708 1134 3 0.4238 1.272898192778338e+00 2.043698001912747e+01 5.992763148754714e+01 0 0 0 # H2 +6709 1135 1 -0.8476 2.080318100225156e+01 1.810640981999359e+01 5.651578078218800e+01 0 0 0 # O +6710 1135 2 0.4238 2.069844654280471e+01 1.910090642969520e+01 5.651514864647077e+01 0 0 0 # H1 +6711 1135 3 0.4238 2.157841375141674e+01 1.785327093661842e+01 5.709451051491946e+01 0 0 0 # H2 +6712 1136 1 -0.8476 3.579571571166564e+01 1.492677614814361e+01 3.157401127902837e+01 0 0 0 # O +6713 1136 2 0.4238 3.522380188459601e+01 1.499603784373891e+01 3.075663093990508e+01 0 0 0 # H1 +6714 1136 3 0.4238 3.562094447325389e+01 1.571017088648909e+01 3.217045149003025e+01 0 0 0 # H2 +6715 1137 1 -0.8476 2.631285694152086e+01 1.987136927484626e+01 4.072018211648447e+01 0 0 0 # O +6716 1137 2 0.4238 2.701471577609667e+01 1.923557632320513e+01 4.039900516548006e+01 0 0 0 # H1 +6717 1137 3 0.4238 2.659889017444017e+01 2.027153955382093e+01 4.159083811648781e+01 0 0 0 # H2 +6718 1138 1 -0.8476 3.268775457316914e+01 1.033287100187698e+01 6.992737083788694e+01 0 0 0 # O +6719 1138 2 0.4238 3.324737000887974e+01 1.111821524814308e+01 6.966268572189564e+01 0 0 0 # H1 +6720 1138 3 0.4238 3.327195145035818e+01 9.528415276099476e+00 7.003488000994255e+01 0 0 0 # H2 +6721 1139 1 -0.8476 5.065426170505270e+00 3.540446940058975e+01 3.532424593467321e+01 0 0 0 # O +6722 1139 2 0.4238 4.490042773868966e+00 3.458660764201174e+01 3.531883284867909e+01 0 0 0 # H1 +6723 1139 3 0.4238 5.138674101033389e+00 3.575428892855712e+01 3.625819146012758e+01 0 0 0 # H2 +6724 1140 1 -0.8476 2.278994114872130e+01 2.072403576119664e+01 6.229185495215439e+01 0 0 0 # O +6725 1140 2 0.4238 2.322428316162381e+01 2.162313746984558e+01 6.234622652856931e+01 0 0 0 # H1 +6726 1140 3 0.4238 2.285261583334409e+01 2.026932354463345e+01 6.318028154837171e+01 0 0 0 # H2 +6727 1141 1 -0.8476 1.202572139428987e+01 2.759713949688329e+01 5.965618453122885e+01 0 0 0 # O +6728 1141 2 0.4238 1.227874888891371e+01 2.774779860496020e+01 6.061183725612173e+01 0 0 0 # H1 +6729 1141 3 0.4238 1.190748495725510e+01 2.661763511136199e+01 5.949313695791092e+01 0 0 0 # H2 +6730 1142 1 -0.8476 2.207865094524341e+00 2.455496886086551e+01 7.032411669063380e+01 0 0 0 # O +6731 1142 2 0.4238 1.367023691554126e+00 2.401654511104971e+01 7.026862973594993e+01 0 0 0 # H1 +6732 1142 3 0.4238 2.985462864063644e+00 2.394424700581801e+01 7.047362830983849e+01 0 0 0 # H2 +6733 1143 1 -0.8476 3.481808302678494e+01 3.247788754511993e+01 5.276852273349010e+01 0 0 0 # O +6734 1143 2 0.4238 3.572659134803427e+01 3.260148902755717e+01 5.236936295935912e+01 0 0 0 # H1 +6735 1143 3 0.4238 3.417285784826242e+01 3.310231363195805e+01 5.232832987827617e+01 0 0 0 # H2 +6736 1144 1 -0.8476 1.422884204520344e+01 2.067149403343152e+01 4.239734473883723e+01 0 0 0 # O +6737 1144 2 0.4238 1.419530876440625e+01 2.005309151737680e+01 4.161220331341468e+01 0 0 0 # H1 +6738 1144 3 0.4238 1.390433174577775e+01 2.019251289664594e+01 4.321298151168655e+01 0 0 0 # H2 +6739 1145 1 -0.8476 1.711674928280386e+01 5.494627020942659e+00 6.722375495090806e+01 0 0 0 # O +6740 1145 2 0.4238 1.810322780990747e+01 5.505105809841000e+00 6.706022071730057e+01 0 0 0 # H1 +6741 1145 3 0.4238 1.675318548777990e+01 6.421275081294493e+00 6.712816273341778e+01 0 0 0 # H2 +6742 1146 1 -0.8476 4.869694179546647e+00 1.173263872640532e+01 4.610097108403860e+01 0 0 0 # O +6743 1146 2 0.4238 4.880057333120982e+00 1.261149765514712e+01 4.562400901311472e+01 0 0 0 # H1 +6744 1146 3 0.4238 5.634928223331141e+00 1.169307260687287e+01 4.674350093190890e+01 0 0 0 # H2 +6745 1147 1 -0.8476 1.758164169336756e+00 5.660518385419812e+00 2.799983454302403e+01 0 0 0 # O +6746 1147 2 0.4238 2.740622857684018e+00 5.493123268629363e+00 2.808197427431919e+01 0 0 0 # H1 +6747 1147 3 0.4238 1.601100393424773e+00 6.624492722748096e+00 2.778517765373435e+01 0 0 0 # H2 +6748 1148 1 -0.8476 9.518981169341876e+00 9.149026069677912e+00 4.974396127526594e+01 0 0 0 # O +6749 1148 2 0.4238 9.598829793869044e+00 9.368042527647471e+00 5.071640623609249e+01 0 0 0 # H1 +6750 1148 3 0.4238 1.042342290203931e+01 8.934429905933786e+00 4.937527869306073e+01 0 0 0 # H2 +6751 1149 1 -0.8476 6.882368881835159e+00 1.752899785225633e+01 3.378587401162383e+01 0 0 0 # O +6752 1149 2 0.4238 7.781707799032390e+00 1.791551022803300e+01 3.399030224519321e+01 0 0 0 # H1 +6753 1149 3 0.4238 6.508087963967570e+00 1.710213111017688e+01 3.460909438541061e+01 0 0 0 # H2 +6754 1150 1 -0.8476 3.541050815574435e+01 8.559781545129434e+00 4.239077893282413e+01 0 0 0 # O +6755 1150 2 0.4238 3.500312362712919e+01 9.279565801395277e+00 4.295286583331392e+01 0 0 0 # H1 +6756 1150 3 0.4238 3.550296192096103e+01 8.884184327023380e+00 4.144939253585483e+01 0 0 0 # H2 +6757 1151 1 -0.8476 9.475982784933670e+00 1.133805751435592e+01 4.794518554611881e+01 0 0 0 # O +6758 1151 2 0.4238 1.000483631579273e+01 1.119496834840758e+01 4.710862553039641e+01 0 0 0 # H1 +6759 1151 3 0.4238 9.444284865664327e+00 1.048691384917057e+01 4.846915398812853e+01 0 0 0 # H2 +6760 1152 1 -0.8476 6.482121048985989e+00 1.384880775689183e+01 5.550853722234088e+01 0 0 0 # O +6761 1152 2 0.4238 7.178577428015189e+00 1.397836064022204e+01 5.480273428967971e+01 0 0 0 # H1 +6762 1152 3 0.4238 5.943878395574959e+00 1.468624101344471e+01 5.560337182497711e+01 0 0 0 # H2 +6763 1153 1 -0.8476 1.417747850375317e+01 1.625272975989045e+01 6.999972713934700e+01 0 0 0 # O +6764 1153 2 0.4238 1.452539651088014e+01 1.636677534432491e+01 6.906916827504691e+01 0 0 0 # H1 +6765 1153 3 0.4238 1.490727685062634e+01 1.590457372555703e+01 7.058809342110450e+01 0 0 0 # H2 +6766 1154 1 -0.8476 2.556929899604290e+01 2.584915646067775e+01 3.117580783060979e+01 0 0 0 # O +6767 1154 2 0.4238 2.604663625720264e+01 2.525371419145202e+01 3.182202053252659e+01 0 0 0 # H1 +6768 1154 3 0.4238 2.462370311623399e+01 2.554021613787207e+01 3.107383960690741e+01 0 0 0 # H2 +6769 1155 1 -0.8476 8.553308636230259e+00 8.463156780164629e+00 2.483640490946986e+01 0 0 0 # O +6770 1155 2 0.4238 8.714882771685771e+00 9.088116004646974e+00 2.560015420032211e+01 0 0 0 # H1 +6771 1155 3 0.4238 8.226039963930651e+00 8.980650642371357e+00 2.404577950558251e+01 0 0 0 # H2 +6772 1156 1 -0.8476 1.147881162963037e+01 3.249037041319549e+01 3.627423172851898e+01 0 0 0 # O +6773 1156 2 0.4238 1.186179805081595e+01 3.156965148623571e+01 3.619945681633880e+01 0 0 0 # H1 +6774 1156 3 0.4238 1.184139041268012e+01 3.306291514472556e+01 3.553889344998476e+01 0 0 0 # H2 +6775 1157 1 -0.8476 3.271129241231860e+01 1.403138704922487e+01 3.411856866159985e+01 0 0 0 # O +6776 1157 2 0.4238 3.256483735701072e+01 1.332913320312625e+01 3.481526348508362e+01 0 0 0 # H1 +6777 1157 3 0.4238 3.214602653829501e+01 1.482976449822982e+01 3.432608049201024e+01 0 0 0 # H2 +6778 1158 1 -0.8476 2.108361311076299e+01 2.003085255696703e+01 3.246366499731255e+01 0 0 0 # O +6779 1158 2 0.4238 2.119970855294212e+01 1.939432791254968e+01 3.170120099148280e+01 0 0 0 # H1 +6780 1158 3 0.4238 2.080013369758605e+01 2.092326931887836e+01 3.211263098440883e+01 0 0 0 # H2 +6781 1159 1 -0.8476 3.235557066744063e+01 1.776860195133332e+01 3.805201024246686e+01 0 0 0 # O +6782 1159 2 0.4238 3.198662679712914e+01 1.690556292445640e+01 3.839702804864631e+01 0 0 0 # H1 +6783 1159 3 0.4238 3.168168616724881e+01 1.820436102483888e+01 3.745536383401308e+01 0 0 0 # H2 +6784 1160 1 -0.8476 4.361759053401048e+00 1.329473690288445e+01 5.881268998517140e+01 0 0 0 # O +6785 1160 2 0.4238 4.068396469846053e+00 1.234453950876661e+01 5.870754000800123e+01 0 0 0 # H1 +6786 1160 3 0.4238 3.563117013723406e+00 1.387404721772577e+01 5.897567360508415e+01 0 0 0 # H2 +6787 1161 1 -0.8476 3.072874254046449e+01 1.574350417274155e+01 3.452818513461411e+01 0 0 0 # O +6788 1161 2 0.4238 3.078744727258928e+01 1.662757379363159e+01 3.499183140823739e+01 0 0 0 # H1 +6789 1161 3 0.4238 2.986945907318973e+01 1.529478904197240e+01 3.477370470666781e+01 0 0 0 # H2 +6790 1162 1 -0.8476 3.034573336275733e+01 1.907005472673320e+01 4.053461984851349e+01 0 0 0 # O +6791 1162 2 0.4238 3.112520282921723e+01 1.878488156421509e+01 3.997685929519542e+01 0 0 0 # H1 +6792 1162 3 0.4238 2.950152620104087e+01 1.895548531447861e+01 4.001099657598355e+01 0 0 0 # H2 +6793 1163 1 -0.8476 3.828761066429221e+00 3.650490874073608e+01 2.503199575974122e+01 0 0 0 # O +6794 1163 2 0.4238 4.640399606713055e+00 3.658695309853926e+01 2.445363184293380e+01 0 0 0 # H1 +6795 1163 3 0.4238 4.108285644391043e+00 3.632312629085968e+01 2.597476527990812e+01 0 0 0 # H2 +6796 1164 1 -0.8476 2.163443330968092e+01 3.085946049677530e+01 6.575147149988906e+01 0 0 0 # O +6797 1164 2 0.4238 2.158840668301919e+01 3.034584106957953e+01 6.489469274030611e+01 0 0 0 # H1 +6798 1164 3 0.4238 2.155824247930165e+01 3.183763773801660e+01 6.555819074880645e+01 0 0 0 # H2 +6799 1165 1 -0.8476 3.420901287695416e+01 1.937423126561179e+01 6.782490019301044e+01 0 0 0 # O +6800 1165 2 0.4238 3.484787388833887e+01 1.974551188980601e+01 6.715110459558545e+01 0 0 0 # H1 +6801 1165 3 0.4238 3.379494811126976e+01 1.853771770267443e+01 6.746602886575899e+01 0 0 0 # H2 +6802 1166 1 -0.8476 5.189123897991935e+00 2.154718688807701e+01 5.325517479418457e+01 0 0 0 # O +6803 1166 2 0.4238 4.314126366188891e+00 2.169419803580094e+01 5.279391545653924e+01 0 0 0 # H1 +6804 1166 3 0.4238 5.795844159928049e+00 2.232105529831787e+01 5.307348456264136e+01 0 0 0 # H2 +6805 1167 1 -0.8476 2.311548960988876e+01 2.503692619713856e+01 3.029208721140953e+01 0 0 0 # O +6806 1167 2 0.4238 2.237797927554283e+01 2.479046569496942e+01 3.092083909362251e+01 0 0 0 # H1 +6807 1167 3 0.4238 2.279839705442856e+01 2.575363171865091e+01 2.967097634577691e+01 0 0 0 # H2 +6808 1168 1 -0.8476 7.056542322171101e+00 1.264722063109008e+01 6.676312905524919e+01 0 0 0 # O +6809 1168 2 0.4238 7.577953663152079e+00 1.314980119102215e+01 6.607353772964396e+01 0 0 0 # H1 +6810 1168 3 0.4238 6.817164439318752e+00 1.174391675167013e+01 6.640713252354323e+01 0 0 0 # H2 +6811 1169 1 -0.8476 1.303167134584583e+01 1.924568760910174e+01 6.692385643262098e+01 0 0 0 # O +6812 1169 2 0.4238 1.218031160074233e+01 1.873347393609063e+01 6.703706841223584e+01 0 0 0 # H1 +6813 1169 3 0.4238 1.380491511441583e+01 1.866987985549459e+01 6.718943639674252e+01 0 0 0 # H2 +6814 1170 1 -0.8476 2.559421068453173e+01 3.243960603081619e+01 7.008061657483309e+01 0 0 0 # O +6815 1170 2 0.4238 2.538769497494251e+01 3.149031010731946e+01 7.031764342291392e+01 0 0 0 # H1 +6816 1170 3 0.4238 2.655103138541666e+01 3.251229107774206e+01 6.979918409125041e+01 0 0 0 # H2 +6817 1171 1 -0.8476 1.676773844292324e+01 7.278941027918491e+00 4.775302022159772e+01 0 0 0 # O +6818 1171 2 0.4238 1.698678942275446e+01 8.086481504602142e+00 4.720539967277981e+01 0 0 0 # H1 +6819 1171 3 0.4238 1.580386697827683e+01 7.043366706845333e+00 4.762872318438956e+01 0 0 0 # H2 +6820 1172 1 -0.8476 6.445697185051459e+00 3.467871415024963e+01 2.493243782176068e+01 0 0 0 # O +6821 1172 2 0.4238 5.878444669805996e+00 3.461281530556531e+01 2.575333675657744e+01 0 0 0 # H1 +6822 1172 3 0.4238 6.943274787488289e+00 3.554609775915805e+01 2.493987673303780e+01 0 0 0 # H2 +6823 1173 1 -0.8476 2.034103056928286e+01 2.062632967975832e+01 2.501340862731406e+01 0 0 0 # O +6824 1173 2 0.4238 2.116129293716344e+01 2.097124237124323e+01 2.455712134035910e+01 0 0 0 # H1 +6825 1173 3 0.4238 1.959318779201554e+01 2.127918895823306e+01 2.489299622741042e+01 0 0 0 # H2 +6826 1174 1 -0.8476 4.249103400611850e+00 6.025303283164233e+00 3.453624159525425e+01 0 0 0 # O +6827 1174 2 0.4238 4.309039086536578e+00 5.566974055973940e+00 3.364948613583513e+01 0 0 0 # H1 +6828 1174 3 0.4238 4.140375409562563e+00 7.009443344528073e+00 3.439609962491598e+01 0 0 0 # H2 +6829 1175 1 -0.8476 3.073388017512088e+01 2.264557101980082e+01 2.503905369914724e+01 0 0 0 # O +6830 1175 2 0.4238 3.127467881459961e+01 2.346606118388930e+01 2.522432627919852e+01 0 0 0 # H1 +6831 1175 3 0.4238 3.133677376384337e+01 2.191367086001964e+01 2.472150893058769e+01 0 0 0 # H2 +6832 1176 1 -0.8476 1.634640905774229e+01 2.406670656777125e+01 2.477216646017966e+01 0 0 0 # O +6833 1176 2 0.4238 1.559916969501038e+01 2.357886980491880e+01 2.522343339905964e+01 0 0 0 # H1 +6834 1176 3 0.4238 1.643648576058940e+01 2.374126487444380e+01 2.383090819851675e+01 0 0 0 # H2 +6835 1177 1 -0.8476 1.602134974569886e+01 1.921709043996322e+01 6.064019947933465e+01 0 0 0 # O +6836 1177 2 0.4238 1.628624823437740e+01 2.017383338170568e+01 6.051992919040960e+01 0 0 0 # H1 +6837 1177 3 0.4238 1.610003621546381e+01 1.873709426166777e+01 5.976646879238287e+01 0 0 0 # H2 +6838 1178 1 -0.8476 1.946156882870250e+01 6.648756304222347e+00 4.697835532280860e+01 0 0 0 # O +6839 1178 2 0.4238 1.975391156432324e+01 6.431065953205788e+00 4.790955876836314e+01 0 0 0 # H1 +6840 1178 3 0.4238 1.848669505142247e+01 6.871498978710179e+00 4.697854972119635e+01 0 0 0 # H2 +6841 1179 1 -0.8476 1.972067335866425e+01 3.342266633678317e+01 6.757235594962931e+01 0 0 0 # O +6842 1179 2 0.4238 2.069741471845537e+01 3.362546611819193e+01 6.764193827195513e+01 0 0 0 # H1 +6843 1179 3 0.4238 1.944075001666163e+01 3.286036321663369e+01 6.835046343354330e+01 0 0 0 # H2 +6844 1180 1 -0.8476 1.956679262595010e+01 1.092695038792403e+01 4.092932870062089e+01 0 0 0 # O +6845 1180 2 0.4238 2.022310458379570e+01 1.069350959812173e+01 4.021186566051023e+01 0 0 0 # H1 +6846 1180 3 0.4238 1.890690341234085e+01 1.158936183677107e+01 4.057471553194136e+01 0 0 0 # H2 +6847 1181 1 -0.8476 1.298075035124205e+00 3.636878767335317e+01 3.971438046076831e+01 0 0 0 # O +6848 1181 2 0.4238 1.734628504708463e+00 6.346806227951831e-01 3.979685907729469e+01 0 1 0 # H1 +6849 1181 3 0.4238 1.274685648127717e+00 3.592564314071006e+01 4.061052167570737e+01 0 0 0 # H2 +6850 1182 1 -0.8476 2.887024430999137e+01 3.246581894397853e+01 6.447622329881686e+01 0 0 0 # O +6851 1182 2 0.4238 2.796109787594151e+01 3.250168557411587e+01 6.489114445242213e+01 0 0 0 # H1 +6852 1182 3 0.4238 2.897584455920483e+01 3.160480219778874e+01 6.397873765471406e+01 0 0 0 # H2 +6853 1183 1 -0.8476 1.556403588417855e+01 1.127268425126011e+01 6.763884292091936e+01 0 0 0 # O +6854 1183 2 0.4238 1.641494406727704e+01 1.120108671452439e+01 6.711843704889948e+01 0 0 0 # H1 +6855 1183 3 0.4238 1.531003904680594e+01 1.223543223692855e+01 6.773155288008471e+01 0 0 0 # H2 +6856 1184 1 -0.8476 2.059061469721830e+01 3.369453096621511e+01 4.403729902473314e+01 0 0 0 # O +6857 1184 2 0.4238 2.055019717688932e+01 3.344964833545679e+01 4.306859260684528e+01 0 0 0 # H1 +6858 1184 3 0.4238 1.988696356438959e+01 3.319052092539856e+01 4.453814047848363e+01 0 0 0 # H2 +6859 1185 1 -0.8476 1.263857085057959e+01 2.596480577022664e+01 5.356167592323407e+01 0 0 0 # O +6860 1185 2 0.4238 1.300516012613861e+01 2.669479340564775e+01 5.298485403735584e+01 0 0 0 # H1 +6861 1185 3 0.4238 1.337862300906940e+01 2.556235139581000e+01 5.410051403499898e+01 0 0 0 # H2 +6862 1186 1 -0.8476 1.408504564662102e+01 7.902005551730783e+00 6.995417274246925e+01 0 0 0 # O +6863 1186 2 0.4238 1.368260164889185e+01 7.367776882797311e+00 6.921078067313323e+01 0 0 0 # H1 +6864 1186 3 0.4238 1.346896170487306e+01 8.651075901389678e+00 7.019774490228707e+01 0 0 0 # H2 +6865 1187 1 -0.8476 1.159700417412370e+01 3.433767294494867e+01 4.882843560847357e+01 0 0 0 # O +6866 1187 2 0.4238 1.108977727260040e+01 3.370199452943631e+01 4.941035215994761e+01 0 0 0 # H1 +6867 1187 3 0.4238 1.233159816200538e+01 3.384692925975803e+01 4.835988960039884e+01 0 0 0 # H2 +6868 1188 1 -0.8476 1.535281728571709e+00 3.413238072886780e+01 4.828840229287139e+01 0 0 0 # O +6869 1188 2 0.4238 1.844523339851281e+00 3.483976646237408e+01 4.892398727567195e+01 0 0 0 # H1 +6870 1188 3 0.4238 2.328710600351851e+00 3.367035108471521e+01 4.789217956214502e+01 0 0 0 # H2 +6871 1189 1 -0.8476 3.468767069974525e+01 2.455014776369073e+01 5.816167957733014e+01 0 0 0 # O +6872 1189 2 0.4238 3.403102405206248e+01 2.508021452623375e+01 5.869818450941848e+01 0 0 0 # H1 +6873 1189 3 0.4238 3.420795853743223e+01 2.382084261108761e+01 5.767384418647965e+01 0 0 0 # H2 +6874 1190 1 -0.8476 1.065024889045356e+01 1.564609931798950e+01 3.665337288628741e+01 0 0 0 # O +6875 1190 2 0.4238 1.111686798581948e+01 1.578062406688189e+01 3.577920880178154e+01 0 0 0 # H1 +6876 1190 3 0.4238 1.131505845486873e+01 1.536817542904555e+01 3.734675567224848e+01 0 0 0 # H2 +6877 1191 1 -0.8476 3.610438250014475e+01 6.259715580983670e+00 7.019515712958007e+01 0 0 0 # O +6878 1191 2 0.4238 3.372391037746637e-01 6.737240566770666e+00 7.036084881139688e+01 1 0 0 # H1 +6879 1191 3 0.4238 3.615120727719089e+01 5.781401421256614e+00 6.931822142914530e+01 0 0 0 # H2 +6880 1192 1 -0.8476 3.237672050448636e+01 2.885409842274603e+01 6.354652983853825e+01 0 0 0 # O +6881 1192 2 0.4238 3.223810668386738e+01 2.815571283502594e+01 6.284436391218075e+01 0 0 0 # H1 +6882 1192 3 0.4238 3.250135961814660e+01 2.841302846544566e+01 6.443530179448940e+01 0 0 0 # H2 +6883 1193 1 -0.8476 6.030385244207986e+00 3.231837473399371e+01 7.012977722250918e+01 0 0 0 # O +6884 1193 2 0.4238 5.912464534464646e+00 3.232606588857199e+01 6.913678741166991e+01 0 0 0 # H1 +6885 1193 3 0.4238 6.721587637190269e+00 3.163972164606897e+01 7.037809646740440e+01 0 0 0 # H2 +6886 1194 1 -0.8476 1.427274539448697e+01 1.862920788799295e+01 2.482824508076565e+01 0 0 0 # O +6887 1194 2 0.4238 1.479648919531191e+01 1.780157425149507e+01 2.503000782451519e+01 0 0 0 # H1 +6888 1194 3 0.4238 1.477721381633648e+01 1.919141381785527e+01 2.417293651711143e+01 0 0 0 # H2 +6889 1195 1 -0.8476 1.448598263753887e+01 3.623851240866220e+01 7.008072758180344e+01 0 0 0 # O +6890 1195 2 0.4238 1.497954437328673e+01 3.541214246533755e+01 7.035184146216723e+01 0 0 0 # H1 +6891 1195 3 0.4238 1.481413139881753e+01 3.654465806020121e+01 6.918709094737980e+01 0 0 0 # H2 +6892 1196 1 -0.8476 1.265401492225631e+01 1.273947086304100e+01 4.544074752301090e+01 0 0 0 # O +6893 1196 2 0.4238 1.183044457490213e+01 1.243598570167757e+01 4.496155876841474e+01 0 0 0 # H1 +6894 1196 3 0.4238 1.335607366831842e+01 1.298689170494075e+01 4.477299781985922e+01 0 0 0 # H2 +6895 1197 1 -0.8476 5.589141775264015e+00 9.338086561038921e+00 5.126508971718000e+01 0 0 0 # O +6896 1197 2 0.4238 5.164720249896343e+00 9.281220859747158e+00 5.216876326075699e+01 0 0 0 # H1 +6897 1197 3 0.4238 6.298147118672746e+00 8.637432778834668e+00 5.118515905863071e+01 0 0 0 # H2 +6898 1198 1 -0.8476 8.395545244298374e+00 1.482781341118603e+01 5.737236654555916e+01 0 0 0 # O +6899 1198 2 0.4238 8.435560683419498e+00 1.582206637209901e+01 5.747162897920833e+01 0 0 0 # H1 +6900 1198 3 0.4238 7.577378794197510e+00 1.457717248823317e+01 5.685489577160997e+01 0 0 0 # H2 +6901 1199 1 -0.8476 1.702202373301815e+01 2.042680140866644e+01 4.200292651869658e+01 0 0 0 # O +6902 1199 2 0.4238 1.603888722842150e+01 2.031048819722336e+01 4.214401894123626e+01 0 0 0 # H1 +6903 1199 3 0.4238 1.729403087506073e+01 1.996749692953741e+01 4.115732334328211e+01 0 0 0 # H2 +6904 1200 1 -0.8476 7.699278146354821e-01 3.246530885661458e+01 6.756235481826383e+01 1 0 0 # O +6905 1200 2 0.4238 1.008908368425388e+00 3.296864282748696e+01 6.839273811254823e+01 1 0 0 # H1 +6906 1200 3 0.4238 3.655012283118934e+01 3.195986768853666e+01 6.771190708772534e+01 0 0 0 # H2 +6907 1201 1 -0.8476 7.681368818449453e+00 1.843359603270027e+01 7.032198844168497e+01 0 0 0 # O +6908 1201 2 0.4238 7.141006049828819e+00 1.927139327912102e+01 7.024390461178764e+01 0 0 0 # H1 +6909 1201 3 0.4238 8.105376765126321e+00 1.822705385134721e+01 6.944020002084433e+01 0 0 0 # H2 +6910 1202 1 -0.8476 3.491219454989068e+01 1.723391660428641e+01 4.775862966371034e+01 0 0 0 # O +6911 1202 2 0.4238 3.456226458957732e+01 1.691742535562135e+01 4.864031868729514e+01 0 0 0 # H1 +6912 1202 3 0.4238 3.467298144959457e+01 1.657215067371806e+01 4.704811142774182e+01 0 0 0 # H2 +6913 1203 1 -0.8476 2.974933499094868e+01 2.962260205629559e+01 6.693826651791227e+01 0 0 0 # O +6914 1203 2 0.4238 2.952837510734330e+01 2.876098978871962e+01 6.739520662247952e+01 0 0 0 # H1 +6915 1203 3 0.4238 2.928807954115195e+01 3.037614401974592e+01 6.740667995226498e+01 0 0 0 # H2 +6916 1204 1 -0.8476 1.614982297536910e+01 3.996064088742921e-01 2.480973418562326e+01 0 0 0 # O +6917 1204 2 0.4238 1.534457746859817e+01 9.591163375103243e-01 2.500600324585960e+01 0 0 0 # H1 +6918 1204 3 0.4238 1.693266751865196e+01 9.945137207904989e-01 2.462743514814559e+01 0 0 0 # H2 +6919 1205 1 -0.8476 4.587873828405781e+00 3.592725585178643e+01 4.726520421473874e+01 0 0 0 # O +6920 1205 2 0.4238 5.155906662817507e+00 3.513199710695976e+01 4.705331895648410e+01 0 0 0 # H1 +6921 1205 3 0.4238 3.881125142058925e+00 3.602812552507775e+01 4.656497229872245e+01 0 0 0 # H2 +6922 1206 1 -0.8476 8.507594176661665e-01 5.198863600309764e+00 3.717932203804100e+01 0 0 0 # O +6923 1206 2 0.4238 2.624844717028080e-01 4.490551050220567e+00 3.756947473350929e+01 0 0 0 # H1 +6924 1206 3 0.4238 7.460682083908547e-01 6.044587886440961e+00 3.770256518286869e+01 0 0 0 # H2 +6925 1207 1 -0.8476 1.179895473441460e+01 2.994214090632273e+01 2.797002094896543e+01 0 0 0 # O +6926 1207 2 0.4238 1.194851107185399e+01 2.927507954859518e+01 2.724018859183718e+01 0 0 0 # H1 +6927 1207 3 0.4238 1.245066206824893e+01 2.977779383821571e+01 2.871046730904037e+01 0 0 0 # H2 +6928 1208 1 -0.8476 2.474263149205612e+01 2.920821090655213e+01 4.482027864388773e+01 0 0 0 # O +6929 1208 2 0.4238 2.429327529174100e+01 2.985049954447049e+01 4.419936195853460e+01 0 0 0 # H1 +6930 1208 3 0.4238 2.569005031793396e+01 2.907213444472776e+01 4.453066859012518e+01 0 0 0 # H2 +6931 1209 1 -0.8476 1.040507355421270e+01 1.884568066203056e+01 4.558486273416673e+01 0 0 0 # O +6932 1209 2 0.4238 9.560792494074633e+00 1.831205301383427e+01 4.563409925375971e+01 0 0 0 # H1 +6933 1209 3 0.4238 1.039885902690448e+01 1.954597792524604e+01 4.629868227037822e+01 0 0 0 # H2 +6934 1210 1 -0.8476 1.600375407353803e+01 1.286592993656424e+01 4.755013741466826e+01 0 0 0 # O +6935 1210 2 0.4238 1.542189523967601e+01 1.205760591975315e+01 4.763983585502717e+01 0 0 0 # H1 +6936 1210 3 0.4238 1.650051760875323e+01 1.282448623484468e+01 4.668324547577327e+01 0 0 0 # H2 +6937 1211 1 -0.8476 1.256501729730760e+01 1.464746232587511e+01 3.839194086663078e+01 0 0 0 # O +6938 1211 2 0.4238 1.197240131812438e+01 1.395292395841553e+01 3.879988199262844e+01 0 0 0 # H1 +6939 1211 3 0.4238 1.335724650057278e+01 1.479862938537407e+01 3.898313847380197e+01 0 0 0 # H2 +6940 1212 1 -0.8476 1.070631707540961e+01 5.156837298763392e+00 2.732154070147109e+01 0 0 0 # O +6941 1212 2 0.4238 1.064621615135465e+01 6.085554824261657e+00 2.768741617581267e+01 0 0 0 # H1 +6942 1212 3 0.4238 1.045409050214040e+01 5.162838858960908e+00 2.635389460916185e+01 0 0 0 # H2 +6943 1213 1 -0.8476 2.448853059070317e+01 2.859693987781822e+01 2.479230194221793e+01 0 0 0 # O +6944 1213 2 0.4238 2.535085101238261e+01 2.910162237067319e+01 2.483343956600222e+01 0 0 0 # H1 +6945 1213 3 0.4238 2.379737399912365e+01 2.915489273826266e+01 2.433297156138788e+01 0 0 0 # H2 +6946 1214 1 -0.8476 5.599155734914472e+00 1.891606857655033e+01 4.228441365425900e+01 0 0 0 # O +6947 1214 2 0.4238 5.010318496075616e+00 1.889582114848879e+01 4.309240744022925e+01 0 0 0 # H1 +6948 1214 3 0.4238 5.427521023464316e+00 1.975493105109665e+01 4.176784373364080e+01 0 0 0 # H2 +6949 1215 1 -0.8476 2.674536822598020e+01 1.765846706761919e+01 5.613711836005243e+01 0 0 0 # O +6950 1215 2 0.4238 2.613058892812180e+01 1.834538359356963e+01 5.652465585680177e+01 0 0 0 # H1 +6951 1215 3 0.4238 2.698983045326897e+01 1.791897530476766e+01 5.520311253207368e+01 0 0 0 # H2 +6952 1216 1 -0.8476 4.320420827583460e+00 9.170262208358901e+00 6.025219447110459e+01 0 0 0 # O +6953 1216 2 0.4238 4.215929603570174e+00 8.295392447539706e+00 5.977924870614018e+01 0 0 0 # H1 +6954 1216 3 0.4238 4.372053600117568e+00 9.012025327875772e+00 6.123824130343227e+01 0 0 0 # H2 +6955 1217 1 -0.8476 2.206067747195695e+00 2.381280632037950e+01 3.857251140916930e+01 0 0 0 # O +6956 1217 2 0.4238 2.146300944458189e+00 2.398522194281219e+01 3.758930543016510e+01 0 0 0 # H1 +6957 1217 3 0.4238 1.404625640557435e+00 2.420019275236986e+01 3.902815986375162e+01 0 0 0 # H2 +6958 1218 1 -0.8476 9.444282184155394e+00 1.399420455268185e+01 3.054711559071404e+01 0 0 0 # O +6959 1218 2 0.4238 9.131206090332588e+00 1.438056288766548e+01 2.967953055083857e+01 0 0 0 # H1 +6960 1218 3 0.4238 1.007261822163129e+01 1.463410335738405e+01 3.098951422084682e+01 0 0 0 # H2 +6961 1219 1 -0.8476 5.554600579215808e+00 8.366955774880239e+00 4.078134652008563e+01 0 0 0 # O +6962 1219 2 0.4238 5.036219921439423e+00 7.748003226494361e+00 4.019128511212541e+01 0 0 0 # H1 +6963 1219 3 0.4238 4.928642798252624e+00 9.012293510814526e+00 4.121919270815253e+01 0 0 0 # H2 +6964 1220 1 -0.8476 2.375056278199040e+01 3.077609128035622e+01 5.255501570234306e+01 0 0 0 # O +6965 1220 2 0.4238 2.395658683198055e+01 3.154542393625302e+01 5.195030544918718e+01 0 0 0 # H1 +6966 1220 3 0.4238 2.396104320842164e+01 2.991813870688563e+01 5.208639164767315e+01 0 0 0 # H2 +6967 1221 1 -0.8476 1.944957527332610e+01 1.411970771579422e+01 3.246589017848554e+01 0 0 0 # O +6968 1221 2 0.4238 1.980514739740183e+01 1.324904325007719e+01 3.280575053974805e+01 0 0 0 # H1 +6969 1221 3 0.4238 1.999844626010035e+01 1.487029139166933e+01 3.283380048615206e+01 0 0 0 # H2 +6970 1222 1 -0.8476 2.276547527009032e+01 1.155496980313559e+01 5.578461601895969e+01 0 0 0 # O +6971 1222 2 0.4238 2.283800699124828e+01 1.118507316934068e+01 5.671084966364520e+01 0 0 0 # H1 +6972 1222 3 0.4238 2.327282756661621e+01 1.097031844280703e+01 5.515155238319574e+01 0 0 0 # H2 +6973 1223 1 -0.8476 3.371844240357426e+01 3.631931167149546e+01 4.671359488061357e+01 0 0 0 # O +6974 1223 2 0.4238 3.291679615344444e+01 3.621978248814509e+01 4.612414560677770e+01 0 0 0 # H1 +6975 1223 3 0.4238 3.435009278524273e+01 3.502532063854571e-01 4.630840776308758e+01 0 1 0 # H2 +6976 1224 1 -0.8476 2.200382444260793e+01 3.046946816252381e+01 4.607680534231500e+01 0 0 0 # O +6977 1224 2 0.4238 2.189026788462924e+01 2.969662181176738e+01 4.670115032033999e+01 0 0 0 # H1 +6978 1224 3 0.4238 2.164687750943730e+01 3.022488142714460e+01 4.517527362464824e+01 0 0 0 # H2 +6979 1225 1 -0.8476 8.231049339044308e+00 2.993471880828214e+01 4.527132090719811e+01 0 0 0 # O +6980 1225 2 0.4238 7.928865185341362e+00 3.015361830267441e+01 4.434354886769165e+01 0 0 0 # H1 +6981 1225 3 0.4238 8.996520873188302e+00 2.929259854949749e+01 4.522975037032916e+01 0 0 0 # H2 +6982 1226 1 -0.8476 9.821944652999770e+00 1.987513324396737e+01 4.301839695428283e+01 0 0 0 # O +6983 1226 2 0.4238 9.116595981383062e+00 1.925147178008842e+01 4.268146544841812e+01 0 0 0 # H1 +6984 1226 3 0.4238 1.031151964304138e+01 1.944584122266356e+01 4.377735538314325e+01 0 0 0 # H2 +6985 1227 1 -0.8476 1.631359659531444e+01 1.819652798300581e+01 5.772553319251765e+01 0 0 0 # O +6986 1227 2 0.4238 1.554583476983166e+01 1.834343470183780e+01 5.710187190008052e+01 0 0 0 # H1 +6987 1227 3 0.4238 1.714256396059156e+01 1.801468864254077e+01 5.719662793578078e+01 0 0 0 # H2 +6988 1228 1 -0.8476 1.959114330989954e+01 4.533316445079502e-01 6.406006866711708e+01 0 1 0 # O +6989 1228 2 0.4238 1.886570609684139e+01 3.652474485550019e+01 6.446221630820541e+01 0 0 0 # H1 +6990 1228 3 0.4238 1.927740506551142e+01 1.399403509628908e+00 6.397938687793835e+01 0 1 0 # H2 +6991 1229 1 -0.8476 9.245766706073439e+00 9.771099190584714e+00 2.999461942120877e+01 0 0 0 # O +6992 1229 2 0.4238 9.611784226381703e+00 9.159473274560337e+00 2.929323640325482e+01 0 0 0 # H1 +6993 1229 3 0.4238 9.869630956176930e+00 1.054198410900516e+01 3.012316148602215e+01 0 0 0 # H2 +6994 1230 1 -0.8476 2.745380903559167e-02 2.920107842798067e+01 6.171522756159045e+01 0 0 0 # O +6995 1230 2 0.4238 6.133812204296173e-01 2.840179489937807e+01 6.158170553599734e+01 0 0 0 # H1 +6996 1230 3 0.4238 5.472318818594732e-01 2.992273897231860e+01 6.217242558680280e+01 0 0 0 # H2 +6997 1231 1 -0.8476 2.038796316080782e+01 8.239960030869909e+00 4.495185180029473e+01 0 0 0 # O +6998 1231 2 0.4238 2.038797892891598e+01 8.092579636369738e+00 4.594092825691740e+01 0 0 0 # H1 +6999 1231 3 0.4238 1.965000289529449e+01 7.708699136067199e+00 4.453571513368040e+01 0 0 0 # H2 +7000 1232 1 -0.8476 1.471709813597417e+01 3.236538377872151e+01 7.032377745770673e+01 0 0 0 # O +7001 1232 2 0.4238 1.551812833867282e+01 3.176896129414009e+01 7.037500293561745e+01 0 0 0 # H1 +7002 1232 3 0.4238 1.468224765717816e+01 3.280012993407184e+01 6.942390277855982e+01 0 0 0 # H2 +7003 1233 1 -0.8476 1.015228906137033e+00 3.543079892285906e+00 4.526906982875138e+01 0 0 0 # O +7004 1233 2 0.4238 1.958207561156786e+00 3.210310546002376e+00 4.527607341584900e+01 0 0 0 # H1 +7005 1233 3 0.4238 7.978392306721214e-01 3.909626862512099e+00 4.436442720513935e+01 0 0 0 # H2 +7006 1234 1 -0.8476 2.789328434066090e+01 1.760760767195518e+01 4.000693189922355e+01 0 0 0 # O +7007 1234 2 0.4238 2.752106252968717e+01 1.703033455714043e+01 3.928015828651898e+01 0 0 0 # H1 +7008 1234 3 0.4238 2.834724899627353e+01 1.703393813683350e+01 4.068870353714910e+01 0 0 0 # H2 +7009 1235 1 -0.8476 1.787075067170197e+00 2.969062192321141e+01 5.685649123125500e+01 0 0 0 # O +7010 1235 2 0.4238 2.528304115023628e+00 2.981055041694722e+01 5.751693781744047e+01 0 0 0 # H1 +7011 1235 3 0.4238 1.507987629112620e+00 3.058342415176471e+01 5.650292734163798e+01 0 0 0 # H2 +7012 1236 1 -0.8476 2.140937250487445e+01 2.994212059872724e+01 2.866844780606632e+01 0 0 0 # O +7013 1236 2 0.4238 2.227687401041646e+01 3.029737943708673e+01 2.832027326115144e+01 0 0 0 # H1 +7014 1236 3 0.4238 2.084642174657610e+01 3.070052130489229e+01 2.899694137900982e+01 0 0 0 # H2 +7015 1237 1 -0.8476 2.241825109845495e+01 2.803397280017661e+01 5.610530094395740e+01 0 0 0 # O +7016 1237 2 0.4238 2.319966860726969e+01 2.864009819191433e+01 5.625359757957459e+01 0 0 0 # H1 +7017 1237 3 0.4238 2.242132249545311e+01 2.731107096001667e+01 5.679623994202358e+01 0 0 0 # H2 +7018 1238 1 -0.8476 1.474644458265098e+01 2.516111967401409e+01 3.930322945145924e+01 0 0 0 # O +7019 1238 2 0.4238 1.384027308712522e+01 2.526767839753616e+01 3.971248693189446e+01 0 0 0 # H1 +7020 1238 3 0.4238 1.528503951406031e+01 2.598778406615525e+01 3.946612422356865e+01 0 0 0 # H2 +7021 1239 1 -0.8476 2.673238049567702e+01 3.149213452156533e+01 5.641461127084078e+01 0 0 0 # O +7022 1239 2 0.4238 2.753699938506120e+01 3.111689649349021e+01 5.687480479488947e+01 0 0 0 # H1 +7023 1239 3 0.4238 2.702401786263503e+01 3.210080251558902e+01 5.567673314270970e+01 0 0 0 # H2 +7024 1240 1 -0.8476 2.711898948966571e+01 2.491330857625947e+01 4.658010493734487e+01 0 0 0 # O +7025 1240 2 0.4238 2.758465892473313e+01 2.419113306663524e+01 4.709158088547522e+01 0 0 0 # H1 +7026 1240 3 0.4238 2.617857526535924e+01 2.500109746532088e+01 4.690859744948201e+01 0 0 0 # H2 +7027 1241 1 -0.8476 2.834563994584938e+01 2.832183107356022e+01 2.490190512204410e+01 0 0 0 # O +7028 1241 2 0.4238 2.777936903698310e+01 2.752306122872800e+01 2.469868798372319e+01 0 0 0 # H1 +7029 1241 3 0.4238 2.865165335937829e+01 2.828018747275810e+01 2.585301752849547e+01 0 0 0 # H2 +7030 1242 1 -0.8476 1.866773581849620e+01 2.861873388524162e+01 7.023098059230057e+01 0 0 0 # O +7031 1242 2 0.4238 1.824920501510977e+01 2.773687655779429e+01 7.044812765241761e+01 0 0 0 # H1 +7032 1242 3 0.4238 1.958852713560019e+01 2.847081322991849e+01 6.987007055722202e+01 0 0 0 # H2 +7033 1243 1 -0.8476 1.511312563442153e+01 3.399997453957511e+01 6.808345076674341e+01 0 0 0 # O +7034 1243 2 0.4238 1.537521050525514e+01 3.492089083318724e+01 6.779497559089040e+01 0 0 0 # H1 +7035 1243 3 0.4238 1.492891589272855e+01 3.343789754558213e+01 6.727714471678411e+01 0 0 0 # H2 +7036 1244 1 -0.8476 8.294346558440759e+00 3.291824622134233e+01 5.751315339118645e+01 0 0 0 # O +7037 1244 2 0.4238 9.257463333935178e+00 3.265405346595091e+01 5.756415805541607e+01 0 0 0 # H1 +7038 1244 3 0.4238 7.812767310516213e+00 3.230362921310050e+01 5.688839698124751e+01 0 0 0 # H2 +7039 1245 1 -0.8476 2.890621996465626e+01 1.962931004751540e+00 6.949796858591944e+01 0 0 0 # O +7040 1245 2 0.4238 2.848212775062140e+01 2.143454805443502e+00 6.861052839963675e+01 0 0 0 # H1 +7041 1245 3 0.4238 2.949538251569855e+01 2.731192359136617e+00 6.974827881600974e+01 0 0 0 # H2 +7042 1246 1 -0.8476 7.545905204320111e+00 2.088556926501869e+01 3.472976060836898e+01 0 0 0 # O +7043 1246 2 0.4238 6.849570226958523e+00 2.075295533246041e+01 3.543511467832774e+01 0 0 0 # H1 +7044 1246 3 0.4238 7.172010100789964e+00 2.062609981610158e+01 3.383932741425942e+01 0 0 0 # H2 +7045 1247 1 -0.8476 3.650929044741000e+01 8.367140780012766e+00 6.000163019266061e+01 0 0 0 # O +7046 1247 2 0.4238 3.578500595628061e+01 8.204283562256812e+00 6.067161728894965e+01 0 0 0 # H1 +7047 1247 3 0.4238 1.167113833120468e-01 7.506292822163868e+00 5.955155393311414e+01 1 0 0 # H2 +7048 1248 1 -0.8476 1.414333988570163e+01 1.212712465739431e+01 5.252609774128262e+01 0 0 0 # O +7049 1248 2 0.4238 1.499033415146419e+01 1.197093619120855e+01 5.303423068679673e+01 0 0 0 # H1 +7050 1248 3 0.4238 1.392942900305527e+01 1.131843181248752e+01 5.197814589462374e+01 0 0 0 # H2 +7051 1249 1 -0.8476 3.075552054161007e+01 1.557527006093292e+01 5.713194729907080e+01 0 0 0 # O +7052 1249 2 0.4238 3.014997853366873e+01 1.485443769474787e+01 5.679473401432050e+01 0 0 0 # H1 +7053 1249 3 0.4238 3.105652924628570e+01 1.614317311974999e+01 5.636587087038291e+01 0 0 0 # H2 +7054 1250 1 -0.8476 2.606046847079186e-01 5.530233231079931e+00 5.896669246537587e+01 1 0 0 # O +7055 1250 2 0.4238 8.048074922231244e-01 4.725207138628328e+00 5.873053676542889e+01 1 0 0 # H1 +7056 1250 3 0.4238 3.608115128465097e+01 5.568950275614735e+00 5.838078223714145e+01 0 0 0 # H2 +7057 1251 1 -0.8476 3.259781637408571e+01 2.886217994602739e+01 5.771355413472441e+01 0 0 0 # O +7058 1251 2 0.4238 3.290560426621729e+01 2.977606551563111e+01 5.744884124493704e+01 0 0 0 # H1 +7059 1251 3 0.4238 3.180754616498751e+01 2.860281879278212e+01 5.715839837131207e+01 0 0 0 # H2 +7060 1252 1 -0.8476 8.988152800431946e+00 1.839018840099314e+01 3.607234271551749e+01 0 0 0 # O +7061 1252 2 0.4238 8.277942505977562e+00 1.840551123918326e+01 3.677616070408122e+01 0 0 0 # H1 +7062 1252 3 0.4238 9.641513463984023e+00 1.766048644538222e+01 3.627395647716470e+01 0 0 0 # H2 +7063 1253 1 -0.8476 2.299774138557686e+01 3.444118596954157e+01 5.691341772728158e+01 0 0 0 # O +7064 1253 2 0.4238 2.377004108518996e+01 3.401757463899970e+01 5.738680955364583e+01 0 0 0 # H1 +7065 1253 3 0.4238 2.306498720685435e+01 3.425517053156532e+01 5.593317823625150e+01 0 0 0 # H2 +7066 1254 1 -0.8476 3.052078546629982e+00 7.045856037697829e+00 6.635576000904510e+01 0 0 0 # O +7067 1254 2 0.4238 3.235334562722763e+00 7.996028678573931e+00 6.610360452286226e+01 0 0 0 # H1 +7068 1254 3 0.4238 2.428886514369475e+00 6.638154728052901e+00 6.568837366390144e+01 0 0 0 # H2 +7069 1255 1 -0.8476 2.585805225954341e+01 2.725598821594469e+01 6.686331224718909e+01 0 0 0 # O +7070 1255 2 0.4238 2.588237187393658e+01 2.775156661892266e+01 6.599509349086766e+01 0 0 0 # H1 +7071 1255 3 0.4238 2.532203377489960e+01 2.777550222278452e+01 6.752873135166307e+01 0 0 0 # H2 +7072 1256 1 -0.8476 2.561697942095874e-01 3.446992867721902e+01 7.027936897602372e+01 0 0 0 # O +7073 1256 2 0.4238 8.832928361126329e-01 3.378545560876281e+01 7.065113035477118e+01 0 0 0 # H1 +7074 1256 3 0.4238 7.591634950119003e-01 3.531201232362218e+01 7.008472653290428e+01 0 0 0 # H2 +7075 1257 1 -0.8476 1.725370368732625e+01 1.527143330860008e+01 5.583184824882848e+01 0 0 0 # O +7076 1257 2 0.4238 1.762085915089249e+01 1.619629697179935e+01 5.573276600673378e+01 0 0 0 # H1 +7077 1257 3 0.4238 1.638365071624714e+01 1.530910311698158e+01 5.632335820076087e+01 0 0 0 # H2 +7078 1258 1 -0.8476 1.442760884760725e+01 1.796263413317831e+01 4.101035252559232e+01 0 0 0 # O +7079 1258 2 0.4238 1.344582606963468e+01 1.814575286775499e+01 4.106098178333092e+01 0 0 0 # H1 +7080 1258 3 0.4238 1.459239069548287e+01 1.719831007975564e+01 4.038693541352289e+01 0 0 0 # H2 +7081 1259 1 -0.8476 1.355911572316978e+01 2.308685209743873e+01 3.342204425405121e+01 0 0 0 # O +7082 1259 2 0.4238 1.300707278747720e+01 2.334815621589565e+01 3.263023494695592e+01 0 0 0 # H1 +7083 1259 3 0.4238 1.371271822580264e+01 2.388810271489477e+01 3.400031490083410e+01 0 0 0 # H2 +7084 1260 1 -0.8476 2.515373134423725e+00 2.250294830491958e+00 4.001872230633901e+01 0 0 0 # O +7085 1260 2 0.4238 3.293017046272898e+00 2.661680321780387e+00 3.954330137834999e+01 0 0 0 # H1 +7086 1260 3 0.4238 2.108193027646139e+00 2.923328668771205e+00 4.063615485004436e+01 0 0 0 # H2 +7087 1261 1 -0.8476 1.055909688841792e+01 2.851715135570370e+01 7.015638871328461e+01 0 0 0 # O +7088 1261 2 0.4238 1.070517218313576e+01 2.924083325650835e+01 6.948189650025596e+01 0 0 0 # H1 +7089 1261 3 0.4238 1.141872640607681e+01 2.803180247521814e+01 7.031597187289651e+01 0 0 0 # H2 +7090 1262 1 -0.8476 1.425683701829763e+01 3.626524204004405e+01 5.573100360048424e+01 0 0 0 # O +7091 1262 2 0.4238 1.372399433789139e+01 2.030011250650548e-01 5.635848228607668e+01 0 1 0 # H1 +7092 1262 3 0.4238 1.363832319540240e+01 3.569394324010482e+01 5.519151167416071e+01 0 0 0 # H2 +7093 1263 1 -0.8476 2.144146414108502e+01 1.343939003925160e+01 5.851555851547186e+01 0 0 0 # O +7094 1263 2 0.4238 2.060263897513504e+01 1.378618705728550e+01 5.809591902242263e+01 0 0 0 # H1 +7095 1263 3 0.4238 2.223181450308150e+01 1.375348463575567e+01 5.798955088949126e+01 0 0 0 # H2 +7096 1264 1 -0.8476 2.245543783917455e+01 1.558693082038974e+01 3.029001174713357e+01 0 0 0 # O +7097 1264 2 0.4238 2.324596095439943e+01 1.607904721459174e+01 3.065454964423681e+01 0 0 0 # H1 +7098 1264 3 0.4238 2.266720321563436e+01 1.461124224196313e+01 3.023361636142819e+01 0 0 0 # H2 +7099 1265 1 -0.8476 1.713996752805150e+01 1.149894824393301e+01 3.576767149908276e+01 0 0 0 # O +7100 1265 2 0.4238 1.655588138096465e+01 1.093985588047341e+01 3.517923942409895e+01 0 0 0 # H1 +7101 1265 3 0.4238 1.661102416051908e+01 1.182155662944919e+01 3.655261477321088e+01 0 0 0 # H2 +7102 1266 1 -0.8476 3.190947096332651e+01 3.605602647010341e+00 6.750110534285892e+01 0 0 0 # O +7103 1266 2 0.4238 3.260593780785722e+01 2.988935753332386e+00 6.786805098148243e+01 0 0 0 # H1 +7104 1266 3 0.4238 3.159280367411458e+01 3.262295836363247e+00 6.661687941911352e+01 0 0 0 # H2 +7105 1267 1 -0.8476 1.204862881541151e+01 1.311200933022587e-01 4.453866001776882e+01 0 0 0 # O +7106 1267 2 0.4238 1.276485328821721e+01 1.717331573670066e-01 4.523534231149599e+01 0 0 0 # H1 +7107 1267 3 0.4238 1.177433619716441e+01 1.059548606016374e+00 4.428810625266966e+01 0 0 0 # H2 +7108 1268 1 -0.8476 1.260956782989331e+01 1.244837018042846e+01 5.652786311096781e+01 0 0 0 # O +7109 1268 2 0.4238 1.183854482127100e+01 1.276443219708786e+01 5.708069359463470e+01 0 0 0 # H1 +7110 1268 3 0.4238 1.245638473968426e+01 1.269424310130662e+01 5.557074521390165e+01 0 0 0 # H2 +7111 1269 1 -0.8476 1.416365542475323e+01 4.767105362115660e+00 6.388135056401187e+01 0 0 0 # O +7112 1269 2 0.4238 1.507978430853523e+01 5.151096586542964e+00 6.399646708391034e+01 0 0 0 # H1 +7113 1269 3 0.4238 1.417193894639355e+01 3.801469248929604e+00 6.414110329802791e+01 0 0 0 # H2 +7114 1270 1 -0.8476 3.466059573397057e+01 1.272099827226714e+01 3.247996645564363e+01 0 0 0 # O +7115 1270 2 0.4238 3.398988877270970e+01 1.315348264212021e+01 3.308254646950641e+01 0 0 0 # H1 +7116 1270 3 0.4238 3.536077077873116e+01 1.338864380417718e+01 3.222698902558088e+01 0 0 0 # H2 +7117 1271 1 -0.8476 3.251095102788538e+01 2.252094782771805e+01 7.021959094430812e+01 0 0 0 # O +7118 1271 2 0.4238 3.199643098757199e+01 2.337267336950525e+01 7.012046544581078e+01 0 0 0 # H1 +7119 1271 3 0.4238 3.187456939299358e+01 2.175147012283270e+01 7.027358732666460e+01 0 0 0 # H2 +7120 1272 1 -0.8476 2.465969358026632e+01 2.520335787136890e+01 4.793482260402887e+01 0 0 0 # O +7121 1272 2 0.4238 2.487819957447514e+01 2.530669985184809e+01 4.890516727901183e+01 0 0 0 # H1 +7122 1272 3 0.4238 2.373705157962976e+01 2.554829464540950e+01 4.776235933538607e+01 0 0 0 # H2 +7123 1273 1 -0.8476 2.630052782425253e+01 1.068186126857625e+01 3.102257020666812e+01 0 0 0 # O +7124 1273 2 0.4238 2.729511194909515e+01 1.068016065391454e+01 3.112645794136765e+01 0 0 0 # H1 +7125 1273 3 0.4238 2.590684618668048e+01 1.140112588324294e+01 3.159499165558292e+01 0 0 0 # H2 +7126 1274 1 -0.8476 8.710145507686079e+00 1.388158211636297e+01 6.503268782354999e+01 0 0 0 # O +7127 1274 2 0.4238 9.372194127097814e+00 1.351156495739653e+01 6.438094236896248e+01 0 0 0 # H1 +7128 1274 3 0.4238 9.035567361011651e+00 1.476338729857323e+01 6.537402848452096e+01 0 0 0 # H2 +7129 1275 1 -0.8476 2.026349173698415e+01 3.484449726143981e+01 7.005865894621158e+01 0 0 0 # O +7130 1275 2 0.4238 1.966685465014581e+01 3.564338948120319e+01 7.013474203486739e+01 0 0 0 # H1 +7131 1275 3 0.4238 1.970818057429862e+01 3.401286463575178e+01 7.005551020547824e+01 0 0 0 # H2 +7132 1276 1 -0.8476 2.410343265961765e+01 1.982314017870383e+00 7.034219945363886e+01 0 0 0 # O +7133 1276 2 0.4238 2.355628767176628e+01 2.806831374522913e+00 7.019798910145526e+01 0 0 0 # H1 +7134 1276 3 0.4238 2.350506879976540e+01 1.228477659850495e+00 7.061364847168974e+01 0 0 0 # H2 +7135 1277 1 -0.8476 2.874415957803042e+01 1.780081075606805e+01 4.774768170092239e+01 0 0 0 # O +7136 1277 2 0.4238 2.903099409946417e+01 1.875142054357735e+01 4.786625749378235e+01 0 0 0 # H1 +7137 1277 3 0.4238 2.924394989927214e+01 1.721931188838771e+01 4.838960220088360e+01 0 0 0 # H2 +7138 1278 1 -0.8476 1.679856586704361e+01 6.540849345904620e+00 2.867684699887027e+01 0 0 0 # O +7139 1278 2 0.4238 1.774597890503029e+01 6.555802684522919e+00 2.835719384170251e+01 0 0 0 # H1 +7140 1278 3 0.4238 1.678116372984674e+01 6.355115070515296e+00 2.965928943947911e+01 0 0 0 # H2 +7141 1279 1 -0.8476 2.932662051159410e+01 4.788743883552009e+00 3.290208902789739e+01 0 0 0 # O +7142 1279 2 0.4238 3.001270986559855e+01 4.142034277650915e+00 3.256886042581890e+01 0 0 0 # H1 +7143 1279 3 0.4238 2.879646370984297e+01 4.363666611980720e+00 3.363573491863380e+01 0 0 0 # H2 +7144 1280 1 -0.8476 2.412831221034386e+01 1.530101723710271e+01 6.614999451671272e+01 0 0 0 # O +7145 1280 2 0.4238 2.422584852474008e+01 1.505310024456832e+01 6.711384981688109e+01 0 0 0 # H1 +7146 1280 3 0.4238 2.332840914080593e+01 1.589035368006422e+01 6.603672121576423e+01 0 0 0 # H2 +7147 1281 1 -0.8476 3.369898291068314e+01 2.606062127842330e+00 5.370031277466507e+01 0 0 0 # O +7148 1281 2 0.4238 3.281436966050698e+01 2.980691800286290e+00 5.342263448227974e+01 0 0 0 # H1 +7149 1281 3 0.4238 3.359854359612424e+01 1.632999549433552e+00 5.390780828837379e+01 0 0 0 # H2 +7150 1282 1 -0.8476 5.907937267516022e+00 8.891555587314441e+00 2.921171790968780e+01 0 0 0 # O +7151 1282 2 0.4238 6.365423451480419e+00 8.132499627736482e+00 2.874854011125895e+01 0 0 0 # H1 +7152 1282 3 0.4238 5.979078446438469e+00 9.716070837915790e+00 2.865037420169695e+01 0 0 0 # H2 +7153 1283 1 -0.8476 1.527371732570036e+01 1.882759689593389e+01 4.751838710507995e+01 0 0 0 # O +7154 1283 2 0.4238 1.474873694283099e+01 1.962123648621828e+01 4.782583633850987e+01 0 0 0 # H1 +7155 1283 3 0.4238 1.582815836673197e+01 1.848123469929711e+01 4.827510474589002e+01 0 0 0 # H2 +7156 1284 1 -0.8476 1.221771157950297e+01 2.339089319653508e+01 4.184622378189416e+01 0 0 0 # O +7157 1284 2 0.4238 1.306190779542576e+01 2.296358745414634e+01 4.216985286458010e+01 0 0 0 # H1 +7158 1284 3 0.4238 1.236312191006922e+01 2.376427711790373e+01 4.093001774037677e+01 0 0 0 # H2 +7159 1285 1 -0.8476 7.831880753260164e+00 9.531766338484045e+00 4.160552167913895e+01 0 0 0 # O +7160 1285 2 0.4238 7.854557445043809e+00 1.038837799994050e+01 4.109006514300108e+01 0 0 0 # H1 +7161 1285 3 0.4238 7.042152641028721e+00 8.990193476075268e+00 4.131738706905907e+01 0 0 0 # H2 +7162 1286 1 -0.8476 1.586099043363203e+01 1.418156923946811e+01 2.755949828979820e+01 0 0 0 # O +7163 1286 2 0.4238 1.664072456545217e+01 1.480599745965661e+01 2.760529366523993e+01 0 0 0 # H1 +7164 1286 3 0.4238 1.514738380023609e+01 1.449285886796291e+01 2.818707894024533e+01 0 0 0 # H2 +7165 1287 1 -0.8476 1.917961687327299e+01 1.478460820959355e+01 4.610691527950994e+01 0 0 0 # O +7166 1287 2 0.4238 1.936987809961429e+01 1.559240926261276e+01 4.554901624475998e+01 0 0 0 # H1 +7167 1287 3 0.4238 1.846576148935773e+01 1.423789725594533e+01 4.566929577453011e+01 0 0 0 # H2 +7168 1288 1 -0.8476 2.832226639674920e+01 3.271489466721744e+01 2.517413000223518e+01 0 0 0 # O +7169 1288 2 0.4238 2.853185909773515e+01 3.312547372566239e+01 2.606153574255305e+01 0 0 0 # H1 +7170 1288 3 0.4238 2.794402951357952e+01 3.341217641850702e+01 2.456525544383332e+01 0 0 0 # H2 +7171 1289 1 -0.8476 8.992077454783315e+00 8.442443298207836e-01 4.326316069544341e+01 0 0 0 # O +7172 1289 2 0.4238 9.004779494662731e+00 7.772106432695576e-01 4.226549424226511e+01 0 0 0 # H1 +7173 1289 3 0.4238 9.782562289983559e+00 1.373292247498431e+00 4.357176275632821e+01 0 0 0 # H2 +7174 1290 1 -0.8476 2.501190073878790e+01 7.221410294108503e+00 3.613237765178080e+01 0 0 0 # O +7175 1290 2 0.4238 2.424857843127925e+01 7.035619306024766e+00 3.551365802165756e+01 0 0 0 # H1 +7176 1290 3 0.4238 2.515549164415092e+01 6.433090971332957e+00 3.673064808597280e+01 0 0 0 # H2 +7177 1291 1 -0.8476 3.423761946052373e+01 2.461887708506584e+01 3.488345156912557e+01 0 0 0 # O +7178 1291 2 0.4238 3.417722082306332e+01 2.451759305704723e+01 3.587647058494303e+01 0 0 0 # H1 +7179 1291 3 0.4238 3.483910573210828e+01 2.391148285609965e+01 3.451223615570603e+01 0 0 0 # H2 +7180 1292 1 -0.8476 2.231826818438196e+01 5.584397230928521e+00 5.713731849972541e+01 0 0 0 # O +7181 1292 2 0.4238 2.327293807123107e+01 5.575651365189071e+00 5.683979178480650e+01 0 0 0 # H1 +7182 1292 3 0.4238 2.190046427840399e+01 4.696874701428183e+00 5.694305867040823e+01 0 0 0 # H2 +7183 1293 1 -0.8476 3.281790965420768e+01 2.037935603580626e+01 3.509218062259046e+01 0 0 0 # O +7184 1293 2 0.4238 3.210666543584888e+01 1.978299882364740e+01 3.546431360508136e+01 0 0 0 # H1 +7185 1293 3 0.4238 3.364144100017006e+01 2.030717675826734e+01 3.565483459198284e+01 0 0 0 # H2 +7186 1294 1 -0.8476 2.804805403126522e+01 3.447955121216829e+01 4.153931302947090e+01 0 0 0 # O +7187 1294 2 0.4238 2.852273989214247e+01 3.498443510763121e+01 4.226025601459168e+01 0 0 0 # H1 +7188 1294 3 0.4238 2.849868800445833e+01 3.359817887047529e+01 4.139752086515421e+01 0 0 0 # H2 +7189 1295 1 -0.8476 2.974875295407511e+01 3.136222686505568e+01 2.943548014040302e+01 0 0 0 # O +7190 1295 2 0.4238 2.952917816023563e+01 3.143266639488712e+01 3.040852608071084e+01 0 0 0 # H1 +7191 1295 3 0.4238 3.044501625464272e+01 3.065713617013594e+01 2.930110103053367e+01 0 0 0 # H2 +7192 1296 1 -0.8476 9.121771838985095e+00 9.192342796622720e+00 5.231623519889133e+01 0 0 0 # O +7193 1296 2 0.4238 9.927839451840500e+00 8.907517150851890e+00 5.283500545591728e+01 0 0 0 # H1 +7194 1296 3 0.4238 8.508607782326381e+00 8.411338660116657e+00 5.219767888342117e+01 0 0 0 # H2 +7195 1297 1 -0.8476 3.384037983611095e+01 2.317174798381917e+01 4.413469241780273e+01 0 0 0 # O +7196 1297 2 0.4238 3.303291751419612e+01 2.363854025475257e+01 4.377399475295828e+01 0 0 0 # H1 +7197 1297 3 0.4238 3.374792209203331e+01 2.218650353652480e+01 4.399068487506798e+01 0 0 0 # H2 +7198 1298 1 -0.8476 3.663889750670932e+00 2.711987414979299e+01 4.295046353704240e+01 0 0 0 # O +7199 1298 2 0.4238 3.059073212474306e+00 2.768048705364910e+01 4.351606353448125e+01 0 0 0 # H1 +7200 1298 3 0.4238 4.279483840695652e+00 2.771298522169571e+01 4.243156431639589e+01 0 0 0 # H2 +7201 1299 1 -0.8476 3.035218961456043e+01 6.364655482241496e+00 2.519642380585665e+01 0 0 0 # O +7202 1299 2 0.4238 2.956946862766929e+01 6.880516571195868e+00 2.484824507911567e+01 0 0 0 # H1 +7203 1299 3 0.4238 3.119474380047925e+01 6.868531769158400e+00 2.500614936530651e+01 0 0 0 # H2 +7204 1300 1 -0.8476 1.590007686521317e+01 2.686872374509213e+01 7.009103025505917e+01 0 0 0 # O +7205 1300 2 0.4238 1.519514944318819e+01 2.756888385707432e+01 7.020437210749756e+01 0 0 0 # H1 +7206 1300 3 0.4238 1.621745662067804e+01 2.686573228493122e+01 6.914274002062606e+01 0 0 0 # H2 +7207 1301 1 -0.8476 7.281072705432065e+00 2.779398982160744e+01 4.116024979966442e+01 0 0 0 # O +7208 1301 2 0.4238 7.118095289626985e+00 2.702984964272095e+01 4.178436627333064e+01 0 0 0 # H1 +7209 1301 3 0.4238 6.479013047939364e+00 2.792539291334827e+01 4.057764636994652e+01 0 0 0 # H2 +7210 1302 1 -0.8476 1.616309045747717e+00 1.431253853902246e+00 5.183685585236255e+01 0 0 0 # O +7211 1302 2 0.4238 2.313075393412378e+00 1.844399825402749e+00 5.242321775328758e+01 0 0 0 # H1 +7212 1302 3 0.4238 9.328786150014240e-01 2.120100691541479e+00 5.159518232427254e+01 0 0 0 # H2 +7213 1303 1 -0.8476 2.870357741852361e+01 2.452670705172596e+01 2.484299271537498e+01 0 0 0 # O +7214 1303 2 0.4238 2.962894110578725e+01 2.490203435226064e+01 2.489614040121105e+01 0 0 0 # H1 +7215 1303 3 0.4238 2.818070250850100e+01 2.502567163410412e+01 2.415188535467225e+01 0 0 0 # H2 +7216 1304 1 -0.8476 3.052701152796209e+01 2.752066307438783e+01 3.768130660076343e+01 0 0 0 # O +7217 1304 2 0.4238 3.123676545579838e+01 2.734110862589462e+01 3.836248410190441e+01 0 0 0 # H1 +7218 1304 3 0.4238 2.975972894309971e+01 2.689608987772732e+01 3.782683660553737e+01 0 0 0 # H2 +7219 1305 1 -0.8476 2.386313685627195e+01 1.312628121393283e+01 3.619364616749763e+01 0 0 0 # O +7220 1305 2 0.4238 2.466255873857789e+01 1.360311149939861e+01 3.655909212144358e+01 0 0 0 # H1 +7221 1305 3 0.4238 2.308983915763181e+01 1.324664432182178e+01 3.681615448245535e+01 0 0 0 # H2 +7222 1306 1 -0.8476 7.163410346937337e+00 1.398827001299379e+00 3.747959323497891e+01 0 0 0 # O +7223 1306 2 0.4238 7.487447036737152e+00 1.685364077067811e+00 3.657798914604005e+01 0 0 0 # H1 +7224 1306 3 0.4238 7.941953327977028e+00 1.112647443847951e+00 3.803813176773372e+01 0 0 0 # H2 +7225 1307 1 -0.8476 7.832832438262521e+00 2.965364591050809e+01 3.036961720583639e+01 0 0 0 # O +7226 1307 2 0.4238 7.132467294987515e+00 3.032998984687159e+01 3.014149274068775e+01 0 0 0 # H1 +7227 1307 3 0.4238 8.220854850863134e+00 2.986520702588312e+01 3.126665328210344e+01 0 0 0 # H2 +7228 1308 1 -0.8476 2.936068097924900e+01 2.851911180818326e+01 2.756093317088538e+01 0 0 0 # O +7229 1308 2 0.4238 3.012947458497263e+01 2.894809916661260e+01 2.803518982182138e+01 0 0 0 # H1 +7230 1308 3 0.4238 2.856835512070550e+01 2.912844481072625e+01 2.759136764087924e+01 0 0 0 # H2 +7231 1309 1 -0.8476 2.043169114864133e+01 2.063777086228234e+01 5.813639045902497e+01 0 0 0 # O +7232 1309 2 0.4238 2.101091206194857e+01 2.124304924617687e+01 5.868240725952433e+01 0 0 0 # H1 +7233 1309 3 0.4238 1.983457460174131e+01 2.011200988498140e+01 5.874221250964422e+01 0 0 0 # H2 +7234 1310 1 -0.8476 2.056314542290173e+01 2.600759335205943e+01 3.368090885775366e+01 0 0 0 # O +7235 1310 2 0.4238 2.100909839297493e+01 2.690008697453424e+01 3.361327523990466e+01 0 0 0 # H1 +7236 1310 3 0.4238 2.095445084975091e+01 2.549661491801477e+01 3.444626780830988e+01 0 0 0 # H2 +7237 1311 1 -0.8476 1.737511494748240e+01 2.694628574485805e+01 3.673681894257539e+01 0 0 0 # O +7238 1311 2 0.4238 1.783953779922266e+01 2.618189768201298e+01 3.718404979917462e+01 0 0 0 # H1 +7239 1311 3 0.4238 1.755941338370968e+01 2.691945766859904e+01 3.575431831988898e+01 0 0 0 # H2 +7240 1312 1 -0.8476 1.119301177470758e+00 2.182337954071668e+01 5.706368216677323e+01 0 0 0 # O +7241 1312 2 0.4238 2.179067404397011e-01 2.148304638990198e+01 5.733136599469121e+01 0 0 0 # H1 +7242 1312 3 0.4238 1.135619738704880e+00 2.282025558752701e+01 5.714091599854546e+01 0 0 0 # H2 +7243 1313 1 -0.8476 1.843695347854854e+01 1.482354191897211e+01 6.718106387565464e+01 0 0 0 # O +7244 1313 2 0.4238 1.745730364969892e+01 1.490241364250071e+01 6.699651396705517e+01 0 0 0 # H1 +7245 1313 3 0.4238 1.888097073920924e+01 1.434305433678309e+01 6.642477454058357e+01 0 0 0 # H2 +7246 1314 1 -0.8476 9.434689225161620e+00 1.426114970201993e+00 4.889725849409765e+01 0 0 0 # O +7247 1314 2 0.4238 8.562945324538495e+00 9.724734222102144e-01 4.908236671275016e+01 0 0 0 # H1 +7248 1314 3 0.4238 9.455074276144417e+00 1.733466499299925e+00 4.794588442460218e+01 0 0 0 # H2 +7249 1315 1 -0.8476 1.893062766876867e+01 2.293035562528263e+01 4.528931180174349e+01 0 0 0 # O +7250 1315 2 0.4238 1.889872401493815e+01 2.193300395172900e+01 4.535461879021479e+01 0 0 0 # H1 +7251 1315 3 0.4238 1.817120462320375e+01 2.332281557506663e+01 4.580820006486772e+01 0 0 0 # H2 +7252 1316 1 -0.8476 8.569280506805418e+00 2.291758089073149e+01 5.749232871254205e+01 0 0 0 # O +7253 1316 2 0.4238 9.041338600667146e+00 2.301379709404731e+01 5.836862592637699e+01 0 0 0 # H1 +7254 1316 3 0.4238 8.353999393775871e+00 2.195399482023879e+01 5.733374393236505e+01 0 0 0 # H2 +7255 1317 1 -0.8476 8.638199327546273e+00 2.072802220139436e+01 6.679473198959438e+01 0 0 0 # O +7256 1317 2 0.4238 7.810758016589377e+00 2.044040021383196e+01 6.631243780920364e+01 0 0 0 # H1 +7257 1317 3 0.4238 9.188754336443834e+00 1.992434836875085e+01 6.702054332541270e+01 0 0 0 # H2 +7258 1318 1 -0.8476 9.771710244829102e+00 3.217439678906312e+01 2.646047999097608e+01 0 0 0 # O +7259 1318 2 0.4238 1.004256432727565e+01 3.310571118876803e+01 2.621699551533061e+01 0 0 0 # H1 +7260 1318 3 0.4238 1.009024887692390e+01 3.196560515079987e+01 2.738510549598082e+01 0 0 0 # H2 +7261 1319 1 -0.8476 2.783175414193617e+01 3.577685238034061e+01 5.428569564816178e+01 0 0 0 # O +7262 1319 2 0.4238 2.753557878745523e+01 3.543061890104685e+01 5.339552950378118e+01 0 0 0 # H1 +7263 1319 3 0.4238 2.845009106415285e+01 3.655149383857164e+01 5.415309366385468e+01 0 0 0 # H2 +7264 1320 1 -0.8476 3.317806544052012e+01 2.781725373099153e+00 4.149868875300524e+01 0 0 0 # O +7265 1320 2 0.4238 3.318533546161663e+01 2.361251631919314e+00 4.059141695656151e+01 0 0 0 # H1 +7266 1320 3 0.4238 3.267543409810629e+01 3.645432702593477e+00 4.146174806463554e+01 0 0 0 # H2 +7267 1321 1 -0.8476 3.211741943680796e-01 3.284154269477914e+01 2.888421172176998e+01 1 0 0 # O +7268 1321 2 0.4238 3.622009180304740e+01 3.335124194253770e+01 2.843063843826376e+01 0 0 0 # H1 +7269 1321 3 0.4238 1.159276014078890e+00 3.338704194694622e+01 2.888119159243569e+01 1 0 0 # H2 +7270 1322 1 -0.8476 5.824917610150056e+00 2.060165449560039e+01 3.671508812434091e+01 0 0 0 # O +7271 1322 2 0.4238 6.157666120947884e+00 1.986520994851161e+01 3.730408818227549e+01 0 0 0 # H1 +7272 1322 3 0.4238 5.474867712101576e+00 2.134839331800049e+01 3.728063158878244e+01 0 0 0 # H2 +7273 1323 1 -0.8476 3.420535735907367e+01 2.077211899168717e+01 3.854800758331449e+01 0 0 0 # O +7274 1323 2 0.4238 3.442218369734370e+01 2.084020661585506e+01 3.952183694691851e+01 0 0 0 # H1 +7275 1323 3 0.4238 3.345700403086495e+01 2.139807605077567e+01 3.832860323492951e+01 0 0 0 # H2 +7276 1324 1 -0.8476 3.302818233317058e+01 1.300827550211940e+01 4.772731836788336e+01 0 0 0 # O +7277 1324 2 0.4238 3.232119040739180e+01 1.231110334115081e+01 4.760854710494795e+01 0 0 0 # H1 +7278 1324 3 0.4238 3.290702898233768e+01 1.345850650086545e+01 4.861196921932056e+01 0 0 0 # H2 +7279 1325 1 -0.8476 1.055952055117534e+01 1.671804450123927e+01 5.378878274709285e+01 0 0 0 # O +7280 1325 2 0.4238 1.042128639121662e+01 1.588062285636848e+01 5.431756392669219e+01 0 0 0 # H1 +7281 1325 3 0.4238 9.691618449077486e+00 1.720810552421315e+01 5.370766947089169e+01 0 0 0 # H2 +7282 1326 1 -0.8476 3.651785632797138e+01 8.096829918711371e+00 2.521337694158257e+01 0 0 0 # O +7283 1326 2 0.4238 3.326379371574907e-01 8.016130872418358e+00 2.610537272365956e+01 1 0 0 # H1 +7284 1326 3 0.4238 5.109544632817575e-01 8.540364319931824e+00 2.456915031285802e+01 1 0 0 # H2 +7285 1327 1 -0.8476 1.048228421518128e+01 1.054202422740228e+01 4.524139044802462e+01 0 0 0 # O +7286 1327 2 0.4238 1.067209711095507e+01 9.561070118115214e+00 4.520024033377003e+01 0 0 0 # H1 +7287 1327 3 0.4238 9.581672526021062e+00 1.072408892717031e+01 4.484674597626864e+01 0 0 0 # H2 +7288 1328 1 -0.8476 1.110476264774403e+01 1.976587561796477e+01 5.166346153629080e+01 0 0 0 # O +7289 1328 2 0.4238 1.027049980719462e+01 2.014536949491967e+01 5.206344045080088e+01 0 0 0 # H1 +7290 1328 3 0.4238 1.086305570812442e+01 1.908767695469508e+01 5.096947482928608e+01 0 0 0 # H2 +7291 1329 1 -0.8476 1.466484814703909e+01 6.026156909085921e+00 3.625914084695733e+01 0 0 0 # O +7292 1329 2 0.4238 1.485797127256007e+01 6.673385779703935e+00 3.552171867269815e+01 0 0 0 # H1 +7293 1329 3 0.4238 1.381083854196243e+01 5.543833603492591e+00 3.606414075203957e+01 0 0 0 # H2 +7294 1330 1 -0.8476 2.133663783953524e+01 3.183339795369805e+01 5.631604358481655e+01 0 0 0 # O +7295 1330 2 0.4238 2.107679193846136e+01 3.279056884949807e+01 5.644370374610127e+01 0 0 0 # H1 +7296 1330 3 0.4238 2.231530454098047e+01 3.177721554925292e+01 5.611843726615889e+01 0 0 0 # H2 +7297 1331 1 -0.8476 2.412376756267922e+01 1.942613312976919e+01 5.686679295513604e+01 0 0 0 # O +7298 1331 2 0.4238 2.431616579830441e+01 2.026953288945407e+01 5.736844322352626e+01 0 0 0 # H1 +7299 1331 3 0.4238 2.389029198568427e+01 1.869973092662246e+01 5.751318464691344e+01 0 0 0 # H2 +7300 1332 1 -0.8476 3.451340335198914e+01 8.328095560366059e+00 7.019004778530595e+01 0 0 0 # O +7301 1332 2 0.4238 3.517781070548253e+01 9.064932414987476e+00 7.031505795689544e+01 0 0 0 # H1 +7302 1332 3 0.4238 3.497805461245213e+01 7.445225270946883e+00 7.025811010995760e+01 0 0 0 # H2 +7303 1333 1 -0.8476 2.235162901723948e+01 2.174574250390359e+01 4.189215647557641e+01 0 0 0 # O +7304 1333 2 0.4238 2.171709582926364e+01 2.240855780398025e+01 4.149461814463793e+01 0 0 0 # H1 +7305 1333 3 0.4238 2.268262322993890e+01 2.113058237339404e+01 4.117660489995620e+01 0 0 0 # H2 +7306 1334 1 -0.8476 1.216378571308791e+01 2.997893734811815e+01 3.593270766117328e+01 0 0 0 # O +7307 1334 2 0.4238 1.280480465838384e+01 2.965509272231981e+01 3.662856151273019e+01 0 0 0 # H1 +7308 1334 3 0.4238 1.123064388421013e+01 2.992471584478814e+01 3.628809416435006e+01 0 0 0 # H2 +7309 1335 1 -0.8476 1.103779400133579e+01 2.559097764054901e+01 5.097995543698870e+01 0 0 0 # O +7310 1335 2 0.4238 1.180910216234787e+01 2.608462582274417e+01 5.138168718380705e+01 0 0 0 # H1 +7311 1335 3 0.4238 1.113077487800735e+01 2.461405135780037e+01 5.117221254380437e+01 0 0 0 # H2 +7312 1336 1 -0.8476 2.125805551045699e+01 2.815735762382823e+01 5.131253890183419e+01 0 0 0 # O +7313 1336 2 0.4238 2.047509528551906e+01 2.837257923832476e+01 5.072888996817977e+01 0 0 0 # H1 +7314 1336 3 0.4238 2.205331231211358e+01 2.795345365217992e+01 5.074158975995226e+01 0 0 0 # H2 +7315 1337 1 -0.8476 5.732541064197191e+00 3.152077280663623e+01 3.016800701492011e+01 0 0 0 # O +7316 1337 2 0.4238 5.049783842072817e+00 3.148322705503158e+01 2.943833166850172e+01 0 0 0 # H1 +7317 1337 3 0.4238 5.596175144569005e+00 3.235020259493404e+01 3.070971152684348e+01 0 0 0 # H2 +7318 1338 1 -0.8476 2.376002972418275e+01 3.169353263736501e+01 5.526298505227857e+01 0 0 0 # O +7319 1338 2 0.4238 2.363866256897819e+01 3.128571986890572e+01 5.435802544301218e+01 0 0 0 # H1 +7320 1338 3 0.4238 2.451668388393261e+01 3.234676239956621e+01 5.523544429777640e+01 0 0 0 # H2 +7321 1339 1 -0.8476 1.971673777118351e+01 1.150699878621621e+01 5.725803351434283e+01 0 0 0 # O +7322 1339 2 0.4238 2.054239167819892e+01 1.164304285102981e+01 5.780555598912400e+01 0 0 0 # H1 +7323 1339 3 0.4238 1.899700602187834e+01 1.111607659210095e+01 5.783175754669018e+01 0 0 0 # H2 +7324 1340 1 -0.8476 3.117903752361909e+01 2.233888356655728e+01 3.401949491975996e+01 0 0 0 # O +7325 1340 2 0.4238 3.054375584919763e+01 2.168277101088876e+01 3.361215388633205e+01 0 0 0 # H1 +7326 1340 3 0.4238 3.173007022540500e+01 2.188044870642643e+01 3.471677079545503e+01 0 0 0 # H2 +7327 1341 1 -0.8476 1.848191639087541e+01 1.400566814730358e+01 2.497428208231504e+01 0 0 0 # O +7328 1341 2 0.4238 1.792253364006049e+01 1.321980004818024e+01 2.471066212095729e+01 0 0 0 # H1 +7329 1341 3 0.4238 1.882583574756030e+01 1.387315477821504e+01 2.590388032638214e+01 0 0 0 # H2 +7330 1342 1 -0.8476 3.074581093640131e+01 2.867217333304791e+01 7.036038629752554e+01 0 0 0 # O +7331 1342 2 0.4238 3.144546063092215e+01 2.935528951517604e+01 7.056975628425376e+01 0 0 0 # H1 +7332 1342 3 0.4238 3.118583035035600e+01 2.780456767744706e+01 7.012879065539661e+01 0 0 0 # H2 +7333 1343 1 -0.8476 2.018147266615385e+01 8.700445541783045e+00 2.519912765598873e+01 0 0 0 # O +7334 1343 2 0.4238 2.052968583068285e+01 8.908051145334099e+00 2.611326152643929e+01 0 0 0 # H1 +7335 1343 3 0.4238 2.081664927164184e+01 9.053770926702359e+00 2.451231976756712e+01 0 0 0 # H2 +7336 1344 1 -0.8476 3.612779792852750e+01 9.048039188789685e+00 3.210360632458558e+01 0 0 0 # O +7337 1344 2 0.4238 3.533735715862131e+01 9.448029846589950e+00 3.163970539895067e+01 0 0 0 # H1 +7338 1344 3 0.4238 3.583643905487386e+01 8.645364493800866e+00 3.297133687150404e+01 0 0 0 # H2 +7339 1345 1 -0.8476 8.018930015284043e+00 6.356371851584603e+00 6.967888168964092e+01 0 0 0 # O +7340 1345 2 0.4238 7.234937479972941e+00 6.841269337532685e+00 7.006646827017639e+01 0 0 0 # H1 +7341 1345 3 0.4238 7.702930713806774e+00 5.721969401845201e+00 6.897342354397095e+01 0 0 0 # H2 +7342 1346 1 -0.8476 3.155201394059390e+01 1.903187008002460e+01 2.949243589636660e+01 0 0 0 # O +7343 1346 2 0.4238 3.186554222120898e+01 1.989101898077595e+01 2.908801482673817e+01 0 0 0 # H1 +7344 1346 3 0.4238 3.103337390595001e+01 1.922522481493844e+01 3.032527422162898e+01 0 0 0 # H2 +7345 1347 1 -0.8476 2.236881201562478e+01 2.054979137173902e+00 2.502366648492724e+01 0 0 0 # O +7346 1347 2 0.4238 2.190942619952916e+01 2.436805498097028e+00 2.582564312145946e+01 0 0 0 # H1 +7347 1347 3 0.4238 2.299855394616431e+01 2.733616307307228e+00 2.464568512158185e+01 0 0 0 # H2 +7348 1348 1 -0.8476 2.034413969687619e+01 1.012937767131780e+01 5.234122953377490e+01 0 0 0 # O +7349 1348 2 0.4238 2.077047035107223e+01 1.102087422797305e+01 5.218803262187688e+01 0 0 0 # H1 +7350 1348 3 0.4238 2.026764621467180e+01 9.960963266300347e+00 5.332396986821094e+01 0 0 0 # H2 +7351 1349 1 -0.8476 2.877025167735573e+01 1.229454241399519e+00 4.820933446830186e+01 0 0 0 # O +7352 1349 2 0.4238 2.917039409208598e+01 2.011865409258536e+00 4.773214264222305e+01 0 0 0 # H1 +7353 1349 3 0.4238 2.885429722571035e+01 4.125013459040243e-01 4.763879302868664e+01 0 0 0 # H2 +7354 1350 1 -0.8476 2.317092291245093e+01 3.635196206314588e+01 4.284079945783995e+01 0 0 0 # O +7355 1350 2 0.4238 2.293702815505046e+01 3.562539140673999e+01 4.219474874123403e+01 0 0 0 # H1 +7356 1350 3 0.4238 2.329620164401420e+01 3.595997572608078e+01 4.375219682207224e+01 0 0 0 # H2 +7357 1351 1 -0.8476 3.078690795755151e+01 2.102620754559648e+01 5.701931284211398e+01 0 0 0 # O +7358 1351 2 0.4238 3.032734515889282e+01 2.157793119769072e+01 5.632332702032028e+01 0 0 0 # H1 +7359 1351 3 0.4238 3.126943013048792e+01 2.026889689804949e+01 5.657926040049406e+01 0 0 0 # H2 +7360 1352 1 -0.8476 3.626549147922952e+01 2.387883840872905e+01 4.482038565134914e+01 0 0 0 # O +7361 1352 2 0.4238 3.533254894617987e+01 2.360153955647283e+01 4.459078428466597e+01 0 0 0 # H1 +7362 1352 3 0.4238 1.732945155218573e-01 2.307120167276924e+01 4.506223596512918e+01 1 0 0 # H2 +7363 1353 1 -0.8476 1.496737028535329e+01 1.574783891657175e+01 6.365203106620584e+01 0 0 0 # O +7364 1353 2 0.4238 1.511276399701642e+01 1.517534837595595e+01 6.284511819459890e+01 0 0 0 # H1 +7365 1353 3 0.4238 1.531924773305330e+01 1.527817314548827e+01 6.446171591631435e+01 0 0 0 # H2 +7366 1354 1 -0.8476 2.784283942108119e+01 3.206394844168445e+01 6.816298188265424e+01 0 0 0 # O +7367 1354 2 0.4238 2.733284112280439e+01 3.195136330030537e+01 6.731021021039678e+01 0 0 0 # H1 +7368 1354 3 0.4238 2.780103217108665e+01 3.121564287026466e+01 6.869082941117551e+01 0 0 0 # H2 +7369 1355 1 -0.8476 2.096609952990768e+00 2.253125285855622e+01 2.507828644464892e+01 0 0 0 # O +7370 1355 2 0.4238 2.667217447611607e+00 2.320903943913936e+01 2.461459951019885e+01 0 0 0 # H1 +7371 1355 3 0.4238 2.653304238472470e+00 2.173671429107750e+01 2.532075926818102e+01 0 0 0 # H2 +7372 1356 1 -0.8476 2.387942653312260e+01 1.631142259418043e+01 3.944076037925584e+01 0 0 0 # O +7373 1356 2 0.4238 2.342724048909211e+01 1.548510906489201e+01 3.977650873438422e+01 0 0 0 # H1 +7374 1356 3 0.4238 2.368167312326614e+01 1.707351193194550e+01 4.005728827963862e+01 0 0 0 # H2 +7375 1357 1 -0.8476 1.269840759823211e+00 2.443140043893466e+01 5.710539789193005e+01 0 0 0 # O +7376 1357 2 0.4238 1.812821472103350e+00 2.491055081617926e+01 5.779502103445380e+01 0 0 0 # H1 +7377 1357 3 0.4238 5.114775989131626e-01 2.501449313696149e+01 5.681405370365704e+01 0 0 0 # H2 +7378 1358 1 -0.8476 8.124063724262918e+00 3.400310100579111e+01 3.278329651970071e+01 0 0 0 # O +7379 1358 2 0.4238 8.462030971119864e+00 3.403367742321248e+01 3.372395392689872e+01 0 0 0 # H1 +7380 1358 3 0.4238 7.124602562606155e+00 3.397090206913452e+01 3.278910579406559e+01 0 0 0 # H2 +7381 1359 1 -0.8476 2.472570201737804e+01 2.070359466328430e+00 4.206318355899525e+01 0 0 0 # O +7382 1359 2 0.4238 2.416931214750428e+01 1.339464528432605e+00 4.245842538896474e+01 0 0 0 # H1 +7383 1359 3 0.4238 2.441337787349347e+01 2.260862349836193e+00 4.113250881446246e+01 0 0 0 # H2 +7384 1360 1 -0.8476 3.363797423400443e+01 2.708646164034363e+01 3.745281021285876e+01 0 0 0 # O +7385 1360 2 0.4238 3.382369295048055e+01 2.610497660440963e+01 3.740602464692334e+01 0 0 0 # H1 +7386 1360 3 0.4238 3.340179460791985e+01 2.742478514693539e+01 3.654190429300827e+01 0 0 0 # H2 +7387 1361 1 -0.8476 3.011099541364462e+01 1.313356071052135e+01 5.549985507609691e+01 0 0 0 # O +7388 1361 2 0.4238 3.049132939124193e+01 1.223119121248092e+01 5.529720124359839e+01 0 0 0 # H1 +7389 1361 3 0.4238 3.016141018284771e+01 1.370770242047709e+01 5.468265689611481e+01 0 0 0 # H2 +7390 1362 1 -0.8476 3.355121385335563e+01 2.711613906847798e+01 5.104453084107354e+01 0 0 0 # O +7391 1362 2 0.4238 3.309406197771786e+01 2.644177640595586e+01 5.046466845307871e+01 0 0 0 # H1 +7392 1362 3 0.4238 3.288428044921388e+01 2.752936055249453e+01 5.166456395724815e+01 0 0 0 # H2 +7393 1363 1 -0.8476 2.596316287135215e+01 1.246797003858576e+01 6.682922176423408e+01 0 0 0 # O +7394 1363 2 0.4238 2.608582714844976e+01 1.147582751220424e+01 6.685371485621097e+01 0 0 0 # H1 +7395 1363 3 0.4238 2.555008142555926e+01 1.277401796121561e+01 6.768694643562328e+01 0 0 0 # H2 +7396 1364 1 -0.8476 4.794546030135376e+00 2.406011428604242e+01 3.243866596596776e+01 0 0 0 # O +7397 1364 2 0.4238 4.074022491078170e+00 2.467689664412977e+01 3.212177705521205e+01 0 0 0 # H1 +7398 1364 3 0.4238 5.223242469971254e+00 2.444134309576301e+01 3.325773689270392e+01 0 0 0 # H2 +7399 1365 1 -0.8476 1.798613042986042e+01 2.976299741205648e+00 4.866274140400721e+01 0 0 0 # O +7400 1365 2 0.4238 1.712591197899339e+01 3.429048153609176e+00 4.842814323548285e+01 0 0 0 # H1 +7401 1365 3 0.4238 1.801834620640227e+01 2.076196957209655e+00 4.822826433069487e+01 0 0 0 # H2 +7402 1366 1 -0.8476 3.154302518313790e+01 1.057218044387368e+01 4.423930407005408e+01 0 0 0 # O +7403 1366 2 0.4238 3.186981621424210e+01 1.000982239969334e+01 4.347972902089461e+01 0 0 0 # H1 +7404 1366 3 0.4238 3.098818468496043e+01 1.132390463126123e+01 4.388285495864086e+01 0 0 0 # H2 +7405 1367 1 -0.8476 3.290661862788873e+01 2.164439538274502e+01 6.670611117374602e+01 0 0 0 # O +7406 1367 2 0.4238 3.258042977904875e+01 2.098584160764777e+01 6.738427117160667e+01 0 0 0 # H1 +7407 1367 3 0.4238 3.387754834974736e+01 2.148538050495293e+01 6.652721744513575e+01 0 0 0 # H2 +7408 1368 1 -0.8476 7.058106756495220e+00 3.552734477317443e+01 5.676126079504289e+01 0 0 0 # O +7409 1368 2 0.4238 6.710192803103379e+00 3.555817554210525e+01 5.582424501935087e+01 0 0 0 # H1 +7410 1368 3 0.4238 7.548235397433036e+00 3.466791915253427e+01 5.690670747013014e+01 0 0 0 # H2 +7411 1369 1 -0.8476 2.035707773584619e+01 3.575034403678062e+01 5.181451109365086e+01 0 0 0 # O +7412 1369 2 0.4238 2.101891388021775e+01 3.533587709083068e+01 5.118986456201476e+01 0 0 0 # H1 +7413 1369 3 0.4238 2.068572470261234e+01 2.103129486738954e-02 5.209869330780234e+01 0 1 0 # H2 +7414 1370 1 -0.8476 1.959002305870021e+01 2.126796654144179e+01 3.794567536404804e+01 0 0 0 # O +7415 1370 2 0.4238 1.981937803009729e+01 2.178810972145189e+01 3.876837859240801e+01 0 0 0 # H1 +7416 1370 3 0.4238 2.042808485903200e+01 2.091321434774832e+01 3.753119191776666e+01 0 0 0 # H2 +7417 1371 1 -0.8476 1.399951117481827e+01 4.063770784724508e+00 7.010176692280885e+01 0 0 0 # O +7418 1371 2 0.4238 1.339609238080837e+01 4.855505907141626e+00 7.019681683456602e+01 0 0 0 # H1 +7419 1371 3 0.4238 1.344956240056641e+01 3.240601479088223e+00 6.996055123895310e+01 0 0 0 # H2 +7420 1372 1 -0.8476 2.345954223855195e+01 2.678161499578110e+01 4.494485597114366e+01 0 0 0 # O +7421 1372 2 0.4238 2.424577682236386e+01 2.629230694099989e+01 4.456748876199475e+01 0 0 0 # H1 +7422 1372 3 0.4238 2.369238027346528e+01 2.774713298814088e+01 4.506128043735694e+01 0 0 0 # H2 +7423 1373 1 -0.8476 1.075542236621885e+01 7.511471013538955e+00 6.690700525968970e+01 0 0 0 # O +7424 1373 2 0.4238 1.136818738195201e+01 7.161143122774286e+00 6.761537136505852e+01 0 0 0 # H1 +7425 1373 3 0.4238 1.001528468740031e+01 8.031164925573680e+00 6.733374591516781e+01 0 0 0 # H2 +7426 1374 1 -0.8476 3.131883011938080e+01 2.991779863051213e+01 4.429547831401396e+01 0 0 0 # O +7427 1374 2 0.4238 3.183289388910897e+01 3.069966424258243e+01 4.464820741986059e+01 0 0 0 # H1 +7428 1374 3 0.4238 3.129468504943445e+01 2.919554953160882e+01 4.498668484533933e+01 0 0 0 # H2 +7429 1375 1 -0.8476 4.152666119688636e+00 2.646156649432557e+01 7.039914986451869e+01 0 0 0 # O +7430 1375 2 0.4238 4.943711989193137e+00 2.585133050827843e+01 7.044218101211506e+01 0 0 0 # H1 +7431 1375 3 0.4238 3.326730783383749e+00 2.592492110283225e+01 7.022641959090596e+01 0 0 0 # H2 +7432 1376 1 -0.8476 2.672453938722191e+01 1.372066646176577e+01 2.547530542521435e+01 0 0 0 # O +7433 1376 2 0.4238 2.577254331465089e+01 1.350667117155776e+01 2.525643873878422e+01 0 0 0 # H1 +7434 1376 3 0.4238 2.729113543118557e+01 1.291031733641592e+01 2.532598547268941e+01 0 0 0 # H2 +7435 1377 1 -0.8476 3.877494240793082e-01 2.795119987569232e+01 6.476654900517383e+01 1 0 0 # O +7436 1377 2 0.4238 3.620068012722078e+01 2.744165763721740e+01 6.449679138182478e+01 0 0 0 # H1 +7437 1377 3 0.4238 6.647152494466083e-01 2.767411601762523e+01 6.568660751805099e+01 1 0 0 # H2 +7438 1378 1 -0.8476 4.958201623186084e-01 6.928375753672834e+00 4.362005030062902e+01 1 0 0 # O +7439 1378 2 0.4238 3.662318212124037e+01 7.662478624518867e+00 4.316348894748984e+01 0 0 0 # H1 +7440 1378 3 0.4238 7.729605013135675e-01 6.244410204308134e+00 4.294523360252229e+01 1 0 0 # H2 +7441 1379 1 -0.8476 3.389769445788261e+00 2.095663888993597e+00 6.723125342432520e+01 0 0 0 # O +7442 1379 2 0.4238 2.526596691176893e+00 1.803035620077401e+00 6.681979923640203e+01 0 0 0 # H1 +7443 1379 3 0.4238 4.131225288754391e+00 1.511318816337045e+00 6.690143964723961e+01 0 0 0 # H2 +7444 1380 1 -0.8476 6.564542325897670e+00 1.251604005615250e-01 4.904566598611887e+01 0 1 0 # O +7445 1380 2 0.4238 7.108784286591797e+00 3.599432307451514e+01 4.939912202803858e+01 0 0 0 # H1 +7446 1380 3 0.4238 5.996475074585729e+00 3.643472320931508e+01 4.828763081143614e+01 0 0 0 # H2 +7447 1381 1 -0.8476 5.742897637411802e+00 3.082381517108902e+00 6.475274058897391e+01 0 0 0 # O +7448 1381 2 0.4238 6.570452156686816e+00 2.694519127776764e+00 6.515858467169791e+01 0 0 0 # H1 +7449 1381 3 0.4238 5.991775337996468e+00 3.835458294863690e+00 6.414370168232766e+01 0 0 0 # H2 +7450 1382 1 -0.8476 2.156494638318602e+01 2.510599408302518e+01 4.093402908004143e+01 0 0 0 # O +7451 1382 2 0.4238 2.231941448538123e+01 2.486048289535022e+01 4.154271230828675e+01 0 0 0 # H1 +7452 1382 3 0.4238 2.091901149235172e+01 2.569188781998936e+01 4.142340611071688e+01 0 0 0 # H2 +7453 1383 1 -0.8476 3.387936066997636e+01 1.755356342430969e+01 5.239449292776904e+01 0 0 0 # O +7454 1383 2 0.4238 3.460720851839815e+01 1.822670376523133e+01 5.252530854536410e+01 0 0 0 # H1 +7455 1383 3 0.4238 3.385450378776302e+01 1.693298121588034e+01 5.317823586447615e+01 0 0 0 # H2 +7456 1384 1 -0.8476 4.768842701262826e+00 3.107082516616398e+01 4.411399661776144e+01 0 0 0 # O +7457 1384 2 0.4238 5.302473171106803e+00 3.164794703209064e+01 4.473218922077201e+01 0 0 0 # H1 +7458 1384 3 0.4238 4.462884695547234e+00 3.025340275567468e+01 4.460205759797117e+01 0 0 0 # H2 +7459 1385 1 -0.8476 2.711286790465568e+01 2.981720954930583e+01 5.344337535643366e+01 0 0 0 # O +7460 1385 2 0.4238 2.725575020706584e+01 2.954990647195777e+01 5.439633230182775e+01 0 0 0 # H1 +7461 1385 3 0.4238 2.614624637587049e+01 3.002792507188750e+01 5.329765297958954e+01 0 0 0 # H2 +7462 1386 1 -0.8476 1.513561383658271e+01 2.833740133560187e+01 4.238295717851740e+01 0 0 0 # O +7463 1386 2 0.4238 1.474757216535109e+01 2.903954384502030e+01 4.297996034673633e+01 0 0 0 # H1 +7464 1386 3 0.4238 1.443474167920071e+01 2.765677836898960e+01 4.216959406432925e+01 0 0 0 # H2 +7465 1387 1 -0.8476 2.032126021953438e+01 4.314853369055013e+00 2.492299015429740e+01 0 0 0 # O +7466 1387 2 0.4238 2.036934343961832e+01 4.023562182255045e+00 2.587841183256242e+01 0 0 0 # H1 +7467 1387 3 0.4238 2.035709510151809e+01 3.512207441599777e+00 2.432761757412303e+01 0 0 0 # H2 +7468 1388 1 -0.8476 1.022825099284773e+01 8.535847660038794e+00 4.214196424185107e+01 0 0 0 # O +7469 1388 2 0.4238 9.296159822350079e+00 8.840830314565782e+00 4.194655484367508e+01 0 0 0 # H1 +7470 1388 3 0.4238 1.061062130291231e+01 9.086841515306443e+00 4.288371347040697e+01 0 0 0 # H2 +7471 1389 1 -0.8476 3.348927738582318e+01 3.189780020804117e+01 2.705791060993182e+01 0 0 0 # O +7472 1389 2 0.4238 3.279406981857250e+01 3.156881119355511e+01 2.641881288713373e+01 0 0 0 # H1 +7473 1389 3 0.4238 3.351662622880427e+01 3.289716568198897e+01 2.703524080142735e+01 0 0 0 # H2 +7474 1390 1 -0.8476 3.983504151622985e-01 2.250031159630028e+01 7.011790607394238e+01 1 0 0 # O +7475 1390 2 0.4238 3.619239319995631e+01 2.216714140117044e+01 6.968181188441250e+01 0 0 0 # H1 +7476 1390 3 0.4238 1.131727846641885e+00 2.183344038921383e+01 6.998586989968133e+01 1 0 0 # H2 +7477 1391 1 -0.8476 1.757706609418257e+01 1.482967063377253e+01 3.067390262026871e+01 0 0 0 # O +7478 1391 2 0.4238 1.837990610670482e+01 1.455479930427965e+01 3.120294598582106e+01 0 0 0 # H1 +7479 1391 3 0.4238 1.687041389048763e+01 1.412630680988442e+01 3.075081302102373e+01 0 0 0 # H2 +7480 1392 1 -0.8476 3.247716011817017e+00 2.932924459740376e+01 5.248331954172841e+01 0 0 0 # O +7481 1392 2 0.4238 3.999310769916231e+00 2.901668365589833e+01 5.306418458712300e+01 0 0 0 # H1 +7482 1392 3 0.4238 3.071215163038975e+00 3.029773159223864e+01 5.265902842497916e+01 0 0 0 # H2 +7483 1393 1 -0.8476 2.674106680780339e+01 2.142981690550748e+01 4.304134571970490e+01 0 0 0 # O +7484 1393 2 0.4238 2.615336072109953e+01 2.200426236576454e+01 4.361108880716628e+01 0 0 0 # H1 +7485 1393 3 0.4238 2.752602495551437e+01 2.112035120012322e+01 4.357806249579671e+01 0 0 0 # H2 +7486 1394 1 -0.8476 2.878773178617296e+01 8.964677043088280e+00 6.463247183802586e+01 0 0 0 # O +7487 1394 2 0.4238 2.874943222031346e+01 8.495883481677245e+00 6.551494503435396e+01 0 0 0 # H1 +7488 1394 3 0.4238 2.966575492524987e+01 8.775965199990717e+00 6.419263504123042e+01 0 0 0 # H2 +7489 1395 1 -0.8476 2.651754770653431e+01 2.394290923934321e-02 6.451429089526074e+01 0 1 0 # O +7490 1395 2 0.4238 2.609465948882338e+01 5.934619816326668e-01 6.521913612836846e+01 0 1 0 # H1 +7491 1395 3 0.4238 2.727050730604332e+01 3.613191539802768e+01 6.491496493176687e+01 0 0 0 # H2 +7492 1396 1 -0.8476 1.401556213131470e+01 1.836908889329736e+01 5.632773590015807e+01 0 0 0 # O +7493 1396 2 0.4238 1.343170128018800e+01 1.775033660113109e+01 5.685332634117594e+01 0 0 0 # H1 +7494 1396 3 0.4238 1.361603628820639e+01 1.851615030073280e+01 5.542289047447274e+01 0 0 0 # H2 +7495 1397 1 -0.8476 3.102365622882980e+01 1.419253951989625e+01 2.793157633217095e+01 0 0 0 # O +7496 1397 2 0.4238 3.055238014676709e+01 1.501319239960793e+01 2.760843407439762e+01 0 0 0 # H1 +7497 1397 3 0.4238 3.035464002656095e+01 1.354778243352999e+01 2.830130438160530e+01 0 0 0 # H2 +7498 1398 1 -0.8476 7.333282386156702e+00 8.870406219132763e+00 3.582873216767408e+01 0 0 0 # O +7499 1398 2 0.4238 7.301080664171391e+00 9.331576134928975e+00 3.494200866919403e+01 0 0 0 # H1 +7500 1398 3 0.4238 7.374315328561398e+00 7.881124962226365e+00 3.568861758018227e+01 0 0 0 # H2 +7501 1399 1 -0.8476 7.099288341655932e+00 2.411596581294148e+00 5.564822642151103e+01 0 0 0 # O +7502 1399 2 0.4238 6.264331490450719e+00 1.960382567219764e+00 5.533319281474807e+01 0 0 0 # H1 +7503 1399 3 0.4238 6.955910140771567e+00 3.401041464629717e+00 5.566907627394735e+01 0 0 0 # H2 +7504 1400 1 -0.8476 1.378824690530204e+01 5.584556326209031e+00 3.044910335640113e+01 0 0 0 # O +7505 1400 2 0.4238 1.464885226446505e+01 5.577413655541762e+00 3.095831896197760e+01 0 0 0 # H1 +7506 1400 3 0.4238 1.385372274909358e+01 4.954816795422130e+00 2.967506577973263e+01 0 0 0 # H2 +7507 1401 1 -0.8476 3.148632324639479e+01 1.542949808110397e+01 3.906188115145037e+01 0 0 0 # O +7508 1401 2 0.4238 3.159458043983621e+01 1.588206893480320e+01 3.994701008401845e+01 0 0 0 # H1 +7509 1401 3 0.4238 3.067667541019058e+01 1.484301307391632e+01 3.908421806914021e+01 0 0 0 # H2 +7510 1402 1 -0.8476 1.647208905129657e+01 3.029357394674449e+01 7.013720633524532e+01 0 0 0 # O +7511 1402 2 0.4238 1.731225121072625e+01 2.983824474601293e+01 7.043181794343745e+01 0 0 0 # H1 +7512 1402 3 0.4238 1.574958630714921e+01 2.961315608568318e+01 7.001467286267949e+01 0 0 0 # H2 +7513 1403 1 -0.8476 2.574861110001547e+01 2.379072595762015e+01 3.305729225663381e+01 0 0 0 # O +7514 1403 2 0.4238 2.616612262922865e+01 2.329796683410142e+01 3.382074873294379e+01 0 0 0 # H1 +7515 1403 3 0.4238 2.558132762044525e+01 2.315623898676406e+01 3.230268259425915e+01 0 0 0 # H2 +7516 1404 1 -0.8476 3.636597451717251e+01 3.657039924954663e+01 5.423390426465087e+01 0 0 0 # O +7517 1404 2 0.4238 3.545467814490264e+01 3.439980358268063e-01 5.415238229186247e+01 0 1 0 # H1 +7518 1404 3 0.4238 2.880482200730740e-01 2.011329790188296e-01 5.344192118633446e+01 1 1 0 # H2 +7519 1405 1 -0.8476 8.238230859992267e+00 7.535541302315226e+00 3.809321274088505e+01 0 0 0 # O +7520 1405 2 0.4238 7.761555725257480e+00 7.904501655257937e+00 3.889111136021755e+01 0 0 0 # H1 +7521 1405 3 0.4238 8.153516590928106e+00 8.175081676046695e+00 3.732914151688546e+01 0 0 0 # H2 +7522 1406 1 -0.8476 4.659528618236741e+00 2.918114906018418e+01 3.610892849018913e+01 0 0 0 # O +7523 1406 2 0.4238 4.546123419489417e+00 2.957726928797034e+01 3.702009325775883e+01 0 0 0 # H1 +7524 1406 3 0.4238 4.348304856417307e+00 2.823085483938702e+01 3.611752318558720e+01 0 0 0 # H2 +7525 1407 1 -0.8476 3.112466947643398e+01 3.522725562783568e+01 3.018228391072243e+01 0 0 0 # O +7526 1407 2 0.4238 3.026758614649810e+01 3.509056838897826e+01 3.067899103603078e+01 0 0 0 # H1 +7527 1407 3 0.4238 3.187139277338486e+01 3.478332400677188e+01 3.067758405823501e+01 0 0 0 # H2 +7528 1408 1 -0.8476 9.153691510947362e-01 2.383567954998374e+01 6.442349681236786e+01 0 0 0 # O +7529 1408 2 0.4238 1.856124568691266e-01 2.438187859229458e+01 6.401226086947121e+01 0 0 0 # H1 +7530 1408 3 0.4238 8.627308738124875e-01 2.289751502432198e+01 6.408134222688044e+01 0 0 0 # H2 +7531 1409 1 -0.8476 8.264431347280819e+00 1.215123991135496e+01 2.851254737863295e+01 0 0 0 # O +7532 1409 2 0.4238 8.559277031924525e+00 1.288192087939541e+01 2.789678398276262e+01 0 0 0 # H1 +7533 1409 3 0.4238 8.191539923703422e+00 1.250903055743072e+01 2.944349630683973e+01 0 0 0 # H2 +7534 1410 1 -0.8476 1.445511057130359e+01 3.096638204503369e+01 2.493050716468985e+01 0 0 0 # O +7535 1410 2 0.4238 1.527335235647771e+01 3.153580494813672e+01 2.485156953221647e+01 0 0 0 # H1 +7536 1410 3 0.4238 1.364561574560087e+01 3.155130200481010e+01 2.498130061282319e+01 0 0 0 # H2 +7537 1411 1 -0.8476 1.750175175033274e+00 2.543227981397089e+01 3.422184222178592e+01 0 0 0 # O +7538 1411 2 0.4238 1.687221641811230e+00 2.446673186167675e+01 3.447432435990169e+01 0 0 0 # H1 +7539 1411 3 0.4238 8.313947687725191e-01 2.579950542386370e+01 3.407699353835618e+01 0 0 0 # H2 +7540 1412 1 -0.8476 1.280484856988561e+01 1.735094913139467e+01 4.718346736410562e+01 0 0 0 # O +7541 1412 2 0.4238 1.366374893898524e+01 1.785976543115411e+01 4.724168550541820e+01 0 0 0 # H1 +7542 1412 3 0.4238 1.259248843979374e+01 1.716410661786547e+01 4.622430821807806e+01 0 0 0 # H2 +7543 1413 1 -0.8476 1.477630248307805e+01 1.703667771625699e+01 2.769321773019367e+01 0 0 0 # O +7544 1413 2 0.4238 1.495136457520409e+01 1.725293785891222e+01 2.673270847467595e+01 0 0 0 # H1 +7545 1413 3 0.4238 1.394304444930063e+01 1.648846973105205e+01 2.776492734275275e+01 0 0 0 # H2 +7546 1414 1 -0.8476 1.888512905902491e+00 6.366482196526977e+00 2.463462387552326e+01 0 0 0 # O +7547 1414 2 0.4238 9.734374558446458e-01 6.572684190755247e+00 2.498119404538189e+01 0 0 0 # H1 +7548 1414 3 0.4238 1.813304539952776e+00 5.852667777560186e+00 2.378002943043888e+01 0 0 0 # H2 +7549 1415 1 -0.8476 2.185654258219380e+01 1.560078361529527e+01 2.758905553028091e+01 0 0 0 # O +7550 1415 2 0.4238 2.210731813892690e+01 1.564295585435965e+01 2.855617824257736e+01 0 0 0 # H1 +7551 1415 3 0.4238 2.158921014590015e+01 1.651143454832957e+01 2.727402940094007e+01 0 0 0 # H2 +7552 1416 1 -0.8476 2.786602991264651e+01 2.173406360696487e+01 2.763899912711577e+01 0 0 0 # O +7553 1416 2 0.4238 2.716408674891466e+01 2.233476504798564e+01 2.802165666778968e+01 0 0 0 # H1 +7554 1416 3 0.4238 2.777782115156397e+01 2.082160888517216e+01 2.803854738636583e+01 0 0 0 # H2 +7555 1417 1 -0.8476 2.165011880412641e+01 1.669714977214499e+01 4.872005064403733e+01 0 0 0 # O +7556 1417 2 0.4238 2.173471735333474e+01 1.651386339595916e+01 4.969945985470957e+01 0 0 0 # H1 +7557 1417 3 0.4238 2.199802203679333e+01 1.761333301179135e+01 4.852114156411049e+01 0 0 0 # H2 +7558 1418 1 -0.8476 2.213576441063194e+01 1.966194317696213e+01 3.998573435362226e+01 0 0 0 # O +7559 1418 2 0.4238 2.213229925913757e+01 1.964752918774188e+01 3.898584764187645e+01 0 0 0 # H1 +7560 1418 3 0.4238 2.133179878065219e+01 1.917625414463396e+01 4.032886499251568e+01 0 0 0 # H2 +7561 1419 1 -0.8476 3.543389108769797e+01 2.078216792710687e+01 5.771512617860623e+01 0 0 0 # O +7562 1419 2 0.4238 3.578511943766333e+01 2.036819375927595e+01 5.855492208802529e+01 0 0 0 # H1 +7563 1419 3 0.4238 3.484363368201029e+01 2.012777290247634e+01 5.724252012741729e+01 0 0 0 # H2 +7564 1420 1 -0.8476 1.669260073898628e+01 4.433531893829024e+00 3.081606042623903e+01 0 0 0 # O +7565 1420 2 0.4238 1.759204205995556e+01 4.860026660426697e+00 3.091145827845635e+01 0 0 0 # H1 +7566 1420 3 0.4238 1.655243724844629e+01 3.781047348818609e+00 3.156078274853141e+01 0 0 0 # H2 +7567 1421 1 -0.8476 1.823885892600468e+01 1.734400031739099e+01 3.089538763802971e+01 0 0 0 # O +7568 1421 2 0.4238 1.921594493223007e+01 1.755680731167240e+01 3.089233450999838e+01 0 0 0 # H1 +7569 1421 3 0.4238 1.809609129953805e+01 1.642789875443698e+01 3.052072975064124e+01 0 0 0 # H2 +7570 1422 1 -0.8476 1.138553392643803e+01 8.570265123552316e+00 5.394246421293445e+01 0 0 0 # O +7571 1422 2 0.4238 1.173641170422200e+01 8.953760648921429e+00 5.479675291507296e+01 0 0 0 # H1 +7572 1422 3 0.4238 1.214571892613347e+01 8.405734466039583e+00 5.331394082738390e+01 0 0 0 # H2 +7573 1423 1 -0.8476 2.989375807297926e+01 7.416905899829073e+00 3.255201689232318e+01 0 0 0 # O +7574 1423 2 0.4238 3.085817829491826e+01 7.567258522482510e+00 3.276945870910445e+01 0 0 0 # H1 +7575 1423 3 0.4238 2.967820319375128e+01 6.445068519617000e+00 3.264720837362668e+01 0 0 0 # H2 +7576 1424 1 -0.8476 1.851720406552472e+01 2.260234576347984e+01 2.524595486288861e+01 0 0 0 # O +7577 1424 2 0.4238 1.766562813186770e+01 2.310776959467775e+01 2.538508933545112e+01 0 0 0 # H1 +7578 1424 3 0.4238 1.927599839643151e+01 2.324698566880916e+01 2.515287546389758e+01 0 0 0 # H2 +7579 1425 1 -0.8476 5.787272495808288e+00 8.204241206389760e+00 4.759817605682373e+01 0 0 0 # O +7580 1425 2 0.4238 5.433467711718919e+00 9.038242818708049e+00 4.802156322216373e+01 0 0 0 # H1 +7581 1425 3 0.4238 5.029814402179008e+00 7.682516076878570e+00 4.720567977851775e+01 0 0 0 # H2 +7582 1426 1 -0.8476 4.277275528822791e+00 2.437180405204578e+01 2.479136649445413e+01 0 0 0 # O +7583 1426 2 0.4238 4.262741736509010e+00 2.463389026861283e+01 2.575629799689913e+01 0 0 0 # H1 +7584 1426 3 0.4238 4.205134309372551e+00 2.519096759422797e+01 2.422236741696601e+01 0 0 0 # H2 +7585 1427 1 -0.8476 3.267156087629758e+01 3.136273929068305e+01 5.683012483820285e+01 0 0 0 # O +7586 1427 2 0.4238 3.317845456907872e+01 3.201643340729876e+01 5.626822093646378e+01 0 0 0 # H1 +7587 1427 3 0.4238 3.172445575260057e+01 3.166917951764526e+01 5.692541114046136e+01 0 0 0 # H2 +7588 1428 1 -0.8476 1.830802911032773e+01 3.594626677083473e+01 6.102336545340839e+01 0 0 0 # O +7589 1428 2 0.4238 1.838892432073863e+01 3.599747597118650e+01 6.201876828814008e+01 0 0 0 # H1 +7590 1428 3 0.4238 1.745660203702461e+01 3.638445617003165e+01 6.073517245166278e+01 0 0 0 # H2 +7591 1429 1 -0.8476 1.953468373902342e+01 3.045485134554475e+01 3.982835995090104e+01 0 0 0 # O +7592 1429 2 0.4238 2.018480528608407e+01 3.084465637049091e+01 4.048057712617330e+01 0 0 0 # H1 +7593 1429 3 0.4238 1.915075422565548e+01 3.118526496372420e+01 3.926348182297313e+01 0 0 0 # H2 +7594 1430 1 -0.8476 3.503355379492545e+01 6.796266984809957e-01 6.201467138775603e+01 0 0 0 # O +7595 1430 2 0.4238 3.428642403762772e+01 4.860441780869816e-02 6.180586231077529e+01 0 0 0 # H1 +7596 1430 3 0.4238 3.515052133182661e+01 1.320411927099760e+00 6.125591839372665e+01 0 0 0 # H2 +7597 1431 1 -0.8476 7.670061225375836e+00 2.467035594999656e+01 2.522716409373889e+01 0 0 0 # O +7598 1431 2 0.4238 7.080923584170264e+00 2.547748917200834e+01 2.518913761300939e+01 0 0 0 # H1 +7599 1431 3 0.4238 7.173932670956788e+00 2.387849828652339e+01 2.487105862228398e+01 0 0 0 # H2 +7600 1432 1 -0.8476 1.725632510809643e+01 2.539245709841891e+01 6.365727778906093e+01 0 0 0 # O +7601 1432 2 0.4238 1.746524165116049e+01 2.442969561020776e+01 6.348570446257236e+01 0 0 0 # H1 +7602 1432 3 0.4238 1.655809431670826e+01 2.570215802664085e+01 6.301186915490604e+01 0 0 0 # H2 +7603 1433 1 -0.8476 1.610137131620759e+01 2.560656505044254e+01 3.211781912488195e+01 0 0 0 # O +7604 1433 2 0.4238 1.516461136287513e+01 2.571457312260115e+01 3.178494036295069e+01 0 0 0 # H1 +7605 1433 3 0.4238 1.628571918411074e+01 2.463822594604716e+01 3.228612974344309e+01 0 0 0 # H2 +7606 1434 1 -0.8476 1.450019928968963e+01 5.552532733849691e+00 4.184108750003501e+01 0 0 0 # O +7607 1434 2 0.4238 1.355530184013237e+01 5.228580663108619e+00 4.179400159911752e+01 0 0 0 # H1 +7608 1434 3 0.4238 1.454123958574433e+01 6.505392432768953e+00 4.154047595334534e+01 0 0 0 # H2 +7609 1435 1 -0.8476 3.358723846853508e+01 8.234501831875454e+00 4.474386558529746e+01 0 0 0 # O +7610 1435 2 0.4238 3.266047778470480e+01 8.349235596566047e+00 4.510155822277073e+01 0 0 0 # H1 +7611 1435 3 0.4238 3.400134333364119e+01 9.132773973625854e+00 4.459683653928592e+01 0 0 0 # H2 +7612 1436 1 -0.8476 1.485806822512086e+00 2.295533785837726e+01 3.533993365263394e+01 0 0 0 # O +7613 1436 2 0.4238 5.900740742634571e-01 2.285793288358174e+01 3.490614990107794e+01 0 0 0 # H1 +7614 1436 3 0.4238 2.012072700252276e+00 2.211496089600899e+01 3.521030334886024e+01 0 0 0 # H2 +7615 1437 1 -0.8476 2.736044451425008e+01 1.569396691625232e+01 6.726008383104984e+01 0 0 0 # O +7616 1437 2 0.4238 2.756163490042266e+01 1.665720074413446e+01 6.743811824637349e+01 0 0 0 # H1 +7617 1437 3 0.4238 2.702708658296995e+01 1.526261877630929e+01 6.809841819166738e+01 0 0 0 # H2 +7618 1438 1 -0.8476 2.517146138583102e+01 6.351168787125964e+00 4.143223424044499e+01 0 0 0 # O +7619 1438 2 0.4238 2.544532685204101e+01 7.179220011166329e+00 4.192143981509381e+01 0 0 0 # H1 +7620 1438 3 0.4238 2.449550814472797e+01 6.585077027588567e+00 4.073340137938003e+01 0 0 0 # H2 +7621 1439 1 -0.8476 5.632811498340533e+00 2.875234349954605e+01 5.381180618567352e+01 0 0 0 # O +7622 1439 2 0.4238 6.156043916197615e+00 2.960386001917155e+01 5.377803358413931e+01 0 0 0 # H1 +7623 1439 3 0.4238 6.115073169658777e+00 2.808719259058261e+01 5.438188607615657e+01 0 0 0 # H2 +7624 1440 1 -0.8476 2.440261741406068e+01 3.418122837596172e+01 4.698418819681795e+01 0 0 0 # O +7625 1440 2 0.4238 2.508853417761306e+01 3.471232599219045e+01 4.748162836631646e+01 0 0 0 # H1 +7626 1440 3 0.4238 2.468892880059475e+01 3.322405609191971e+01 4.694129047847596e+01 0 0 0 # H2 +7627 1441 1 -0.8476 1.742054377977086e+01 3.184427129343107e+01 2.755480076258476e+01 0 0 0 # O +7628 1441 2 0.4238 1.733490546668283e+01 3.085114404780498e+01 2.763453520221061e+01 0 0 0 # H1 +7629 1441 3 0.4238 1.698022000748322e+01 3.215007892856264e+01 2.671065036793029e+01 0 0 0 # H2 +7630 1442 1 -0.8476 4.747050458413162e+00 4.983985843871675e+00 3.194305176223261e+01 0 0 0 # O +7631 1442 2 0.4238 4.497454680604609e+00 4.015669195805645e+00 3.193543281706896e+01 0 0 0 # H1 +7632 1442 3 0.4238 4.031298290708141e+00 5.516248056724538e+00 3.149095774605620e+01 0 0 0 # H2 +7633 1443 1 -0.8476 1.161513253440452e+01 2.313275053086136e+00 3.353759412405108e+01 0 0 0 # O +7634 1443 2 0.4238 1.140820048738893e+01 3.233812248100244e+00 3.386893022115113e+01 0 0 0 # H1 +7635 1443 3 0.4238 1.240371671490117e+01 1.949910372713602e+00 3.403367305580024e+01 0 0 0 # H2 +7636 1444 1 -0.8476 1.431135214399258e+01 1.068293789595082e+01 5.797819031159301e+01 0 0 0 # O +7637 1444 2 0.4238 1.382766126281583e+01 1.127058651450069e+01 5.732957220430039e+01 0 0 0 # H1 +7638 1444 3 0.4238 1.389737590518888e+01 1.077462882790141e+01 5.888384458331626e+01 0 0 0 # H2 +7639 1445 1 -0.8476 7.582171051168192e+00 3.385545098701697e+01 3.542274758195295e+01 0 0 0 # O +7640 1445 2 0.4238 7.072766362378935e+00 3.471595078008406e+01 3.541641480309533e+01 0 0 0 # H1 +7641 1445 3 0.4238 6.996136717842629e+00 3.312374904785402e+01 3.577084119757897e+01 0 0 0 # H2 +7642 1446 1 -0.8476 1.210067573299287e+01 3.323306102470310e+01 3.153384765531723e+01 0 0 0 # O +7643 1446 2 0.4238 1.301702706574125e+01 3.346800341413480e+01 3.120966323843490e+01 0 0 0 # H1 +7644 1446 3 0.4238 1.144514584832578e+01 3.333957846507175e+01 3.078623289324887e+01 0 0 0 # H2 +7645 1447 1 -0.8476 2.181267055756712e+01 3.490732770715360e-02 3.904522970190145e+01 0 0 0 # O +7646 1447 2 0.4238 2.237977893270906e+01 6.629370757401635e-01 3.957810863167545e+01 0 0 0 # H1 +7647 1447 3 0.4238 2.085278765107908e+01 1.566494216992969e-01 3.929781017712821e+01 0 0 0 # H2 +7648 1448 1 -0.8476 1.436939492088261e+01 6.405642788075246e+00 4.708944036420278e+01 0 0 0 # O +7649 1448 2 0.4238 1.369726484192299e+01 7.103494804042005e+00 4.733690135661057e+01 0 0 0 # H1 +7650 1448 3 0.4238 1.392033249666020e+01 5.680749019310407e+00 4.656707537636031e+01 0 0 0 # H2 +7651 1449 1 -0.8476 2.957399522711463e+00 1.850265918417892e+01 5.750208581426076e+01 0 0 0 # O +7652 1449 2 0.4238 2.729794761787320e+00 1.814984581382538e+01 5.840967163261769e+01 0 0 0 # H1 +7653 1449 3 0.4238 3.873739355185627e+00 1.890264525731358e+01 5.752013211604270e+01 0 0 0 # H2 +7654 1450 1 -0.8476 3.801717801067737e+00 6.232116055854568e+00 7.041282890457620e+01 0 0 0 # O +7655 1450 2 0.4238 3.879037061215164e+00 6.089669486550508e+00 6.942605444110416e+01 0 0 0 # H1 +7656 1450 3 0.4238 4.571394945501617e+00 6.785605726052938e+00 7.073101031693484e+01 0 0 0 # H2 +7657 1451 1 -0.8476 2.415824938626765e+01 2.324275063908821e+00 2.820684934487887e+01 0 0 0 # O +7658 1451 2 0.4238 2.470854806417735e+01 1.531601522884037e+00 2.794448844034037e+01 0 0 0 # H1 +7659 1451 3 0.4238 2.443242213563977e+01 3.115848636899129e+00 2.766074147603261e+01 0 0 0 # H2 +7660 1452 1 -0.8476 3.551535702823499e+00 4.820651186556596e+00 6.783812957669414e+01 0 0 0 # O +7661 1452 2 0.4238 3.452383538660547e+00 3.876467594093640e+00 6.752399677932611e+01 0 0 0 # H1 +7662 1452 3 0.4238 3.010650421481680e+00 5.425062697821494e+00 6.725321671298568e+01 0 0 0 # H2 +7663 1453 1 -0.8476 2.029927728765275e+01 1.806571776547060e+01 6.986797243813963e+01 0 0 0 # O +7664 1453 2 0.4238 2.104647321684983e+01 1.754923742275600e+01 7.028623013868926e+01 0 0 0 # H1 +7665 1453 3 0.4238 2.018872734799094e+01 1.778019569446487e+01 6.891600129370954e+01 0 0 0 # H2 +7666 1454 1 -0.8476 5.144944359035001e+00 3.565388901508619e+01 2.719862344564044e+01 0 0 0 # O +7667 1454 2 0.4238 4.352534041458153e+00 3.508743393753266e+01 2.742491471924361e+01 0 0 0 # H1 +7668 1454 3 0.4238 5.902194854470724e+00 3.542775602345955e+01 2.781134586301095e+01 0 0 0 # H2 +7669 1455 1 -0.8476 1.970677866861759e+01 1.255486232217688e+01 6.231727443310251e+01 0 0 0 # O +7670 1455 2 0.4238 1.916941607887731e+01 1.278958146760331e+01 6.150724876905866e+01 0 0 0 # H1 +7671 1455 3 0.4238 1.915795296857394e+01 1.271186932747149e+01 6.313833006893558e+01 0 0 0 # H2 +7672 1456 1 -0.8476 3.368791459411960e+01 1.270710759051068e+01 5.639106441015801e+01 0 0 0 # O +7673 1456 2 0.4238 3.359309124037745e+01 1.246954450280895e+01 5.542433511408609e+01 0 0 0 # H1 +7674 1456 3 0.4238 3.331501592958015e+01 1.196930412830235e+01 5.695372403639075e+01 0 0 0 # H2 +7675 1457 1 -0.8476 1.077957737310681e+01 6.024021827516126e+00 6.181399153460253e+01 0 0 0 # O +7676 1457 2 0.4238 1.164030361539483e+01 5.535676517108171e+00 6.167024732372861e+01 0 0 0 # H1 +7677 1457 3 0.4238 1.003882846827774e+01 5.364045115987826e+00 6.193935102445665e+01 0 0 0 # H2 +7678 1458 1 -0.8476 1.719935312350516e+01 3.456169290735297e+01 4.866000513909208e+01 0 0 0 # O +7679 1458 2 0.4238 1.776566665848406e+01 3.537211882655735e+01 4.880997857176936e+01 0 0 0 # H1 +7680 1458 3 0.4238 1.660950224925732e+01 3.441563167625092e+01 4.945419357979524e+01 0 0 0 # H2 +7681 1459 1 -0.8476 2.608275148806990e+00 2.672452445338664e+01 5.261090113794406e+01 0 0 0 # O +7682 1459 2 0.4238 2.870594336990993e+00 2.768522105124692e+01 5.252010511969419e+01 0 0 0 # H1 +7683 1459 3 0.4238 2.904154626642674e+00 2.622012692237629e+01 5.179970961239488e+01 0 0 0 # H2 +7684 1460 1 -0.8476 2.168574506745532e+01 1.954277163147841e+01 3.729100837247557e+01 0 0 0 # O +7685 1460 2 0.4238 2.112969429494025e+01 1.872090255353607e+01 3.716718607447144e+01 0 0 0 # H1 +7686 1460 3 0.4238 2.188948814957858e+01 1.994494942311300e+01 3.639840824833275e+01 0 0 0 # H2 +7687 1461 1 -0.8476 1.948150099393210e+01 1.294489026405824e+01 4.880036754561674e+01 0 0 0 # O +7688 1461 2 0.4238 2.020705219245325e+01 1.247945950496301e+01 4.930726288186867e+01 0 0 0 # H1 +7689 1461 3 0.4238 1.905875721333625e+01 1.230409017433110e+01 4.815954295730597e+01 0 0 0 # H2 +7690 1462 1 -0.8476 8.288745721835188e+00 3.014918253057012e+01 4.234092450902948e+01 0 0 0 # O +7691 1462 2 0.4238 9.239045224438811e+00 3.041170639690764e+01 4.217357668214912e+01 0 0 0 # H1 +7692 1462 3 0.4238 8.023460172619545e+00 2.943029108613381e+01 4.169842012268473e+01 0 0 0 # H2 +7693 1463 1 -0.8476 1.582016412259598e+01 1.882486882065611e-01 6.777127924184167e+01 0 1 0 # O +7694 1463 2 0.4238 1.607695432578558e+01 1.151291346519640e+00 6.785252489186315e+01 0 1 0 # H1 +7695 1463 3 0.4238 1.596542943686681e+01 3.651280278366202e+01 6.683021691192054e+01 0 0 0 # H2 +7696 1464 1 -0.8476 3.532338677141539e+01 3.593564899879303e+01 3.077277342649778e+01 0 0 0 # O +7697 1464 2 0.4238 3.554776729036009e+01 3.547071096309319e+01 3.162920743507125e+01 0 0 0 # H1 +7698 1464 3 0.4238 3.507253059084827e+01 2.545141210983341e-01 3.096443123512936e+01 0 1 0 # H2 +7699 1465 1 -0.8476 1.196392659351192e+01 2.202489354843448e+01 4.469750106669896e+01 0 0 0 # O +7700 1465 2 0.4238 1.215296954432762e+01 2.224727857437505e+01 4.565395329800877e+01 0 0 0 # H1 +7701 1465 3 0.4238 1.261329942637226e+01 2.133319195416294e+01 4.438149943366802e+01 0 0 0 # H2 +7702 1466 1 -0.8476 1.168515118750491e+01 1.764931987505986e+01 6.147997448949715e+01 0 0 0 # O +7703 1466 2 0.4238 1.225203345613545e+01 1.700139102608161e+01 6.097122513080290e+01 0 0 0 # H1 +7704 1466 3 0.4238 1.075156947343241e+01 1.729671737965803e+01 6.154392659572499e+01 0 0 0 # H2 +7705 1467 1 -0.8476 1.867912936086518e+01 1.061491994415111e+01 4.713523705150612e+01 0 0 0 # O +7706 1467 2 0.4238 1.779016780408374e+01 1.032497127913725e+01 4.678073690511427e+01 0 0 0 # H1 +7707 1467 3 0.4238 1.871820143026682e+01 1.044150514092775e+01 4.811930712522206e+01 0 0 0 # H2 +7708 1468 1 -0.8476 3.289345260073219e+01 4.904840170348610e+00 4.815570368887005e+01 0 0 0 # O +7709 1468 2 0.4238 3.225247315381841e+01 4.271058592613461e+00 4.858866960577213e+01 0 0 0 # H1 +7710 1468 3 0.4238 3.341545740407071e+01 4.422323903386729e+00 4.745236716986366e+01 0 0 0 # H2 +7711 1469 1 -0.8476 2.917098699494567e+01 3.228602524556864e+01 4.077493964307342e+01 0 0 0 # O +7712 1469 2 0.4238 2.885386839718901e+01 3.177670599331008e+01 3.997492532502134e+01 0 0 0 # H1 +7713 1469 3 0.4238 3.013841526585094e+01 3.251326489599482e+01 4.066341433111835e+01 0 0 0 # H2 +7714 1470 1 -0.8476 7.840716537725076e+00 1.093833875038867e+01 4.414500315310404e+01 0 0 0 # O +7715 1470 2 0.4238 7.788903051035632e+00 1.193672188602090e+01 4.416823431059870e+01 0 0 0 # H1 +7716 1470 3 0.4238 7.637203720636827e+00 1.061543909203492e+01 4.322071339900736e+01 0 0 0 # H2 +7717 1471 1 -0.8476 1.928054473778275e+01 2.847745747859299e+01 5.775196065429684e+01 0 0 0 # O +7718 1471 2 0.4238 1.829917405830060e+01 2.839040046828495e+01 5.758071267540210e+01 0 0 0 # H1 +7719 1471 3 0.4238 1.946401632977938e+01 2.832693788523983e+01 5.872339013188711e+01 0 0 0 # H2 +7720 1472 1 -0.8476 1.196170883920830e+01 3.289065498535327e+00 6.620847961333139e+01 0 0 0 # O +7721 1472 2 0.4238 1.139295234378611e+01 2.663581440259132e+00 6.674259465403809e+01 0 0 0 # H1 +7722 1472 3 0.4238 1.273276518606676e+01 2.786699175668164e+00 6.581720819798268e+01 0 0 0 # H2 +7723 1473 1 -0.8476 2.037074186998201e+01 1.169687427255430e+01 2.470712158463149e+01 0 0 0 # O +7724 1473 2 0.4238 2.050740316507565e+01 1.268340653000750e+01 2.461728281799813e+01 0 0 0 # H1 +7725 1473 3 0.4238 2.125839506205533e+01 1.124330708869513e+01 2.478675717072567e+01 0 0 0 # H2 +7726 1474 1 -0.8476 1.200892832413809e+01 8.839288953548174e+00 3.637548978874824e+01 0 0 0 # O +7727 1474 2 0.4238 1.218601051122615e+01 9.597058771917386e+00 3.700351845467442e+01 0 0 0 # H1 +7728 1474 3 0.4238 1.287747027030875e+01 8.441699438527246e+00 3.607960016892212e+01 0 0 0 # H2 +7729 1475 1 -0.8476 1.513929839914952e+01 1.677127967134140e+01 5.353587331408158e+01 0 0 0 # O +7730 1475 2 0.4238 1.530990587975266e+01 1.746600985597903e+01 5.283713426057381e+01 0 0 0 # H1 +7731 1475 3 0.4238 1.598979602528826e+01 1.657238358961587e+01 5.402278946867573e+01 0 0 0 # H2 +7732 1476 1 -0.8476 3.313577960036294e+01 2.620772075185563e+01 3.010235962069168e+01 0 0 0 # O +7733 1476 2 0.4238 3.405561170526408e+01 2.582017158234763e+01 3.004146894123088e+01 0 0 0 # H1 +7734 1476 3 0.4238 3.290534296045116e+01 2.665648126649307e+01 2.923893267627815e+01 0 0 0 # H2 +7735 1477 1 -0.8476 3.283090931447713e+01 3.634227322692141e+01 2.496646084320177e+01 0 0 0 # O +7736 1477 2 0.4238 3.344997295760192e+01 3.254940613640775e-01 2.447582628054045e+01 0 1 0 # H1 +7737 1477 3 0.4238 3.286324527646171e+01 3.654855552196052e+01 2.594441545642163e+01 0 0 0 # H2 +7738 1478 1 -0.8476 9.636689235436053e+00 1.074783844336639e+01 3.611178989766327e+01 0 0 0 # O +7739 1478 2 0.4238 9.149697107695888e+00 1.057008184224391e+01 3.696691239321110e+01 0 0 0 # H1 +7740 1478 3 0.4238 8.998742218933337e+00 1.111544450540365e+01 3.543511966127255e+01 0 0 0 # H2 +7741 1479 1 -0.8476 1.936061649163607e+01 2.854770626609810e+01 4.932845028237115e+01 0 0 0 # O +7742 1479 2 0.4238 1.890166184861613e+01 2.941328592535497e+01 4.952876433482326e+01 0 0 0 # H1 +7743 1479 3 0.4238 1.868888417613428e+01 2.780691943035119e+01 4.932650427388133e+01 0 0 0 # H2 +7744 1480 1 -0.8476 1.913783814190251e+01 3.590932103059144e+01 4.512073922158582e+01 0 0 0 # O +7745 1480 2 0.4238 1.984634031866662e+01 3.535558110483627e+01 4.468325783605111e+01 0 0 0 # H1 +7746 1480 3 0.4238 1.823836267384193e+01 3.561688875912839e+01 4.479605406817858e+01 0 0 0 # H2 +7747 1481 1 -0.8476 3.159933587126493e+01 2.943271360597413e+01 2.913886571498456e+01 0 0 0 # O +7748 1481 2 0.4238 3.249626346305063e+01 2.979167187448336e+01 2.888067379488272e+01 0 0 0 # H1 +7749 1481 3 0.4238 3.161110800455463e+01 2.916841369053257e+01 3.010323088429116e+01 0 0 0 # H2 +7750 1482 1 -0.8476 2.381455194465981e+01 1.075266589893460e+01 2.731623038743915e+01 0 0 0 # O +7751 1482 2 0.4238 2.424671987303080e+01 9.877000714403847e+00 2.753171726073877e+01 0 0 0 # H1 +7752 1482 3 0.4238 2.318920913771497e+01 1.100627658665543e+01 2.805421495018049e+01 0 0 0 # H2 +7753 1483 1 -0.8476 2.333917975568068e+01 3.302785762435692e+01 3.632012462540889e+01 0 0 0 # O +7754 1483 2 0.4238 2.426525032463718e+01 3.305805439276310e+01 3.669625581373091e+01 0 0 0 # H1 +7755 1483 3 0.4238 2.299914270098762e+01 3.396008442059842e+01 3.619634572116466e+01 0 0 0 # H2 +7756 1484 1 -0.8476 3.440974907146723e+01 1.805436041387555e+01 2.514477773870567e+01 0 0 0 # O +7757 1484 2 0.4238 3.376976943485381e+01 1.728603286964685e+01 2.513518228978994e+01 0 0 0 # H1 +7758 1484 3 0.4238 3.454604152207360e+01 1.836288461383621e+01 2.608617585131889e+01 0 0 0 # H2 +7759 1485 1 -0.8476 3.176099607184715e+01 1.031060599906290e+01 3.520651147214195e+01 0 0 0 # O +7760 1485 2 0.4238 3.123113738669288e+01 1.006734690707568e+01 3.601895711510784e+01 0 0 0 # H1 +7761 1485 3 0.4238 3.113888448049494e+01 1.049270846220636e+01 3.444505957367886e+01 0 0 0 # H2 +7762 1486 1 -0.8476 3.456114448111262e+01 7.231207539304093e+00 5.287771243178128e+01 0 0 0 # O +7763 1486 2 0.4238 3.368668840318138e+01 6.888896071595381e+00 5.322143125921350e+01 0 0 0 # H1 +7764 1486 3 0.4238 3.489547949569770e+01 6.625671584053080e+00 5.215553550903856e+01 0 0 0 # H2 +7765 1487 1 -0.8476 1.678239444343516e+01 1.784881920993539e+01 4.943958131742498e+01 0 0 0 # O +7766 1487 2 0.4238 1.763371586977937e+01 1.788128903211176e+01 4.996321357769434e+01 0 0 0 # H1 +7767 1487 3 0.4238 1.653747941838072e+01 1.689599388450484e+01 4.926032247577535e+01 0 0 0 # H2 +7768 1488 1 -0.8476 3.749902942840668e-02 1.351251209382687e+01 4.286093712595986e+01 1 0 0 # O +7769 1488 2 0.4238 3.646243037223424e+01 1.278899581249226e+01 4.352007832933607e+01 0 0 0 # H1 +7770 1488 3 0.4238 3.582464493189644e+01 1.379450146606865e+01 4.240258788233047e+01 0 0 0 # H2 +7771 1489 1 -0.8476 3.232705823862346e+01 1.111087584763111e+00 2.745222944375548e+01 0 0 0 # O +7772 1489 2 0.4238 3.159053887039016e+01 4.493860197447020e-01 2.759252720514225e+01 0 0 0 # H1 +7773 1489 3 0.4238 3.204290840692359e+01 1.786871399131305e+00 2.677210569837067e+01 0 0 0 # H2 +7774 1490 1 -0.8476 2.161033129014519e+01 1.352831244695779e+01 3.748064892666718e+01 0 0 0 # O +7775 1490 2 0.4238 2.179206666914778e+01 1.300853103130500e+01 3.831539005260447e+01 0 0 0 # H1 +7776 1490 3 0.4238 2.105791132146819e+01 1.297508404013734e+01 3.685713972749392e+01 0 0 0 # H2 +7777 1491 1 -0.8476 3.589712774682174e+01 1.433809551396863e+01 5.019672223989007e+01 0 0 0 # O +7778 1491 2 0.4238 3.578315063292636e+01 1.361732903217306e+01 4.951298390962269e+01 0 0 0 # H1 +7779 1491 3 0.4238 3.527868828366453e+01 1.509583804571783e+01 4.998851058760602e+01 0 0 0 # H2 +7780 1492 1 -0.8476 2.158235642300529e+01 3.131916191072004e+01 3.736244253127927e+01 0 0 0 # O +7781 1492 2 0.4238 2.211169710269316e+01 3.208135124991523e+01 3.698980451961317e+01 0 0 0 # H1 +7782 1492 3 0.4238 2.060625670260153e+01 3.150351597353803e+01 3.724739407991363e+01 0 0 0 # H2 +7783 1493 1 -0.8476 1.948226770407489e+01 6.177987783603067e+00 2.832899154722156e+01 0 0 0 # O +7784 1493 2 0.4238 1.909666217485456e+01 6.022883110728394e+00 2.923852112408071e+01 0 0 0 # H1 +7785 1493 3 0.4238 1.984761315930637e+01 5.318753005715441e+00 2.797089738689379e+01 0 0 0 # H2 +7786 1494 1 -0.8476 2.336202862216732e+01 3.266340076580257e+01 6.213947054494973e+01 0 0 0 # O +7787 1494 2 0.4238 2.271540058271734e+01 3.205458090569462e+01 6.259903966861405e+01 0 0 0 # H1 +7788 1494 3 0.4238 2.289262006343063e+01 3.315653989066963e+01 6.140703445154565e+01 0 0 0 # H2 +7789 1495 1 -0.8476 5.389601063637741e+00 1.725165444161410e+01 3.991388551121315e+01 0 0 0 # O +7790 1495 2 0.4238 4.704032726754218e+00 1.652396683744609e+01 3.989243726569657e+01 0 0 0 # H1 +7791 1495 3 0.4238 5.032415410868488e+00 1.803102648771820e+01 4.042865812478857e+01 0 0 0 # H2 +7792 1496 1 -0.8476 2.158808026669021e+01 2.081890771783699e+01 5.406491528889351e+01 0 0 0 # O +7793 1496 2 0.4238 2.170498682928714e+01 2.148152932022214e+01 5.480468463819066e+01 0 0 0 # H1 +7794 1496 3 0.4238 2.067749155011951e+01 2.092308163189708e+01 5.366495378525987e+01 0 0 0 # H2 +7795 1497 1 -0.8476 1.936328139147036e+01 2.007479291485608e+01 3.482083528393930e+01 0 0 0 # O +7796 1497 2 0.4238 2.010386864105368e+01 2.024503989287813e+01 3.417080480382339e+01 0 0 0 # H1 +7797 1497 3 0.4238 1.938337232866341e+01 1.911636825105713e+01 3.510546091650048e+01 0 0 0 # H2 +7798 1498 1 -0.8476 1.515289061018463e+01 8.357586333845733e+00 4.325109177968844e+01 0 0 0 # O +7799 1498 2 0.4238 1.501280020115749e+01 8.331906408174341e+00 4.226128956044766e+01 0 0 0 # H1 +7800 1498 3 0.4238 1.546382912913138e+01 9.269126588173402e+00 4.352017320350726e+01 0 0 0 # H2 +7801 1499 1 -0.8476 4.246129741456127e+00 8.364282890324436e+00 6.283811621655259e+01 0 0 0 # O +7802 1499 2 0.4238 3.465792086355455e+00 7.767346557972470e+00 6.302448514942351e+01 0 0 0 # H1 +7803 1499 3 0.4238 4.211593810446924e+00 9.157569441873459e+00 6.344597881230581e+01 0 0 0 # H2 +7804 1500 1 -0.8476 1.203686333925078e+01 8.914194188769146e+00 4.003098638509454e+01 0 0 0 # O +7805 1500 2 0.4238 1.153399366353176e+01 8.815600308585749e+00 4.088970319093613e+01 0 0 0 # H1 +7806 1500 3 0.4238 1.157028401779522e+01 8.400915952662531e+00 3.931067922608641e+01 0 0 0 # H2 +7807 1501 1 -0.8476 2.848065579167803e+01 1.376747698102967e+01 4.885217619470602e+01 0 0 0 # O +7808 1501 2 0.4238 2.782814632755062e+01 1.447389385195872e+01 4.912640203578758e+01 0 0 0 # H1 +7809 1501 3 0.4238 2.888198903337306e+01 1.334990297783071e+01 4.966737971803659e+01 0 0 0 # H2 +7810 1502 1 -0.8476 1.616856175976146e+01 2.864484253314205e+01 2.482335178043948e+01 0 0 0 # O +7811 1502 2 0.4238 1.577625870168866e+01 2.956447406853839e+01 2.480413298388920e+01 0 0 0 # H1 +7812 1502 3 0.4238 1.546503324244592e+01 2.797720380439215e+01 2.457983717807459e+01 0 0 0 # H2 +7813 1503 1 -0.8476 3.462118044475613e+01 3.269529386774120e+01 7.004011710579790e+01 0 0 0 # O +7814 1503 2 0.4238 3.413679275843317e+01 3.344035508676306e+01 6.958159167074871e+01 0 0 0 # H1 +7815 1503 3 0.4238 3.554215653557885e+01 3.299780130019342e+01 7.028564819284722e+01 0 0 0 # H2 +7816 1504 1 -0.8476 3.584866005665859e+00 2.479104913585579e+01 2.772465075192413e+01 0 0 0 # O +7817 1504 2 0.4238 4.522308515222411e+00 2.487956696693004e+01 2.806133956664731e+01 0 0 0 # H1 +7818 1504 3 0.4238 3.136174205540721e+00 2.568439670000013e+01 2.774912559719791e+01 0 0 0 # H2 +7819 1505 1 -0.8476 2.789454569519389e+00 1.116459226351583e+01 5.873761050634507e+01 0 0 0 # O +7820 1505 2 0.4238 2.595364418386465e+00 1.134964151058830e+01 5.777424193307444e+01 0 0 0 # H1 +7821 1505 3 0.4238 3.099016520578634e+00 1.021920485761567e+01 5.883962652091270e+01 0 0 0 # H2 +7822 1506 1 -0.8476 1.113431882584942e+01 2.018323897515376e+01 6.326176124690070e+01 0 0 0 # O +7823 1506 2 0.4238 1.130056443199067e+01 1.962112546510882e+01 6.407193654742937e+01 0 0 0 # H1 +7824 1506 3 0.4238 1.015136180582882e+01 2.022881538916090e+01 6.308368401560464e+01 0 0 0 # H2 +7825 1507 1 -0.8476 1.420280805763092e+00 3.472246541646562e+01 6.184071683992782e+01 0 0 0 # O +7826 1507 2 0.4238 2.313952847738163e+00 3.447837196987663e+01 6.221722952968268e+01 0 0 0 # H1 +7827 1507 3 0.4238 6.993765088644552e-01 3.433818463381370e+01 6.241744763297449e+01 0 0 0 # H2 +7828 1508 1 -0.8476 6.936534471755438e+00 2.435169129013608e+01 5.009713131279468e+01 0 0 0 # O +7829 1508 2 0.4238 7.271868042919625e+00 2.489080588382163e+01 5.086972439418332e+01 0 0 0 # H1 +7830 1508 3 0.4238 7.192814902830922e+00 2.480071462554881e+01 4.924115724707065e+01 0 0 0 # H2 +7831 1509 1 -0.8476 2.250578786531046e+01 7.845099622162238e+00 6.987127884926230e+01 0 0 0 # O +7832 1509 2 0.4238 2.330386810966973e+01 7.242892995608138e+00 6.989148373557728e+01 0 0 0 # H1 +7833 1509 3 0.4238 2.278131223985627e+01 8.772235003557135e+00 7.012524624175127e+01 0 0 0 # H2 +7834 1510 1 -0.8476 3.272475328951676e+01 3.066964930343000e+01 7.006885262741139e+01 0 0 0 # O +7835 1510 2 0.4238 3.341471524397764e+01 3.136980154428156e+01 7.025251690638800e+01 0 0 0 # H1 +7836 1510 3 0.4238 3.317723427224234e+01 2.980707681325606e+01 6.984252789490758e+01 0 0 0 # H2 +7837 1511 1 -0.8476 2.219357778318641e+01 2.206862638604925e+01 5.957302919190945e+01 0 0 0 # O +7838 1511 2 0.4238 2.220061542550914e+01 2.148434417499308e+01 6.038454505703674e+01 0 0 0 # H1 +7839 1511 3 0.4238 2.153650592714225e+01 2.281121910962121e+01 5.970266657192063e+01 0 0 0 # H2 +7840 1512 1 -0.8476 3.644463994467262e+01 3.480130182208723e+01 5.623299031456682e+01 0 0 0 # O +7841 1512 2 0.4238 3.616279514732641e+01 3.520464867660657e+01 5.710354643564484e+01 0 0 0 # H1 +7842 1512 3 0.4238 3.631005929556493e+01 3.546635230645594e+01 5.549842307123408e+01 0 0 0 # H2 +7843 1513 1 -0.8476 9.879436228258973e+00 1.233529154984436e+01 3.277720512790239e+01 0 0 0 # O +7844 1513 2 0.4238 9.573050854639867e+00 1.278424994570057e+01 3.193782584365412e+01 0 0 0 # H1 +7845 1513 3 0.4238 1.058734987965813e+01 1.166421692841694e+01 3.255695451725217e+01 0 0 0 # H2 +7846 1514 1 -0.8476 3.478082931625829e+01 2.655061745667764e+01 2.512291168602020e+01 0 0 0 # O +7847 1514 2 0.4238 3.548109445030394e+01 2.586251919549828e+01 2.493279923430611e+01 0 0 0 # H1 +7848 1514 3 0.4238 3.521771615526146e+01 2.739098707903876e+01 2.544369510345715e+01 0 0 0 # H2 +7849 1515 1 -0.8476 1.019751360256319e+01 3.226529343858282e+01 6.943602313028984e+01 0 0 0 # O +7850 1515 2 0.4238 9.274170295540236e+00 3.192171118731714e+01 6.960743374620967e+01 0 0 0 # H1 +7851 1515 3 0.4238 1.031927171602049e+01 3.314113836623303e+01 6.990299619758190e+01 0 0 0 # H2 +7852 1516 1 -0.8476 1.964287913182846e+01 2.715049566990650e+01 3.894075160014830e+01 0 0 0 # O +7853 1516 2 0.4238 1.923979135311528e+01 2.784333780561764e+01 3.953865060661943e+01 0 0 0 # H1 +7854 1516 3 0.4238 1.941813134405240e+01 2.623973486884666e+01 3.928715656048356e+01 0 0 0 # H2 +7855 1517 1 -0.8476 3.008895678770791e+01 5.274544313925474e-01 5.888136009235140e+01 0 1 0 # O +7856 1517 2 0.4238 3.049686200272143e+01 1.161910382734592e+00 5.822479921528833e+01 0 1 0 # H1 +7857 1517 3 0.4238 3.053991091709435e+01 3.626780257290969e+01 5.880948752005958e+01 0 0 0 # H2 +7858 1518 1 -0.8476 3.191320492205359e+01 3.465064663457697e+01 2.746872362723571e+01 0 0 0 # O +7859 1518 2 0.4238 3.137595849995103e+01 3.488906273097178e+01 2.827774598900549e+01 0 0 0 # H1 +7860 1518 3 0.4238 3.130077717231669e+01 3.451576697709145e+01 2.668979303841567e+01 0 0 0 # H2 +7861 1519 1 -0.8476 6.956396106011852e+00 2.174909228155907e+01 4.997421208974629e+01 0 0 0 # O +7862 1519 2 0.4238 6.990726836153933e+00 2.272790337324721e+01 5.017606219793376e+01 0 0 0 # H1 +7863 1519 3 0.4238 7.220570563182036e+00 2.159566651448117e+01 4.902202218856355e+01 0 0 0 # H2 +7864 1520 1 -0.8476 1.865324992286948e+01 1.835708173138641e+00 2.498444487405557e+01 0 0 0 # O +7865 1520 2 0.4238 1.939405934989144e+01 1.213671531302069e+00 2.473093939395974e+01 0 0 0 # H1 +7866 1520 3 0.4238 1.893775542332808e+01 2.392245147504709e+00 2.576503210944691e+01 0 0 0 # H2 +7867 1521 1 -0.8476 4.467188711439476e-02 1.609018439310096e+01 2.506940259030044e+01 1 0 0 # O +7868 1521 2 0.4238 3.660985827552425e+01 1.549752261727215e+01 2.426656677856765e+01 0 0 0 # H1 +7869 1521 3 0.4238 3.595520035812112e+01 1.678363117806574e+01 2.503072943629476e+01 0 0 0 # H2 +7870 1522 1 -0.8476 1.121545530572350e+01 3.444979332794654e+01 6.408788614057958e+01 0 0 0 # O +7871 1522 2 0.4238 1.131655169727440e+01 3.349334746639968e+01 6.381405413661356e+01 0 0 0 # H1 +7872 1522 3 0.4238 1.207801756421185e+01 3.477960295550952e+01 6.447155942931045e+01 0 0 0 # H2 +7873 1523 1 -0.8476 1.196453562321000e+01 3.083372059738037e+01 4.949458268403889e+01 0 0 0 # O +7874 1523 2 0.4238 1.173388824273450e+01 2.992003786355654e+01 4.982921511565319e+01 0 0 0 # H1 +7875 1523 3 0.4238 1.246729799079606e+01 3.075628042038294e+01 4.863363771789491e+01 0 0 0 # H2 +7876 1524 1 -0.8476 8.539708473114301e+00 1.994612576279666e+00 7.020697497240171e+01 0 0 0 # O +7877 1524 2 0.4238 9.241634455078438e+00 1.282614956060062e+00 7.022574834707395e+01 0 0 0 # H1 +7878 1524 3 0.4238 7.636642919650800e+00 1.574844634800508e+00 7.029786289406771e+01 0 0 0 # H2 +7879 1525 1 -0.8476 1.420146951618098e+01 1.059163396414397e+01 4.673910066507933e+01 0 0 0 # O +7880 1525 2 0.4238 1.370714917136467e+01 1.138989544438255e+01 4.639497971503602e+01 0 0 0 # H1 +7881 1525 3 0.4238 1.355420315832236e+01 9.952043767488645e+00 4.715378592137438e+01 0 0 0 # H2 +7882 1526 1 -0.8476 2.636378620827749e+01 2.006446196894136e+01 6.967046845030140e+01 0 0 0 # O +7883 1526 2 0.4238 2.567740940697762e+01 2.032815396596214e+01 6.899271728273567e+01 0 0 0 # H1 +7884 1526 3 0.4238 2.663763022485804e+01 2.086874931046454e+01 7.019784360011536e+01 0 0 0 # H2 +7885 1527 1 -0.8476 1.723107772316383e-01 2.524308519219172e+01 4.246377404114145e+01 1 0 0 # O +7886 1527 2 0.4238 3.656886653312282e+01 2.451771225617482e+01 4.311133437529237e+01 0 0 0 # H1 +7887 1527 3 0.4238 1.136920110198669e+00 2.516682659575989e+01 4.221137223719606e+01 1 0 0 # H2 +7888 1528 1 -0.8476 1.311912584433878e+01 2.975986647826851e+01 3.062291407036319e+01 0 0 0 # O +7889 1528 2 0.4238 1.233844218297142e+01 3.015339912548083e+01 3.110836047452010e+01 0 0 0 # H1 +7890 1528 3 0.4238 1.396849727720522e+01 3.008571340361641e+01 3.103810689679747e+01 0 0 0 # H2 +7891 1529 1 -0.8476 2.623876360185544e+01 3.426554253968030e+01 2.911914125304218e+01 0 0 0 # O +7892 1529 2 0.4238 2.631332280037575e+01 3.350111634182789e+01 2.975952140124197e+01 0 0 0 # H1 +7893 1529 3 0.4238 2.622530052498205e+01 3.512638703077689e+01 2.962782457854871e+01 0 0 0 # H2 +7894 1530 1 -0.8476 1.912940067168783e+01 3.909241588350337e+00 5.750433554668453e+01 0 0 0 # O +7895 1530 2 0.4238 1.949060400306857e+01 4.147910235496253e+00 5.840575811604585e+01 0 0 0 # H1 +7896 1530 3 0.4238 1.813551710972294e+01 3.812943903360738e+00 5.755833032900537e+01 0 0 0 # H2 +7897 1531 1 -0.8476 4.215194744432483e-01 1.977334476467676e+01 5.095187264298984e+01 1 0 0 # O +7898 1531 2 0.4238 6.185622432061252e-01 1.959102860582482e+01 4.998858235304816e+01 1 0 0 # H1 +7899 1531 3 0.4238 3.606735834406440e+01 1.990386459671144e+01 5.107186643568730e+01 0 0 0 # H2 +7900 1532 1 -0.8476 3.626954916705397e+01 2.000937577225361e+01 3.134829444726141e+01 0 0 0 # O +7901 1532 2 0.4238 3.569637642502814e+01 2.082357783336613e+01 3.125587575831032e+01 0 0 0 # H1 +7902 1532 3 0.4238 3.630634651779053e+01 1.973498710976068e+01 3.230920548296702e+01 0 0 0 # H2 +7903 1533 1 -0.8476 6.485800436634841e+00 3.526007304293810e+01 6.408294035476996e+01 0 0 0 # O +7904 1533 2 0.4238 6.481981895329104e+00 3.444190072097609e+01 6.350798584615804e+01 0 0 0 # H1 +7905 1533 3 0.4238 7.429529869584688e+00 3.551503177545267e+01 6.429356802698439e+01 0 0 0 # H2 +7906 1534 1 -0.8476 1.231989290869276e+01 3.652807678708668e+01 2.510245858295418e+01 0 0 0 # O +7907 1534 2 0.4238 1.280861902353011e+01 7.693861144770713e-01 2.505804779125402e+01 0 1 0 # H1 +7908 1534 3 0.4238 1.294388755608749e+01 3.578345329739064e+01 2.486547810006052e+01 0 0 0 # H2 +7909 1535 1 -0.8476 2.817382877942236e+01 1.609225483728748e+01 3.590797088057083e+01 0 0 0 # O +7910 1535 2 0.4238 2.782965069082887e+01 1.599406282862657e+01 3.684172299127873e+01 0 0 0 # H1 +7911 1535 3 0.4238 2.871097084017551e+01 1.693278493526130e+01 3.583739615836992e+01 0 0 0 # H2 +7912 1536 1 -0.8476 1.788466875141752e+00 2.460906961414001e+01 6.712147393574107e+01 0 0 0 # O +7913 1536 2 0.4238 2.366112634246478e+00 2.393947816160634e+01 6.758834200980849e+01 0 0 0 # H1 +7914 1536 3 0.4238 1.378957519469418e+00 2.418893589176680e+01 6.631166971508495e+01 0 0 0 # H2 +7915 1537 1 -0.8476 2.871314200915167e+01 9.576677716622601e+00 3.057237355595274e+01 0 0 0 # O +7916 1537 2 0.4238 2.891341385536922e+01 9.417247406880126e+00 2.960569554534979e+01 0 0 0 # H1 +7917 1537 3 0.4238 2.941523531556572e+01 9.139789583048705e+00 3.113467859447451e+01 0 0 0 # H2 +7918 1538 1 -0.8476 3.628682504117485e+01 1.435955549506036e+01 6.494444024479462e+01 0 0 0 # O +7919 1538 2 0.4238 3.534919270933695e+01 1.405480464462723e+01 6.511166982300647e+01 0 0 0 # H1 +7920 1538 3 0.4238 3.638690119591781e+01 1.461811947987736e+01 6.398364753612786e+01 0 0 0 # H2 +7921 1539 1 -0.8476 2.998695935532388e+01 1.123538251588184e+01 3.325338937215243e+01 0 0 0 # O +7922 1539 2 0.4238 2.961795231919976e+01 1.209954042751380e+01 3.359552697155986e+01 0 0 0 # H1 +7923 1539 3 0.4238 3.015784688617218e+01 1.131158118728809e+01 3.227105315954003e+01 0 0 0 # H2 +7924 1540 1 -0.8476 7.349011712624312e+00 2.716453019412572e+01 5.553248890509581e+01 0 0 0 # O +7925 1540 2 0.4238 7.405730726791822e+00 2.619063042101657e+01 5.575225103179139e+01 0 0 0 # H1 +7926 1540 3 0.4238 8.218219005067212e+00 2.760712580153891e+01 5.575289991831124e+01 0 0 0 # H2 +7927 1541 1 -0.8476 2.847119379395339e+01 3.220144568263554e+01 5.132984882197602e+01 0 0 0 # O +7928 1541 2 0.4238 2.814043524215926e+01 3.125818304654946e+01 5.130073524985365e+01 0 0 0 # H1 +7929 1541 3 0.4238 2.769400920387918e+01 3.282882517792201e+01 5.128114254884440e+01 0 0 0 # H2 +7930 1542 1 -0.8476 2.040570253303994e+01 5.397494794479800e+00 6.421949422196548e+01 0 0 0 # O +7931 1542 2 0.4238 2.133248777752885e+01 5.762874727405245e+00 6.413254685083915e+01 0 0 0 # H1 +7932 1542 3 0.4238 1.997418359687997e+01 5.365295342777874e+00 6.331796894039667e+01 0 0 0 # H2 +7933 1543 1 -0.8476 2.742922278943263e+01 6.006727986954064e+00 5.355485264679667e+01 0 0 0 # O +7934 1543 2 0.4238 2.791252648615315e+01 6.375113912140121e+00 5.434902049319039e+01 0 0 0 # H1 +7935 1543 3 0.4238 2.712499392305833e+01 6.759514535212657e+00 5.297111432458654e+01 0 0 0 # H2 +7936 1544 1 -0.8476 1.861534180023033e+01 2.944227426657094e+01 3.487513647199704e+01 0 0 0 # O +7937 1544 2 0.4238 1.825658477709774e+01 2.869226628425692e+01 3.431946160335874e+01 0 0 0 # H1 +7938 1544 3 0.4238 1.812029549393450e+01 3.028376933982156e+01 3.465878414552806e+01 0 0 0 # H2 +7939 1545 1 -0.8476 2.863770852406126e+01 3.358216070356462e+01 3.741263744469330e+01 0 0 0 # O +7940 1545 2 0.4238 2.829930421808415e+01 3.286028579901706e+01 3.801627009488200e+01 0 0 0 # H1 +7941 1545 3 0.4238 2.953899772028310e+01 3.332801034080131e+01 3.706181184013841e+01 0 0 0 # H2 +7942 1546 1 -0.8476 2.445419864061305e+01 3.158427217042575e+01 4.647139098990970e+01 0 0 0 # O +7943 1546 2 0.4238 2.353909050187048e+01 3.118110423053738e+01 4.646630039766593e+01 0 0 0 # H1 +7944 1546 3 0.4238 2.508249104584862e+01 3.099125153121949e+01 4.596783525360924e+01 0 0 0 # H2 +7945 1547 1 -0.8476 1.460046398469994e+01 3.297554858151410e+01 3.509827699722406e+01 0 0 0 # O +7946 1547 2 0.4238 1.374578490361115e+01 3.338606683308596e+01 3.478048514098396e+01 0 0 0 # H1 +7947 1547 3 0.4238 1.482113210583048e+01 3.218299263375663e+01 3.452981074656572e+01 0 0 0 # H2 +7948 1548 1 -0.8476 3.087882086756104e+01 8.387367186387211e+00 5.638375075714504e+01 0 0 0 # O +7949 1548 2 0.4238 3.123028029125202e+01 8.631437042264569e+00 5.728757558193077e+01 0 0 0 # H1 +7950 1548 3 0.4238 3.096774507189906e+01 9.170907750572912e+00 5.576881189594892e+01 0 0 0 # H2 +7951 1549 1 -0.8476 3.538563480361838e+01 3.040383837833871e+01 5.692940727623935e+01 0 0 0 # O +7952 1549 2 0.4238 3.448054163379314e+01 3.082864360041791e+01 5.694784896039943e+01 0 0 0 # H1 +7953 1549 3 0.4238 3.576102418213248e+01 3.037881630238289e+01 5.785593300484168e+01 0 0 0 # H2 +7954 1550 1 -0.8476 2.863926615555569e+01 2.470339208370072e+01 4.423487644472095e+01 0 0 0 # O +7955 1550 2 0.4238 2.827965449326008e+01 2.443816737479994e+01 4.512948726641562e+01 0 0 0 # H1 +7956 1550 3 0.4238 2.790894555892311e+01 2.511727842381218e+01 4.369144002952039e+01 0 0 0 # H2 +7957 1551 1 -0.8476 1.588753654275197e+00 2.705796547490091e+01 5.913208548521487e+01 0 0 0 # O +7958 1551 2 0.4238 9.193427497850539e-01 2.733880667098800e+01 5.844432791309318e+01 0 0 0 # H1 +7959 1551 3 0.4238 2.231361568546796e+00 2.780624188773176e+01 5.929679945149935e+01 0 0 0 # H2 +7960 1552 1 -0.8476 1.443474741088562e+01 7.512034886538888e+00 6.668634786465690e+01 0 0 0 # O +7961 1552 2 0.4238 1.492727067609966e+01 7.533359613169677e+00 6.581631378219619e+01 0 0 0 # H1 +7962 1552 3 0.4238 1.408329353064073e+01 6.589874513241895e+00 6.684788308698717e+01 0 0 0 # H2 +7963 1553 1 -0.8476 3.005377961321733e+01 2.401591212644779e+01 6.752728714435135e+01 0 0 0 # O +7964 1553 2 0.4238 2.953248426998596e+01 2.319760155539363e+01 6.776938667204169e+01 0 0 0 # H1 +7965 1553 3 0.4238 3.041682570704360e+01 2.391781267499410e+01 6.660069811115967e+01 0 0 0 # H2 +7966 1554 1 -0.8476 7.365004815028577e+00 3.116923658406168e+01 5.565924072314963e+01 0 0 0 # O +7967 1554 2 0.4238 8.035938216168423e+00 3.043232629236307e+01 5.574173190326365e+01 0 0 0 # H1 +7968 1554 3 0.4238 7.237602642596641e+00 3.139749258128886e+01 5.469401479778106e+01 0 0 0 # H2 +7969 1555 1 -0.8476 7.866480274192889e-01 1.590635712734004e+00 6.671811763227092e+01 0 0 0 # O +7970 1555 2 0.4238 6.227851079838829e-01 6.707552255866482e-01 6.707443496192717e+01 0 0 0 # H1 +7971 1555 3 0.4238 9.362271031301858e-01 1.543763713000894e+00 6.573048292297226e+01 0 0 0 # H2 +7972 1556 1 -0.8476 2.817977330358176e+01 1.616420319412960e+01 2.500030979377875e+01 0 0 0 # O +7973 1556 2 0.4238 2.773977375826278e+01 1.528861542916339e+01 2.480096166554288e+01 0 0 0 # H1 +7974 1556 3 0.4238 2.747979652958089e+01 1.685934854912824e+01 2.516401275401681e+01 0 0 0 # H2 +7975 1557 1 -0.8476 1.632734910137335e+01 1.690571483979129e+01 2.486844444161370e+01 0 0 0 # O +7976 1557 2 0.4238 1.659412686047581e+01 1.601442049072181e+01 2.523507399453903e+01 0 0 0 # H1 +7977 1557 3 0.4238 1.714567353413086e+01 1.741512743581363e+01 2.460229195688204e+01 0 0 0 # H2 +7978 1558 1 -0.8476 2.610815005939591e+01 9.719633505749750e+00 6.766265873783075e+01 0 0 0 # O +7979 1558 2 0.4238 2.598709918806972e+01 9.627418435139724e+00 6.865100902166913e+01 0 0 0 # H1 +7980 1558 3 0.4238 2.652202475607409e+01 8.885409628943112e+00 6.729828053647647e+01 0 0 0 # H2 +7981 1559 1 -0.8476 2.043668930785914e+01 9.317511970942207e-01 4.324060822711074e+01 0 0 0 # O +7982 1559 2 0.4238 2.017255299239397e+01 7.793210431045499e-01 4.419296855274002e+01 0 0 0 # H1 +7983 1559 3 0.4238 2.133277265120078e+01 5.205913198826537e-01 4.307334995374948e+01 0 0 0 # H2 +7984 1560 1 -0.8476 2.575247518374099e+00 3.302170496807033e+01 5.113069377750779e+01 0 0 0 # O +7985 1560 2 0.4238 3.367764698274034e+00 3.269895638749459e+01 5.061325481619231e+01 0 0 0 # H1 +7986 1560 3 0.4238 2.657800386322000e+00 3.272956586711994e+01 5.208349647045914e+01 0 0 0 # H2 +7987 1561 1 -0.8476 3.067849474375705e+01 2.989880101585122e+01 3.671049922409600e+01 0 0 0 # O +7988 1561 2 0.4238 3.060922578723970e+01 2.895356796618297e+01 3.702944986237872e+01 0 0 0 # H1 +7989 1561 3 0.4238 3.128986051143698e+01 3.041034796650367e+01 3.731427470208248e+01 0 0 0 # H2 +7990 1562 1 -0.8476 2.048734724677286e+01 2.843051555803054e+01 3.659437143272007e+01 0 0 0 # O +7991 1562 2 0.4238 2.001663356603614e+01 2.775726307209858e+01 3.716459326682517e+01 0 0 0 # H1 +7992 1562 3 0.4238 1.981394599551053e+01 2.895590464230880e+01 3.607428463100310e+01 0 0 0 # H2 +7993 1563 1 -0.8476 3.270604414708850e+01 3.493979751299268e+01 3.307732963725564e+01 0 0 0 # O +7994 1563 2 0.4238 3.240682230841847e+01 3.533421406388529e+01 3.394617663101459e+01 0 0 0 # H1 +7995 1563 3 0.4238 3.367014319029969e+01 3.515834815329764e+01 3.292652555475086e+01 0 0 0 # H2 +7996 1564 1 -0.8476 5.805018558570815e-01 3.176588543943292e+01 5.554915908076516e+01 1 0 0 # O +7997 1564 2 0.4238 3.637178680658265e+01 3.143121962637467e+01 5.597876455750818e+01 0 0 0 # H1 +7998 1564 3 0.4238 7.051675572635673e-01 3.273314510276766e+01 5.577020298520933e+01 1 0 0 # H2 +7999 1565 1 -0.8476 3.205257368828320e+00 1.272719555194158e+01 6.368548873960918e+01 0 0 0 # O +8000 1565 2 0.4238 3.224590208034187e+00 1.190367725056460e+01 6.425244292872648e+01 0 0 0 # H1 +8001 1565 3 0.4238 4.122731753945818e+00 1.312241672234494e+01 6.364038684480789e+01 0 0 0 # H2 +8002 1566 1 -0.8476 3.466901857158310e+01 1.665323104679033e+01 7.002319446600572e+01 0 0 0 # O +8003 1566 2 0.4238 3.510145148675280e+01 1.656860478826018e+01 6.912551224198592e+01 0 0 0 # H1 +8004 1566 3 0.4238 3.436992674026408e+01 1.575153521856642e+01 7.033541539926124e+01 0 0 0 # H2 +8005 1567 1 -0.8476 3.550366312262302e+00 9.681458513240191e+00 6.988319787948161e+01 0 0 0 # O +8006 1567 2 0.4238 3.600238548936695e+00 9.503593644558403e+00 6.890041099878128e+01 0 0 0 # H1 +8007 1567 3 0.4238 3.186666339316325e+00 1.060008005124757e+01 7.003763233774983e+01 0 0 0 # H2 +8008 1568 1 -0.8476 2.290793132531047e+01 3.474836773176352e+01 4.066546272430611e+01 0 0 0 # O +8009 1568 2 0.4238 2.373451252856803e+01 3.424811767228898e+01 4.040757395993166e+01 0 0 0 # H1 +8010 1568 3 0.4238 2.264272324137874e+01 3.536047815278874e+01 3.992049378148997e+01 0 0 0 # H2 +8011 1569 1 -0.8476 2.017661453274924e+01 2.231184323306647e+01 3.053546868281379e+01 0 0 0 # O +8012 1569 2 0.4238 1.931154344672312e+01 2.181029700573039e+01 3.052563938861881e+01 0 0 0 # H1 +8013 1569 3 0.4238 2.000335110939142e+01 2.327085023595096e+01 3.075969751386851e+01 0 0 0 # H2 +8014 1570 1 -0.8476 1.772486986911065e+01 2.632606838276297e+01 2.491780374041162e+01 0 0 0 # O +8015 1570 2 0.4238 1.695090495534574e+01 2.570958193419243e+01 2.477318014212109e+01 0 0 0 # H1 +8016 1570 3 0.4238 1.744411414827525e+01 2.726540916374277e+01 2.472080543229598e+01 0 0 0 # H2 +8017 1571 1 -0.8476 3.326055893514444e+01 1.326288289788277e+01 6.519368082357065e+01 0 0 0 # O +8018 1571 2 0.4238 3.289740877111382e+01 1.298068041508950e+01 6.430571857962177e+01 0 0 0 # H1 +8019 1571 3 0.4238 3.348478227607405e+01 1.245245279425234e+01 6.573490181933778e+01 0 0 0 # H2 +8020 1572 1 -0.8476 2.611461523715589e+01 3.625480718283810e+01 3.274052256853886e+01 0 0 0 # O +8021 1572 2 0.4238 2.533122540621973e+01 1.884291914741124e-01 3.300249903722703e+01 0 1 0 # H1 +8022 1572 3 0.4238 2.635177147652734e+01 3.643664143066599e+01 3.178622363361101e+01 0 0 0 # H2 +8023 1573 1 -0.8476 2.632364065579801e+01 2.409101620932670e+01 5.744706393576336e+01 0 0 0 # O +8024 1573 2 0.4238 2.728971089223642e+01 2.410018868545437e+01 5.770516734491429e+01 0 0 0 # H1 +8025 1573 3 0.4238 2.622016931835145e+01 2.447455943742473e+01 5.652935947445648e+01 0 0 0 # H2 +8026 1574 1 -0.8476 4.860766471434281e+00 3.458897388775939e+01 6.616190476267563e+01 0 0 0 # O +8027 1574 2 0.4238 5.139975084247928e+00 3.363211968533339e+01 6.624231498695866e+01 0 0 0 # H1 +8028 1574 3 0.4238 5.134696657635953e+00 3.494206322270706e+01 6.526731916464189e+01 0 0 0 # H2 +8029 1575 1 -0.8476 1.214660196116022e+01 4.314811727870708e+00 2.470239344126033e+01 0 0 0 # O +8030 1575 2 0.4238 1.137907623669927e+01 4.905207887689595e+00 2.445273413417855e+01 0 0 0 # H1 +8031 1575 3 0.4238 1.298958164704661e+01 4.852538996171010e+00 2.471748868338732e+01 0 0 0 # H2 +8032 1576 1 -0.8476 3.260214145490939e+01 1.632573732850022e+01 4.401159744210999e+01 0 0 0 # O +8033 1576 2 0.4238 3.351737801663955e+01 1.668684252116876e+01 4.419031030226353e+01 0 0 0 # H1 +8034 1576 3 0.4238 3.215811532735270e+01 1.609910551828240e+01 4.487847230599564e+01 0 0 0 # H2 +8035 1577 1 -0.8476 3.058141766765240e+01 1.623082461679468e+01 7.037382579057969e+01 0 0 0 # O +8036 1577 2 0.4238 3.003374593329298e+01 1.703717848649703e+01 7.059707971975476e+01 0 0 0 # H1 +8037 1577 3 0.4238 3.057954494208302e+01 1.609032479057631e+01 6.938375028923936e+01 0 0 0 # H2 +8038 1578 1 -0.8476 2.504871540355714e+01 1.946773686361942e+01 2.775440027830646e+01 0 0 0 # O +8039 1578 2 0.4238 2.474402693181794e+01 1.984294785215225e+01 2.687897189198280e+01 0 0 0 # H1 +8040 1578 3 0.4238 2.506482054267637e+01 1.846926603069132e+01 2.770158145857557e+01 0 0 0 # H2 +8041 1579 1 -0.8476 1.234372715884217e+01 1.274289991199446e+01 2.512558894363882e+01 0 0 0 # O +8042 1579 2 0.4238 1.312992544756250e+01 1.336019859345125e+01 2.515436054324535e+01 0 0 0 # H1 +8043 1579 3 0.4238 1.155405363646766e+01 1.322630379736549e+01 2.474779319949084e+01 0 0 0 # H2 +8044 1580 1 -0.8476 2.056720384186653e+01 2.487543115394683e+01 3.134327826125160e+01 0 0 0 # O +8045 1580 2 0.4238 2.059624714997706e+01 2.520044473040561e+01 3.228853795000587e+01 0 0 0 # H1 +8046 1580 3 0.4238 1.972186891358445e+01 2.518719231959802e+01 3.090944989634124e+01 0 0 0 # H2 +8047 1581 1 -0.8476 2.061981142833235e+01 3.643075422647302e+01 2.470913083772991e+01 0 0 0 # O +8048 1581 2 0.4238 2.120625727039328e+01 6.068146856867680e-01 2.478883209824608e+01 0 1 0 # H1 +8049 1581 3 0.4238 2.116903872639178e+01 3.560498147326543e+01 2.483735668526871e+01 0 0 0 # H2 +8050 1582 1 -0.8476 8.108105915563963e+00 1.752452888274589e+01 5.272461786040261e+01 0 0 0 # O +8051 1582 2 0.4238 7.672507981383760e+00 1.673236566385529e+01 5.229715429975684e+01 0 0 0 # H1 +8052 1582 3 0.4238 8.462915889596209e+00 1.813314751627470e+01 5.201490914568432e+01 0 0 0 # H2 +8053 1583 1 -0.8476 2.044219479464882e+01 3.234731741493152e+01 2.512514017617276e+01 0 0 0 # O +8054 1583 2 0.4238 1.970700648979393e+01 3.172390256241366e+01 2.485897235690919e+01 0 0 0 # H1 +8055 1583 3 0.4238 2.020532890184068e+01 3.279263652212031e+01 2.598860914962242e+01 0 0 0 # H2 +8056 1584 1 -0.8476 1.174949737575725e+01 1.878824146394827e+01 4.092512784591032e+01 0 0 0 # O +8057 1584 2 0.4238 1.153820557703260e+01 1.965715190370404e+01 4.137272547980486e+01 0 0 0 # H1 +8058 1584 3 0.4238 1.101686363336630e+01 1.855607309223050e+01 4.028533189184878e+01 0 0 0 # H2 +8059 1585 1 -0.8476 1.069321257482419e+01 3.525584311927545e+01 2.840616555925252e+01 0 0 0 # O +8060 1585 2 0.4238 1.032959513755686e+01 3.475110184557685e+01 2.918911627423523e+01 0 0 0 # H1 +8061 1585 3 0.4238 1.003692491978224e+01 3.595710051972841e+01 2.812774540220123e+01 0 0 0 # H2 +8062 1586 1 -0.8476 8.809427828131550e+00 1.960276928531092e+01 3.977391934945504e+01 0 0 0 # O +8063 1586 2 0.4238 8.701443433493347e+00 1.899271537452816e+01 4.055888228215807e+01 0 0 0 # H1 +8064 1586 3 0.4238 8.424992705608684e+00 2.049946819075238e+01 3.999331377854229e+01 0 0 0 # H2 +8065 1587 1 -0.8476 3.372293379374290e+01 3.268888319917458e+01 6.322969953446653e+01 0 0 0 # O +8066 1587 2 0.4238 3.317017273613889e+01 3.278245262010459e+01 6.405776547004808e+01 0 0 0 # H1 +8067 1587 3 0.4238 3.418724131890366e+01 3.180324477800027e+01 6.323720451171287e+01 0 0 0 # H2 +8068 1588 1 -0.8476 4.329806410494269e+00 1.186529343120160e+01 3.876476979787063e+01 0 0 0 # O +8069 1588 2 0.4238 4.995447067247316e+00 1.195289073600749e+01 3.950587872133423e+01 0 0 0 # H1 +8070 1588 3 0.4238 4.420986883681111e+00 1.096480128471899e+01 3.833957193485854e+01 0 0 0 # H2 +8071 1589 1 -0.8476 3.078556335734887e+01 1.211466723244542e+01 7.008620775429260e+01 0 0 0 # O +8072 1589 2 0.4238 3.146445007022206e+01 1.138887557479490e+01 7.019725966265283e+01 0 0 0 # H1 +8073 1589 3 0.4238 3.125126636701205e+01 1.299303302638140e+01 6.997856269048613e+01 0 0 0 # H2 +8074 1590 1 -0.8476 3.602463823267743e+01 2.694522958243838e+01 5.730577042385696e+01 0 0 0 # O +8075 1590 2 0.4238 3.515310568472269e+01 2.652780267206726e+01 5.756302326236453e+01 0 0 0 # H1 +8076 1590 3 0.4238 3.585430619208224e+01 2.782110574861530e+01 5.685430485065238e+01 0 0 0 # H2 +8077 1591 1 -0.8476 1.298337315957815e+01 3.445454494687539e+01 5.394949924876085e+01 0 0 0 # O +8078 1591 2 0.4238 1.250227632087376e+01 3.365660008758126e+01 5.358642479796293e+01 0 0 0 # H1 +8079 1591 3 0.4238 1.276154668814555e+01 3.525762860509374e+01 5.339646862092125e+01 0 0 0 # H2 +8080 1592 1 -0.8476 2.026871754444901e+01 4.640867159122746e+00 4.518019867748341e+01 0 0 0 # O +8081 1592 2 0.4238 2.034146430189173e+01 5.027000523011765e+00 4.426063243874687e+01 0 0 0 # H1 +8082 1592 3 0.4238 2.023445657389122e+01 5.381686566311866e+00 4.585102348835574e+01 0 0 0 # H2 +8083 1593 1 -0.8476 3.047913002629181e+00 1.675709507000115e+01 3.712329455449687e+01 0 0 0 # O +8084 1593 2 0.4238 2.466270939280696e+00 1.630539389992860e+01 3.644679490275027e+01 0 0 0 # H1 +8085 1593 3 0.4238 3.956471632217306e+00 1.690829357198211e+01 3.673386748353562e+01 0 0 0 # H2 +8086 1594 1 -0.8476 2.555176907044124e+01 1.474111443743347e+01 3.012737055485998e+01 0 0 0 # O +8087 1594 2 0.4238 2.619014623408895e+01 1.479046695495286e+01 2.935923506607922e+01 0 0 0 # H1 +8088 1594 3 0.4238 2.523255898424802e+01 1.566102555281537e+01 3.035510211195405e+01 0 0 0 # H2 +8089 1595 1 -0.8476 1.419361354042803e+01 2.703397724023097e+01 5.158638398162464e+01 0 0 0 # O +8090 1595 2 0.4238 1.509656074200787e+01 2.745692287787080e+01 5.166251911255812e+01 0 0 0 # H1 +8091 1595 3 0.4238 1.413221406060148e+01 2.653233214291573e+01 5.072349608977034e+01 0 0 0 # H2 +8092 1596 1 -0.8476 7.943030175306720e+00 2.041369962005905e+01 2.503005092953505e+01 0 0 0 # O +8093 1596 2 0.4238 7.531740332300547e+00 2.124527436621067e+01 2.465679856106250e+01 0 0 0 # H1 +8094 1596 3 0.4238 7.280940565619406e+00 1.966558408608008e+01 2.498585004992612e+01 0 0 0 # H2 +8095 1597 1 -0.8476 2.745107581050837e+01 3.720816016850104e+00 3.463843870925857e+01 0 0 0 # O +8096 1597 2 0.4238 2.653115554187120e+01 3.864779587288002e+00 3.427372732014772e+01 0 0 0 # H1 +8097 1597 3 0.4238 2.746505429515093e+01 3.956600807494068e+00 3.561013996920945e+01 0 0 0 # H2 +8098 1598 1 -0.8476 3.016526450906833e+00 7.710963328017328e+00 4.692595529152531e+01 0 0 0 # O +8099 1598 2 0.4238 2.868990153846548e+00 6.732370857863083e+00 4.678248738174211e+01 0 0 0 # H1 +8100 1598 3 0.4238 2.354268473868067e+00 8.053724144879361e+00 4.759223047030857e+01 0 0 0 # H2 +8101 1599 1 -0.8476 1.856913832248222e+01 2.345337576405222e+00 6.738843703726882e+01 0 0 0 # O +8102 1599 2 0.4238 1.891394752707697e+01 1.428871181484924e+00 6.718548587383181e+01 0 0 0 # H1 +8103 1599 3 0.4238 1.895711244020342e+01 2.663431470328543e+00 6.825347204879616e+01 0 0 0 # H2 +8104 1600 1 -0.8476 2.347085072728490e+01 2.628665128603822e+01 5.404883295384587e+01 0 0 0 # O +8105 1600 2 0.4238 2.279580445535648e+01 2.667226727599578e+01 5.467780504685253e+01 0 0 0 # H1 +8106 1600 3 0.4238 2.306233651977831e+01 2.552324914832323e+01 5.354850668621232e+01 0 0 0 # H2 +8107 1601 1 -0.8476 1.703079693920346e+01 1.782620573885501e+01 6.295029603320484e+01 0 0 0 # O +8108 1601 2 0.4238 1.628901679385228e+01 1.726272027825940e+01 6.331394364297375e+01 0 0 0 # H1 +8109 1601 3 0.4238 1.673063697233896e+01 1.826688308239612e+01 6.210430507415603e+01 0 0 0 # H2 +8110 1602 1 -0.8476 3.162947878310736e+01 8.650571659299047e+00 5.907450636597886e+01 0 0 0 # O +8111 1602 2 0.4238 3.210108504861734e+01 7.843851380877036e+00 5.943057255352461e+01 0 0 0 # H1 +8112 1602 3 0.4238 3.114979077160269e+01 9.112557876065878e+00 5.982046973742644e+01 0 0 0 # H2 +8113 1603 1 -0.8476 2.878391567404788e+01 1.250548712695513e+01 6.699461040003398e+01 0 0 0 # O +8114 1603 2 0.4238 2.894475147842970e+01 1.233132287290633e+01 6.602312089425864e+01 0 0 0 # H1 +8115 1603 3 0.4238 2.782382857897753e+01 1.274714147922129e+01 6.713542639480954e+01 0 0 0 # H2 +8116 1604 1 -0.8476 3.159827134678983e+01 3.032748540292605e+01 6.084870629153502e+01 0 0 0 # O +8117 1604 2 0.4238 3.067364613585899e+01 3.039211744259558e+01 6.122405153739941e+01 0 0 0 # H1 +8118 1604 3 0.4238 3.202435835594414e+01 3.123214488250609e+01 6.085455603397750e+01 0 0 0 # H2 +8119 1605 1 -0.8476 8.520622985997393e+00 3.152332809925190e+01 3.926493470202219e+01 0 0 0 # O +8120 1605 2 0.4238 7.597934484346193e+00 3.166330716620603e+01 3.962416303939829e+01 0 0 0 # H1 +8121 1605 3 0.4238 8.722647224972505e+00 3.222563832650641e+01 3.858233690051627e+01 0 0 0 # H2 +8122 1606 1 -0.8476 2.934771676863626e+01 3.540335359499559e+01 4.969468161819829e+01 0 0 0 # O +8123 1606 2 0.4238 2.875016487261717e+01 3.494854377010143e+01 5.035503984015059e+01 0 0 0 # H1 +8124 1606 3 0.4238 2.887685906505061e+01 3.619775797444503e+01 4.931100476425534e+01 0 0 0 # H2 +8125 1607 1 -0.8476 2.241959608616554e+01 2.626595579745851e+01 2.470614222455398e+01 0 0 0 # O +8126 1607 2 0.4238 2.279138175154823e+01 2.622556121037345e+01 2.377870656201506e+01 0 0 0 # H1 +8127 1607 3 0.4238 2.199308288522736e+01 2.715798363352569e+01 2.485569501657876e+01 0 0 0 # H2 +8128 1608 1 -0.8476 1.573831299058475e+01 3.079463757803375e+01 3.060587670271364e+01 0 0 0 # O +8129 1608 2 0.4238 1.563729470144447e+01 3.002346780185367e+01 2.997731828052004e+01 0 0 0 # H1 +8130 1608 3 0.4238 1.540648874643172e+01 3.162902321093224e+01 3.016577842468577e+01 0 0 0 # H2 +8131 1609 1 -0.8476 2.507385185026186e+01 1.789175383675955e+01 5.291318991593153e+01 0 0 0 # O +8132 1609 2 0.4238 2.491379450652300e+01 1.690955923560391e+01 5.281486070143105e+01 0 0 0 # H1 +8133 1609 3 0.4238 2.579099309646508e+01 1.817785663880121e+01 5.227770046716537e+01 0 0 0 # H2 +8134 1610 1 -0.8476 2.465820890271837e+01 2.184581467160362e+01 5.822431062152738e+01 0 0 0 # O +8135 1610 2 0.4238 2.515800279065268e+01 2.255228084214300e+01 5.772320698955602e+01 0 0 0 # H1 +8136 1610 3 0.4238 2.371802242404122e+01 2.214913681977679e+01 5.837935348801019e+01 0 0 0 # H2 +8137 1611 1 -0.8476 2.426238177084930e+00 7.206090910583288e+00 4.106880462761639e+01 0 0 0 # O +8138 1611 2 0.4238 2.831310564932112e+00 7.212094516994837e+00 4.198306581521762e+01 0 0 0 # H1 +8139 1611 3 0.4238 3.059729592304559e+00 6.774816326000711e+00 4.042639972448241e+01 0 0 0 # H2 +8140 1612 1 -0.8476 3.294904448151588e+01 3.289538400335712e+01 6.049413157298472e+01 0 0 0 # O +8141 1612 2 0.4238 3.338633134888663e+01 3.273090352540511e+01 6.137828064747428e+01 0 0 0 # H1 +8142 1612 3 0.4238 3.336292335241072e+01 3.230363715939134e+01 5.980237065492899e+01 0 0 0 # H2 +8143 1613 1 -0.8476 1.190795099830848e+01 9.659763426326295e+00 5.643941574068715e+01 0 0 0 # O +8144 1613 2 0.4238 1.214249596670042e+01 1.063134463494027e+01 5.647122497818333e+01 0 0 0 # H1 +8145 1613 3 0.4238 1.129214169235259e+01 9.440591611071866e+00 5.719620886122924e+01 0 0 0 # H2 +8146 1614 1 -0.8476 1.854155090545338e+01 3.330189089719800e+01 6.523297619930680e+01 0 0 0 # O +8147 1614 2 0.4238 1.859836477234001e+01 3.322413688932359e+01 6.622832523716916e+01 0 0 0 # H1 +8148 1614 3 0.4238 1.775037249059642e+01 3.386183087884057e+01 6.498701453784085e+01 0 0 0 # H2 +8149 1615 1 -0.8476 9.314871538003070e+00 2.020664445715701e+00 6.044113707954789e+01 0 0 0 # O +8150 1615 2 0.4238 8.423818693736496e+00 1.708376637110101e+00 6.011175223280352e+01 0 0 0 # H1 +8151 1615 3 0.4238 9.185143446790544e+00 2.752642308380494e+00 6.110999599793460e+01 0 0 0 # H2 +8152 1616 1 -0.8476 3.660779884151040e+01 3.579259750511587e+01 3.735165721631009e+01 0 0 0 # O +8153 1616 2 0.4238 5.342309201490218e-01 3.577157499056771e+01 3.818228495958854e+01 1 0 0 # H1 +8154 1616 3 0.4238 3.579144469864861e+01 3.523018874260131e+01 3.748301746470474e+01 0 0 0 # H2 +8155 1617 1 -0.8476 2.632427993302967e+01 5.208746586871629e-01 6.992037043600907e+01 0 0 0 # O +8156 1617 2 0.4238 2.553067376372848e+01 1.128806216021299e+00 6.994489943186808e+01 0 0 0 # H1 +8157 1617 3 0.4238 2.716241886773927e+01 1.065612262528942e+00 6.994824998534239e+01 0 0 0 # H2 +8158 1618 1 -0.8476 1.858931764883098e+01 1.621276691117297e+01 5.897161982141968e+01 0 0 0 # O +8159 1618 2 0.4238 1.867154607629872e+01 1.554335057399047e+01 5.970993781308527e+01 0 0 0 # H1 +8160 1618 3 0.4238 1.922641724010626e+01 1.597889581738253e+01 5.823718015516488e+01 0 0 0 # H2 +8161 1619 1 -0.8476 3.437659107057289e+01 1.606019678741053e+01 5.459815091211562e+01 0 0 0 # O +8162 1619 2 0.4238 3.477916953941329e+01 1.555771719622209e+01 5.536329014607230e+01 0 0 0 # H1 +8163 1619 3 0.4238 3.410382848689365e+01 1.697206549524083e+01 5.490489060607006e+01 0 0 0 # H2 +8164 1620 1 -0.8476 1.897577789057587e+01 5.918040976002446e+00 3.113768191246811e+01 0 0 0 # O +8165 1620 2 0.4238 1.995856716371117e+01 5.984549323495097e+00 3.131000434062676e+01 0 0 0 # H1 +8166 1620 3 0.4238 1.848783793087300e+01 6.546027629815057e+00 3.174393309078380e+01 0 0 0 # H2 +8167 1621 1 -0.8476 1.747818007193551e+01 1.782586408007283e+01 3.457370434365681e+01 0 0 0 # O +8168 1621 2 0.4238 1.725768705687750e+01 1.748050614315034e+01 3.366150707300503e+01 0 0 0 # H1 +8169 1621 3 0.4238 1.841235942951768e+01 1.756153872229268e+01 3.481335860702911e+01 0 0 0 # H2 +8170 1622 1 -0.8476 1.430013655752119e+01 2.013105284911945e+01 6.251732274488003e+01 0 0 0 # O +8171 1622 2 0.4238 1.509480599808676e+01 1.985878068312897e+01 6.197477184338894e+01 0 0 0 # H1 +8172 1622 3 0.4238 1.460677116346615e+01 2.051223751390231e+01 6.338948482892008e+01 0 0 0 # H2 +8173 1623 1 -0.8476 1.905043117415670e+01 3.303209610933769e+01 4.716743259381207e+01 0 0 0 # O +8174 1623 2 0.4238 1.839155733013628e+01 3.351591473996824e+01 4.774345168446578e+01 0 0 0 # H1 +8175 1623 3 0.4238 1.997721642532002e+01 3.321427402538503e+01 4.749587361678503e+01 0 0 0 # H2 +8176 1624 1 -0.8476 1.225192822868839e+01 2.078416987469603e+01 3.431756893493953e+01 0 0 0 # O +8177 1624 2 0.4238 1.278574203841615e+01 2.160970273415735e+01 3.413445277898835e+01 0 0 0 # H1 +8178 1624 3 0.4238 1.228828724747983e+01 2.018029403521384e+01 3.352132449812955e+01 0 0 0 # H2 +8179 1625 1 -0.8476 1.301354733216556e+01 2.677906559341952e+01 4.251164508620593e+01 0 0 0 # O +8180 1625 2 0.4238 1.276672337894839e+01 2.677448320556870e+01 4.348069108715281e+01 0 0 0 # H1 +8181 1625 3 0.4238 1.224314105763107e+01 2.712025867578739e+01 4.197307785312069e+01 0 0 0 # H2 +8182 1626 1 -0.8476 3.625171825757693e+01 1.974188867798227e+01 6.009900326426481e+01 0 0 0 # O +8183 1626 2 0.4238 3.624410236272315e+01 1.875780486478194e+01 5.992148067328240e+01 0 0 0 # H1 +8184 1626 3 0.4238 3.574496515897422e+01 1.993285471381143e+01 6.093967352857021e+01 0 0 0 # H2 +8185 1627 1 -0.8476 3.226659439291380e+01 2.262287665583768e+01 3.860988215395668e+01 0 0 0 # O +8186 1627 2 0.4238 3.195397908426587e+01 2.270977984452365e+01 3.955577470111443e+01 0 0 0 # H1 +8187 1627 3 0.4238 3.153692468945580e+01 2.291123865894568e+01 3.798986385937056e+01 0 0 0 # H2 +8188 1628 1 -0.8476 3.292328369644389e+01 2.047499037603421e+01 2.514747352531453e+01 0 0 0 # O +8189 1628 2 0.4238 3.351950799937224e+01 2.124135985058443e+01 2.490833435274097e+01 0 0 0 # H1 +8190 1628 3 0.4238 3.336381319446119e+01 1.961597168081299e+01 2.488667901715190e+01 0 0 0 # H2 +8191 1629 1 -0.8476 2.468769444544359e+01 1.727247041254087e+01 3.093189745181543e+01 0 0 0 # O +8192 1629 2 0.4238 2.423390374411499e+01 1.814603926541377e+01 3.075598669738832e+01 0 0 0 # H1 +8193 1629 3 0.4238 2.567371114848507e+01 1.741907626069690e+01 3.101108658907812e+01 0 0 0 # H2 +8194 1630 1 -0.8476 1.525043133467457e+00 4.235409289868223e+00 3.229967443864196e+01 0 0 0 # O +8195 1630 2 0.4238 1.237452494319536e+00 4.628128995420775e+00 3.317320523963416e+01 0 0 0 # H1 +8196 1630 3 0.4238 2.096837853715797e+00 3.432345799042510e+00 3.246740347019426e+01 0 0 0 # H2 +8197 1631 1 -0.8476 3.151990106354976e+01 2.523657398355648e+01 5.362514965204063e+01 0 0 0 # O +8198 1631 2 0.4238 3.169840589428311e+01 2.621929634673834e+01 5.367399625377742e+01 0 0 0 # H1 +8199 1631 3 0.4238 3.230325221821275e+01 2.473675213747821e+01 5.399465242235650e+01 0 0 0 # H2 +8200 1632 1 -0.8476 9.438481036585696e+00 1.746571063640569e+01 5.807647669004251e+01 0 0 0 # O +8201 1632 2 0.4238 9.732409160226023e+00 1.742851053765553e+01 5.903157649356791e+01 0 0 0 # H1 +8202 1632 3 0.4238 9.947993946366932e+00 1.818124986190396e+01 5.759857143560600e+01 0 0 0 # H2 +8203 1633 1 -0.8476 3.738853446767145e+00 3.423373611306067e+01 3.887019109498455e+01 0 0 0 # O +8204 1633 2 0.4238 4.056063546165181e+00 3.490972483151300e+01 3.820505183403995e+01 0 0 0 # H1 +8205 1633 3 0.4238 3.586098991657177e+00 3.467997692241422e+01 3.975196682918370e+01 0 0 0 # H2 +8206 1634 1 -0.8476 1.600250939040632e+01 2.985245415392762e+01 5.508556090379439e+01 0 0 0 # O +8207 1634 2 0.4238 1.641803265648077e+01 2.894332522989091e+01 5.505695630054077e+01 0 0 0 # H1 +8208 1634 3 0.4238 1.501034763446382e+01 2.976286099377371e+01 5.517263169522752e+01 0 0 0 # H2 +8209 1635 1 -0.8476 3.113646171767288e+01 8.162904609404404e+00 2.775066115758386e+01 0 0 0 # O +8210 1635 2 0.4238 3.024011725819342e+01 8.583874642023458e+00 2.788974411264251e+01 0 0 0 # H1 +8211 1635 3 0.4238 3.124494620607281e+01 7.920674841565297e+00 2.678652990107451e+01 0 0 0 # H2 +8212 1636 1 -0.8476 2.560481417712538e+01 1.693974905007070e+01 2.739187627068905e+01 0 0 0 # O +8213 1636 2 0.4238 2.486617893205986e+01 1.675280283599811e+01 2.674421718159310e+01 0 0 0 # H1 +8214 1636 3 0.4238 2.615817709410631e+01 1.611570680097115e+01 2.751327256181695e+01 0 0 0 # H2 +8215 1637 1 -0.8476 3.101010558784156e+01 1.709188684497633e+01 5.502185564218487e+01 0 0 0 # O +8216 1637 2 0.4238 3.186893587252652e+01 1.759829387918270e+01 5.494468271399705e+01 0 0 0 # H1 +8217 1637 3 0.4238 3.025275033566113e+01 1.767263154823652e+01 5.472328938117841e+01 0 0 0 # H2 +8218 1638 1 -0.8476 1.358506527793175e+01 3.211017816778375e+01 5.849607014141817e+01 0 0 0 # O +8219 1638 2 0.4238 1.450601472877634e+01 3.175601325864327e+01 5.833355078549618e+01 0 0 0 # H1 +8220 1638 3 0.4238 1.363817067284985e+01 3.292351684735032e+01 5.907542601178356e+01 0 0 0 # H2 +8221 1639 1 -0.8476 3.004383047444034e+01 1.577501761027705e+01 6.143363025017423e+01 0 0 0 # O +8222 1639 2 0.4238 2.955274000576572e+01 1.648239727180669e+01 6.092526286941471e+01 0 0 0 # H1 +8223 1639 3 0.4238 2.977280310363613e+01 1.487341027821115e+01 6.109652253724632e+01 0 0 0 # H2 +8224 1640 1 -0.8476 2.447281473503312e+01 1.230470856969121e+01 5.231611156391068e+01 0 0 0 # O +8225 1640 2 0.4238 2.467129186354615e+01 1.191777723879086e+01 5.141562052704487e+01 0 0 0 # H1 +8226 1640 3 0.4238 2.449779335595668e+01 1.157895159044998e+01 5.300360418767220e+01 0 0 0 # H2 +8227 1641 1 -0.8476 3.403341442883305e+01 2.791285607800336e+01 2.755587949633479e+01 0 0 0 # O +8228 1641 2 0.4238 3.415220820847583e+01 2.880987125963827e+01 2.798160831483488e+01 0 0 0 # H1 +8229 1641 3 0.4238 3.336519205647366e+01 2.798136513386659e+01 2.681508357764487e+01 0 0 0 # H2 +8230 1642 1 -0.8476 2.078526255804590e+01 2.548379975276862e+01 2.773933828768693e+01 0 0 0 # O +8231 1642 2 0.4238 2.080337306794062e+01 2.493357170477192e+01 2.690452435261926e+01 0 0 0 # H1 +8232 1642 3 0.4238 2.007128417288048e+01 2.514034737764753e+01 2.834947641316183e+01 0 0 0 # H2 +8233 1643 1 -0.8476 1.939655383787088e+00 1.214720927581018e+01 5.613503459288183e+01 0 0 0 # O +8234 1643 2 0.4238 2.789061551989422e+00 1.217280754694486e+01 5.560792256073813e+01 0 0 0 # H1 +8235 1643 3 0.4238 1.176426987501298e+00 1.192901065912013e+01 5.552686933541725e+01 0 0 0 # H2 +8236 1644 1 -0.8476 3.405811225571725e+01 1.000729834699596e+01 2.489102164707831e+01 0 0 0 # O +8237 1644 2 0.4238 3.497282045066625e+01 9.946668248228070e+00 2.449148927906194e+01 0 0 0 # H1 +8238 1644 3 0.4238 3.361286864174124e+01 1.084641631189926e+01 2.457855985819893e+01 0 0 0 # H2 +8239 1645 1 -0.8476 1.753090283543168e+01 6.002022045788713e+00 3.940164699994465e+01 0 0 0 # O +8240 1645 2 0.4238 1.851341969550765e+01 6.123707057315123e+00 3.954252497554366e+01 0 0 0 # H1 +8241 1645 3 0.4238 1.716451435387290e+01 6.791445799491098e+00 3.890914030732363e+01 0 0 0 # H2 +8242 1646 1 -0.8476 9.089751192050262e+00 5.850234709310770e-01 2.759115338435029e+01 0 0 0 # O +8243 1646 2 0.4238 8.739103597675786e+00 5.953384927825599e-01 2.665470632705400e+01 0 0 0 # H1 +8244 1646 3 0.4238 9.620710119038156e+00 1.415946086859978e+00 2.775741658113870e+01 0 0 0 # H2 +8245 1647 1 -0.8476 3.424607508790030e+01 3.389982012161732e+00 4.620698935907045e+01 0 0 0 # O +8246 1647 2 0.4238 3.471092333545567e+01 4.236525014400133e+00 4.594761652504165e+01 0 0 0 # H1 +8247 1647 3 0.4238 3.478435271340071e+01 2.605964285392826e+00 4.589785085511234e+01 0 0 0 # H2 +8248 1648 1 -0.8476 2.158586462631687e+01 2.342970519577716e+01 4.631115080906233e+01 0 0 0 # O +8249 1648 2 0.4238 2.065005175340933e+01 2.345441850459265e+01 4.595953062831165e+01 0 0 0 # H1 +8250 1648 3 0.4238 2.182593017121238e+01 2.432634734172985e+01 4.668316509124392e+01 0 0 0 # H2 +8251 1649 1 -0.8476 1.837353986696696e+01 3.169012896303262e+01 3.102381485756699e+01 0 0 0 # O +8252 1649 2 0.4238 1.758237059044307e+01 3.108104820087639e+01 3.096845301234323e+01 0 0 0 # H1 +8253 1649 3 0.4238 1.806062286255894e+01 3.263594841898760e+01 3.111042743074092e+01 0 0 0 # H2 +8254 1650 1 -0.8476 2.251587922955433e+01 5.304885260862115e+00 2.855826840820515e+01 0 0 0 # O +8255 1650 2 0.4238 2.196202776793955e+01 5.827407083177772e+00 2.920650658644504e+01 0 0 0 # H1 +8256 1650 3 0.4238 2.198411708835348e+01 4.531501566855447e+00 2.821315984883588e+01 0 0 0 # H2 +8257 1651 1 -0.8476 3.541837761698341e+01 7.451906923093420e+00 2.985700774474093e+01 0 0 0 # O +8258 1651 2 0.4238 3.610071798355595e+01 6.805815100333715e+00 3.019901680074047e+01 0 0 0 # H1 +8259 1651 3 0.4238 3.564799795966587e+01 8.374452940822749e+00 3.016713119607920e+01 0 0 0 # H2 +8260 1652 1 -0.8476 2.726258771360683e+01 8.015741460833079e+00 5.128700221001682e+01 0 0 0 # O +8261 1652 2 0.4238 2.632561933795066e+01 7.674460320028906e+00 5.136190600699920e+01 0 0 0 # H1 +8262 1652 3 0.4238 2.725048347862629e+01 9.014349533557430e+00 5.123573200452173e+01 0 0 0 # H2 +8263 1653 1 -0.8476 3.538667525666115e+00 1.217169949974682e+01 5.195202453257047e+01 0 0 0 # O +8264 1653 2 0.4238 2.613201784528066e+00 1.255049414789009e+01 5.194745163788183e+01 0 0 0 # H1 +8265 1653 3 0.4238 3.501025308717487e+00 1.119715483835709e+01 5.173102928531226e+01 0 0 0 # H2 +8266 1654 1 -0.8476 1.339236467307854e+01 2.992813782437475e+01 4.697966197739152e+01 0 0 0 # O +8267 1654 2 0.4238 1.389752722466353e+01 2.912937146442840e+01 4.730642842434095e+01 0 0 0 # H1 +8268 1654 3 0.4238 1.401304812184770e+01 3.053471620255272e+01 4.648286429461588e+01 0 0 0 # H2 +8269 1655 1 -0.8476 5.409811944250475e+00 4.833235079409672e-01 4.024983082077381e+01 0 0 0 # O +8270 1655 2 0.4238 5.019418528827551e+00 3.181775683646213e-01 3.934411948977152e+01 0 0 0 # H1 +8271 1655 3 0.4238 5.940440113092333e+00 1.330787180616571e+00 4.023459004005554e+01 0 0 0 # H2 +8272 1656 1 -0.8476 1.881488361888011e+01 3.632661934619960e+01 5.624984283688532e+01 0 0 0 # O +8273 1656 2 0.4238 1.925861783251708e+01 5.550705124824418e-01 5.599261370273273e+01 0 1 0 # H1 +8274 1656 3 0.4238 1.809719653439280e+01 3.651057793352447e+01 5.692146601031165e+01 0 0 0 # H2 +8275 1657 1 -0.8476 3.263546556453989e+01 2.834267572130623e+01 3.518780265049648e+01 0 0 0 # O +8276 1657 2 0.4238 3.180244964246833e+01 2.851426230247960e+01 3.571376421562337e+01 0 0 0 # H1 +8277 1657 3 0.4238 3.243074753022500e+01 2.771915748906145e+01 3.443327724327669e+01 0 0 0 # H2 +8278 1658 1 -0.8476 3.081773532679081e+01 3.438064803408102e+00 4.919066195912296e+01 0 0 0 # O +8279 1658 2 0.4238 3.075269368591575e+01 2.514328650703457e+00 4.956811955949697e+01 0 0 0 # H1 +8280 1658 3 0.4238 3.023325615147785e+01 4.055270503273548e+00 4.971738233136029e+01 0 0 0 # H2 +8281 1659 1 -0.8476 1.087966410902552e+01 2.363889283187029e+01 5.439588556415502e+01 0 0 0 # O +8282 1659 2 0.4238 1.041782459191855e+01 2.441214758414617e+01 5.483036752913664e+01 0 0 0 # H1 +8283 1659 3 0.4238 1.171893953518001e+01 2.395691067047923e+01 5.395489277605322e+01 0 0 0 # H2 +8284 1660 1 -0.8476 3.047629076948515e+01 2.059289892256541e+01 7.044521388502143e+01 0 0 0 # O +8285 1660 2 0.4238 3.034385380107535e+01 2.019087931368962e+01 6.953921505016295e+01 0 0 0 # H1 +8286 1660 3 0.4238 3.120659460810404e+01 2.010466064238021e+01 7.092299300454542e+01 0 0 0 # H2 +8287 1661 1 -0.8476 1.969745588834448e+01 1.209056120004806e+01 3.645018964469208e+01 0 0 0 # O +8288 1661 2 0.4238 1.905376664708796e+01 1.218948704245957e+01 3.569132795554784e+01 0 0 0 # H1 +8289 1661 3 0.4238 1.991580390719708e+01 1.112311019075082e+01 3.657807987054608e+01 0 0 0 # H2 +8290 1662 1 -0.8476 1.252767635945346e+01 3.277317065474285e+01 2.494731599940387e+01 0 0 0 # O +8291 1662 2 0.4238 1.328504075471386e+01 3.339381359637165e+01 2.474435117849314e+01 0 0 0 # H1 +8292 1662 3 0.4238 1.169173148729417e+01 3.311611775646419e+01 2.451885753050639e+01 0 0 0 # H2 +8293 1663 1 -0.8476 6.521261032528115e+00 5.220731030333431e+00 5.289826000350016e+01 0 0 0 # O +8294 1663 2 0.4238 6.015522831391073e+00 5.172085886370893e+00 5.375957043346321e+01 0 0 0 # H1 +8295 1663 3 0.4238 6.839078717799516e+00 4.306680181062599e+00 5.264627568508580e+01 0 0 0 # H2 +8296 1664 1 -0.8476 1.666707488746489e+01 2.535987774836448e+00 3.274261574056276e+01 0 0 0 # O +8297 1664 2 0.4238 1.751509930968544e+01 2.025974262029882e+00 3.259862267978961e+01 0 0 0 # H1 +8298 1664 3 0.4238 1.593726348342742e+01 2.131653904638695e+00 3.219136022762334e+01 0 0 0 # H2 +8299 1665 1 -0.8476 1.927544902666798e+01 6.099971958704351e+00 5.298238809619257e+01 0 0 0 # O +8300 1665 2 0.4238 2.019808638632975e+01 6.227403616006346e+00 5.261838990277741e+01 0 0 0 # H1 +8301 1665 3 0.4238 1.861210973449016e+01 6.155562943544208e+00 5.223614160123818e+01 0 0 0 # H2 +8302 1666 1 -0.8476 7.542497838178907e-01 2.223743596137048e+01 4.874892854921187e+01 0 0 0 # O +8303 1666 2 0.4238 1.384661926752556e+00 2.297188682851775e+01 4.900023644447980e+01 0 0 0 # H1 +8304 1666 3 0.4238 1.264195342650628e+00 2.138475804121856e+01 4.863539839675072e+01 0 0 0 # H2 +8305 1667 1 -0.8476 1.354631158530376e+01 1.842899257996613e+01 3.209476437298198e+01 0 0 0 # O +8306 1667 2 0.4238 1.378644751737452e+01 1.872100625422571e+01 3.116899119362779e+01 0 0 0 # H1 +8307 1667 3 0.4238 1.300411419557670e+01 1.758996547947306e+01 3.204950134455250e+01 0 0 0 # H2 +8308 1668 1 -0.8476 6.741677682527312e+00 1.912623458370445e+01 5.454914442695616e+01 0 0 0 # O +8309 1668 2 0.4238 7.107967749471278e+00 1.860662650006668e+01 5.377724271674327e+01 0 0 0 # H1 +8310 1668 3 0.4238 6.344905502955524e+00 1.998183566458952e+01 5.421671120046473e+01 0 0 0 # H2 +8311 1669 1 -0.8476 5.408674292435975e+00 3.276821738879510e+01 5.864568354648380e+01 0 0 0 # O +8312 1669 2 0.4238 4.945439081870709e+00 3.221026412492123e+01 5.795713833601347e+01 0 0 0 # H1 +8313 1669 3 0.4238 6.301517774306642e+00 3.305392569415957e+01 5.829755355738479e+01 0 0 0 # H2 +8314 1670 1 -0.8476 2.234908221486194e+00 1.009795850367580e+01 3.928445513947958e+01 0 0 0 # O +8315 1670 2 0.4238 2.766461230471287e+00 1.093204651332083e+01 3.943190615393933e+01 0 0 0 # H1 +8316 1670 3 0.4238 2.348571310511503e+00 9.487367336679281e+00 4.006819765773618e+01 0 0 0 # H2 +8317 1671 1 -0.8476 5.893704363018775e+00 1.105644187028404e+01 2.758989265357808e+01 0 0 0 # O +8318 1671 2 0.4238 6.820101934638783e+00 1.118423990421799e+01 2.794407964300764e+01 0 0 0 # H1 +8319 1671 3 0.4238 5.878303424257357e+00 1.126825137672195e+01 2.661270650794715e+01 0 0 0 # H2 +8320 1672 1 -0.8476 2.742767686600040e+01 2.052415405225584e+01 6.571881043282121e+01 0 0 0 # O +8321 1672 2 0.4238 2.740667776933435e+01 1.966753374885031e+01 6.520329726256418e+01 0 0 0 # H1 +8322 1672 3 0.4238 2.811029639656873e+01 2.113651147981205e+01 6.532000961755857e+01 0 0 0 # H2 +8323 1673 1 -0.8476 6.211299885279185e+00 5.027455372639898e+00 6.765174416676415e+01 0 0 0 # O +8324 1673 2 0.4238 5.224465112913799e+00 4.881240988955670e+00 6.758266663805772e+01 0 0 0 # H1 +8325 1673 3 0.4238 6.585623291151705e+00 5.210130975632712e+00 6.674262105780065e+01 0 0 0 # H2 +8326 1674 1 -0.8476 9.943618839504616e+00 2.566570408950603e+01 3.541620864429271e+01 0 0 0 # O +8327 1674 2 0.4238 1.043774156922791e+01 2.563960084982605e+01 3.454721235121229e+01 0 0 0 # H1 +8328 1674 3 0.4238 1.027932740926957e+01 2.642933925545801e+01 3.596771050011088e+01 0 0 0 # H2 +8329 1675 1 -0.8476 2.052977438259127e+01 2.242730964290217e+00 3.409404130551727e+01 0 0 0 # O +8330 1675 2 0.4238 1.996741634358715e+01 1.859699178199279e+00 3.336121574236221e+01 0 0 0 # H1 +8331 1675 3 0.4238 2.146531506226484e+01 1.899593217494024e+00 3.401029561467550e+01 0 0 0 # H2 +8332 1676 1 -0.8476 2.496583677831950e+01 6.105208939974514e+00 5.601672087792812e+01 0 0 0 # O +8333 1676 2 0.4238 2.552240865588917e+01 6.391057951731608e+00 5.679679217108801e+01 0 0 0 # H1 +8334 1676 3 0.4238 2.476405735833970e+01 6.898744147205073e+00 5.544263022880644e+01 0 0 0 # H2 +8335 1677 1 -0.8476 2.715078859563957e+01 1.281972890379168e+01 6.313001488861177e+01 0 0 0 # O +8336 1677 2 0.4238 2.732307598461442e+01 1.347965142046675e+01 6.239870610187955e+01 0 0 0 # H1 +8337 1677 3 0.4238 2.800764838364564e+01 1.261555927489557e+01 6.360340613959709e+01 0 0 0 # H2 +8338 1678 1 -0.8476 7.239915000901828e+00 1.784237083847569e+01 4.865357532070449e+01 0 0 0 # O +8339 1678 2 0.4238 6.303468608424341e+00 1.749323987951174e+01 4.868776394954633e+01 0 0 0 # H1 +8340 1678 3 0.4238 7.539810097889863e+00 1.789940650226128e+01 4.770131327866468e+01 0 0 0 # H2 +8341 1679 1 -0.8476 1.008577154679542e+01 2.649134167436677e+01 5.453546012163484e+01 0 0 0 # O +8342 1679 2 0.4238 1.096664727762175e+01 2.641680323543456e+01 5.406802543375742e+01 0 0 0 # H1 +8343 1679 3 0.4238 1.011085647477861e+01 2.726134879788287e+01 5.517299678232160e+01 0 0 0 # H2 +8344 1680 1 -0.8476 1.167434471294032e+01 2.476224325787737e+01 4.822296347396159e+01 0 0 0 # O +8345 1680 2 0.4238 1.135664602029422e+01 2.501987971580825e+01 4.913547880262210e+01 0 0 0 # H1 +8346 1680 3 0.4238 1.109533760722193e+01 2.519715258360501e+01 4.753332742711774e+01 0 0 0 # H2 +8347 1681 1 -0.8476 2.426393812893886e+01 2.470619873852355e+01 2.580434650356783e+01 0 0 0 # O +8348 1681 2 0.4238 2.425975938540776e+01 2.438444320376135e+01 2.675115647851486e+01 0 0 0 # H1 +8349 1681 3 0.4238 2.377173275109196e+01 2.557466744970051e+01 2.574527724371245e+01 0 0 0 # H2 +8350 1682 1 -0.8476 2.684248765259042e+01 3.235216790047323e+01 3.089332599458841e+01 0 0 0 # O +8351 1682 2 0.4238 2.633251862385432e+01 3.161927283103550e+01 3.134364770092044e+01 0 0 0 # H1 +8352 1682 3 0.4238 2.782345689121484e+01 3.218910858262628e+01 3.099870265376257e+01 0 0 0 # H2 +8353 1683 1 -0.8476 3.259965471947677e+01 2.123122395208224e+01 5.318339889877721e+01 0 0 0 # O +8354 1683 2 0.4238 3.268577691646055e+01 2.065186788733103e+01 5.399390660688778e+01 0 0 0 # H1 +8355 1683 3 0.4238 3.256035401091088e+01 2.219075741363886e+01 5.346222539881919e+01 0 0 0 # H2 +8356 1684 1 -0.8476 3.418391305878292e+01 1.640649582544609e+01 5.964824655399221e+01 0 0 0 # O +8357 1684 2 0.4238 3.403575808728229e+01 1.616107218782099e+01 6.060627085217452e+01 0 0 0 # H1 +8358 1684 3 0.4238 3.391881191448211e+01 1.564018310341070e+01 5.906302915339907e+01 0 0 0 # H2 +8359 1685 1 -0.8476 2.844329040892643e+00 3.211190828894773e+01 3.267324325558882e+01 0 0 0 # O +8360 1685 2 0.4238 3.218010224536520e+00 3.122460851443772e+01 3.294352956755291e+01 0 0 0 # H1 +8361 1685 3 0.4238 2.206532898349509e+00 3.198741323279171e+01 3.191317071419345e+01 0 0 0 # H2 +8362 1686 1 -0.8476 2.490179520890468e+01 2.492077318208461e+01 5.066965159279125e+01 0 0 0 # O +8363 1686 2 0.4238 2.562265811651778e+01 2.451335664226768e+01 5.123033123475380e+01 0 0 0 # H1 +8364 1686 3 0.4238 2.402162377747294e+01 2.481978177004425e+01 5.113343194323883e+01 0 0 0 # H2 +8365 1687 1 -0.8476 4.944915397014461e+00 1.258754386099814e+01 3.190171078405132e+01 0 0 0 # O +8366 1687 2 0.4238 5.218614831488488e+00 1.349745579432867e+01 3.221338694311128e+01 0 0 0 # H1 +8367 1687 3 0.4238 5.760393429052317e+00 1.204491631809217e+01 3.170035522342721e+01 0 0 0 # H2 +8368 1688 1 -0.8476 1.094010852335417e+01 2.723630419440792e+01 3.710307600974282e+01 0 0 0 # O +8369 1688 2 0.4238 1.193264626705888e+01 2.735058075816632e+01 3.706061527084106e+01 0 0 0 # H1 +8370 1688 3 0.4238 1.053028884837527e+01 2.803964143946532e+01 3.753515276586177e+01 0 0 0 # H2 +8371 1689 1 -0.8476 2.762739181377255e+00 3.188166088079254e+01 5.360517475539090e+01 0 0 0 # O +8372 1689 2 0.4238 3.391758344700414e+00 3.245868276194945e+01 5.412611030902469e+01 0 0 0 # H1 +8373 1689 3 0.4238 1.868422834355543e+00 3.187504323603598e+01 5.405255343889298e+01 0 0 0 # H2 +8374 1690 1 -0.8476 3.660448896586918e+01 3.261148809515646e+01 2.525533025067905e+01 0 0 0 # O +8375 1690 2 0.4238 6.619040261070762e-01 3.332183341539600e+01 2.510409215657830e+01 1 0 0 # H1 +8376 1690 3 0.4238 3.569072592024167e+01 3.300530147910312e+01 2.515562399265729e+01 0 0 0 # H2 +8377 1691 1 -0.8476 9.252835859487755e+00 9.702803921772545e-01 6.709329880003195e+01 0 0 0 # O +8378 1691 2 0.4238 9.003427106286923e+00 1.485087284118249e+00 6.791351971266793e+01 0 0 0 # H1 +8379 1691 3 0.4238 9.353278047563521e+00 2.650251660100654e-03 6.732480794098819e+01 0 0 0 # H2 +8380 1692 1 -0.8476 7.402291860286695e+00 4.413194703059148e+00 4.848540032642772e+01 0 0 0 # O +8381 1692 2 0.4238 7.824242553867160e+00 5.308251418515831e+00 4.862970632475631e+01 0 0 0 # H1 +8382 1692 3 0.4238 7.713490049857714e+00 3.779867556492466e+00 4.919395211817594e+01 0 0 0 # H2 +8383 1693 1 -0.8476 3.153331906927473e+01 2.822816172836499e+01 4.625112026086953e+01 0 0 0 # O +8384 1693 2 0.4238 3.241465309179273e+01 2.785279429958115e+01 4.596416583840949e+01 0 0 0 # H1 +8385 1693 3 0.4238 3.122503075822614e+01 2.775944455307231e+01 4.707892200669745e+01 0 0 0 # H2 +8386 1694 1 -0.8476 2.422633217562510e+01 3.374686749300923e+01 2.725213042873180e+01 0 0 0 # O +8387 1694 2 0.4238 2.491230068332912e+01 3.365753179879638e+01 2.797425198714675e+01 0 0 0 # H1 +8388 1694 3 0.4238 2.464717675207185e+01 3.355053455354763e+01 2.636650272901798e+01 0 0 0 # H2 +8389 1695 1 -0.8476 1.001423488473157e+01 8.089396438085611e+00 7.034806889739313e+01 0 0 0 # O +8390 1695 2 0.4238 9.344577214115311e+00 7.381962173433200e+00 7.012204105785038e+01 0 0 0 # H1 +8391 1695 3 0.4238 9.579287569541281e+00 8.988426557598190e+00 7.029748340705652e+01 0 0 0 # H2 +8392 1696 1 -0.8476 3.184759966402941e+01 2.115838073354809e+01 4.705639945379944e+01 0 0 0 # O +8393 1696 2 0.4238 3.217682827791439e+01 2.210028025672797e+01 4.712293535040107e+01 0 0 0 # H1 +8394 1696 3 0.4238 3.241688553438735e+01 2.056530960991189e+01 4.762576177518148e+01 0 0 0 # H2 +8395 1697 1 -0.8476 3.068118061559878e+01 3.339298449708156e+01 5.211763377502814e+01 0 0 0 # O +8396 1697 2 0.4238 3.129110182880821e+01 3.260398393615491e+01 5.219157538297215e+01 0 0 0 # H1 +8397 1697 3 0.4238 2.981818368647566e+01 3.310913569540447e+01 5.169971106629766e+01 0 0 0 # H2 +8398 1698 1 -0.8476 2.334116966632399e+01 3.615142887091009e+00 6.498862220552378e+01 0 0 0 # O +8399 1698 2 0.4238 2.235576356167296e+01 3.696283970224565e+00 6.513823526820346e+01 0 0 0 # H1 +8400 1698 3 0.4238 2.357799977482698e+01 2.654795535764127e+00 6.484152496776368e+01 0 0 0 # H2 +8401 1699 1 -0.8476 4.286903990483587e+00 3.507911315625891e+01 4.155150901795659e+01 0 0 0 # O +8402 1699 2 0.4238 3.663107834136612e+00 3.559002053892763e+01 4.214298609829013e+01 0 0 0 # H1 +8403 1699 3 0.4238 4.965708399013734e+00 3.570330527295098e+01 4.116472495769782e+01 0 0 0 # H2 +8404 1700 1 -0.8476 6.241579055739069e-01 1.429814973640087e+01 6.214934469469419e+01 1 0 0 # O +8405 1700 2 0.4238 1.073833946949806e+00 1.340497121838376e+01 6.215344352655886e+01 1 0 0 # H1 +8406 1700 3 0.4238 3.628494779336575e+01 1.418236882330042e+01 6.193201226241665e+01 0 0 0 # H2 +8407 1701 1 -0.8476 3.015663922287090e+01 3.490519636289275e+01 6.434315748593953e+01 0 0 0 # O +8408 1701 2 0.4238 3.000670361316475e+01 3.392318941738775e+01 6.422837554001197e+01 0 0 0 # H1 +8409 1701 3 0.4238 2.992812307177359e+01 3.537891105832126e+01 6.349264706491923e+01 0 0 0 # H2 +8410 1702 1 -0.8476 3.439703135199185e+01 3.403377835491737e+01 2.505376866902881e+01 0 0 0 # O +8411 1702 2 0.4238 3.365803594518601e+01 3.338070470065491e+01 2.488831839285197e+01 0 0 0 # H1 +8412 1702 3 0.4238 3.404534238786560e+01 3.496537350271042e+01 2.496190707187653e+01 0 0 0 # H2 +8413 1703 1 -0.8476 1.284006904480048e+01 9.277265369361546e-01 2.899962962590781e+01 0 0 0 # O +8414 1703 2 0.4238 1.236187435432504e+01 4.264654553902189e-01 2.827847750610916e+01 0 0 0 # H1 +8415 1703 3 0.4238 1.275575889662946e+01 1.910413368819220e+00 2.883467022809777e+01 0 0 0 # H2 +8416 1704 1 -0.8476 1.107971112959861e+01 2.905293679118420e+01 4.580639559652701e+01 0 0 0 # O +8417 1704 2 0.4238 1.145026076674239e+01 2.816573263184751e+01 4.553152299020488e+01 0 0 0 # H1 +8418 1704 3 0.4238 1.180706747149041e+01 2.960691845932091e+01 4.621142678675731e+01 0 0 0 # H2 +8419 1705 1 -0.8476 1.536969754152531e+01 5.935959978975604e+00 5.087280136791467e+01 0 0 0 # O +8420 1705 2 0.4238 1.442939354927113e+01 6.156489790897407e+00 5.061359446451576e+01 0 0 0 # H1 +8421 1705 3 0.4238 1.541389440347310e+01 5.771169534793250e+00 5.185813580763826e+01 0 0 0 # H2 +8422 1706 1 -0.8476 1.313821808218843e+01 1.554926596588286e+01 5.517937461104373e+01 0 0 0 # O +8423 1706 2 0.4238 1.357942433633299e+01 1.618243033104403e+01 5.454342402197051e+01 0 0 0 # H1 +8424 1706 3 0.4238 1.254413672498312e+01 1.492602743333923e+01 5.467081360888486e+01 0 0 0 # H2 +8425 1707 1 -0.8476 7.875130160676822e+00 7.066580747722063e+00 4.879984923113508e+01 0 0 0 # O +8426 1707 2 0.4238 8.436651650719996e+00 7.867315855971233e+00 4.900843999229910e+01 0 0 0 # H1 +8427 1707 3 0.4238 7.112713998136162e+00 7.338000568834468e+00 4.821244300404860e+01 0 0 0 # H2 +8428 1708 1 -0.8476 1.967959094410849e+01 5.891358908167489e+00 6.695326425241504e+01 0 0 0 # O +8429 1708 2 0.4238 1.976319166153976e+01 6.882656019292651e+00 6.705492139620988e+01 0 0 0 # H1 +8430 1708 3 0.4238 1.991021700025149e+01 5.631848274469776e+00 6.601546946288268e+01 0 0 0 # H2 +8431 1709 1 -0.8476 7.881348249236877e-01 3.277218981758361e+01 5.955333819781036e+01 0 0 0 # O +8432 1709 2 0.4238 1.393630625471032e+00 3.278655727901207e+01 6.034905268581124e+01 0 0 0 # H1 +8433 1709 3 0.4238 1.689026685303670e-01 3.355646529249925e+01 5.959150426631464e+01 0 0 0 # H2 +8434 1710 1 -0.8476 2.823078047344087e+01 1.825650147430567e+01 6.739494229607094e+01 0 0 0 # O +8435 1710 2 0.4238 2.860067712386070e+01 1.851643794678740e+01 6.828690794070982e+01 0 0 0 # H1 +8436 1710 3 0.4238 2.839438101901859e+01 1.899314286960380e+01 6.673875061016513e+01 0 0 0 # H2 +8437 1711 1 -0.8476 2.084356655766997e+01 2.115597339128739e+01 4.817652958088672e+01 0 0 0 # O +8438 1711 2 0.4238 2.030590419650733e+01 2.040879403257567e+01 4.778584375802863e+01 0 0 0 # H1 +8439 1711 3 0.4238 2.116834114449975e+01 2.175223175112762e+01 4.744236975094924e+01 0 0 0 # H2 +8440 1712 1 -0.8476 4.554506520778991e+00 2.675344569138009e+01 5.713861907227700e+01 0 0 0 # O +8441 1712 2 0.4238 4.560572748734387e+00 2.576608747384259e+01 5.729698622858427e+01 0 0 0 # H1 +8442 1712 3 0.4238 5.418112840239977e+00 2.702856076199680e+01 5.671613945482424e+01 0 0 0 # H2 +8443 1713 1 -0.8476 2.411170719528626e+01 2.040819023526824e+01 2.507127167300244e+01 0 0 0 # O +8444 1713 2 0.4238 2.351666931012878e+01 2.121140392778663e+01 2.509903697028567e+01 0 0 0 # H1 +8445 1713 3 0.4238 2.355479898064464e+01 1.957900125817988e+01 2.511914763702852e+01 0 0 0 # H2 +8446 1714 1 -0.8476 1.576012985381057e+01 3.573637312569376e+01 4.166018676592046e+01 0 0 0 # O +8447 1714 2 0.4238 1.522459239013801e+01 3.654089507876576e+01 4.140340455764062e+01 0 0 0 # H1 +8448 1714 3 0.4238 1.593281357618994e+01 3.517804076087697e+01 4.084874462013941e+01 0 0 0 # H2 +8449 1715 1 -0.8476 2.444553337537157e+01 3.950595882347380e+00 2.470317712139309e+01 0 0 0 # O +8450 1715 2 0.4238 2.470487281399430e+01 3.991444837431778e+00 2.566809558230555e+01 0 0 0 # H1 +8451 1715 3 0.4238 2.408245854393826e+01 4.837569818563478e+00 2.441778770855395e+01 0 0 0 # H2 +8452 1716 1 -0.8476 9.730481011483096e+00 2.105153212203092e+01 3.764702151836043e+01 0 0 0 # O +8453 1716 2 0.4238 9.398842627675036e+00 2.056978898522685e+01 3.845815206510267e+01 0 0 0 # H1 +8454 1716 3 0.4238 1.067858999250399e+01 2.133456530244460e+01 3.779184834061514e+01 0 0 0 # H2 +8455 1717 1 -0.8476 1.914596463706776e+01 3.070988320935013e+01 6.740589021082431e+01 0 0 0 # O +8456 1717 2 0.4238 1.943922493139544e+01 3.058117927260495e+01 6.835321635915614e+01 0 0 0 # H1 +8457 1717 3 0.4238 1.994920337522723e+01 3.076296973470685e+01 6.681260909432365e+01 0 0 0 # H2 +8458 1718 1 -0.8476 1.016046038552920e-01 1.402134609691360e+01 7.007044798765803e+01 0 0 0 # O +8459 1718 2 0.4238 6.984289521819705e-01 1.482337370921102e+01 7.004708966678945e+01 0 0 0 # H1 +8460 1718 3 0.4238 6.396481288318551e-01 1.321227175432322e+01 7.030688206889680e+01 0 0 0 # H2 +8461 1719 1 -0.8476 2.733101887857903e+01 2.149740469856544e+01 4.951544037740153e+01 0 0 0 # O +8462 1719 2 0.4238 2.668685442561890e+01 2.073695954970760e+01 4.943316917647994e+01 0 0 0 # H1 +8463 1719 3 0.4238 2.685712839193706e+01 2.229729638031471e+01 4.988367171573471e+01 0 0 0 # H2 +8464 1720 1 -0.8476 2.530209179891604e+01 5.756161533323836e+00 4.857549813528585e+01 0 0 0 # O +8465 1720 2 0.4238 2.452141240219050e+01 6.293062518417321e+00 4.825570109548394e+01 0 0 0 # H1 +8466 1720 3 0.4238 2.544624414199958e+01 4.979631135491341e+00 4.796213545621548e+01 0 0 0 # H2 +8467 1721 1 -0.8476 1.928541671333591e+01 1.329491731874825e+01 5.234636448119263e+01 0 0 0 # O +8468 1721 2 0.4238 2.022678966978056e+01 1.296516778629114e+01 5.227512259755618e+01 0 0 0 # H1 +8469 1721 3 0.4238 1.892535215970479e+01 1.308156816207887e+01 5.325456537092988e+01 0 0 0 # H2 +8470 1722 1 -0.8476 2.601358076538562e+01 1.827422495102847e+01 4.826427347968626e+01 0 0 0 # O +8471 1722 2 0.4238 2.558230809697530e+01 1.882730736345113e+01 4.755146429323040e+01 0 0 0 # H1 +8472 1722 3 0.4238 2.700724271320335e+01 1.830846521743027e+01 4.815723731459833e+01 0 0 0 # H2 +8473 1723 1 -0.8476 5.445201127346141e+00 4.595435552247627e+00 5.842792328543865e+01 0 0 0 # O +8474 1723 2 0.4238 5.693584500679837e+00 3.635839563933512e+00 5.856011431546161e+01 0 0 0 # H1 +8475 1723 3 0.4238 6.113565192715728e+00 5.179266523066907e+00 5.888881817392244e+01 0 0 0 # H2 +8476 1724 1 -0.8476 1.936732747741194e+01 3.431477619555649e+01 3.949390986067450e+01 0 0 0 # O +8477 1724 2 0.4238 1.966229645606463e+01 3.446847524682413e+01 3.855084939807267e+01 0 0 0 # H1 +8478 1724 3 0.4238 1.934529547554421e+01 3.518695446621125e+01 3.998259471443401e+01 0 0 0 # H2 +8479 1725 1 -0.8476 3.508309730841464e+01 8.359099896361119e+00 6.374272858599428e+01 0 0 0 # O +8480 1725 2 0.4238 3.508397636356647e+01 7.557687281558560e+00 6.314462301624234e+01 0 0 0 # H1 +8481 1725 3 0.4238 3.584868385110165e+01 8.955622114233842e+00 6.350183086684272e+01 0 0 0 # H2 +8482 1726 1 -0.8476 1.283054488413392e+01 6.601279990967266e+00 5.060064458500344e+01 0 0 0 # O +8483 1726 2 0.4238 1.192135067009365e+01 6.350608567456590e+00 5.093309448273605e+01 0 0 0 # H1 +8484 1726 3 0.4238 1.274596261737537e+01 7.075466525779252e+00 4.972429637590170e+01 0 0 0 # H2 +8485 1727 1 -0.8476 3.182049686617018e-01 1.843554049919399e+01 2.905718291368843e+01 1 0 0 # O +8486 1727 2 0.4238 3.656032570208213e+01 1.878254748324259e+01 2.991107659666897e+01 0 0 0 # H1 +8487 1727 3 0.4238 1.416347206595282e-01 1.745386398598115e+01 2.898557771989996e+01 1 0 0 # H2 +8488 1728 1 -0.8476 1.252826563311745e+01 2.888246775189552e+01 2.487704331601753e+01 0 0 0 # O +8489 1728 2 0.4238 1.332807886427358e+01 2.943948546631228e+01 2.465338447701649e+01 0 0 0 # H1 +8490 1728 3 0.4238 1.171177362010932e+01 2.945976084243425e+01 2.488520995715178e+01 0 0 0 # H2 +8491 1729 1 -0.8476 2.709489536516817e+01 1.735542889962695e+01 5.961971010188559e+01 0 0 0 # O +8492 1729 2 0.4238 2.788440708414637e+01 1.740871185865694e+01 5.900829749034053e+01 0 0 0 # H1 +8493 1729 3 0.4238 2.650460261031707e+01 1.659947250601976e+01 5.933673023927667e+01 0 0 0 # H2 +8494 1730 1 -0.8476 1.725875068661339e+01 1.321509099478745e+01 4.505795549130752e+01 0 0 0 # O +8495 1730 2 0.4238 1.673955881002800e+01 1.376463414932663e+01 4.440340577760507e+01 0 0 0 # H1 +8496 1730 3 0.4238 1.777866357559514e+01 1.251566927959004e+01 4.456755457220694e+01 0 0 0 # H2 +8497 1731 1 -0.8476 3.231072291191006e+01 1.222427392457200e+01 2.510071461362858e+01 0 0 0 # O +8498 1731 2 0.4238 3.175199169687056e+01 1.292785813416736e+01 2.466164525891430e+01 0 0 0 # H1 +8499 1731 3 0.4238 3.310229753836112e+01 1.265168682041643e+01 2.553743080705226e+01 0 0 0 # H2 +8500 1732 1 -0.8476 4.386197462727136e+00 6.516127506412007e+00 3.933890096840777e+01 0 0 0 # O +8501 1732 2 0.4238 4.075121965541070e+00 6.983739549484303e+00 3.851151699255389e+01 0 0 0 # H1 +8502 1732 3 0.4238 4.681186537544193e+00 5.589207004408491e+00 3.910696766365670e+01 0 0 0 # H2 +8503 1733 1 -0.8476 2.493347234468148e+01 3.862257915786123e+00 5.066684609668037e+01 0 0 0 # O +8504 1733 2 0.4238 2.512308101346809e+01 4.524361057339527e+00 4.994182112529545e+01 0 0 0 # H1 +8505 1733 3 0.4238 2.544226798138766e+01 4.114478274637790e+00 5.148995308684935e+01 0 0 0 # H2 +8506 1734 1 -0.8476 1.542304612488500e+01 3.306821587757740e+01 5.368911031874698e+01 0 0 0 # O +8507 1734 2 0.4238 1.602048656392908e+01 3.286971007484135e+01 5.446606173478651e+01 0 0 0 # H1 +8508 1734 3 0.4238 1.458299401672942e+01 3.350072703121017e+01 5.401658503596551e+01 0 0 0 # H2 +8509 1735 1 -0.8476 2.653975862688601e+01 3.167505738024329e+01 6.557907109976524e+01 0 0 0 # O +8510 1735 2 0.4238 2.584618826214830e+01 3.231874657398149e+01 6.525562469881238e+01 0 0 0 # H1 +8511 1735 3 0.4238 2.629732966955840e+01 3.074965917867462e+01 6.528776443805953e+01 0 0 0 # H2 +8512 1736 1 -0.8476 9.930374374687103e+00 4.420629629126339e+00 7.019219536517063e+01 0 0 0 # O +8513 1736 2 0.4238 9.533824461928042e+00 3.514814203241196e+00 7.034132553346321e+01 0 0 0 # H1 +8514 1736 3 0.4238 9.211805694060290e+00 5.113333937663918e+00 7.025394499654681e+01 0 0 0 # H2 +8515 1737 1 -0.8476 1.722388461389287e+01 3.610743205202237e+01 2.969111365557163e+01 0 0 0 # O +8516 1737 2 0.4238 1.734870468445352e+01 3.768122657475896e-01 2.927213746153000e+01 0 1 0 # H1 +8517 1737 3 0.4238 1.635712694900932e+01 3.571421865157245e+01 2.938434407120793e+01 0 0 0 # H2 +8518 1738 1 -0.8476 1.279487257915591e+00 1.555844211149835e+01 3.514947472770727e+01 0 0 0 # O +8519 1738 2 0.4238 1.214744695360582e+00 1.620821861672686e+01 3.439211614109563e+01 0 0 0 # H1 +8520 1738 3 0.4238 2.095775384441868e+00 1.499242803980314e+01 3.503417122391842e+01 0 0 0 # H2 +8521 1739 1 -0.8476 2.109984070501119e+01 8.682157678177250e+00 2.775048353439183e+01 0 0 0 # O +8522 1739 2 0.4238 2.179386725791329e+01 9.028293601513019e+00 2.838176023776313e+01 0 0 0 # H1 +8523 1739 3 0.4238 2.062880910298333e+01 7.904453143100544e+00 2.816677441009959e+01 0 0 0 # H2 +8524 1740 1 -0.8476 6.092685885195118e+00 1.648402011808429e+01 5.553196349343077e+01 0 0 0 # O +8525 1740 2 0.4238 6.546008534320132e+00 1.733397526937220e+01 5.580041837508259e+01 0 0 0 # H1 +8526 1740 3 0.4238 5.208613147478427e+00 1.669509082703511e+01 5.511500095844956e+01 0 0 0 # H2 +8527 1741 1 -0.8476 1.574081025607576e+01 7.659160727722367e+00 3.835837578963589e+01 0 0 0 # O +8528 1741 2 0.4238 1.527986087059819e+01 7.187065614073615e+00 3.760694708784114e+01 0 0 0 # H1 +8529 1741 3 0.4238 1.615491947329409e+01 8.503198969464822e+00 3.801763214856814e+01 0 0 0 # H2 +8530 1742 1 -0.8476 1.840150020329943e+01 3.380897658436204e+01 5.249997015327923e+01 0 0 0 # O +8531 1742 2 0.4238 1.912300911045667e+01 3.434306551221130e+01 5.205932625059796e+01 0 0 0 # H1 +8532 1742 3 0.4238 1.755838303249753e+01 3.388466812782712e+01 5.196760058296400e+01 0 0 0 # H2 +8533 1743 1 -0.8476 2.049263604561173e+01 2.304573558299876e+01 5.193542553906110e+01 0 0 0 # O +8534 1743 2 0.4238 1.991068880215363e+01 2.273887693173004e+01 5.268853137505529e+01 0 0 0 # H1 +8535 1743 3 0.4238 2.008536243498828e+01 2.276855556511991e+01 5.106519989715492e+01 0 0 0 # H2 +8536 1744 1 -0.8476 4.476207517966324e+00 2.140942020345195e+01 5.844593101610803e+01 0 0 0 # O +8537 1744 2 0.4238 3.715243139297901e+00 2.108695949443970e+01 5.900891009240471e+01 0 0 0 # H1 +8538 1744 3 0.4238 5.054061996198489e+00 2.063415179436953e+01 5.819090899996707e+01 0 0 0 # H2 +8539 1745 1 -0.8476 2.934221525882856e+00 1.659451418617706e+01 2.762637582379825e+01 0 0 0 # O +8540 1745 2 0.4238 1.937724218972649e+00 1.653374456618561e+01 2.768376389187441e+01 0 0 0 # H1 +8541 1745 3 0.4238 3.331154765178280e+00 1.642160628676182e+01 2.852778587358976e+01 0 0 0 # H2 +8542 1746 1 -0.8476 2.487188512378390e+01 8.453161000176197e+00 2.785419357038048e+01 0 0 0 # O +8543 1746 2 0.4238 2.571180556462053e+01 7.936851117376746e+00 2.802137899792437e+01 0 0 0 # H1 +8544 1746 3 0.4238 2.434072175627047e+01 8.002339701088433e+00 2.713682418203478e+01 0 0 0 # H2 +8545 1747 1 -0.8476 1.206101255506739e+01 1.791303878749927e+01 2.874822875761505e+01 0 0 0 # O +8546 1747 2 0.4238 1.162263421065530e+01 1.765668836253275e+01 2.960968224057180e+01 0 0 0 # H1 +8547 1747 3 0.4238 1.189402987873869e+01 1.888174644324198e+01 2.856461101014569e+01 0 0 0 # H2 +8548 1748 1 -0.8476 2.340081750385317e+01 2.688339221934204e+01 3.633972911380525e+01 0 0 0 # O +8549 1748 2 0.4238 2.275391046834775e+01 2.634581868898035e+01 3.688057954774197e+01 0 0 0 # H1 +8550 1748 3 0.4238 2.349564620696813e+01 2.647561769130034e+01 3.543158779501190e+01 0 0 0 # H2 +8551 1749 1 -0.8476 9.913354210434788e+00 2.924914082187165e+01 5.928945147758890e+01 0 0 0 # O +8552 1749 2 0.4238 1.042309373556924e+01 2.839906492422487e+01 5.942185165695511e+01 0 0 0 # H1 +8553 1749 3 0.4238 9.812643642240694e+00 2.942841733385855e+01 5.831082461553523e+01 0 0 0 # H2 +8554 1750 1 -0.8476 3.575590443270285e+01 3.467734434294383e+01 6.387724005183122e+01 0 0 0 # O +8555 1750 2 0.4238 3.544561749809461e+01 3.555856263037909e+01 6.423384846168290e+01 0 0 0 # H1 +8556 1750 3 0.4238 3.498066926603661e+01 3.404798774858507e+01 6.382325930640855e+01 0 0 0 # H2 +8557 1751 1 -0.8476 3.098891784689039e+01 3.567104478901598e+00 5.347531206909827e+01 0 0 0 # O +8558 1751 2 0.4238 3.032690745244028e+01 3.301880281129223e+00 5.417630533921812e+01 0 0 0 # H1 +8559 1751 3 0.4238 3.050306811915838e+01 3.859410327659384e+00 5.265160062907022e+01 0 0 0 # H2 +8560 1752 1 -0.8476 8.862449735905592e+00 7.837420632745345e+00 6.253627371589124e+01 0 0 0 # O +8561 1752 2 0.4238 9.546483730361334e+00 7.214523717548534e+00 6.215668164146530e+01 0 0 0 # H1 +8562 1752 3 0.4238 7.961918247495162e+00 7.609057183538853e+00 6.216629211244840e+01 0 0 0 # H2 +8563 1753 1 -0.8476 1.076472505498154e+01 3.201762702617228e+01 5.762405352437305e+01 0 0 0 # O +8564 1753 2 0.4238 1.175874458706794e+01 3.206647312606442e+01 5.772168774267858e+01 0 0 0 # H1 +8565 1753 3 0.4238 1.052101789515232e+01 3.120183176824650e+01 5.709957461397919e+01 0 0 0 # H2 +8566 1754 1 -0.8476 2.759397684897214e+01 3.658710825777906e+01 5.942973315494009e+01 0 0 0 # O +8567 1754 2 0.4238 2.856421495111076e+01 6.668248685139624e-02 5.921380197943255e+01 0 1 0 # H1 +8568 1754 3 0.4238 2.706462951156357e+01 3.656133469091144e+01 5.858172352300456e+01 0 0 0 # H2 +8569 1755 1 -0.8476 3.261888836872131e+01 2.494042039676570e+01 2.513473736463297e+01 0 0 0 # O +8570 1755 2 0.4238 3.341770603779080e+01 2.554092394033040e+01 2.517050092222171e+01 0 0 0 # H1 +8571 1755 3 0.4238 3.179814854087879e+01 2.548705294553108e+01 2.496868859220895e+01 0 0 0 # H2 +8572 1756 1 -0.8476 3.112308678318085e+01 5.304128556107934e+00 4.423666191576584e+01 0 0 0 # O +8573 1756 2 0.4238 3.122719773129266e+01 6.201938421502356e+00 4.466455383093459e+01 0 0 0 # H1 +8574 1756 3 0.4238 3.147039226367410e+01 5.339225510355133e+00 4.329957054355463e+01 0 0 0 # H2 +8575 1757 1 -0.8476 3.278695667970673e+01 1.456809583636504e+01 5.846680014033199e+01 0 0 0 # O +8576 1757 2 0.4238 3.311313260018148e+01 1.381394001942745e+01 5.789684268153961e+01 0 0 0 # H1 +8577 1757 3 0.4238 3.209590928960117e+01 1.508949539784574e+01 5.796621125821501e+01 0 0 0 # H2 +8578 1758 1 -0.8476 3.245744227686597e+01 2.915809618337530e+01 6.664651768749272e+01 0 0 0 # O +8579 1758 2 0.4238 3.146087550444393e+01 2.923051897725216e+01 6.660648446993868e+01 0 0 0 # H1 +8580 1758 3 0.4238 3.286692522488354e+01 3.000983646370045e+01 6.631963045585252e+01 0 0 0 # H2 +8581 1759 1 -0.8476 3.047523230060750e+01 1.815019957301696e+01 2.507043772227313e+01 0 0 0 # O +8582 1759 2 0.4238 3.132823350742222e+01 1.823012281548015e+01 2.455469123465303e+01 0 0 0 # H1 +8583 1759 3 0.4238 3.001971184102867e+01 1.729293466947574e+01 2.483045601485023e+01 0 0 0 # H2 +8584 1760 1 -0.8476 1.866436075785796e+01 1.998301098384480e+01 7.024409382720235e+01 0 0 0 # O +8585 1760 2 0.4238 1.935379681333232e+01 1.931064475918196e+01 6.997465959649091e+01 0 0 0 # H1 +8586 1760 3 0.4238 1.776521765924036e+01 1.968531136222211e+01 6.992329818898897e+01 0 0 0 # H2 +8587 1761 1 -0.8476 2.934517046064156e+00 2.105639026848297e+01 3.289740905566254e+01 0 0 0 # O +8588 1761 2 0.4238 2.704382675143914e+00 2.074068159968577e+01 3.197688776879891e+01 0 0 0 # H1 +8589 1761 3 0.4238 3.825013467492726e+00 2.151107426978868e+01 3.288092236300488e+01 0 0 0 # H2 +8590 1762 1 -0.8476 1.403905257400635e+01 3.396314651763033e+01 4.769682697431389e+01 0 0 0 # O +8591 1762 2 0.4238 1.487640759842183e+01 3.342901418727818e+01 4.758049792691471e+01 0 0 0 # H1 +8592 1762 3 0.4238 1.415551095318109e+01 3.486182428324297e+01 4.727396890347358e+01 0 0 0 # H2 +8593 1763 1 -0.8476 2.074566539261729e+01 5.007601288056822e+00 3.462526923757063e+01 0 0 0 # O +8594 1763 2 0.4238 2.043372041526550e+01 4.110433183339057e+00 3.431258257006828e+01 0 0 0 # H1 +8595 1763 3 0.4238 2.014645913286212e+01 5.716869975821314e+00 3.425394321620889e+01 0 0 0 # H2 +8596 1764 1 -0.8476 1.769359517104629e+01 2.656585854040192e+01 3.416716275590385e+01 0 0 0 # O +8597 1764 2 0.4238 1.721225025242482e+01 2.616359339688595e+01 3.338839253804198e+01 0 0 0 # H1 +8598 1764 3 0.4238 1.867115457395863e+01 2.661920140128745e+01 3.396338498439673e+01 0 0 0 # H2 +8599 1765 1 -0.8476 1.874809484447287e+01 1.936949268332631e+01 4.769257501422885e+01 0 0 0 # O +8600 1765 2 0.4238 1.841776120237886e+01 1.845705585844032e+01 4.793409476118181e+01 0 0 0 # H1 +8601 1765 3 0.4238 1.875320715647126e+01 1.946956899826876e+01 4.669761187007999e+01 0 0 0 # H2 +8602 1766 1 -0.8476 5.040639453109040e+00 1.435128831621206e+01 6.772298116340616e+01 0 0 0 # O +8603 1766 2 0.4238 5.264087747792058e+00 1.522253884115425e+01 6.728596103354420e+01 0 0 0 # H1 +8604 1766 3 0.4238 5.661990629945483e+00 1.364218671996387e+01 6.738967822523784e+01 0 0 0 # H2 +8605 1767 1 -0.8476 1.172464867352287e+01 2.265959673315147e+01 5.741950457615124e+01 0 0 0 # O +8606 1767 2 0.4238 1.091693309790513e+01 2.255588416110335e+01 5.683913195088849e+01 0 0 0 # H1 +8607 1767 3 0.4238 1.251290753662713e+01 2.290121484933581e+01 5.685358772756285e+01 0 0 0 # H2 +8608 1768 1 -0.8476 3.512862786416676e+01 2.464797640395189e+01 6.970316606482240e+01 0 0 0 # O +8609 1768 2 0.4238 3.561308494169801e+01 2.549245831288886e+01 6.993151858048975e+01 0 0 0 # H1 +8610 1768 3 0.4238 3.537915132774582e+01 2.393305659827988e+01 7.035594542126157e+01 0 0 0 # H2 +8611 1769 1 -0.8476 1.651578699131792e+01 3.483816910951200e+01 3.573091426251999e+01 0 0 0 # O +8612 1769 2 0.4238 1.599684778351392e+01 3.546471427223084e+01 3.631240928719237e+01 0 0 0 # H1 +8613 1769 3 0.4238 1.592366413997302e+01 3.408732000609981e+01 3.543832349256051e+01 0 0 0 # H2 +8614 1770 1 -0.8476 2.973248006975415e+01 2.290707873396935e+00 6.564576314513694e+01 0 0 0 # O +8615 1770 2 0.4238 2.962305547831586e+01 2.692056168811403e+00 6.473640126797781e+01 0 0 0 # H1 +8616 1770 3 0.4238 2.908804143597866e+01 2.719312486825881e+00 6.627900097433724e+01 0 0 0 # H2 +8617 1771 1 -0.8476 1.806663657113807e+01 1.255387023737059e+01 5.488501710665928e+01 0 0 0 # O +8618 1771 2 0.4238 1.760033762130852e+01 1.343142367525403e+01 5.499663457936143e+01 0 0 0 # H1 +8619 1771 3 0.4238 1.861085882133073e+01 1.235943718793220e+01 5.570111216007982e+01 0 0 0 # H2 +8620 1772 1 -0.8476 1.566489165741945e+00 1.438562180269026e+01 4.857496450207534e+01 0 0 0 # O +8621 1772 2 0.4238 9.103344723473489e-01 1.450315715049889e+01 4.932037691638114e+01 0 0 0 # H1 +8622 1772 3 0.4238 2.478464215394835e+00 1.423105053883373e+01 4.895496771112261e+01 0 0 0 # H2 +8623 1773 1 -0.8476 3.252000615068961e+01 8.002280515446214e+00 3.288472932948026e+01 0 0 0 # O +8624 1773 2 0.4238 3.254469183603420e+01 7.921234501774958e+00 3.188832811131435e+01 0 0 0 # H1 +8625 1773 3 0.4238 3.323955828420223e+01 8.627872464137580e+00 3.318618025843595e+01 0 0 0 # H2 +8626 1774 1 -0.8476 3.136383355204003e+01 6.525715588306770e+00 3.509291000994872e+01 0 0 0 # O +8627 1774 2 0.4238 3.142740633282196e+01 6.682463218227391e+00 3.607849710079369e+01 0 0 0 # H1 +8628 1774 3 0.4238 3.178863509274922e+01 7.288875921861288e+00 3.460595704962272e+01 0 0 0 # H2 +8629 1775 1 -0.8476 6.802657492292728e+00 1.525545535513433e+01 5.208169964328040e+01 0 0 0 # O +8630 1775 2 0.4238 6.143519381869297e+00 1.600022753575235e+01 5.218583690288127e+01 0 0 0 # H1 +8631 1775 3 0.4238 6.608519794891635e+00 1.475400170274721e+01 5.123858161761260e+01 0 0 0 # H2 +8632 1776 1 -0.8476 3.305233018461401e+00 1.951639458232176e+01 6.706572567500405e+01 0 0 0 # O +8633 1776 2 0.4238 2.325247318373760e+00 1.942271049669891e+01 6.724135176664333e+01 0 0 0 # H1 +8634 1776 3 0.4238 3.453602695588227e+00 1.970069698464595e+01 6.609412273909048e+01 0 0 0 # H2 +8635 1777 1 -0.8476 2.222998291912099e+01 2.587624495569007e+01 4.698582631842194e+01 0 0 0 # O +8636 1777 2 0.4238 2.200138232387209e+01 2.676220939155337e+01 4.738931363062272e+01 0 0 0 # H1 +8637 1777 3 0.4238 2.251102625956223e+01 2.600562898216974e+01 4.603489643884579e+01 0 0 0 # H2 +8638 1778 1 -0.8476 4.448451353519177e-01 2.631608190382558e+01 4.558497050639199e+01 1 0 0 # O +8639 1778 2 0.4238 4.279559591947423e-01 2.535388480423589e+01 4.531315322933702e+01 1 0 0 # H1 +8640 1778 3 0.4238 3.615216060420742e+01 2.660729095774731e+01 4.583766926541450e+01 0 0 0 # H2 +8641 1779 1 -0.8476 2.515556928437512e+01 2.001592805791978e+01 5.449054913745854e+01 0 0 0 # O +8642 1779 2 0.4238 2.502334480758950e+01 1.914784925580089e+01 5.401206287274015e+01 0 0 0 # H1 +8643 1779 3 0.4238 2.485039669910800e+01 1.992391901032667e+01 5.543838733593660e+01 0 0 0 # H2 +8644 1780 1 -0.8476 1.367065341964273e+01 1.136778056362439e+01 6.076475170538358e+01 0 0 0 # O +8645 1780 2 0.4238 1.330715611767632e+01 1.210756085325578e+01 6.133095667367559e+01 0 0 0 # H1 +8646 1780 3 0.4238 1.458136248721294e+01 1.111481573161246e+01 6.109126512665012e+01 0 0 0 # H2 +8647 1781 1 -0.8476 1.566957054280883e+01 2.967203323925828e+00 6.119609384611539e+01 0 0 0 # O +8648 1781 2 0.4238 1.583886015243526e+01 3.197250574241409e+00 6.215443226224990e+01 0 0 0 # H1 +8649 1781 3 0.4238 1.600869995285014e+01 3.704225125020555e+00 6.061147146122898e+01 0 0 0 # H2 +8650 1782 1 -0.8476 3.648275099739153e+01 3.276057149782152e+01 3.374582722182765e+01 0 0 0 # O +8651 1782 2 0.4238 3.643447984524211e-01 3.217965428464962e+01 3.437892072925583e+01 1 0 0 # H1 +8652 1782 3 0.4238 3.659682352294951e+01 3.241835122841771e+01 3.281316117357992e+01 0 0 0 # H2 +8653 1783 1 -0.8476 2.260687892171823e+01 2.766145697375331e+00 4.992111883041044e+01 0 0 0 # O +8654 1783 2 0.4238 2.265249418781711e+01 2.638812939417845e+00 4.893031166062521e+01 0 0 0 # H1 +8655 1783 3 0.4238 2.345538011210012e+01 3.186523284008539e+00 5.024255567659415e+01 0 0 0 # H2 +8656 1784 1 -0.8476 3.620149972716759e+01 1.788155087183620e+01 6.551182614578639e+01 0 0 0 # O +8657 1784 2 0.4238 3.537649937030845e+01 1.776240934085692e+01 6.495940156037581e+01 0 0 0 # H1 +8658 1784 3 0.4238 3.702398488826273e-01 1.792927321731067e+01 6.491204180875482e+01 1 0 0 # H2 +8659 1785 1 -0.8476 2.461956630719255e+01 5.094368638469715e+00 6.764107073592129e+01 0 0 0 # O +8660 1785 2 0.4238 2.533390065936811e+01 4.426161052427321e+00 6.743318065942123e+01 0 0 0 # H1 +8661 1785 3 0.4238 2.374859275105569e+01 4.779390868241232e+00 6.726399342736177e+01 0 0 0 # H2 +8662 1786 1 -0.8476 3.635581504171009e+01 3.862716233900011e+00 2.518717518559033e+01 0 0 0 # O +8663 1786 2 0.4238 5.489877083783773e-01 3.308366023205420e+00 2.506434470860551e+01 1 0 0 # H1 +8664 1786 3 0.4238 3.607627281602539e+01 3.836211894340595e+00 2.614693911328011e+01 0 0 0 # H2 +8665 1787 1 -0.8476 7.678268109953752e+00 1.119952685557918e+01 3.804568371578790e+01 0 0 0 # O +8666 1787 2 0.4238 7.664080820164316e+00 1.185440285421357e+01 3.880128239556996e+01 0 0 0 # H1 +8667 1787 3 0.4238 6.923431711655465e+00 1.055219992875582e+01 3.815143377825662e+01 0 0 0 # H2 +8668 1788 1 -0.8476 1.594106476931616e+01 2.914142528275717e+01 5.145645220429618e+01 0 0 0 # O +8669 1788 2 0.4238 1.664435288961933e+01 2.983336326472985e+01 5.129335453003799e+01 0 0 0 # H1 +8670 1788 3 0.4238 1.636322359217665e+01 2.832206115637255e+01 5.184428922836796e+01 0 0 0 # H2 +8671 1789 1 -0.8476 1.225014022239312e+01 2.765397982855281e+01 6.247178403154876e+01 0 0 0 # O +8672 1789 2 0.4238 1.238298024742366e+01 2.842853862195638e+01 6.309017339693630e+01 0 0 0 # H1 +8673 1789 3 0.4238 1.131802720313384e+01 2.730532033603776e+01 6.256973849988808e+01 0 0 0 # H2 +8674 1790 1 -0.8476 5.933864185775312e+00 1.126748928932496e+01 6.003371443395202e+01 0 0 0 # O +8675 1790 2 0.4238 5.463714727832119e+00 1.214094326290828e+01 5.990710140852051e+01 0 0 0 # H1 +8676 1790 3 0.4238 5.261873023289056e+00 1.055173265186206e+01 6.022375002524731e+01 0 0 0 # H2 +8677 1791 1 -0.8476 3.552661763852827e+01 2.237250913924938e+00 5.757942339997065e+01 0 0 0 # O +8678 1791 2 0.4238 3.581092513336889e+01 2.674142554230567e+00 5.672602539078999e+01 0 0 0 # H1 +8679 1791 3 0.4238 3.470728366502093e+01 1.687803081630713e+00 5.741574036131328e+01 0 0 0 # H2 +8680 1792 1 -0.8476 2.721252895365913e+01 2.711873699922564e+01 4.132123239734396e+01 0 0 0 # O +8681 1792 2 0.4238 2.778243441104457e+01 2.657959452065579e+01 4.070113048672716e+01 0 0 0 # H1 +8682 1792 3 0.4238 2.654628094421448e+01 2.764284030029979e+01 4.079073966562594e+01 0 0 0 # H2 +8683 1793 1 -0.8476 2.455972390999809e+01 1.109242266329831e+01 4.972865545704214e+01 0 0 0 # O +8684 1793 2 0.4238 2.413935613838040e+01 1.029545950427580e+01 5.016239948706377e+01 0 0 0 # H1 +8685 1793 3 0.4238 2.552895379817711e+01 1.090967003599771e+01 4.956376725184823e+01 0 0 0 # H2 +8686 1794 1 -0.8476 1.248449996372858e+01 1.603372600181672e+01 2.498273232733599e+01 0 0 0 # O +8687 1794 2 0.4238 1.158365803541722e+01 1.562742036669984e+01 2.482978533722094e+01 0 0 0 # H1 +8688 1794 3 0.4238 1.251154452692672e+01 1.694704998841859e+01 2.457640596397529e+01 0 0 0 # H2 +8689 1795 1 -0.8476 5.793503655491089e+00 2.390656681100948e+01 6.817702952134901e+01 0 0 0 # O +8690 1795 2 0.4238 5.083576644927470e+00 2.338952743623459e+01 6.769883799257124e+01 0 0 0 # H1 +8691 1795 3 0.4238 6.592315708743619e+00 2.332221410253480e+01 6.831994357043311e+01 0 0 0 # H2 +8692 1796 1 -0.8476 2.488958692472136e+01 1.515093999398630e+01 5.236499632654263e+01 0 0 0 # O +8693 1796 2 0.4238 2.586929772775439e+01 1.529926364388380e+01 5.223023709968773e+01 0 0 0 # H1 +8694 1796 3 0.4238 2.471416980930422e+01 1.417415515197292e+01 5.248793296670302e+01 0 0 0 # H2 +8695 1797 1 -0.8476 1.652526223591028e+01 9.271756295920362e+00 4.597233150741779e+01 0 0 0 # O +8696 1797 2 0.4238 1.582055281755830e+01 9.957755679074843e+00 4.615339121248160e+01 0 0 0 # H1 +8697 1797 3 0.4238 1.612006901586699e+01 8.498284476009248e+00 4.548493748705531e+01 0 0 0 # H2 +8698 1798 1 -0.8476 9.752094567629745e-01 5.629490760739936e+00 3.449053239559462e+01 0 0 0 # O +8699 1798 2 0.4238 6.700556115445703e-01 5.251823549701515e+00 3.536474164480276e+01 0 0 0 # H1 +8700 1798 3 0.4238 4.910218397697597e-01 6.485650101114741e+00 3.431012525197474e+01 0 0 0 # H2 +8701 1799 1 -0.8476 1.369191901314466e+01 1.006168351097994e+01 3.035220955492302e+01 0 0 0 # O +8702 1799 2 0.4238 1.443122634292873e+01 1.022105922940368e+01 2.969797927622067e+01 0 0 0 # H1 +8703 1799 3 0.4238 1.397075893715022e+01 1.038657329099748e+01 3.125591754523523e+01 0 0 0 # H2 +8704 1800 1 -0.8476 1.057591832101651e+01 5.800170911707122e+00 5.191385993310078e+01 0 0 0 # O +8705 1800 2 0.4238 1.067968304369851e+01 5.257150232188898e+00 5.274713938680388e+01 0 0 0 # H1 +8706 1800 3 0.4238 9.715678725702187e+00 6.308601904296642e+00 5.195231749321009e+01 0 0 0 # H2 +8707 1801 1 -0.8476 3.283197926848350e+01 1.571263499967008e+01 2.513839668569848e+01 0 0 0 # O +8708 1801 2 0.4238 3.201961031977815e+01 1.523334108070177e+01 2.480624121634255e+01 0 0 0 # H1 +8709 1801 3 0.4238 3.341947280567050e+01 1.507076862622981e+01 2.563119697519754e+01 0 0 0 # H2 +8710 1802 1 -0.8476 1.078861824251161e+01 2.299175399958999e+01 6.667398535930180e+01 0 0 0 # O +8711 1802 2 0.4238 1.169157349875904e+01 2.256203454116482e+01 6.667149166277841e+01 0 0 0 # H1 +8712 1802 3 0.4238 1.009234006063675e+01 2.230314688861474e+01 6.687649502903966e+01 0 0 0 # H2 +8713 1803 1 -0.8476 2.235090946749963e+01 2.277632152643669e+01 2.499248214406620e+01 0 0 0 # O +8714 1803 2 0.4238 2.146500577914617e+01 2.321132062427457e+01 2.515355249102563e+01 0 0 0 # H1 +8715 1803 3 0.4238 2.305459246190599e+01 2.347988731838463e+01 2.489339312594879e+01 0 0 0 # H2 +8716 1804 1 -0.8476 3.623199621372754e+01 9.754961528410224e+00 3.973581698049136e+01 0 0 0 # O +8717 1804 2 0.4238 3.568873673667890e+01 1.047526162905520e+01 3.930450490288726e+01 0 0 0 # H1 +8718 1804 3 0.4238 5.500599160216941e-01 1.006041706597059e+01 3.982457887888779e+01 1 0 0 # H2 +8719 1805 1 -0.8476 2.004670549148774e+01 1.484585154027250e+01 6.988145540862433e+01 0 0 0 # O +8720 1805 2 0.4238 2.086480409501671e+01 1.540584666575038e+01 7.001227338068233e+01 0 0 0 # H1 +8721 1805 3 0.4238 1.977040758505412e+01 1.487868289076191e+01 6.892094784732788e+01 0 0 0 # H2 +8722 1806 1 -0.8476 2.279644621881773e+01 3.561686322788517e+01 2.860921099109994e+01 0 0 0 # O +8723 1806 2 0.4238 2.261483245564767e+01 3.511321275374346e+01 2.945380903156211e+01 0 0 0 # H1 +8724 1806 3 0.4238 2.338886403410061e+01 3.507116054836884e+01 2.801655348225624e+01 0 0 0 # H2 +8725 1807 1 -0.8476 1.127750786590243e+01 1.309071379066564e+01 3.487600505739746e+01 0 0 0 # O +8726 1807 2 0.4238 1.060804041109663e+01 1.286084838229836e+01 3.416962808612836e+01 0 0 0 # H1 +8727 1807 3 0.4238 1.150107320290457e+01 1.227067093870800e+01 3.540282709856009e+01 0 0 0 # H2 +8728 1808 1 -0.8476 6.931553468721126e+00 2.442224732431555e+01 5.618451780480692e+01 0 0 0 # O +8729 1808 2 0.4238 6.086014879662847e+00 2.423520878644406e+01 5.668459211000369e+01 0 0 0 # H1 +8730 1808 3 0.4238 7.655320135032488e+00 2.381663528806191e+01 5.651525803679004e+01 0 0 0 # H2 +8731 1809 1 -0.8476 2.322967800858600e+00 1.103560550859538e+01 4.819973470015925e+01 0 0 0 # O +8732 1809 2 0.4238 3.150457648558370e+00 1.065127333732832e+01 4.860905431193060e+01 0 0 0 # H1 +8733 1809 3 0.4238 2.576518266647757e+00 1.170184725910781e+01 4.749843070008063e+01 0 0 0 # H2 +8734 1810 1 -0.8476 1.207159219997776e+01 1.665502764258931e+01 5.770491519671682e+01 0 0 0 # O +8735 1810 2 0.4238 1.237193687534976e+01 1.603090218697293e+01 5.698362910473951e+01 0 0 0 # H1 +8736 1810 3 0.4238 1.109393969235640e+01 1.683806280657722e+01 5.760153804287543e+01 0 0 0 # H2 +8737 1811 1 -0.8476 2.454450738868250e+01 2.822390967391998e+01 5.244582175928038e+01 0 0 0 # O +8738 1811 2 0.4238 2.528592138221448e+01 2.778074509526669e+01 5.194193322280179e+01 0 0 0 # H1 +8739 1811 3 0.4238 2.408664643573408e+01 2.755031512149201e+01 5.302601735992417e+01 0 0 0 # H2 +8740 1812 1 -0.8476 1.305061292006201e+01 2.951608770220114e+01 5.503925685672768e+01 0 0 0 # O +8741 1812 2 0.4238 1.209219631346708e+01 2.964488216688617e+01 5.529389920772278e+01 0 0 0 # H1 +8742 1812 3 0.4238 1.318764150837537e+01 2.981503887987014e+01 5.409488161857666e+01 0 0 0 # H2 +8743 1813 1 -0.8476 4.149739532056464e+00 1.814501713993726e+00 6.977163285190072e+01 0 0 0 # O +8744 1813 2 0.4238 3.692592412936771e+00 1.800584086345660e+00 6.888235448071073e+01 0 0 0 # H1 +8745 1813 3 0.4238 4.563661803293078e+00 2.712704524789251e+00 6.991959659776322e+01 0 0 0 # H2 +8746 1814 1 -0.8476 2.481710269767983e+01 2.083691866145980e+01 6.775452359054869e+01 0 0 0 # O +8747 1814 2 0.4238 2.489002424203099e+01 1.999636546967400e+01 6.721773126913855e+01 0 0 0 # H1 +8748 1814 3 0.4238 2.395828024951057e+01 2.129949602813010e+01 6.753443407375148e+01 0 0 0 # H2 +8749 1815 1 -0.8476 1.329350688256648e+01 1.651063029073207e+01 4.456013225795066e+01 0 0 0 # O +8750 1815 2 0.4238 1.399528258134580e+01 1.584701009082585e+01 4.481919270629348e+01 0 0 0 # H1 +8751 1815 3 0.4238 1.283452705265201e+01 1.620225124350902e+01 4.372692574603290e+01 0 0 0 # H2 +8752 1816 1 -0.8476 3.448802011147109e+01 7.167086235876843e+00 3.737604835772374e+01 0 0 0 # O +8753 1816 2 0.4238 3.350585943412121e+01 6.989629011594054e+00 3.731389886395994e+01 0 0 0 # H1 +8754 1816 3 0.4238 3.492497606184416e+01 6.440992037900209e+00 3.790694376482839e+01 0 0 0 # H2 +8755 1817 1 -0.8476 2.179039265920136e+00 2.710152739295642e+01 2.768932339183465e+01 0 0 0 # O +8756 1817 2 0.4238 1.234707579871707e+00 2.726534864549239e+01 2.797461881527551e+01 0 0 0 # H1 +8757 1817 3 0.4238 2.202683585025712e+00 2.691304566179388e+01 2.670753482139311e+01 0 0 0 # H2 +8758 1818 1 -0.8476 2.073528108487173e+01 3.270481029510444e+01 4.130473350252333e+01 0 0 0 # O +8759 1818 2 0.4238 2.025229411230572e+01 3.310711397538645e+01 4.052700055373165e+01 0 0 0 # H1 +8760 1818 3 0.4238 2.169973399671863e+01 3.296673808607853e+01 4.126983914800466e+01 0 0 0 # H2 +8761 1819 1 -0.8476 3.362586750257239e+01 1.463249313701499e+01 6.781766337293044e+01 0 0 0 # O +8762 1819 2 0.4238 3.454695068401879e+01 1.499110173204646e+01 6.766600987557601e+01 0 0 0 # H1 +8763 1819 3 0.4238 3.337736981883035e+01 1.402296128457923e+01 6.706485997569327e+01 0 0 0 # H2 +8764 1820 1 -0.8476 1.559505470943594e+01 3.152702552871819e+01 4.625139694264014e+01 0 0 0 # O +8765 1820 2 0.4238 1.628773704635208e+01 3.203456459835162e+01 4.573896306239514e+01 0 0 0 # H1 +8766 1820 3 0.4238 1.602623686536468e+01 3.106325622603959e+01 4.702534344457214e+01 0 0 0 # H2 +8767 1821 1 -0.8476 2.797885717809645e+01 3.321823225545964e+01 5.490956742722522e+01 0 0 0 # O +8768 1821 2 0.4238 2.856892625414923e+01 3.267946231982776e+01 5.430828658392279e+01 0 0 0 # H1 +8769 1821 3 0.4238 2.800718845106843e+01 3.417834352943347e+01 5.463140041295309e+01 0 0 0 # H2 +8770 1822 1 -0.8476 2.307080725672990e+01 1.722350304764033e+01 5.817538859167140e+01 0 0 0 # O +8771 1822 2 0.4238 2.293433752113921e+01 1.712767780765758e+01 5.916138389871863e+01 0 0 0 # H1 +8772 1822 3 0.4238 2.315030218128965e+01 1.631721765433089e+01 5.776027348484489e+01 0 0 0 # H2 +8773 1823 1 -0.8476 3.271499310400854e+01 7.710364910317102e+00 2.503864314311617e+01 0 0 0 # O +8774 1823 2 0.4238 3.330738544681049e+01 6.908090909713079e+00 2.511227039035097e+01 0 0 0 # H1 +8775 1823 3 0.4238 3.326905622102214e+01 8.515521338522319e+00 2.482714748103225e+01 0 0 0 # H2 +8776 1824 1 -0.8476 3.480882107574411e+01 7.436531011886527e+00 6.643972569855787e+01 0 0 0 # O +8777 1824 2 0.4238 3.564319985529335e+01 7.502467466375284e+00 6.698695294639461e+01 0 0 0 # H1 +8778 1824 3 0.4238 3.498164710928000e+01 7.798144226858454e+00 6.552355962811613e+01 0 0 0 # H2 +8779 1825 1 -0.8476 8.333308870207148e+00 2.886046704831362e+00 6.552681759730834e+01 0 0 0 # O +8780 1825 2 0.4238 8.522897231911307e+00 2.045141124441093e+00 6.603369752390438e+01 0 0 0 # H1 +8781 1825 3 0.4238 9.151794432460377e+00 3.460467374189501e+00 6.551607149640533e+01 0 0 0 # H2 +8782 1826 1 -0.8476 2.895811096344931e+01 3.040628933294556e+01 5.769398386444503e+01 0 0 0 # O +8783 1826 2 0.4238 2.848864630451866e+01 2.991533617876923e+01 5.842785106588936e+01 0 0 0 # H1 +8784 1826 3 0.4238 2.971525201992283e+01 2.984979366576743e+01 5.735186820291388e+01 0 0 0 # H2 +8785 1827 1 -0.8476 2.343453935367605e+01 9.287829255249694e+00 5.118126295368332e+01 0 0 0 # O +8786 1827 2 0.4238 2.254913171991883e+01 9.710998245515242e+00 5.137355057958911e+01 0 0 0 # H1 +8787 1827 3 0.4238 2.341450012184230e+01 8.329214978542510e+00 5.146525291596249e+01 0 0 0 # H2 +8788 1828 1 -0.8476 1.790120576212071e+01 3.496314370491942e+01 2.508403968077799e+01 0 0 0 # O +8789 1828 2 0.4238 1.878049944733203e+01 3.508794525814088e+01 2.462440894234279e+01 0 0 0 # H1 +8790 1828 3 0.4238 1.743319376881843e+01 3.584416023671181e+01 2.515308947088509e+01 0 0 0 # H2 +8791 1829 1 -0.8476 2.941476964417732e+01 2.048653338370431e+01 6.162684586809331e+01 0 0 0 # O +8792 1829 2 0.4238 3.015656261822059e+01 1.983511904798295e+01 6.146748535010224e+01 0 0 0 # H1 +8793 1829 3 0.4238 2.854325859094889e+01 1.999736867795483e+01 6.166119120853883e+01 0 0 0 # H2 +8794 1830 1 -0.8476 8.989321310496234e+00 2.276152098494336e+01 6.027365348048773e+01 0 0 0 # O +8795 1830 2 0.4238 8.204788675013788e+00 2.214558127012838e+01 6.034520788980208e+01 0 0 0 # H1 +8796 1830 3 0.4238 8.888239437621310e+00 2.350782948813233e+01 6.093152830908324e+01 0 0 0 # H2 +8797 1831 1 -0.8476 3.207017876838725e+01 3.219688081959234e+01 4.105727779131320e+01 0 0 0 # O +8798 1831 2 0.4238 3.206159294018507e+01 3.128370453065355e+01 4.146474382076140e+01 0 0 0 # H1 +8799 1831 3 0.4238 3.285026546671000e+01 3.271260598027208e+01 4.141151713936375e+01 0 0 0 # H2 +8800 1832 1 -0.8476 1.015500462425806e+00 2.942792747610853e+01 3.056495275360278e+01 0 0 0 # O +8801 1832 2 0.4238 1.962772993842782e+00 2.943560843463485e+01 3.024462642271805e+01 0 0 0 # H1 +8802 1832 3 0.4238 5.123971655983396e-01 2.869929839946901e+01 3.010021632823684e+01 0 0 0 # H2 +8803 1833 1 -0.8476 1.016945110329531e+01 3.452018005705057e+01 2.505262542160891e+01 0 0 0 # O +8804 1833 2 0.4238 9.445892236945916e+00 3.510204244262732e+01 2.468128739154846e+01 0 0 0 # H1 +8805 1833 3 0.4238 1.074537513672944e+01 3.505700156778009e+01 2.566917012709603e+01 0 0 0 # H2 +8806 1834 1 -0.8476 1.287921154517814e+01 3.178740362981140e+01 6.756909179495113e+01 0 0 0 # O +8807 1834 2 0.4238 1.267809757782153e+01 3.140829418907794e+01 6.847232067738099e+01 0 0 0 # H1 +8808 1834 3 0.4238 1.379214312811247e+01 3.149762900933169e+01 6.728172478111858e+01 0 0 0 # H2 +8809 1835 1 -0.8476 4.756130560649438e+00 1.436699144372036e+01 4.511554934369075e+01 0 0 0 # O +8810 1835 2 0.4238 5.489467908867575e+00 1.476404181291844e+01 4.566741938779241e+01 0 0 0 # H1 +8811 1835 3 0.4238 3.904888554002249e+00 1.486345777977205e+01 4.528555354734724e+01 0 0 0 # H2 +8812 1836 1 -0.8476 2.246928203963234e+01 2.444346557894457e+01 3.808746486284424e+01 0 0 0 # O +8813 1836 2 0.4238 2.199890499790251e+01 2.459668954768974e+01 3.895652243654390e+01 0 0 0 # H1 +8814 1836 3 0.4238 2.345467568242958e+01 2.455278430579368e+01 3.821800985693854e+01 0 0 0 # H2 +8815 1837 1 -0.8476 2.097260284519515e+01 2.420402989808387e+00 4.661618174697367e+01 0 0 0 # O +8816 1837 2 0.4238 2.019847473148300e+01 2.777778582381119e+00 4.713867727898129e+01 0 0 0 # H1 +8817 1837 3 0.4238 2.111630670745193e+01 2.986149044166593e+00 4.580422495650063e+01 0 0 0 # H2 +8818 1838 1 -0.8476 1.221988419871804e+01 1.456771924634783e+01 6.999286992095162e+01 0 0 0 # O +8819 1838 2 0.4238 1.285033069201455e+01 1.533790044418189e+01 7.008957228803153e+01 0 0 0 # H1 +8820 1838 3 0.4238 1.128416305243553e+01 1.488041646084586e+01 7.015608631780148e+01 0 0 0 # H2 +8821 1839 1 -0.8476 2.787510634610202e+01 6.054125560790226e+00 4.933881849434092e+01 0 0 0 # O +8822 1839 2 0.4238 2.805546544854279e+01 6.631442719237276e+00 5.013516558867047e+01 0 0 0 # H1 +8823 1839 3 0.4238 2.688778232610935e+01 5.948018208198400e+00 4.922081125378432e+01 0 0 0 # H2 +8824 1840 1 -0.8476 2.389082784360166e+00 1.695005138952011e+01 4.812879967696026e+01 0 0 0 # O +8825 1840 2 0.4238 2.285277288331781e+00 1.686386598269446e+01 4.713794665784458e+01 0 0 0 # H1 +8826 1840 3 0.4238 2.164726115867987e+00 1.607837609495339e+01 4.856450539743573e+01 0 0 0 # H2 +8827 1841 1 -0.8476 6.107436611038360e+00 2.068595049695394e+01 7.025266968811454e+01 0 0 0 # O +8828 1841 2 0.4238 5.216603056925980e+00 2.113847568524051e+01 7.029303883115990e+01 0 0 0 # H1 +8829 1841 3 0.4238 6.699086630160495e+00 2.117152822535880e+01 6.960911886852007e+01 0 0 0 # H2 +8830 1842 1 -0.8476 1.259091820450972e+01 1.005483014709378e+01 7.018979064562001e+01 0 0 0 # O +8831 1842 2 0.4238 1.321091181517455e+01 1.070184228787342e+01 7.063361091668023e+01 0 0 0 # H1 +8832 1842 3 0.4238 1.165363931856148e+01 1.039870367458002e+01 7.024682138883240e+01 0 0 0 # H2 +8833 1843 1 -0.8476 2.133700754629839e+01 8.600146372291171e+00 4.850077060373461e+01 0 0 0 # O +8834 1843 2 0.4238 2.090578214533273e+01 9.427700280749500e+00 4.886020406447225e+01 0 0 0 # H1 +8835 1843 3 0.4238 2.083908121713631e+01 7.796438928861726e+00 4.882652655796187e+01 0 0 0 # H2 +8836 1844 1 -0.8476 6.280060901856913e+00 1.385986887753821e+01 2.590183542232291e+01 0 0 0 # O +8837 1844 2 0.4238 6.844216462216928e+00 1.313435651471613e+01 2.550768630437373e+01 0 0 0 # H1 +8838 1844 3 0.4238 6.820602646243893e+00 1.469762732368839e+01 2.597909223554151e+01 0 0 0 # H2 +8839 1845 1 -0.8476 3.312806809492304e+01 2.470872257621241e+01 4.983523400846315e+01 0 0 0 # O +8840 1845 2 0.4238 3.346573444857566e+01 2.467211172156598e+01 4.889468401220563e+01 0 0 0 # H1 +8841 1845 3 0.4238 3.373318580995891e+01 2.417676364359259e+01 5.042755609994552e+01 0 0 0 # H2 +8842 1846 1 -0.8476 1.326735707845432e+01 3.485830891332230e+01 4.305283378666578e+01 0 0 0 # O +8843 1846 2 0.4238 1.410891695405207e+01 3.537144666768025e+01 4.288413330157726e+01 0 0 0 # H1 +8844 1846 3 0.4238 1.252504992806058e+01 3.549490781911339e+01 4.326191548021120e+01 0 0 0 # H2 +8845 1847 1 -0.8476 2.817483808029988e+01 4.535171498358750e+00 4.726181823423106e+01 0 0 0 # O +8846 1847 2 0.4238 2.744217146394090e+01 3.854629808741038e+00 4.726929176352865e+01 0 0 0 # H1 +8847 1847 3 0.4238 2.800639581988655e+01 5.214127276635026e+00 4.797640865441537e+01 0 0 0 # H2 +8848 1848 1 -0.8476 3.445352101975675e+01 1.354301603336512e+01 4.040953505024491e+01 0 0 0 # O +8849 1848 2 0.4238 3.380556741483851e+01 1.399653008340349e+01 4.102147807633685e+01 0 0 0 # H1 +8850 1848 3 0.4238 3.396973353156232e+01 1.286720291550144e+01 3.985346002937034e+01 0 0 0 # H2 +8851 1849 1 -0.8476 1.836051619592758e+01 1.105818840139461e+01 6.781528192134836e+01 0 0 0 # O +8852 1849 2 0.4238 1.928582903715209e+01 1.143028536607811e+01 6.774225364203907e+01 0 0 0 # H1 +8853 1849 3 0.4238 1.793444483131310e+01 1.138735895729958e+01 6.865795805737663e+01 0 0 0 # H2 +8854 1850 1 -0.8476 3.476077158007382e+01 2.340714540937066e+01 5.128383432512644e+01 0 0 0 # O +8855 1850 2 0.4238 3.530414440106993e+01 2.376506789029257e+01 5.204319635191109e+01 0 0 0 # H1 +8856 1850 3 0.4238 3.479175411002797e+01 2.240767887505014e+01 5.129383126240205e+01 0 0 0 # H2 +8857 1851 1 -0.8476 2.660771375460259e+01 3.600850758634593e+01 3.573924200135930e+01 0 0 0 # O +8858 1851 2 0.4238 2.604773170432938e+01 3.622674402189529e+01 3.494000100867830e+01 0 0 0 # H1 +8859 1851 3 0.4238 2.664154517764685e+01 1.705112882952414e-01 3.634882376022338e+01 0 1 0 # H2 +8860 1852 1 -0.8476 2.622676690820310e+01 3.831593485253220e+00 6.422318483544254e+01 0 0 0 # O +8861 1852 2 0.4238 2.623922298772353e+01 3.483211267503886e+00 6.516045101449741e+01 0 0 0 # H1 +8862 1852 3 0.4238 2.676078992770905e+01 4.675639503107247e+00 6.417420580336594e+01 0 0 0 # H2 +8863 1853 1 -0.8476 3.076679859609479e+01 8.517348097353398e+00 7.023734812254186e+01 0 0 0 # O +8864 1853 2 0.4238 3.154452496215002e+01 9.098803916721659e+00 6.999850914405522e+01 0 0 0 # H1 +8865 1853 3 0.4238 2.992292968629369e+01 9.051329525000341e+00 7.018498093784956e+01 0 0 0 # H2 +8866 1854 1 -0.8476 1.845501173205291e+01 1.069887079774236e-01 5.018395789861209e+01 0 1 0 # O +8867 1854 2 0.4238 1.912342697796540e+01 3.646440250548089e+01 5.087599465832697e+01 0 0 0 # H1 +8868 1854 3 0.4238 1.792427565772049e+01 8.845329232471055e-01 5.052120770229195e+01 0 1 0 # H2 +8869 1855 1 -0.8476 5.470998109210818e+00 3.204421321916954e+01 6.755470376050613e+01 0 0 0 # O +8870 1855 2 0.4238 6.350088937603746e+00 3.183954708794042e+01 6.712423389210960e+01 0 0 0 # H1 +8871 1855 3 0.4238 4.737733616367163e+00 3.159297240510381e+01 6.704608000357003e+01 0 0 0 # H2 +8872 1856 1 -0.8476 9.715490250495339e+00 1.632911428263744e+01 3.967142502141157e+01 0 0 0 # O +8873 1856 2 0.4238 8.820407247157126e+00 1.612622007769784e+01 4.006848113919440e+01 0 0 0 # H1 +8874 1856 3 0.4238 9.693394985515763e+00 1.614597306406612e+01 3.868859019617217e+01 0 0 0 # H2 +8875 1857 1 -0.8476 2.976248252229848e+01 2.532916661213833e+01 3.352652261323831e+01 0 0 0 # O +8876 1857 2 0.4238 2.944263763454303e+01 2.534076706041370e+01 3.257912728777141e+01 0 0 0 # H1 +8877 1857 3 0.4238 2.921840248598348e+01 2.596851672978646e+01 3.406984715990789e+01 0 0 0 # H2 +8878 1858 1 -0.8476 2.076678429423265e+01 3.113870595654433e+01 6.987338667946491e+01 0 0 0 # O +8879 1858 2 0.4238 2.152981398528406e+01 3.173258678379601e+01 6.961827009605084e+01 0 0 0 # H1 +8880 1858 3 0.4238 2.111200201323969e+01 3.022380155695425e+01 7.008259442419894e+01 0 0 0 # H2 +8881 1859 1 -0.8476 3.861744110442707e+00 6.118985090578073e+00 5.023708103676499e+01 0 0 0 # O +8882 1859 2 0.4238 3.492624549589646e+00 7.048004939835689e+00 5.026288949488453e+01 0 0 0 # H1 +8883 1859 3 0.4238 4.409960777169604e+00 6.001033912106147e+00 4.940910808310863e+01 0 0 0 # H2 +8884 1860 1 -0.8476 3.297590206785811e+01 2.933341939280339e+01 4.932231212787742e+01 0 0 0 # O +8885 1860 2 0.4238 3.356154217859486e+01 2.956633322332528e+01 4.854592952684880e+01 0 0 0 # H1 +8886 1860 3 0.4238 3.332288786600626e+01 2.850680460366902e+01 4.976537191968724e+01 0 0 0 # H2 +8887 1861 1 -0.8476 1.738279459215313e+01 5.411593088384407e+00 3.648681581134581e+01 0 0 0 # O +8888 1861 2 0.4238 1.751641009007659e+01 4.434825086509553e+00 3.665434013864419e+01 0 0 0 # H1 +8889 1861 3 0.4238 1.640442498767906e+01 5.607715860632602e+00 3.642107387350342e+01 0 0 0 # H2 +8890 1862 1 -0.8476 9.777691260561799e+00 3.312167967939141e+01 4.104786872962524e+01 0 0 0 # O +8891 1862 2 0.4238 1.036964812632578e+01 3.269801678768918e+01 4.173349985591265e+01 0 0 0 # H1 +8892 1862 3 0.4238 9.398877761834765e+00 3.241398129219839e+01 4.045149926185780e+01 0 0 0 # H2 +8893 1863 1 -0.8476 3.609249739950148e+01 2.618644975773543e+01 5.227528746082866e+01 0 0 0 # O +8894 1863 2 0.4238 1.554104334947972e-02 2.594290878175945e+01 5.147852430242414e+01 1 0 0 # H1 +8895 1863 3 0.4238 3.535570622444693e+01 2.680138376115872e+01 5.199423913733918e+01 0 0 0 # H2 +8896 1864 1 -0.8476 1.655221067472399e+01 2.041979934405738e+01 5.506692559335011e+01 0 0 0 # O +8897 1864 2 0.4238 1.706626629795508e+01 2.092796027584936e+01 5.575794837960043e+01 0 0 0 # H1 +8898 1864 3 0.4238 1.681268100137953e+01 1.945490101456861e+01 5.510038644598088e+01 0 0 0 # H2 +8899 1865 1 -0.8476 3.104906779582235e+01 2.745159926963263e+00 3.301704329717013e+01 0 0 0 # O +8900 1865 2 0.4238 3.054454514137480e+01 1.980099563177713e+00 3.341720917964085e+01 0 0 0 # H1 +8901 1865 3 0.4238 3.118113248130108e+01 2.582304992784861e+00 3.203927523143179e+01 0 0 0 # H2 +8902 1866 1 -0.8476 1.046802362641165e+01 1.376131830568569e+01 4.309262380833516e+01 0 0 0 # O +8903 1866 2 0.4238 1.095905385028611e+01 1.317044448395527e+01 4.245250612248729e+01 0 0 0 # H1 +8904 1866 3 0.4238 1.046672989785901e+01 1.469945161151561e+01 4.274636172676595e+01 0 0 0 # H2 +8905 1867 1 -0.8476 1.158175750830580e+01 2.082822550462461e-01 4.993773364184394e+01 0 1 0 # O +8906 1867 2 0.4238 1.080331516644632e+01 7.845429360346560e-01 4.968884740672419e+01 0 1 0 # H1 +8907 1867 3 0.4238 1.158590889164846e+01 3.601828809060375e+01 4.936537266730296e+01 0 0 0 # H2 +8908 1868 1 -0.8476 5.428873806634155e+00 1.077436527669573e+01 3.419828548240834e+01 0 0 0 # O +8909 1868 2 0.4238 5.020651500597166e+00 9.867644099090572e+00 3.430413668708609e+01 0 0 0 # H1 +8910 1868 3 0.4238 4.987571081838666e+00 1.125195295170670e+01 3.343857821252004e+01 0 0 0 # H2 +8911 1869 1 -0.8476 3.301406704953082e+01 1.025672894856375e+01 2.756144935268804e+01 0 0 0 # O +8912 1869 2 0.4238 3.244606532443095e+01 9.438212016425906e+00 2.764745679034835e+01 0 0 0 # H1 +8913 1869 3 0.4238 3.354559115881015e+01 1.020624303677542e+01 2.671591608928189e+01 0 0 0 # H2 +8914 1870 1 -0.8476 1.487528267096401e+01 3.542808579611736e+01 2.868883687544864e+01 0 0 0 # O +8915 1870 2 0.4238 1.423871847365644e+01 3.619603676247089e+01 2.875976321185697e+01 0 0 0 # H1 +8916 1870 3 0.4238 1.456097160303499e+01 3.479920974066655e+01 2.797769928979391e+01 0 0 0 # H2 +8917 1871 1 -0.8476 8.049285047099378e+00 1.945567631776754e+01 5.068635179688343e+01 0 0 0 # O +8918 1871 2 0.4238 8.051007448210601e+00 1.874547818035805e+01 4.998235687693029e+01 0 0 0 # H1 +8919 1871 3 0.4238 7.571127663320713e+00 2.026408982632836e+01 5.034309341126958e+01 0 0 0 # H2 +8920 1872 1 -0.8476 1.026070312263138e+01 1.144525071412097e+01 7.005816401145827e+01 0 0 0 # O +8921 1872 2 0.4238 9.331066476017664e+00 1.120740339801093e+01 7.033958464125996e+01 0 0 0 # H1 +8922 1872 3 0.4238 1.022615043885144e+01 1.199113479683314e+01 6.922102012349282e+01 0 0 0 # H2 +8923 1873 1 -0.8476 2.854911171122909e+01 1.979350381567862e+01 2.511551672085067e+01 0 0 0 # O +8924 1873 2 0.4238 2.946925865452528e+01 1.941931921693961e+01 2.500015329626516e+01 0 0 0 # H1 +8925 1873 3 0.4238 2.787642422952107e+01 1.905996302832385e+01 2.501854923752424e+01 0 0 0 # H2 +8926 1874 1 -0.8476 1.232532314114491e+01 3.453025959513619e+01 7.014605378396816e+01 0 0 0 # O +8927 1874 2 0.4238 1.311099089345554e+01 3.511166348150084e+01 7.035745136156181e+01 0 0 0 # H1 +8928 1874 3 0.4238 1.246005349926953e+01 3.409934834720801e+01 6.925377778474581e+01 0 0 0 # H2 +8929 1875 1 -0.8476 3.618811695698456e+01 1.071091336933339e+01 5.834337099199996e+01 0 0 0 # O +8930 1875 2 0.4238 3.629067823626804e+01 9.875507620586927e+00 5.888334473371002e+01 0 0 0 # H1 +8931 1875 3 0.4238 3.974105654534442e-01 1.087865283524018e+01 5.782621072631154e+01 1 0 0 # H2 +8932 1876 1 -0.8476 9.482263677740132e+00 5.316364740813716e+00 5.767592756481927e+01 0 0 0 # O +8933 1876 2 0.4238 1.019852584964871e+01 5.578254536990065e+00 5.832274704683552e+01 0 0 0 # H1 +8934 1876 3 0.4238 8.607430287262739e+00 5.697328879736332e+00 5.797513663461377e+01 0 0 0 # H2 +8935 1877 1 -0.8476 7.919588076134688e+00 1.373529952708640e+01 4.382234305203907e+01 0 0 0 # O +8936 1877 2 0.4238 7.223887065827614e+00 1.368573565417661e+01 4.310572826900108e+01 0 0 0 # H1 +8937 1877 3 0.4238 8.828560297135354e+00 1.372712038101868e+01 4.340557474895096e+01 0 0 0 # H2 +8938 1878 1 -0.8476 2.262127642175306e+00 2.840850296241117e+01 7.030698932342042e+01 0 0 0 # O +8939 1878 2 0.4238 2.754174689016001e+00 2.926449489667971e+01 7.014836800850914e+01 0 0 0 # H1 +8940 1878 3 0.4238 2.899772684680037e+00 2.764080582560499e+01 7.024340384680629e+01 0 0 0 # H2 +8941 1879 1 -0.8476 1.244346573324193e+01 3.085196113906775e+01 7.016870532198037e+01 0 0 0 # O +8942 1879 2 0.4238 1.291278321112984e+01 3.153353807275270e+01 7.073012069394177e+01 0 0 0 # H1 +8943 1879 3 0.4238 1.157673937894519e+01 3.122885059306299e+01 6.984200515830945e+01 0 0 0 # H2 +8944 1880 1 -0.8476 2.864324976891012e-01 4.050686024403140e+00 4.244698749559714e+01 1 0 0 # O +8945 1880 2 0.4238 3.649397553053594e+01 3.184480161109884e+00 4.271385201489277e+01 0 0 0 # H1 +8946 1880 3 0.4238 3.629077254913727e+01 4.558043646380068e+00 4.185441691745209e+01 0 0 0 # H2 +8947 1881 1 -0.8476 2.921041535405629e+01 5.568401239362750e+00 5.981515896713327e+01 0 0 0 # O +8948 1881 2 0.4238 2.878101315605706e+01 4.679980927376406e+00 5.965293591208287e+01 0 0 0 # H1 +8949 1881 3 0.4238 2.865278363085208e+01 6.288489111374061e+00 5.940222612506208e+01 0 0 0 # H2 +8950 1882 1 -0.8476 1.031727251366456e+01 2.694022595859236e+01 4.110376445062803e+01 0 0 0 # O +8951 1882 2 0.4238 9.516845780751623e+00 2.750539830117961e+01 4.090403846041608e+01 0 0 0 # H1 +8952 1882 3 0.4238 1.009161341960544e+01 2.628598119131711e+01 4.182559196397989e+01 0 0 0 # H2 +8953 1883 1 -0.8476 1.269272168679805e+01 3.141017113022944e+01 6.300656226392717e+01 0 0 0 # O +8954 1883 2 0.4238 1.229862911408326e+01 3.118014969228959e+01 6.389637931845814e+01 0 0 0 # H1 +8955 1883 3 0.4238 1.366805480226333e+01 3.160308118541696e+01 6.311382004076516e+01 0 0 0 # H2 +8956 1884 1 -0.8476 2.623105621200722e+01 2.344756291285532e+01 2.885048445161659e+01 0 0 0 # O +8957 1884 2 0.4238 2.525409363994993e+01 2.335031286950926e+01 2.866053788869453e+01 0 0 0 # H1 +8958 1884 3 0.4238 2.656269256647144e+01 2.430628605503698e+01 2.845983751852986e+01 0 0 0 # H2 +8959 1885 1 -0.8476 2.062524962575969e+01 1.935537174896576e+01 2.762107906631168e+01 0 0 0 # O +8960 1885 2 0.4238 2.059358191127868e+01 1.935871936110459e+01 2.662158961518590e+01 0 0 0 # H1 +8961 1885 3 0.4238 1.976169904497159e+01 1.900192607352930e+01 2.798073134183390e+01 0 0 0 # H2 +8962 1886 1 -0.8476 2.440670361246702e+00 3.575727078080687e+01 5.009066932314648e+01 0 0 0 # O +8963 1886 2 0.4238 2.385888332155702e+00 3.655341538780347e+01 5.069328520137657e+01 0 0 0 # H1 +8964 1886 3 0.4238 2.689561943667411e+00 3.495032753145280e+01 5.062628931402354e+01 0 0 0 # H2 +8965 1887 1 -0.8476 5.979550352053140e+00 2.228598328253788e+01 2.505433685479828e+01 0 0 0 # O +8966 1887 2 0.4238 5.296254879162277e+00 2.301612048113101e+01 2.505465765443240e+01 0 0 0 # H1 +8967 1887 3 0.4238 5.535102596492995e+00 2.141364184655681e+01 2.485067108816384e+01 0 0 0 # H2 +8968 1888 1 -0.8476 1.509677770540876e+01 2.584754695848544e+01 4.588232926198732e+01 0 0 0 # O +8969 1888 2 0.4238 1.537028113019716e+01 2.587944275699421e+01 4.492099074421057e+01 0 0 0 # H1 +8970 1888 3 0.4238 1.581609938746830e+01 2.540653166689603e+01 4.641905548539356e+01 0 0 0 # H2 +8971 1889 1 -0.8476 1.419066152271795e+01 2.769984183710957e-01 3.360943720240041e+01 0 1 0 # O +8972 1889 2 0.4238 1.422179981188394e+01 3.593121145386627e+01 3.382594852730126e+01 0 0 0 # H1 +8973 1889 3 0.4238 1.464519584911088e+01 7.940182510798428e-01 3.433475247777224e+01 0 1 0 # H2 +8974 1890 1 -0.8476 4.253946508066969e+00 3.447120051610061e+01 7.038482280539793e+01 0 0 0 # O +8975 1890 2 0.4238 4.742241275957011e+00 3.361332004074655e+01 7.054483071980106e+01 0 0 0 # H1 +8976 1890 3 0.4238 3.575697782518980e+00 3.433885604907869e+01 6.966201105250732e+01 0 0 0 # H2 +8977 1891 1 -0.8476 1.621173119532954e+01 6.256047622053323e+00 6.100598056837983e+01 0 0 0 # O +8978 1891 2 0.4238 1.632613280801134e+01 7.246593097173050e+00 6.093031639179664e+01 0 0 0 # H1 +8979 1891 3 0.4238 1.704637412231439e+01 5.851735879555401e+00 6.138000774942846e+01 0 0 0 # H2 +8980 1892 1 -0.8476 2.146953660998847e+00 2.005533889785071e+00 2.513261895439201e+01 0 0 0 # O +8981 1892 2 0.4238 2.741943766993812e+00 1.342138756800640e+00 2.467887133436004e+01 0 0 0 # H1 +8982 1892 3 0.4238 1.397120179414569e+00 1.524639185822746e+00 2.558702324793342e+01 0 0 0 # H2 +8983 1893 1 -0.8476 1.439567637861420e+01 4.229792976183405e-01 4.987083518612378e+01 0 1 0 # O +8984 1893 2 0.4238 1.342934931759160e+01 1.933946995418454e-01 4.975466234103771e+01 0 1 0 # H1 +8985 1893 3 0.4238 1.488643832621510e+01 3.625831653140079e+01 5.022814203953944e+01 0 0 0 # H2 +8986 1894 1 -0.8476 1.237430109719461e+01 1.821655688219215e+01 7.029619566102269e+01 0 0 0 # O +8987 1894 2 0.4238 1.308841548529335e+01 1.753069877855340e+01 7.015607960813796e+01 0 0 0 # H1 +8988 1894 3 0.4238 1.168571053769779e+01 1.813271429460078e+01 6.957591330882467e+01 0 0 0 # H2 +8989 1895 1 -0.8476 2.910639631751376e+01 1.196948633446238e+01 5.807354252452578e+01 0 0 0 # O +8990 1895 2 0.4238 2.894611741092238e+01 1.100421246682430e+01 5.786726538741440e+01 0 0 0 # H1 +8991 1895 3 0.4238 2.950322817225761e+01 1.241981198490356e+01 5.727371472365603e+01 0 0 0 # H2 +8992 1896 1 -0.8476 2.177428491950252e+01 1.135937753127768e+01 4.879239417431175e+01 0 0 0 # O +8993 1896 2 0.4238 2.194138286972301e+01 1.078574469335210e+01 4.799051084788951e+01 0 0 0 # H1 +8994 1896 3 0.4238 2.253332026494806e+01 1.126172460419573e+01 4.943607303300548e+01 0 0 0 # H2 +8995 1897 1 -0.8476 4.775217137872870e+00 1.023416342841566e+01 4.897341052546061e+01 0 0 0 # O +8996 1897 2 0.4238 5.378150258074172e+00 1.075855035704317e+01 4.837217584868751e+01 0 0 0 # H1 +8997 1897 3 0.4238 5.272345742253125e+00 9.977143478389312e+00 4.980214270707669e+01 0 0 0 # H2 +8998 1898 1 -0.8476 2.969064993609534e+01 3.289516735062048e+00 6.311882364888502e+01 0 0 0 # O +8999 1898 2 0.4238 3.021534090170107e+01 2.607080961563411e+00 6.260992875487982e+01 0 0 0 # H1 +9000 1898 3 0.4238 3.011802809915649e+01 4.187103004222986e+00 6.301074959964784e+01 0 0 0 # H2 +9001 1899 1 -0.8476 3.917636728711405e+00 2.309164888049950e+01 6.482706624698044e+01 0 0 0 # O +9002 1899 2 0.4238 4.544754062289227e+00 2.387006864119434e+01 6.485499007114740e+01 0 0 0 # H1 +9003 1899 3 0.4238 2.974510492159347e+00 2.342192222060287e+01 6.486482381949533e+01 0 0 0 # H2 +9004 1900 1 -0.8476 5.910834124101266e+00 1.203488880030007e+01 7.029794777863285e+01 0 0 0 # O +9005 1900 2 0.4238 4.940505750589988e+00 1.224830848461510e+01 7.018433398088592e+01 0 0 0 # H1 +9006 1900 3 0.4238 6.443557760885871e+00 1.288073660433363e+01 7.027074065982072e+01 0 0 0 # H2 +9007 1901 1 -0.8476 1.021801348355645e+01 2.209724398294536e+01 2.467804684140464e+01 0 0 0 # O +9008 1901 2 0.4238 9.436508058230038e+00 2.147389853353334e+01 2.470417989515701e+01 0 0 0 # H1 +9009 1901 3 0.4238 1.105613233895001e+01 2.157462383973338e+01 2.452178365500129e+01 0 0 0 # H2 +9010 1902 1 -0.8476 3.439692394602692e+01 2.055480223755923e+01 5.119943831727522e+01 0 0 0 # O +9011 1902 2 0.4238 3.400024056156536e+01 2.068405156734082e+01 5.029063134738588e+01 0 0 0 # H1 +9012 1902 3 0.4238 3.370496632307393e+01 2.074643442281009e+01 5.189547348599532e+01 0 0 0 # H2 +9013 1903 1 -0.8476 1.889156262433768e+01 1.867796515474886e+01 5.329396377219879e+01 0 0 0 # O +9014 1903 2 0.4238 1.980464479168965e+01 1.851893165295924e+01 5.366944015330380e+01 0 0 0 # H1 +9015 1903 3 0.4238 1.891801395983070e+01 1.857745629430437e+01 5.229938270166821e+01 0 0 0 # H2 +9016 1904 1 -0.8476 2.053693596303707e+01 1.279030977216565e+00 5.990227463620935e+01 0 0 0 # O +9017 1904 2 0.4238 2.000656334545439e+01 5.895915680237208e-01 6.039560150420131e+01 0 0 0 # H1 +9018 1904 3 0.4238 1.995278316710712e+01 2.063886232480053e+00 5.969548742692369e+01 0 0 0 # H2 +9019 1905 1 -0.8476 1.991543661054432e+01 2.367950572700985e+01 6.012038700950250e+01 0 0 0 # O +9020 1905 2 0.4238 1.895056157909996e+01 2.372218201225927e+01 6.037959371499507e+01 0 0 0 # H1 +9021 1905 3 0.4238 2.046227273274828e+01 2.418660243168133e+01 6.078658247207424e+01 0 0 0 # H2 +9022 1906 1 -0.8476 1.096008949070227e+01 1.956735715434546e+00 3.089195640227486e+01 0 0 0 # O +9023 1906 2 0.4238 1.122592460338162e+01 2.323455610250574e+00 3.178349520739997e+01 0 0 0 # H1 +9024 1906 3 0.4238 1.165595694804888e+01 1.311872599843743e+00 3.057586580148688e+01 0 0 0 # H2 +9025 1907 1 -0.8476 1.931824198383698e+01 3.367424815121774e+01 2.735802870147246e+01 0 0 0 # O +9026 1907 2 0.4238 1.901711108955175e+01 3.447331231298428e+01 2.683763475275247e+01 0 0 0 # H1 +9027 1907 3 0.4238 1.852549586830095e+01 3.311254728897643e+01 2.759475416876370e+01 0 0 0 # H2 +9028 1908 1 -0.8476 2.050125406639143e+01 3.435766105149455e+01 5.772471729433992e+01 0 0 0 # O +9029 1908 2 0.4238 2.142968233053623e+01 3.450445336319645e+01 5.738344587195814e+01 0 0 0 # H1 +9030 1908 3 0.4238 1.988118582591380e+01 3.501569977288735e+01 5.729752456971008e+01 0 0 0 # H2 +9031 1909 1 -0.8476 5.599606994149519e+00 2.139908680036905e+01 3.273999376980674e+01 0 0 0 # O +9032 1909 2 0.4238 5.633791591440171e+00 2.239828530502972e+01 3.271933065715922e+01 0 0 0 # H1 +9033 1909 3 0.4238 5.429383911039757e+00 2.105226399824018e+01 3.181764283518774e+01 0 0 0 # H2 +9034 1910 1 -0.8476 3.008148540512713e+01 1.654091453954395e+01 4.977560994724325e+01 0 0 0 # O +9035 1910 2 0.4238 3.059356127067663e+01 1.572822069265170e+01 5.005363916740949e+01 0 0 0 # H1 +9036 1910 3 0.4238 3.043743380435079e+01 1.734068846248016e+01 5.025898933651797e+01 0 0 0 # H2 +9037 1911 1 -0.8476 3.035941690473503e+01 1.865118703009069e+01 4.327103042914945e+01 0 0 0 # O +9038 1911 2 0.4238 3.125163414308109e+01 1.834623827734866e+01 4.360411881928299e+01 0 0 0 # H1 +9039 1911 3 0.4238 3.039506867692157e+01 1.876386653098182e+01 4.227804226403440e+01 0 0 0 # H2 +9040 1912 1 -0.8476 2.076725154296620e+01 1.984382232639733e+01 4.289247554366393e+01 0 0 0 # O +9041 1912 2 0.4238 2.141056591159873e+01 2.054474445369572e+01 4.258450163325274e+01 0 0 0 # H1 +9042 1912 3 0.4238 2.021173006638363e+01 1.953836145726406e+01 4.211911748989155e+01 0 0 0 # H2 +9043 1913 1 -0.8476 3.317742359974255e+01 1.279653890917879e+01 2.861866120287031e+01 0 0 0 # O +9044 1913 2 0.4238 3.292163285423501e+01 1.190801241694191e+01 2.823776098929317e+01 0 0 0 # H1 +9045 1913 3 0.4238 3.242998057074460e+01 1.344624420204556e+01 2.848007853687330e+01 0 0 0 # H2 +9046 1914 1 -0.8476 1.232895733530555e+01 1.549352521608247e+01 2.765531494757985e+01 0 0 0 # O +9047 1914 2 0.4238 1.190871485468013e+01 1.631165332666982e+01 2.804781445940514e+01 0 0 0 # H1 +9048 1914 3 0.4238 1.250711366258391e+01 1.564415071501137e+01 2.668291302832734e+01 0 0 0 # H2 +9049 1915 1 -0.8476 1.731341452257790e+01 1.797602406190506e+01 4.508725347162908e+01 0 0 0 # O +9050 1915 2 0.4238 1.666431931812335e+01 1.829922310665621e+01 4.577588328571758e+01 0 0 0 # H1 +9051 1915 3 0.4238 1.681328970504117e+01 1.764708650737055e+01 4.428621135333668e+01 0 0 0 # H2 +9052 1916 1 -0.8476 3.524032504548824e+01 2.181169064374279e+01 4.687333814529800e+01 0 0 0 # O +9053 1916 2 0.4238 3.605376353717161e+01 2.182955572823440e+01 4.745470881916690e+01 0 0 0 # H1 +9054 1916 3 0.4238 3.482330719840400e+01 2.272041179981870e+01 4.685558492168180e+01 0 0 0 # H2 +9055 1917 1 -0.8476 1.402508457449062e+01 1.058478518296686e+01 2.505071808601951e+01 0 0 0 # O +9056 1917 2 0.4238 1.351609752771618e+01 9.735955885601287e+00 2.519359639613898e+01 0 0 0 # H1 +9057 1917 3 0.4238 1.338736563254896e+01 1.135435949221410e+01 2.501811234643912e+01 0 0 0 # H2 +9058 1918 1 -0.8476 1.585240004354552e+01 1.446950670535014e+01 5.222017538086460e+01 0 0 0 # O +9059 1918 2 0.4238 1.560742230389416e+01 1.520602194132677e+01 5.285067076256416e+01 0 0 0 # H1 +9060 1918 3 0.4238 1.503477364013391e+01 1.394149405424436e+01 5.199064778780463e+01 0 0 0 # H2 +9061 1919 1 -0.8476 2.285535259205788e+01 1.526919632674240e+01 4.337304918135313e+01 0 0 0 # O +9062 1919 2 0.4238 2.221008823493094e+01 1.491667151183301e+01 4.405080525773501e+01 0 0 0 # H1 +9063 1919 3 0.4238 2.267000110059005e+01 1.484749551553599e+01 4.248546460324846e+01 0 0 0 # H2 +9064 1920 1 -0.8476 3.457836441124260e+01 1.588269607581135e+00 3.474052704156444e+01 0 0 0 # O +9065 1920 2 0.4238 3.467120624373129e+01 1.701610011492098e+00 3.375132156248935e+01 0 0 0 # H1 +9066 1920 3 0.4238 3.422243111069882e+01 6.751776711247095e-01 3.493944369022082e+01 0 0 0 # H2 +9067 1921 1 -0.8476 3.220831150255457e+01 2.040193388742498e+01 6.457018971969896e+01 0 0 0 # O +9068 1921 2 0.4238 3.247645974191178e+01 2.093897840148335e+01 6.536998526707023e+01 0 0 0 # H1 +9069 1921 3 0.4238 3.302316168789513e+01 2.015655928608811e+01 6.404501957070227e+01 0 0 0 # H2 +9070 1922 1 -0.8476 8.281446582613112e+00 2.750860756154913e+01 3.353410795107890e+01 0 0 0 # O +9071 1922 2 0.4238 8.031302628187291e+00 2.755696591602740e+01 3.256711125693722e+01 0 0 0 # H1 +9072 1922 3 0.4238 9.211848825189415e+00 2.715235406215416e+01 3.362029521248435e+01 0 0 0 # H2 +9073 1923 1 -0.8476 3.016589316275010e+01 3.590714696251002e+01 6.194105371175740e+01 0 0 0 # O +9074 1923 2 0.4238 2.924003887287494e+01 3.628452072246771e+01 6.192166055856402e+01 0 0 0 # H1 +9075 1923 3 0.4238 3.025788381836770e+01 3.521293016393108e+01 6.122719520433839e+01 0 0 0 # H2 +9076 1924 1 -0.8476 1.909830278861001e+01 3.109076064658224e+01 6.361222242074256e+01 0 0 0 # O +9077 1924 2 0.4238 1.912953830026136e+01 3.157510005715359e+01 6.273790388137597e+01 0 0 0 # H1 +9078 1924 3 0.4238 1.875828948861116e+01 3.170695230197177e+01 6.432263921947330e+01 0 0 0 # H2 +9079 1925 1 -0.8476 1.839748356018995e+01 2.268445338777237e+01 4.233912144549173e+01 0 0 0 # O +9080 1925 2 0.4238 1.795916292917392e+01 2.179458566417078e+01 4.221261581608838e+01 0 0 0 # H1 +9081 1925 3 0.4238 1.853018304856436e+01 2.285483873804247e+01 4.331551936084046e+01 0 0 0 # H2 +9082 1926 1 -0.8476 1.532696889770310e+01 3.317942617895254e+00 2.697192470310405e+01 0 0 0 # O +9083 1926 2 0.4238 1.593550116521982e+01 3.738003640181071e+00 2.629870078168175e+01 0 0 0 # H1 +9084 1926 3 0.4238 1.585316938289322e+01 3.061665489432269e+00 2.778274423451269e+01 0 0 0 # H2 +9085 1927 1 -0.8476 1.140393622611542e+01 2.958875463221151e+01 4.127501917748382e+01 0 0 0 # O +9086 1927 2 0.4238 1.156003979758280e+01 2.990564802461148e+01 4.033949607138913e+01 0 0 0 # H1 +9087 1927 3 0.4238 1.090070341440516e+01 2.872484681913442e+01 4.125469049520951e+01 0 0 0 # H2 +9088 1928 1 -0.8476 2.746175784087739e+01 2.565609178328725e+00 4.488048251493178e+01 0 0 0 # O +9089 1928 2 0.4238 2.763155934071917e+01 1.592370419753657e+00 4.472566973302012e+01 0 0 0 # H1 +9090 1928 3 0.4238 2.659035843690212e+01 2.822523079560495e+00 4.446256918590844e+01 0 0 0 # H2 +9091 1929 1 -0.8476 9.610204752346656e+00 1.191020010881436e+01 5.373859427638967e+01 0 0 0 # O +9092 1929 2 0.4238 9.518092973528415e+00 1.122416846727289e+01 5.301688156777244e+01 0 0 0 # H1 +9093 1929 3 0.4238 9.034505989536978e+00 1.165583881898204e+01 5.451568146195419e+01 0 0 0 # H2 +9094 1930 1 -0.8476 3.478032743178124e+01 5.400797808733742e+00 5.672892315435163e+01 0 0 0 # O +9095 1930 2 0.4238 3.382015209524100e+01 5.194878061737242e+00 5.691774478605815e+01 0 0 0 # H1 +9096 1930 3 0.4238 3.522690922661138e+01 4.590037567251102e+00 5.635047136344951e+01 0 0 0 # H2 +9097 1931 1 -0.8476 2.752362687215843e+01 1.761361137060883e+00 6.245627163584289e+01 0 0 0 # O +9098 1931 2 0.4238 2.797622479534401e+01 2.454877264245227e+00 6.301679258303380e+01 0 0 0 # H1 +9099 1931 3 0.4238 2.719542459040985e+01 1.020906562648786e+00 6.304278976302590e+01 0 0 0 # H2 +9100 1932 1 -0.8476 1.236177772427562e+01 4.579053266070855e+00 3.556913826858971e+01 0 0 0 # O +9101 1932 2 0.4238 1.238988281440548e+01 4.988824153999172e+00 3.465738657699652e+01 0 0 0 # H1 +9102 1932 3 0.4238 1.141837664917832e+01 4.567861141804936e+00 3.590059319687906e+01 0 0 0 # H2 +9103 1933 1 -0.8476 2.883167726884958e+01 1.698489776757867e+01 4.497573533241317e+01 0 0 0 # O +9104 1933 2 0.4238 2.924392350233918e+01 1.722564549868125e+01 4.585442003192144e+01 0 0 0 # H1 +9105 1933 3 0.4238 2.916228761723136e+01 1.761117277991280e+01 4.426971151483743e+01 0 0 0 # H2 +9106 1934 1 -0.8476 1.440992755964153e+01 1.553037738042651e+00 4.150408539640044e+01 0 0 0 # O +9107 1934 2 0.4238 1.479877175906618e+01 2.324185426884481e+00 4.200819316380920e+01 0 0 0 # H1 +9108 1934 3 0.4238 1.350232549235985e+01 1.800273802119186e+00 4.116478313694873e+01 0 0 0 # H2 +9109 1935 1 -0.8476 1.492680281011872e+01 7.539365931380932e+00 2.725628892383293e+01 0 0 0 # O +9110 1935 2 0.4238 1.563706868609207e+01 7.075729986971234e+00 2.778596554355184e+01 0 0 0 # H1 +9111 1935 3 0.4238 1.414953535991511e+01 7.746314706173933e+00 2.785044441074490e+01 0 0 0 # H2 +9112 1936 1 -0.8476 3.839630485058714e+00 2.213173529145467e+01 7.023895954728683e+01 0 0 0 # O +9113 1936 2 0.4238 3.150590376064360e+00 2.142663809722752e+01 7.040645547444167e+01 0 0 0 # H1 +9114 1936 3 0.4238 3.941760897710396e+00 2.227064698837809e+01 6.925393867032695e+01 0 0 0 # H2 +9115 1937 1 -0.8476 7.231889214773306e+00 1.913434902033068e+01 6.102585117519480e+01 0 0 0 # O +9116 1937 2 0.4238 6.565370804393232e+00 1.849480986265023e+01 6.064278971854976e+01 0 0 0 # H1 +9117 1937 3 0.4238 6.985244422796337e+00 2.006804041793550e+01 6.076627474159161e+01 0 0 0 # H2 +9118 1938 1 -0.8476 2.788850803707894e+01 1.889976985632573e+01 2.868816875502515e+01 0 0 0 # O +9119 1938 2 0.4238 2.857613603576705e+01 1.849316959580636e+01 2.808663978773860e+01 0 0 0 # H1 +9120 1938 3 0.4238 2.698080703683034e+01 1.877889547432130e+01 2.828634614394720e+01 0 0 0 # H2 +9121 1939 1 -0.8476 3.414035126141106e+01 3.611531577671539e+01 4.962824448427663e+01 0 0 0 # O +9122 1939 2 0.4238 3.381889658917996e+01 3.611565557511081e+01 4.868132315384224e+01 0 0 0 # H1 +9123 1939 3 0.4238 3.475726842005984e+01 2.592759634425437e-01 4.977108343809200e+01 0 1 0 # H2 +9124 1940 1 -0.8476 3.269009721342884e+01 4.421919926794589e+00 6.370888657387631e+01 0 0 0 # O +9125 1940 2 0.4238 3.348214881313917e+01 4.829862347996852e+00 6.325476054778207e+01 0 0 0 # H1 +9126 1940 3 0.4238 3.194913927883622e+01 5.092049094309005e+00 6.375249206599676e+01 0 0 0 # H2 +9127 1941 1 -0.8476 2.882999712533720e+01 3.419851534197601e+01 3.454704207173339e+01 0 0 0 # O +9128 1941 2 0.4238 2.833191625906812e+01 3.456437766452572e+01 3.533320580865924e+01 0 0 0 # H1 +9129 1941 3 0.4238 2.903414163838647e+01 3.323195694192125e+01 3.470222932649440e+01 0 0 0 # H2 +9130 1942 1 -0.8476 3.055820706300964e+01 1.991673121062185e+01 6.758381912870173e+01 0 0 0 # O +9131 1942 2 0.4238 3.041692243115114e+01 2.060579549004442e+01 6.687302922644163e+01 0 0 0 # H1 +9132 1942 3 0.4238 3.056581965559355e+01 1.900680902083665e+01 6.716911818988602e+01 0 0 0 # H2 +9133 1943 1 -0.8476 6.933378568695809e+00 1.847281489150827e+01 3.803373030472125e+01 0 0 0 # O +9134 1943 2 0.4238 7.827830572418612e+00 1.859325548017593e+01 3.846436101957263e+01 0 0 0 # H1 +9135 1943 3 0.4238 6.304946524163753e+00 1.804640238756395e+01 3.868429826791645e+01 0 0 0 # H2 +9136 1944 1 -0.8476 2.526450562331285e+01 1.304541644067498e+01 4.102959280720472e+01 0 0 0 # O +9137 1944 2 0.4238 2.442033028860392e+01 1.344246141256378e+01 4.138975459273199e+01 0 0 0 # H1 +9138 1944 3 0.4238 2.596247623738546e+01 1.304035701294059e+01 4.174569659768518e+01 0 0 0 # H2 +9139 1945 1 -0.8476 3.172280489578890e+01 1.438070833517016e+01 3.139854694725405e+01 0 0 0 # O +9140 1945 2 0.4238 3.219700549231865e+01 1.502341952714809e+01 3.079684158186872e+01 0 0 0 # H1 +9141 1945 3 0.4238 3.205708606513137e+01 1.449168017151298e+01 3.233446071481228e+01 0 0 0 # H2 +9142 1946 1 -0.8476 7.533925431543300e+00 3.166470597545990e+01 4.928313464330805e+01 0 0 0 # O +9143 1946 2 0.4238 7.603455265693634e+00 3.079178312881267e+01 4.976600576834435e+01 0 0 0 # H1 +9144 1946 3 0.4238 6.799483754085475e+00 3.221087547705729e+01 4.968598388317639e+01 0 0 0 # H2 +9145 1947 1 -0.8476 2.814831690820845e+01 1.359334713921604e+01 3.451544818706995e+01 0 0 0 # O +9146 1947 2 0.4238 2.794676212125808e+01 1.431077860884556e+01 3.518227722007362e+01 0 0 0 # H1 +9147 1947 3 0.4238 2.759744542470619e+01 1.373798646638754e+01 3.369349120674659e+01 0 0 0 # H2 +9148 1948 1 -0.8476 1.035041202374680e+01 1.994080656765207e+00 2.478443715679505e+01 0 0 0 # O +9149 1948 2 0.4238 1.103435943548937e+01 2.707435212459804e+00 2.463168101193482e+01 0 0 0 # H1 +9150 1948 3 0.4238 1.080624773171417e+01 1.108159688520109e+00 2.487017553086124e+01 0 0 0 # H2 +9151 1949 1 -0.8476 2.321394800200292e+01 1.412737171222350e+01 4.875866290268250e+01 0 0 0 # O +9152 1949 2 0.4238 2.341019234841692e+01 1.315206359994535e+01 4.885993210189949e+01 0 0 0 # H1 +9153 1949 3 0.4238 2.395539954018969e+01 1.456553813974983e+01 4.825047691093506e+01 0 0 0 # H2 +9154 1950 1 -0.8476 3.241834590073802e+01 1.201223295625900e+01 3.889826047030428e+01 0 0 0 # O +9155 1950 2 0.4238 3.189214671005665e+01 1.126877097106305e+01 3.931102177180350e+01 0 0 0 # H1 +9156 1950 3 0.4238 3.244162922097377e+01 1.189299498519078e+01 3.790567123303666e+01 0 0 0 # H2 +9157 1951 1 -0.8476 3.630282497800703e+01 2.553122738435666e+01 6.032807864202664e+01 0 0 0 # O +9158 1951 2 0.4238 5.342572603402709e-01 2.598659043110801e+01 6.010316918582155e+01 1 0 0 # H1 +9159 1951 3 0.4238 3.598438614656720e+01 2.501045658300143e+01 5.953600055221593e+01 0 0 0 # H2 +9160 1952 1 -0.8476 2.934310411657692e+00 3.410784535317950e+01 2.773079524653368e+01 0 0 0 # O +9161 1952 2 0.4238 2.820648294901296e+00 3.391226760295442e+01 2.675671954493311e+01 0 0 0 # H1 +9162 1952 3 0.4238 2.317845254081257e+00 3.484919662171590e+01 2.799605400438081e+01 0 0 0 # H2 +9163 1953 1 -0.8476 3.495790067425399e+01 2.681382037563688e+00 6.739312654004368e+01 0 0 0 # O +9164 1953 2 0.4238 3.457212977761799e+01 2.857083500911227e+00 6.648742071573339e+01 0 0 0 # H1 +9165 1953 3 0.4238 3.592096054729680e+01 2.428070286732469e+00 6.730179164059342e+01 0 0 0 # H2 +9166 1954 1 -0.8476 1.148044359657994e+01 5.268357960525728e+00 4.450783103741691e+01 0 0 0 # O +9167 1954 2 0.4238 1.112587969052959e+01 6.016651811964411e+00 4.506848599044151e+01 0 0 0 # H1 +9168 1954 3 0.4238 1.134502847613292e+01 5.483416163663957e+00 4.354066717278677e+01 0 0 0 # H2 +9169 1955 1 -0.8476 1.133581181886720e+01 2.458116901107649e+01 4.427620171309506e+01 0 0 0 # O +9170 1955 2 0.4238 1.174386520370000e+01 2.366821474851092e+01 4.427649218896354e+01 0 0 0 # H1 +9171 1955 3 0.4238 1.104848038074027e+01 2.481753238051890e+01 4.334799584417346e+01 0 0 0 # H2 +9172 1956 1 -0.8476 8.063370187917387e+00 2.841673771716286e+01 2.488342685443852e+01 0 0 0 # O +9173 1956 2 0.4238 8.173852545295540e+00 2.930560794460336e+01 2.443879602531336e+01 0 0 0 # H1 +9174 1956 3 0.4238 8.884025796300977e+00 2.820530558956266e+01 2.541428844838901e+01 0 0 0 # H2 +9175 1957 1 -0.8476 2.873906923463923e+01 8.766636926782649e+00 4.328184843459528e+01 0 0 0 # O +9176 1957 2 0.4238 2.821126160319507e+01 7.994654705094592e+00 4.292765106478264e+01 0 0 0 # H1 +9177 1957 3 0.4238 2.890542560879026e+01 9.422488821239050e+00 4.254552169331301e+01 0 0 0 # H2 +9178 1958 1 -0.8476 2.218437397500454e+01 3.067833231763603e+00 5.629558170446580e+01 0 0 0 # O +9179 1958 2 0.4238 2.274559260136257e+01 2.418022175107447e+00 5.680819505739950e+01 0 0 0 # H1 +9180 1958 3 0.4238 2.130664537099396e+01 2.644959436578856e+00 5.607027423915401e+01 0 0 0 # H2 +9181 1959 1 -0.8476 1.147596443430828e+01 1.135578127079957e+01 2.963857853465421e+01 0 0 0 # O +9182 1959 2 0.4238 1.132075894261771e+01 1.199803444997863e+01 2.888796855951357e+01 0 0 0 # H1 +9183 1959 3 0.4238 1.225599136328389e+01 1.076955619292528e+01 2.941973756736548e+01 0 0 0 # H2 +9184 1960 1 -0.8476 3.341174479125094e+01 3.311156346920400e+01 6.619375338142707e+01 0 0 0 # O +9185 1960 2 0.4238 3.260570987360030e+01 3.255047973345779e+01 6.600537619560792e+01 0 0 0 # H1 +9186 1960 3 0.4238 3.313218492951597e+01 3.395035327006350e+01 6.666094837579813e+01 0 0 0 # H2 +9187 1961 1 -0.8476 2.891421151939807e+01 1.355078931399174e+01 6.040270250873242e+01 0 0 0 # O +9188 1961 2 0.4238 2.793235610788715e+01 1.338351868810541e+01 6.031340736084822e+01 0 0 0 # H1 +9189 1961 3 0.4238 2.938751351696369e+01 1.319548869936141e+01 5.959663810361675e+01 0 0 0 # H2 +9190 1962 1 -0.8476 3.341588768814256e+00 1.638765777169242e+01 3.024714060986890e+01 0 0 0 # O +9191 1962 2 0.4238 3.661333628297635e+00 1.689353630125903e+01 3.104829182714895e+01 0 0 0 # H1 +9192 1962 3 0.4238 2.526806777929159e+00 1.586075433819376e+01 3.048900051135610e+01 0 0 0 # H2 +9193 1963 1 -0.8476 2.504963746646856e+01 5.080628376659473e+00 3.785574287702061e+01 0 0 0 # O +9194 1963 2 0.4238 2.486797255137776e+01 4.204756993854291e+00 3.740870774984779e+01 0 0 0 # H1 +9195 1963 3 0.4238 2.601985108374189e+01 5.140083913932333e+00 3.809057004216622e+01 0 0 0 # H2 +9196 1964 1 -0.8476 1.230038024806452e+01 7.926287411879371e-01 6.719040329222406e+01 0 0 0 # O +9197 1964 2 0.4238 1.135773532630537e+01 4.660484388378304e-01 6.712141720814299e+01 0 0 0 # H1 +9198 1964 3 0.4238 1.264173569433299e+01 6.322898048418215e-01 6.811655722319809e+01 0 0 0 # H2 +9199 1965 1 -0.8476 5.482478374684373e-02 1.058240153694044e+01 6.732853572567569e+01 0 0 0 # O +9200 1965 2 0.4238 3.918520626760901e-01 9.667032102549571e+00 6.710829802598568e+01 0 0 0 # H1 +9201 1965 3 0.4238 8.199182892737554e-01 1.122626415493227e+01 6.733666505271819e+01 0 0 0 # H2 +9202 1966 1 -0.8476 1.186167598057481e+01 2.510129308703340e+01 6.533973053205088e+01 0 0 0 # O +9203 1966 2 0.4238 1.275714168572316e+01 2.480407450891644e+01 6.500837648080395e+01 0 0 0 # H1 +9204 1966 3 0.4238 1.133227920070737e+01 2.430412526431716e+01 6.562999890482753e+01 0 0 0 # H2 +9205 1967 1 -0.8476 1.405580698594072e+01 1.252961096161826e+01 7.022418646149484e+01 0 0 0 # O +9206 1967 2 0.4238 1.321548603881988e+01 1.304920532165734e+01 7.006966907496540e+01 0 0 0 # H1 +9207 1967 3 0.4238 1.483865875284778e+01 1.315175887072491e+01 7.021592192601014e+01 0 0 0 # H2 +9208 1968 1 -0.8476 2.482064876013302e+01 1.183357728755937e+00 6.603952898331418e+01 0 0 0 # O +9209 1968 2 0.4238 2.409111830669966e+01 5.707391254014835e-01 6.634362926030677e+01 0 0 0 # H1 +9210 1968 3 0.4238 2.533892067716403e+01 1.503833836201060e+00 6.683242399367766e+01 0 0 0 # H2 +9211 1969 1 -0.8476 4.053986307005716e+00 1.247281107275311e+01 2.507369372602439e+01 0 0 0 # O +9212 1969 2 0.4238 3.192319514547941e+00 1.298014280260468e+01 2.506194363618865e+01 0 0 0 # H1 +9213 1969 3 0.4238 4.779199944817824e+00 1.305603326532362e+01 2.543963123742084e+01 0 0 0 # H2 +9214 1970 1 -0.8476 3.446652603221730e+01 3.660918408678793e+01 6.570327755372882e+01 0 0 0 # O +9215 1970 2 0.4238 3.375056134712128e+01 3.617551257539341e+01 6.625037607872976e+01 0 0 0 # H1 +9216 1970 3 0.4238 3.415618915893405e+01 8.810910702163793e-01 6.540284333743409e+01 0 1 0 # H2 +9217 1971 1 -0.8476 2.242238356267258e+01 3.559298739327186e+01 3.633310129938896e+01 0 0 0 # O +9218 1971 2 0.4238 2.217032211216549e+01 3.610049783521297e+01 3.715704990900898e+01 0 0 0 # H1 +9219 1971 3 0.4238 2.304747318349062e+01 3.614409765901805e+01 3.578035038461316e+01 0 0 0 # H2 +9220 1972 1 -0.8476 2.207500396501021e+01 2.570942191325854e+01 6.672842325843827e+01 0 0 0 # O +9221 1972 2 0.4238 2.133237449356525e+01 2.542003278632903e+01 6.733236746993676e+01 0 0 0 # H1 +9222 1972 3 0.4238 2.264611960821017e+01 2.492072203360769e+01 6.650088726428352e+01 0 0 0 # H2 +9223 1973 1 -0.8476 1.120364937609655e+01 3.073944229640925e+01 3.230364675829902e+01 0 0 0 # O +9224 1973 2 0.4238 1.156748706702841e+01 3.167082269613312e+01 3.231572569710816e+01 0 0 0 # H1 +9225 1973 3 0.4238 1.026618728813112e+01 3.074328037325700e+01 3.265170324270483e+01 0 0 0 # H2 +9226 1974 1 -0.8476 7.431946186837443e+00 1.684434236881001e+01 6.709575141006452e+01 0 0 0 # O +9227 1974 2 0.4238 6.794848408888392e+00 1.718974017278082e+01 6.778480874402054e+01 0 0 0 # H1 +9228 1974 3 0.4238 8.370573503883671e+00 1.696936705812460e+01 6.741721807252766e+01 0 0 0 # H2 +9229 1975 1 -0.8476 3.110333525822998e+01 2.723547421691267e+01 6.191555450501339e+01 0 0 0 # O +9230 1975 2 0.4238 3.019305721713295e+01 2.738540455248978e+01 6.230144050029496e+01 0 0 0 # H1 +9231 1975 3 0.4238 3.121585429536804e+01 2.626694702541614e+01 6.169354603304278e+01 0 0 0 # H2 +9232 1976 1 -0.8476 4.503226400699043e+00 2.444327709875628e+01 4.719523801295490e+01 0 0 0 # O +9233 1976 2 0.4238 5.342850795016908e+00 2.491798506612237e+01 4.745920096395084e+01 0 0 0 # H1 +9234 1976 3 0.4238 3.741485058530123e+00 2.509113520231739e+01 4.719041927787171e+01 0 0 0 # H2 +9235 1977 1 -0.8476 1.973743278849673e+01 9.848860058840755e+00 6.516659801966473e+01 0 0 0 # O +9236 1977 2 0.4238 2.034432458788866e+01 1.014684824884224e+01 6.442979505870701e+01 0 0 0 # H1 +9237 1977 3 0.4238 2.028380598987783e+01 9.498014978755327e+00 6.592710921190024e+01 0 0 0 # H2 +9238 1978 1 -0.8476 1.619490224069795e+01 3.805681485144909e+00 3.928278108954132e+01 0 0 0 # O +9239 1978 2 0.4238 1.680985130106565e+01 4.571082801287399e+00 3.947249589622755e+01 0 0 0 # H1 +9240 1978 3 0.4238 1.535336478871717e+01 3.915224317586906e+00 3.981175018895617e+01 0 0 0 # H2 +9241 1979 1 -0.8476 5.370144542299090e+00 1.389715909287463e+01 3.734754034892186e+01 0 0 0 # O +9242 1979 2 0.4238 6.332733793584785e+00 1.390087066349474e+01 3.707661345865028e+01 0 0 0 # H1 +9243 1979 3 0.4238 5.250593480239870e+00 1.330564494250742e+01 3.814491841030905e+01 0 0 0 # H2 +9244 1980 1 -0.8476 2.023113956637019e+01 1.723145499488065e+01 3.518259107298802e+01 0 0 0 # O +9245 1980 2 0.4238 2.072802836237527e+01 1.701200618276917e+01 3.434298582297507e+01 0 0 0 # H1 +9246 1980 3 0.4238 2.065776077830210e+01 1.676098177754093e+01 3.595501746070371e+01 0 0 0 # H2 +9247 1981 1 -0.8476 1.388774312948419e+00 8.266047928010146e+00 5.463874732906708e+01 0 0 0 # O +9248 1981 2 0.4238 6.101586733590159e-01 7.929780767954954e+00 5.516853529219386e+01 0 0 0 # H1 +9249 1981 3 0.4238 1.084201922344862e+00 8.513248872969083e+00 5.371889921546565e+01 0 0 0 # H2 +9250 1982 1 -0.8476 3.272262065470636e+00 3.609984707197180e+01 3.065445579723085e+01 0 0 0 # O +9251 1982 2 0.4238 2.495943474110260e+00 3.641999690527300e+01 3.011147636501219e+01 0 0 0 # H1 +9252 1982 3 0.4238 2.966332880036873e+00 3.589307000216158e+01 3.158378012691951e+01 0 0 0 # H2 +9253 1983 1 -0.8476 2.816987844783246e+01 2.332038588662241e+00 5.068534113172539e+01 0 0 0 # O +9254 1983 2 0.4238 2.735506204917153e+01 1.861314288998252e+00 5.102369907906132e+01 0 0 0 # H1 +9255 1983 3 0.4238 2.841963446390708e+01 1.963998721046226e+00 4.978970626399761e+01 0 0 0 # H2 +9256 1984 1 -0.8476 3.614210045530558e+01 1.213653602281653e+01 3.737398292936096e+01 0 0 0 # O +9257 1984 2 0.4238 3.591840931775215e+01 1.123331766575556e+01 3.700771525770691e+01 0 0 0 # H1 +9258 1984 3 0.4238 3.535940153129017e+01 1.274751573131664e+01 3.725532618820974e+01 0 0 0 # H2 +9259 1985 1 -0.8476 8.603316092642874e+00 2.662257095269770e+01 7.023745106512128e+01 0 0 0 # O +9260 1985 2 0.4238 9.429110087692342e+00 2.713377346841249e+01 7.047563055859554e+01 0 0 0 # H1 +9261 1985 3 0.4238 7.835933179711452e+00 2.725612984434494e+01 7.013886202744264e+01 0 0 0 # H2 +9262 1986 1 -0.8476 9.081268400166900e+00 2.485317330804416e+01 4.583246710634580e+01 0 0 0 # O +9263 1986 2 0.4238 8.395208746268283e+00 2.414469575158150e+01 4.566701347003796e+01 0 0 0 # H1 +9264 1986 3 0.4238 9.877450621937481e+00 2.468861029158858e+01 4.525022481662803e+01 0 0 0 # H2 +9265 1987 1 -0.8476 2.680747740607818e+00 4.043771774391385e+00 6.405592600936056e+01 0 0 0 # O +9266 1987 2 0.4238 3.074424265454365e+00 4.318723854566943e+00 6.317876389394346e+01 0 0 0 # H1 +9267 1987 3 0.4238 3.309017564780799e+00 3.421443005652306e+00 6.452280624763326e+01 0 0 0 # H2 +9268 1988 1 -0.8476 1.350237371144553e+01 1.423510639933539e+01 2.989710087557514e+01 0 0 0 # O +9269 1988 2 0.4238 1.289294035309550e+01 1.444805511454028e+01 2.913340129369877e+01 0 0 0 # H1 +9270 1988 3 0.4238 1.305582152569240e+01 1.447914356995681e+01 3.075793200069789e+01 0 0 0 # H2 +9271 1989 1 -0.8476 2.890935387419912e+01 1.575646418416694e+01 4.179617068526729e+01 0 0 0 # O +9272 1989 2 0.4238 2.829485399170957e+01 1.587250419503213e+01 4.257650255083033e+01 0 0 0 # H1 +9273 1989 3 0.4238 2.925368641240226e+01 1.481776304347605e+01 4.177978536219153e+01 0 0 0 # H2 +9274 1990 1 -0.8476 1.161612323732806e+01 1.318561005214495e+01 6.454408517124337e+01 0 0 0 # O +9275 1990 2 0.4238 1.149535781285154e+01 1.407188238109581e+01 6.499122083317235e+01 0 0 0 # H1 +9276 1990 3 0.4238 1.252593730056813e+01 1.282760424436548e+01 6.475399810158351e+01 0 0 0 # H2 +9277 1991 1 -0.8476 1.274496030848446e+01 2.679992878560204e+01 2.849969573886411e+01 0 0 0 # O +9278 1991 2 0.4238 1.270651336317574e+01 2.601951828427291e+01 2.787561682691586e+01 0 0 0 # H1 +9279 1991 3 0.4238 1.181746159004377e+01 2.712472809942151e+01 2.868474907545119e+01 0 0 0 # H2 +9280 1992 1 -0.8476 2.665198922761024e+01 2.362053325488242e+01 5.232583742280951e+01 0 0 0 # O +9281 1992 2 0.4238 2.682864980274986e+01 2.269146476573652e+01 5.265082359329306e+01 0 0 0 # H1 +9282 1992 3 0.4238 2.752108387496847e+01 2.408602680274832e+01 5.215855479783067e+01 0 0 0 # H2 +9283 1993 1 -0.8476 4.866835408355132e-01 3.180209616971378e+01 3.144192012726920e+01 0 0 0 # O +9284 1993 2 0.4238 5.211916970362488e-01 3.090296857021532e+01 3.100560378374771e+01 0 0 0 # H1 +9285 1993 3 0.4238 1.556076101607183e-01 3.247907015346298e+01 3.078458599908475e+01 0 0 0 # H2 +9286 1994 1 -0.8476 1.086585903019458e+01 1.955308878863123e+01 5.710375451861050e+01 0 0 0 # O +9287 1994 2 0.4238 1.172197054597795e+01 1.991494171425602e+01 5.747271081996905e+01 0 0 0 # H1 +9288 1994 3 0.4238 1.066316752441710e+01 1.999996416408565e+01 5.623242692868115e+01 0 0 0 # H2 +9289 1995 1 -0.8476 1.923101650609129e+01 1.985248706983259e+01 6.672016235193134e+01 0 0 0 # O +9290 1995 2 0.4238 1.995532420859602e+01 2.053082330144439e+01 6.684357838024545e+01 0 0 0 # H1 +9291 1995 3 0.4238 1.955002116008851e+01 1.896165184006519e+01 6.704364624396507e+01 0 0 0 # H2 +9292 1996 1 -0.8476 1.594249576890826e+00 7.852535417211450e+00 7.026963906722240e+01 0 0 0 # O +9293 1996 2 0.4238 1.479590489346379e+00 8.843106498946284e+00 7.034457534313495e+01 0 0 0 # H1 +9294 1996 3 0.4238 2.567263516310053e+00 7.634365146480269e+00 7.019454696020674e+01 0 0 0 # H2 +9295 1997 1 -0.8476 2.600034205162471e+01 1.000610100711917e+01 2.491450705316583e+01 0 0 0 # O +9296 1997 2 0.4238 2.565022549672548e+01 9.081242436514964e+00 2.476602083400732e+01 0 0 0 # H1 +9297 1997 3 0.4238 2.535947391932600e+01 1.067075760951382e+01 2.453043314003464e+01 0 0 0 # H2 +9298 1998 1 -0.8476 1.341237459408386e+01 2.297361903079689e-02 5.897164911123588e+01 0 1 0 # O +9299 1998 2 0.4238 1.258489448802578e+01 3.610473795504777e+01 5.909295554845853e+01 0 0 0 # H1 +9300 1998 3 0.4238 1.325117096344332e+01 7.195627677498625e-01 5.827252812832069e+01 0 1 0 # H2 +9301 1999 1 -0.8476 7.472003541226094e+00 2.778025670828568e+01 5.949029071031909e+01 0 0 0 # O +9302 1999 2 0.4238 8.386058961452290e+00 2.818372903246112e+01 5.944898699768171e+01 0 0 0 # H1 +9303 1999 3 0.4238 6.849763028925533e+00 2.841126151186503e+01 5.995358640805376e+01 0 0 0 # H2 +9304 2000 1 -0.8476 1.737228609761424e+01 2.214119705266598e+01 3.072150551660602e+01 0 0 0 # O +9305 2000 2 0.4238 1.677451324549840e+01 2.260601943540797e+01 3.137465250429922e+01 0 0 0 # H1 +9306 2000 3 0.4238 1.734331027652118e+01 2.115529980134265e+01 3.088630911357216e+01 0 0 0 # H2 +9307 2001 1 -0.8476 1.900064163264248e+01 1.000609190400609e+01 4.972406313029961e+01 0 0 0 # O +9308 2001 2 0.4238 1.844520351274980e+01 9.179400983542543e+00 4.963426427932298e+01 0 0 0 # H1 +9309 2001 3 0.4238 1.937157123804625e+01 1.005934225785855e+01 5.065119248608782e+01 0 0 0 # H2 +9310 2002 1 -0.8476 2.911941788816535e+01 1.241688900216986e+01 5.167659846673259e+01 0 0 0 # O +9311 2002 2 0.4238 3.008310724867475e+01 1.267279750375534e+01 5.160039616912177e+01 0 0 0 # H1 +9312 2002 3 0.4238 2.858696800795301e+01 1.320865705107484e+01 5.197592039149891e+01 0 0 0 # H2 +9313 2003 1 -0.8476 2.615194884435236e+01 6.974205837715822e+00 6.673057536416002e+01 0 0 0 # O +9314 2003 2 0.4238 2.557471503149778e+01 6.158064066611596e+00 6.675716392758966e+01 0 0 0 # H1 +9315 2003 3 0.4238 2.710279148142570e+01 6.715644709809663e+00 6.690097969840868e+01 0 0 0 # H2 +9316 2004 1 -0.8476 5.406077438587007e+00 2.133611132527190e+01 4.100075264280876e+01 0 0 0 # O +9317 2004 2 0.4238 6.394746475384044e+00 2.148343067327727e+01 4.097205281267532e+01 0 0 0 # H1 +9318 2004 3 0.4238 4.993170451989133e+00 2.168042568957630e+01 4.015757497955914e+01 0 0 0 # H2 +9319 2005 1 -0.8476 1.414234537113708e+01 3.357988190594377e+01 3.879655828026380e+01 0 0 0 # O +9320 2005 2 0.4238 1.497334538716218e+01 3.412381909312304e+01 3.868009140124718e+01 0 0 0 # H1 +9321 2005 3 0.4238 1.410331520107840e+01 3.322690706675006e+01 3.973137303747997e+01 0 0 0 # H2 +9322 2006 1 -0.8476 2.772038601889392e+01 2.891155999688270e+01 5.970443099477063e+01 0 0 0 # O +9323 2006 2 0.4238 2.799142629508426e+01 2.915955534685646e+01 6.063450018652255e+01 0 0 0 # H1 +9324 2006 3 0.4238 2.676168221466729e+01 2.862718297246388e+01 5.970127677377896e+01 0 0 0 # H2 +9325 2007 1 -0.8476 7.876492674384997e+00 2.226396264343455e+01 6.882752763456074e+01 0 0 0 # O +9326 2007 2 0.4238 8.456043322896990e+00 2.231819661666660e+01 6.964065305465344e+01 0 0 0 # H1 +9327 2007 3 0.4238 8.341895212158924e+00 2.173016992533758e+01 6.812151132146020e+01 0 0 0 # H2 +9328 2008 1 -0.8476 2.475700302614567e+01 6.506056279759591e+00 7.001272202977526e+01 0 0 0 # O +9329 2008 2 0.4238 2.551324827747853e+01 7.064809599722795e+00 7.035313512313422e+01 0 0 0 # H1 +9330 2008 3 0.4238 2.495789862304729e+01 6.205708796376150e+00 6.908029210161034e+01 0 0 0 # H2 +9331 2009 1 -0.8476 3.567393767189020e+00 9.266312233416374e-01 5.828601652225014e+01 0 1 0 # O +9332 2009 2 0.4238 3.502455507602199e+00 3.658814464871540e+01 5.804555111199856e+01 0 0 0 # H1 +9333 2009 3 0.4238 4.527337323059187e+00 1.173534736885976e+00 5.841845604806927e+01 0 1 0 # H2 +9334 2010 1 -0.8476 4.013517183662768e+00 1.018946309710888e+01 4.200637800091274e+01 0 0 0 # O +9335 2010 2 0.4238 4.718534272183586e+00 1.085958941863886e+01 4.177426846131392e+01 0 0 0 # H1 +9336 2010 3 0.4238 3.585176183735113e+00 1.044312602768794e+01 4.287365668836377e+01 0 0 0 # H2 +9337 2011 1 -0.8476 3.363217373507185e+00 1.389822317099556e+01 3.551679573109813e+01 0 0 0 # O +9338 2011 2 0.4238 2.741364220813963e+00 1.314192702447628e+01 3.572003943762240e+01 0 0 0 # H1 +9339 2011 3 0.4238 4.124023322247960e+00 1.388774889970793e+01 3.616568540257375e+01 0 0 0 # H2 +9340 2012 1 -0.8476 2.787682999170370e+01 1.101117889608711e+01 3.528164106959964e+01 0 0 0 # O +9341 2012 2 0.4238 2.826596261444036e+01 1.044974116832666e+01 3.455132833683513e+01 0 0 0 # H1 +9342 2012 3 0.4238 2.788920814651710e+01 1.197228704645122e+01 3.500575864649274e+01 0 0 0 # H2 +9343 2013 1 -0.8476 1.461012999223037e+01 8.174081997814104e+00 4.074932704718768e+01 0 0 0 # O +9344 2013 2 0.4238 1.517899980501154e+01 7.852798203260666e+00 3.999225567440283e+01 0 0 0 # H1 +9345 2013 3 0.4238 1.368487580484624e+01 8.356701736974344e+00 4.041683957338004e+01 0 0 0 # H2 +9346 2014 1 -0.8476 1.380439708872451e+01 3.338972644568268e+01 6.107309515682108e+01 0 0 0 # O +9347 2014 2 0.4238 1.320505247233977e+01 3.414510726611110e+01 6.133800849619774e+01 0 0 0 # H1 +9348 2014 3 0.4238 1.474948858347613e+01 3.361549068622622e+01 6.130937000184507e+01 0 0 0 # H2 +9349 2015 1 -0.8476 1.608644279477945e+01 2.922278231708103e+01 3.635531957474205e+01 0 0 0 # O +9350 2015 2 0.4238 1.673560215377085e+01 2.848186709545291e+01 3.652745294124575e+01 0 0 0 # H1 +9351 2015 3 0.4238 1.651384594724548e+01 3.009891268337353e+01 3.657828876403287e+01 0 0 0 # H2 +9352 2016 1 -0.8476 3.493517540448291e+01 2.954870857197663e+01 4.735513168770126e+01 0 0 0 # O +9353 2016 2 0.4238 3.583424271993555e+01 2.955774915886045e+01 4.779284099316530e+01 0 0 0 # H1 +9354 2016 3 0.4238 3.491340220131338e+01 3.023090120794950e+01 4.662428810839688e+01 0 0 0 # H2 +9355 2017 1 -0.8476 3.581677864145930e+01 3.495447791892774e+01 5.891465200142153e+01 0 0 0 # O +9356 2017 2 0.4238 3.495379251485562e+01 3.499698974056772e+01 5.941808113968932e+01 0 0 0 # H1 +9357 2017 3 0.4238 3.642921789811238e+01 3.567418418636624e+01 5.924166003139715e+01 0 0 0 # H2 +9358 2018 1 -0.8476 2.172766810442704e+01 1.249679442788795e+01 5.242661999184958e+01 0 0 0 # O +9359 2018 2 0.4238 2.267542615471190e+01 1.244800060883733e+01 5.211139460118436e+01 0 0 0 # H1 +9360 2018 3 0.4238 2.170853794151813e+01 1.279892236319316e+01 5.337969184234532e+01 0 0 0 # H2 +9361 2019 1 -0.8476 2.115118744889908e-01 1.209628148131248e+01 2.473773170122893e+01 0 0 0 # O +9362 2019 2 0.4238 5.754295651603436e-01 1.116968459835234e+01 2.483246956987566e+01 0 0 0 # H1 +9363 2019 3 0.4238 9.635230780640356e-01 1.275463732785020e+01 2.476998012768655e+01 0 0 0 # H2 +9364 2020 1 -0.8476 6.341804122032576e+00 2.156750218770921e+01 6.031768396906135e+01 0 0 0 # O +9365 2020 2 0.4238 5.717014286664880e+00 2.154684306517310e+01 5.953716875646983e+01 0 0 0 # H1 +9366 2020 3 0.4238 6.042375502629732e+00 2.226763601666057e+01 6.096587241102185e+01 0 0 0 # H2 +9367 2021 1 -0.8476 1.454010551691190e+01 2.081607917589876e+01 6.521524640493905e+01 0 0 0 # O +9368 2021 2 0.4238 1.549852613716405e+01 2.058100901237226e+01 6.537700260337378e+01 0 0 0 # H1 +9369 2021 3 0.4238 1.395169331106776e+01 2.013827886722830e+01 6.565609893178970e+01 0 0 0 # H2 +9370 2022 1 -0.8476 3.549370707906807e+00 4.338025985485721e+00 2.490947144323152e+01 0 0 0 # O +9371 2022 2 0.4238 2.889188476252986e+00 5.087867543686207e+00 2.495294855744616e+01 0 0 0 # H1 +9372 2022 3 0.4238 3.106287223717346e+00 3.487068896398097e+00 2.519150381544670e+01 0 0 0 # H2 +9373 2023 1 -0.8476 1.448394622856498e+01 5.720630306360679e+00 2.507198129534228e+01 0 0 0 # O +9374 2023 2 0.4238 1.461708608728708e+01 6.342263651762371e+00 2.584388731090491e+01 0 0 0 # H1 +9375 2023 3 0.4238 1.533432131008303e+01 5.226359973273692e+00 2.489155903669883e+01 0 0 0 # H2 +9376 2024 1 -0.8476 3.597713489775964e+01 1.050057704814690e+01 5.064526348543605e+01 0 0 0 # O +9377 2024 2 0.4238 3.505736466105226e+01 1.078147479856356e+01 5.091932986314939e+01 0 0 0 # H1 +9378 2024 3 0.4238 2.364934133808153e-02 1.101503856971241e+01 5.117219828533882e+01 1 0 0 # H2 +9379 2025 1 -0.8476 1.412108267138766e+01 3.058320408985414e+01 4.391839363077410e+01 0 0 0 # O +9380 2025 2 0.4238 1.326882572186103e+01 3.014602427273540e+01 4.420566550527076e+01 0 0 0 # H1 +9381 2025 3 0.4238 1.435635019995908e+01 3.131056815586627e+01 4.456305162731499e+01 0 0 0 # H2 +9382 2026 1 -0.8476 2.655494606160932e+01 3.142698734917306e+01 4.463319178644210e+01 0 0 0 # O +9383 2026 2 0.4238 2.735450198822488e+01 3.127434593828347e+01 4.405232680371250e+01 0 0 0 # H1 +9384 2026 3 0.4238 2.609037081659325e+01 3.226508985831123e+01 4.434727705759787e+01 0 0 0 # H2 +9385 2027 1 -0.8476 6.352468867235342e-01 1.072688783211296e+01 4.590762446933502e+01 0 0 0 # O +9386 2027 2 0.4238 1.404454059221145e+00 1.015105776710799e+01 4.563061675965547e+01 0 0 0 # H1 +9387 2027 3 0.4238 8.242624666945064e-01 1.167719504228218e+01 4.566027345729770e+01 0 0 0 # H2 +9388 2028 1 -0.8476 2.555909765566629e+01 1.325194644820947e+01 3.838894786524378e+01 0 0 0 # O +9389 2028 2 0.4238 2.537910656750397e+01 1.316393762472890e+01 3.936866766000055e+01 0 0 0 # H1 +9390 2028 3 0.4238 2.613371114701140e+01 1.249165541102121e+01 3.808601207873626e+01 0 0 0 # H2 +9391 2029 1 -0.8476 2.841634191016524e+01 8.074831552196047e+00 2.476616371469444e+01 0 0 0 # O +9392 2029 2 0.4238 2.757641482794738e+01 7.538046589044106e+00 2.484602369271336e+01 0 0 0 # H1 +9393 2029 3 0.4238 2.828793886884970e+01 8.795286337988406e+00 2.408465746065270e+01 0 0 0 # H2 +9394 2030 1 -0.8476 1.482983600288369e+00 2.179433487602828e+01 4.454265558818057e+01 0 0 0 # O +9395 2030 2 0.4238 1.070056974845372e+00 2.093191052337633e+01 4.483541665682823e+01 0 0 0 # H1 +9396 2030 3 0.4238 2.435858883358877e+00 2.182695462530747e+01 4.484424777957221e+01 0 0 0 # H2 +9397 2031 1 -0.8476 2.916181595248248e+01 1.926367997005475e+01 5.039664286538864e+01 0 0 0 # O +9398 2031 2 0.4238 2.912216172020627e+01 1.994677877451369e+01 4.966739888350704e+01 0 0 0 # H1 +9399 2031 3 0.4238 3.011681596365837e+01 1.907863496324137e+01 5.062843272545125e+01 0 0 0 # H2 +9400 2032 1 -0.8476 2.662486841430123e+01 1.894497908786060e+01 6.169096973476314e+01 0 0 0 # O +9401 2032 2 0.4238 2.689826200099805e+01 1.833821871702682e+01 6.094458448969699e+01 0 0 0 # H1 +9402 2032 3 0.4238 2.608867712811536e+01 1.970484226436231e+01 6.132341022874291e+01 0 0 0 # H2 +9403 2033 1 -0.8476 5.015079420471847e+00 2.750114653441177e+00 4.921667112150844e+01 0 0 0 # O +9404 2033 2 0.4238 5.395241151253749e+00 3.478095472045572e+00 4.864613260299827e+01 0 0 0 # H1 +9405 2033 3 0.4238 5.727788712954945e+00 2.078363788960722e+00 4.941863510849893e+01 0 0 0 # H2 +9406 2034 1 -0.8476 2.865673980553605e+01 1.134647010560386e+00 3.384105016195061e+01 0 0 0 # O +9407 2034 2 0.4238 2.820430650635989e+01 2.024421724674208e+00 3.390103582803987e+01 0 0 0 # H1 +9408 2034 3 0.4238 2.811178106541501e+01 4.502923369797617e-01 3.432547958168034e+01 0 0 0 # H2 +9409 2035 1 -0.8476 1.967023056251710e+00 2.753972972179801e+01 5.547427361454634e+01 0 0 0 # O +9410 2035 2 0.4238 1.922502177450739e+00 2.825328440164385e+01 5.617345229978631e+01 0 0 0 # H1 +9411 2035 3 0.4238 2.850421859072296e+00 2.707429980561913e+01 5.552881505821122e+01 0 0 0 # H2 +9412 2036 1 -0.8476 1.904775286232655e+01 2.558308853382037e+01 6.749371340671759e+01 0 0 0 # O +9413 2036 2 0.4238 1.835020037708562e+01 2.605796668416261e+01 6.695714616263848e+01 0 0 0 # H1 +9414 2036 3 0.4238 1.861173197629241e+01 2.509511477246928e+01 6.824986188950760e+01 0 0 0 # H2 +9415 2037 1 -0.8476 3.023277148811416e+01 1.007717184282832e+01 2.522258199844666e+01 0 0 0 # O +9416 2037 2 0.4238 3.106596873530228e+01 1.061258591906761e+01 2.536081132513592e+01 0 0 0 # H1 +9417 2037 3 0.4238 3.033494570002880e+01 9.505901547001940e+00 2.440820867504780e+01 0 0 0 # H2 +9418 2038 1 -0.8476 2.967163851491961e+01 1.607529023972301e+01 3.054035774877414e+01 0 0 0 # O +9419 2038 2 0.4238 3.030925088603750e+01 1.540407779168055e+01 3.091840208771560e+01 0 0 0 # H1 +9420 2038 3 0.4238 2.985313465408944e+01 1.619448660215951e+01 2.956422016430188e+01 0 0 0 # H2 +9421 2039 1 -0.8476 2.684221980944328e+01 1.833023168556151e+01 5.097409198953733e+01 0 0 0 # O +9422 2039 2 0.4238 2.647241650939727e+01 1.815175625421058e+01 5.006228869838422e+01 0 0 0 # H1 +9423 2039 3 0.4238 2.781055930303140e+01 1.856867745716160e+01 5.090023103578261e+01 0 0 0 # H2 +9424 2040 1 -0.8476 2.578436540392362e+01 2.626108761842755e+01 4.356491772462709e+01 0 0 0 # O +9425 2040 2 0.4238 2.622928016509907e+01 2.643701280945293e+01 4.268679791169024e+01 0 0 0 # H1 +9426 2040 3 0.4238 2.631922188193269e+01 2.667908273521103e+01 4.429922137500447e+01 0 0 0 # H2 +9427 2041 1 -0.8476 2.881158390085075e+01 2.831165087160475e+01 4.324926297523157e+01 0 0 0 # O +9428 2041 2 0.4238 2.835346110189570e+01 2.781075148947895e+01 4.398357660828466e+01 0 0 0 # H1 +9429 2041 3 0.4238 2.839394107694809e+01 2.807357069166479e+01 4.237240181174273e+01 0 0 0 # H2 +9430 2042 1 -0.8476 1.111136810483335e+01 1.475965914995107e+01 4.618191398140293e+01 0 0 0 # O +9431 2042 2 0.4238 1.101271914688956e+01 1.534365123298377e+01 4.537617528125018e+01 0 0 0 # H1 +9432 2042 3 0.4238 1.193985372585505e+01 1.420670004572665e+01 4.609336441719051e+01 0 0 0 # H2 +9433 2043 1 -0.8476 2.370153106498595e+01 8.060700114004945e+00 5.437548183847912e+01 0 0 0 # O +9434 2043 2 0.4238 2.272932966339163e+01 7.955088244704614e+00 5.458444065697454e+01 0 0 0 # H1 +9435 2043 3 0.4238 2.394265356442864e+01 7.471387725520873e+00 5.360440203256044e+01 0 0 0 # H2 +9436 2044 1 -0.8476 2.548119937249766e+01 1.837019160340729e+01 6.658016480028847e+01 0 0 0 # O +9437 2044 2 0.4238 2.624353896149868e+01 1.838793828528806e+01 6.722709341065236e+01 0 0 0 # H1 +9438 2044 3 0.4238 2.564123186912716e+01 1.765875125432609e+01 6.589588748113371e+01 0 0 0 # H2 +9439 2045 1 -0.8476 9.989260602580528e+00 3.007148757945355e+00 2.844223307687803e+01 0 0 0 # O +9440 2045 2 0.4238 1.022064702732194e+01 3.916144926500754e+00 2.809556393360804e+01 0 0 0 # H1 +9441 2045 3 0.4238 1.061911340838474e+01 2.761108482362026e+00 2.917894389571913e+01 0 0 0 # H2 +9442 2046 1 -0.8476 1.979202590832341e+01 1.691117741973220e+01 4.486519191288639e+01 0 0 0 # O +9443 2046 2 0.4238 1.902461338201784e+01 1.741113629894885e+01 4.526657993377628e+01 0 0 0 # H1 +9444 2046 3 0.4238 2.063002933849248e+01 1.744668039865286e+01 4.496997748924387e+01 0 0 0 # H2 +9445 2047 1 -0.8476 1.348371812908689e+01 1.932149487543440e+01 3.871693483928989e+01 0 0 0 # O +9446 2047 2 0.4238 1.440292768074253e+01 1.969796134010351e+01 3.883234686627512e+01 0 0 0 # H1 +9447 2047 3 0.4238 1.318076844446749e+01 1.891203145676342e+01 3.957748950356755e+01 0 0 0 # H2 +9448 2048 1 -0.8476 1.275186000414181e+01 2.874273755688134e+01 6.624015669963663e+01 0 0 0 # O +9449 2048 2 0.4238 1.190707302236273e+01 2.832748127307529e+01 6.590268018788785e+01 0 0 0 # H1 +9450 2048 3 0.4238 1.253177688247352e+01 2.943274125145670e+01 6.692968664053588e+01 0 0 0 # H2 +9451 2049 1 -0.8476 8.342958090770063e+00 2.781140220063991e+01 6.533807735026311e+01 0 0 0 # O +9452 2049 2 0.4238 7.716159962482080e+00 2.764493572480074e+01 6.457688996778892e+01 0 0 0 # H1 +9453 2049 3 0.4238 8.312493102074914e+00 2.877880298546793e+01 6.558947507939196e+01 0 0 0 # H2 +9454 2050 1 -0.8476 1.022284276777708e+01 5.157581294316135e+00 6.518069718347729e+01 0 0 0 # O +9455 2050 2 0.4238 1.102898223978567e+01 4.601428845629207e+00 6.538275366389178e+01 0 0 0 # H1 +9456 2050 3 0.4238 1.034403133429422e+01 6.072460361950852e+00 6.556579825267993e+01 0 0 0 # H2 +9457 2051 1 -0.8476 3.537638602012282e+01 1.500251596940278e+00 4.264042874053765e+01 0 0 0 # O +9458 2051 2 0.4238 3.454469556564963e+01 2.047802310338976e+00 4.273247455087620e+01 0 0 0 # H1 +9459 2051 3 0.4238 3.554634190256736e+01 1.312299704817520e+00 4.167307032234010e+01 0 0 0 # H2 +9460 2052 1 -0.8476 1.716994622889205e+01 2.923018592357596e+01 2.834407162442265e+01 0 0 0 # O +9461 2052 2 0.4238 1.802110546598399e+01 2.883197522835854e+01 2.800209297273000e+01 0 0 0 # H1 +9462 2052 3 0.4238 1.640677328240258e+01 2.862097508183557e+01 2.812861303299844e+01 0 0 0 # H2 +9463 2053 1 -0.8476 3.885065227108124e+00 2.029549954979744e+01 2.498048637145236e+01 0 0 0 # O +9464 2053 2 0.4238 4.689667692113717e+00 1.970240626112503e+01 2.500961441944804e+01 0 0 0 # H1 +9465 2053 3 0.4238 3.071916606541320e+00 1.974505203068152e+01 2.479130374655728e+01 0 0 0 # H2 +9466 2054 1 -0.8476 4.414878013800378e+00 1.597932702991255e+00 5.546670522594194e+01 0 0 0 # O +9467 2054 2 0.4238 4.036204600126772e+00 1.377177314431512e+00 5.636551929412209e+01 0 0 0 # H1 +9468 2054 3 0.4238 3.904648047730554e+00 2.360010659119169e+00 5.506808787916350e+01 0 0 0 # H2 +9469 2055 1 -0.8476 3.238339327084989e+01 3.470297096812897e+01 5.626497833114141e+01 0 0 0 # O +9470 2055 2 0.4238 3.317517429073163e+01 3.419979549834688e+01 5.591872626488025e+01 0 0 0 # H1 +9471 2055 3 0.4238 3.163254609829012e+01 3.406535044602703e+01 5.643720439770861e+01 0 0 0 # H2 +9472 2056 1 -0.8476 1.588829795175421e+01 1.083681617935660e+01 4.363577019924718e+01 0 0 0 # O +9473 2056 2 0.4238 1.552586325395056e+01 1.175828051494842e+01 4.377554785417384e+01 0 0 0 # H1 +9474 2056 3 0.4238 1.688750666933196e+01 1.086368646556783e+01 4.366497894990572e+01 0 0 0 # H2 +9475 2057 1 -0.8476 1.555148848616465e+01 1.646976433520092e+01 3.261626683401521e+01 0 0 0 # O +9476 2057 2 0.4238 1.486913806914652e+01 1.716503830479929e+01 3.239046791784576e+01 0 0 0 # H1 +9477 2057 3 0.4238 1.604368786773075e+01 1.620420576193969e+01 3.178728459910052e+01 0 0 0 # H2 +9478 2058 1 -0.8476 2.729121976901152e+01 2.115059916120400e+01 5.307531486898352e+01 0 0 0 # O +9479 2058 2 0.4238 2.749636802641872e+01 2.053924148020517e+01 5.231101832918712e+01 0 0 0 # H1 +9480 2058 3 0.4238 2.653931672492088e+01 2.077026588045606e+01 5.361381429142366e+01 0 0 0 # H2 +9481 2059 1 -0.8476 3.554688021225087e+01 5.521033631411890e+00 5.126546429889118e+01 0 0 0 # O +9482 2059 2 0.4238 3.565083937119732e+01 5.783705915387392e+00 5.030619949148647e+01 0 0 0 # H1 +9483 2059 3 0.4238 3.575697584057252e+01 4.548907084326390e+00 5.136949798349551e+01 0 0 0 # H2 +9484 2060 1 -0.8476 1.728637719716884e+01 2.062290938166012e+00 5.210378632968479e+01 0 0 0 # O +9485 2060 2 0.4238 1.690261844449224e+01 1.325798981485073e+00 5.266083394311048e+01 0 0 0 # H1 +9486 2060 3 0.4238 1.655160424399988e+01 2.517051860943390e+00 5.160050267663536e+01 0 0 0 # H2 +9487 2061 1 -0.8476 1.385292290319467e+01 3.268796506673338e+01 4.126153862849839e+01 0 0 0 # O +9488 2061 2 0.4238 1.334451164372893e+01 3.306548610125716e+01 4.203548247102441e+01 0 0 0 # H1 +9489 2061 3 0.4238 1.467558128462606e+01 3.222798203406404e+01 4.159566735651979e+01 0 0 0 # H2 +9490 2062 1 -0.8476 8.016722289836908e+00 3.507410437541623e+01 4.183680769647994e+01 0 0 0 # O +9491 2062 2 0.4238 7.444989395434789e+00 3.526350923154646e+01 4.103853423868090e+01 0 0 0 # H1 +9492 2062 3 0.4238 8.850176034539489e+00 3.460427344158457e+01 4.154593493728579e+01 0 0 0 # H2 +9493 2063 1 -0.8476 1.657540286019497e+01 3.168002581843367e+00 5.772532822096751e+01 0 0 0 # O +9494 2063 2 0.4238 1.594950034942610e+01 3.683015186383122e+00 5.831099126316885e+01 0 0 0 # H1 +9495 2063 3 0.4238 1.653104728065913e+01 2.197491226958146e+00 5.796225315729469e+01 0 0 0 # H2 +9496 2064 1 -0.8476 1.402033561497543e+01 4.368621752887694e+00 4.536842108040756e+01 0 0 0 # O +9497 2064 2 0.4238 1.451549006014818e+01 3.631669759683708e+00 4.490829385503420e+01 0 0 0 # H1 +9498 2064 3 0.4238 1.314050632955397e+01 4.512558632590752e+00 4.491545769614905e+01 0 0 0 # H2 +9499 2065 1 -0.8476 2.768906988167821e+01 6.113191846216030e+00 6.411413402811050e+01 0 0 0 # O +9500 2065 2 0.4238 2.853049673283931e+01 5.704759492315282e+00 6.376033029064288e+01 0 0 0 # H1 +9501 2065 3 0.4238 2.789205569067044e+01 7.013095927389743e+00 6.450009078888593e+01 0 0 0 # H2 +9502 2066 1 -0.8476 2.071721134874684e+00 3.654638718892775e+01 6.995598315695770e+01 0 0 0 # O +9503 2066 2 0.4238 2.383760883655432e+00 3.590749192761878e+01 6.925282083693422e+01 0 0 0 # H1 +9504 2066 3 0.4238 2.861361435424688e+00 3.744006602744874e-01 7.036426187042636e+01 0 1 0 # H2 +9505 2067 1 -0.8476 1.240536970584928e+01 3.128338117803344e+01 3.909414966151977e+01 0 0 0 # O +9506 2067 2 0.4238 1.228906670464673e+01 3.201355654555061e+01 3.842086610402158e+01 0 0 0 # H1 +9507 2067 3 0.4238 1.267062589039930e+01 3.167965097341937e+01 3.997312782264292e+01 0 0 0 # H2 +9508 2068 1 -0.8476 2.741134287058457e+01 1.452846923879740e+01 5.289084862793838e+01 0 0 0 # O +9509 2068 2 0.4238 2.704840328854215e+01 1.405772834161251e+01 5.369500725172439e+01 0 0 0 # H1 +9510 2068 3 0.4238 2.836890420269438e+01 1.476913814093532e+01 5.304942982059755e+01 0 0 0 # H2 +9511 2069 1 -0.8476 2.280919143880185e+01 1.000416801021462e+01 2.511559772073345e+01 0 0 0 # O +9512 2069 2 0.4238 2.345615255405873e+01 9.267988021898757e+00 2.491691816278962e+01 0 0 0 # H1 +9513 2069 3 0.4238 2.291790800927516e+01 1.029600147513859e+01 2.606586460906046e+01 0 0 0 # H2 +9514 2070 1 -0.8476 6.171227434150448e+00 1.560139311164872e+01 2.957764827972608e+01 0 0 0 # O +9515 2070 2 0.4238 6.825776178459683e+00 1.574610552419708e+01 3.031968430481874e+01 0 0 0 # H1 +9516 2070 3 0.4238 5.286793957476462e+00 1.533475422655355e+01 2.996062912820339e+01 0 0 0 # H2 +9517 2071 1 -0.8476 3.428812447097938e+01 1.985975658051463e+00 2.468983637929587e+01 0 0 0 # O +9518 2071 2 0.4238 3.518996344708691e+01 2.353267760131241e+00 2.446229273979984e+01 0 0 0 # H1 +9519 2071 3 0.4238 3.365084436820745e+01 2.740464461138540e+00 2.484672439502040e+01 0 0 0 # H2 +9520 2072 1 -0.8476 3.007251679436938e+01 2.026459634466429e+01 5.325526169009458e+01 0 0 0 # O +9521 2072 2 0.4238 2.936509314480339e+01 2.092268992190778e+01 5.299746749376368e+01 0 0 0 # H1 +9522 2072 3 0.4238 3.097314161006486e+01 2.068816592676464e+01 5.315801473136716e+01 0 0 0 # H2 +9523 2073 1 -0.8476 1.023285147516534e+01 2.438802886398410e+01 7.007223900939670e+01 0 0 0 # O +9524 2073 2 0.4238 1.010418554694362e+01 2.421383417255621e+01 6.909597341241573e+01 0 0 0 # H1 +9525 2073 3 0.4238 9.665291073352588e+00 2.516302909973535e+01 7.035016535055695e+01 0 0 0 # H2 +9526 2074 1 -0.8476 1.816801243965816e+01 2.538737227328801e+01 3.030832937058061e+01 0 0 0 # O +9527 2074 2 0.4238 1.756107198552819e+01 2.561754633078029e+01 3.106901090491630e+01 0 0 0 # H1 +9528 2074 3 0.4238 1.788876814810051e+01 2.589552797002251e+01 2.949359406493098e+01 0 0 0 # H2 +9529 2075 1 -0.8476 2.928386529890864e+01 7.925383465535374e+00 4.752976227919149e+01 0 0 0 # O +9530 2075 2 0.4238 3.024507109846226e+01 7.863891487084702e+00 4.779864009980419e+01 0 0 0 # H1 +9531 2075 3 0.4238 2.873421847153051e+01 7.334022130944837e+00 4.811982436910679e+01 0 0 0 # H2 +9532 2076 1 -0.8476 3.451039910505239e+01 1.513913667580668e+01 2.920317047082672e+01 0 0 0 # O +9533 2076 2 0.4238 3.395184268644911e+01 1.586907614358858e+01 2.959712009049088e+01 0 0 0 # H1 +9534 2076 3 0.4238 3.393755031890537e+01 1.433821941162962e+01 2.902890342329810e+01 0 0 0 # H2 +9535 2077 1 -0.8476 7.418432691513096e-01 3.386510403774132e+00 4.784889632793882e+01 0 0 0 # O +9536 2077 2 0.4238 1.529502881249272e+00 2.865354963339295e+00 4.817750332248702e+01 0 0 0 # H1 +9537 2077 3 0.4238 7.223283266175973e-01 3.366282266959005e+00 4.684929480675118e+01 0 0 0 # H2 +9538 2078 1 -0.8476 1.584465843888625e+01 2.066926367742265e+01 3.855248733650168e+01 0 0 0 # O +9539 2078 2 0.4238 1.615177370969814e+01 2.154856427442753e+01 3.891649816632852e+01 0 0 0 # H1 +9540 2078 3 0.4238 1.648892362489780e+01 2.035355757050123e+01 3.785589187807552e+01 0 0 0 # H2 +9541 2079 1 -0.8476 3.143549756923492e+01 2.405044256565951e+01 6.118124746903653e+01 0 0 0 # O +9542 2079 2 0.4238 3.140522075396790e+01 2.326462097261329e+01 6.056354133067133e+01 0 0 0 # H1 +9543 2079 3 0.4238 3.187785344573310e+01 2.378432743710878e+01 6.203769195044481e+01 0 0 0 # H2 +9544 2080 1 -0.8476 1.123717853118814e+01 7.004875376197941e+00 5.905701737928162e+01 0 0 0 # O +9545 2080 2 0.4238 1.072791764455255e+01 7.856539008964399e+00 5.893326111475697e+01 0 0 0 # H1 +9546 2080 3 0.4238 1.133344013857903e+01 6.813001293928814e+00 6.003370117807528e+01 0 0 0 # H2 +9547 2081 1 -0.8476 3.010927930321975e+01 2.824918696966251e+01 5.636838275415980e+01 0 0 0 # O +9548 2081 2 0.4238 3.068465808200742e+01 2.831334755199488e+01 5.555302032460209e+01 0 0 0 # H1 +9549 2081 3 0.4238 2.915605820511930e+01 2.812142525010070e+01 5.609444902059357e+01 0 0 0 # H2 +9550 2082 1 -0.8476 2.071220170093348e+01 1.101620465329298e+01 4.534617878964288e+01 0 0 0 # O +9551 2082 2 0.4238 2.075774139770299e+01 1.013457353343755e+01 4.487644917096831e+01 0 0 0 # H1 +9552 2082 3 0.4238 2.011621772087858e+01 1.093769369431101e+01 4.614532354051875e+01 0 0 0 # H2 +9553 2083 1 -0.8476 2.529752295901866e+01 2.319316756256610e+01 4.485404069533919e+01 0 0 0 # O +9554 2083 2 0.4238 2.597515170256182e+01 2.378781010128173e+01 4.528672159423404e+01 0 0 0 # H1 +9555 2083 3 0.4238 2.454800881553877e+01 2.302155488139638e+01 4.549339259957279e+01 0 0 0 # H2 +9556 2084 1 -0.8476 2.255027604386453e+01 4.956899441206521e-01 5.742241868563229e+01 0 1 0 # O +9557 2084 2 0.4238 2.262140290554953e+01 3.613840920728980e+01 5.756463242392223e+01 0 0 0 # H1 +9558 2084 3 0.4238 2.198361531683579e+01 8.961897993340282e-01 5.814248022416086e+01 0 1 0 # H2 +9559 2085 1 -0.8476 3.062986288958542e+01 2.684605565651037e+00 5.721138901750787e+01 0 0 0 # O +9560 2085 2 0.4238 3.114347635533483e+01 3.542548516940082e+00 5.720006492496050e+01 0 0 0 # H1 +9561 2085 3 0.4238 2.986536815763025e+01 2.745311598057345e+00 5.656962915954460e+01 0 0 0 # H2 +9562 2086 1 -0.8476 1.743643325243904e+01 2.332596238473455e+00 2.892203378647019e+01 0 0 0 # O +9563 2086 2 0.4238 1.728912827652132e+01 2.970911125310724e+00 2.967757899689559e+01 0 0 0 # H1 +9564 2086 3 0.4238 1.823669442597234e+01 2.618813282516259e+00 2.839510393361217e+01 0 0 0 # H2 +9565 2087 1 -0.8476 2.428183375454915e+01 3.062596358229276e+01 3.840361641917945e+01 0 0 0 # O +9566 2087 2 0.4238 2.489698004621936e+01 3.138242236777313e+01 3.818144899918607e+01 0 0 0 # H1 +9567 2087 3 0.4238 2.334690520535910e+01 3.097051927012046e+01 3.848837018174911e+01 0 0 0 # H2 +9568 2088 1 -0.8476 2.635937695480125e+01 2.638385983745771e+01 2.508575692694571e+01 0 0 0 # O +9569 2088 2 0.4238 2.580745313539848e+01 2.556146659150116e+01 2.522375177986296e+01 0 0 0 # H1 +9570 2088 3 0.4238 2.579348348534288e+01 2.710053545810089e+01 2.467816170244494e+01 0 0 0 # H2 +9571 2089 1 -0.8476 1.464554981606892e+01 3.375304377448850e+01 3.085518198832386e+01 0 0 0 # O +9572 2089 2 0.4238 1.553494225799150e+01 3.371455230316373e+01 3.131069565654652e+01 0 0 0 # H1 +9573 2089 3 0.4238 1.470914355031706e+01 3.434129156095509e+01 3.004900980675027e+01 0 0 0 # H2 +9574 2090 1 -0.8476 3.069226964083292e+01 2.740173313890311e+01 4.863465579514180e+01 0 0 0 # O +9575 2090 2 0.4238 3.036326047631372e+01 2.647896181047228e+01 4.883525304442240e+01 0 0 0 # H1 +9576 2090 3 0.4238 3.071603541499925e+01 2.793788594102046e+01 4.947843809584182e+01 0 0 0 # H2 +9577 2091 1 -0.8476 3.501221223141376e+00 7.617448246635012e+00 5.628084746052747e+01 0 0 0 # O +9578 2091 2 0.4238 2.781791551296056e+00 7.633238746076961e+00 5.558646657152379e+01 0 0 0 # H1 +9579 2091 3 0.4238 3.212206861369123e+00 7.043777635599342e+00 5.704724548926558e+01 0 0 0 # H2 +9580 2092 1 -0.8476 4.181283265180452e+00 2.381738865722255e+00 3.213734598420989e+01 0 0 0 # O +9581 2092 2 0.4238 4.746393286324688e+00 1.864867302589681e+00 3.149431591155304e+01 0 0 0 # H1 +9582 2092 3 0.4238 4.371818008494507e+00 2.074837861396935e+00 3.306981662945272e+01 0 0 0 # H2 +9583 2093 1 -0.8476 1.012072504983459e+01 1.447839171835494e+01 2.488081528702594e+01 0 0 0 # O +9584 2093 2 0.4238 9.726506452954435e+00 1.436511671352381e+01 2.396880998088233e+01 0 0 0 # H1 +9585 2093 3 0.4238 9.408226995164112e+00 1.477291600240826e+01 2.551767883045087e+01 0 0 0 # H2 +9586 2094 1 -0.8476 1.982894333529930e+01 1.730922680084554e+01 6.714821331641802e+01 0 0 0 # O +9587 2094 2 0.4238 2.058033741490737e+01 1.715518302693464e+01 6.650659763949565e+01 0 0 0 # H1 +9588 2094 3 0.4238 1.912878858033435e+01 1.660754981116459e+01 6.701620594816497e+01 0 0 0 # H2 +9589 2095 1 -0.8476 1.171314608709583e+01 1.240406620157223e+00 3.836907156002377e+01 0 0 0 # O +9590 2095 2 0.4238 1.186865396116442e+01 2.826336245601103e-01 3.812724243667389e+01 0 0 0 # H1 +9591 2095 3 0.4238 1.234272656162198e+01 1.820985267791865e+00 3.785278676181942e+01 0 0 0 # H2 +9592 2096 1 -0.8476 2.535935645987001e+01 8.563220513118434e+00 4.300715838964585e+01 0 0 0 # O +9593 2096 2 0.4238 2.447588470350849e+01 8.118696319057968e+00 4.315504044297657e+01 0 0 0 # H1 +9594 2096 3 0.4238 2.558933955840532e+01 9.121198772430446e+00 4.380450476341194e+01 0 0 0 # H2 +9595 2097 1 -0.8476 2.198602010736964e+01 1.795007385835609e+01 5.389981494152747e+01 0 0 0 # O +9596 2097 2 0.4238 2.229240889941568e+01 1.890039738475248e+01 5.384500324006188e+01 0 0 0 # H1 +9597 2097 3 0.4238 2.177101431848981e+01 1.772345492525153e+01 5.484976735388893e+01 0 0 0 # H2 +9598 2098 1 -0.8476 3.035535493151234e+01 2.965173894898326e+01 5.067737996483403e+01 0 0 0 # O +9599 2098 2 0.4238 3.129550897040587e+01 2.954349808432790e+01 5.035428937795751e+01 0 0 0 # H1 +9600 2098 3 0.4238 3.036086447651282e+01 2.985855124261849e+01 5.165574162983473e+01 0 0 0 # H2 +9601 2099 1 -0.8476 8.100824777143785e-01 1.950537124286383e+01 3.387826458002389e+01 0 0 0 # O +9602 2099 2 0.4238 1.589707704698330e+00 2.012304116694644e+01 3.377500957723792e+01 0 0 0 # H1 +9603 2099 3 0.4238 2.469238212463760e-01 1.980529410334281e+01 3.464825927368375e+01 0 0 0 # H2 +9604 2100 1 -0.8476 2.896315423051508e+01 1.225210808466817e+00 3.092582379778936e+01 0 0 0 # O +9605 2100 2 0.4238 2.886538851911874e+01 1.466621718910444e+00 3.189130598913317e+01 0 0 0 # H1 +9606 2100 3 0.4238 2.983915667014356e+01 1.565645087246495e+00 3.058418443893103e+01 0 0 0 # H2 +9607 2101 1 -0.8476 3.054229000584779e+01 7.370605387403854e+00 5.135791049115876e+01 0 0 0 # O +9608 2101 2 0.4238 2.996051977654900e+01 6.576200100677828e+00 5.153242937969992e+01 0 0 0 # H1 +9609 2101 3 0.4238 3.123290754560095e+01 7.442500706189779e+00 5.207754350764596e+01 0 0 0 # H2 +9610 2102 1 -0.8476 2.814313593038817e+00 2.476410881473628e+01 4.193879214109911e+01 0 0 0 # O +9611 2102 2 0.4238 3.520681377167795e+00 2.486114729068763e+01 4.123763503314750e+01 0 0 0 # H1 +9612 2102 3 0.4238 3.022299009379441e+00 2.536905550346890e+01 4.270741088316571e+01 0 0 0 # H2 +9613 2103 1 -0.8476 3.051844090889447e+01 3.238856858481957e+01 7.006457280376364e+01 0 0 0 # O +9614 2103 2 0.4238 3.026492867297097e+01 3.232913906437100e+01 6.909907143969441e+01 0 0 0 # H1 +9615 2103 3 0.4238 3.108888129159672e+01 3.160422478751437e+01 7.030828529997680e+01 0 0 0 # H2 +9616 2104 1 -0.8476 3.554311807704878e+01 2.482248149128480e+01 6.292818836127088e+01 0 0 0 # O +9617 2104 2 0.4238 3.593199715343653e+01 2.499177267543230e+01 6.202259089324720e+01 0 0 0 # H1 +9618 2104 3 0.4238 3.465091470926833e+01 2.526890181722399e+01 6.299656419701051e+01 0 0 0 # H2 +9619 2105 1 -0.8476 2.920231509577302e+01 3.169623773862613e+00 2.794771447423762e+01 0 0 0 # O +9620 2105 2 0.4238 2.879338694737661e+01 3.653842459657006e+00 2.872121512547967e+01 0 0 0 # H1 +9621 2105 3 0.4238 2.879950472613968e+01 3.502853216843817e+00 2.709525030182344e+01 0 0 0 # H2 +9622 2106 1 -0.8476 2.284657042842485e+01 6.641237014449191e+00 3.473722533713401e+01 0 0 0 # O +9623 2106 2 0.4238 2.208474276145560e+01 5.994179111265223e+00 3.476768642911868e+01 0 0 0 # H1 +9624 2106 3 0.4238 2.256446587249112e+01 7.465366531254509e+00 3.424608303722651e+01 0 0 0 # H2 +9625 2107 1 -0.8476 5.546501730418926e+00 1.670548671056036e+01 3.609262413955222e+01 0 0 0 # O +9626 2107 2 0.4238 6.165165714998778e+00 1.732233911961403e+01 3.657918472171107e+01 0 0 0 # H1 +9627 2107 3 0.4238 5.517695038048189e+00 1.582330446831505e+01 3.656264316423155e+01 0 0 0 # H2 +9628 2108 1 -0.8476 1.233228385851800e+01 2.240201220028562e+01 7.001922764085587e+01 0 0 0 # O +9629 2108 2 0.4238 1.210401190954151e+01 2.319761531939590e+01 7.058038786584886e+01 0 0 0 # H1 +9630 2108 3 0.4238 1.282634454831257e+01 2.270072899557668e+01 6.920273176703569e+01 0 0 0 # H2 +9631 2109 1 -0.8476 5.134586706732434e+00 9.816618951761519e+00 3.744900295850560e+01 0 0 0 # O +9632 2109 2 0.4238 5.853823125445885e+00 9.815426579062862e+00 3.675424345960430e+01 0 0 0 # H1 +9633 2109 3 0.4238 4.379294836531424e+00 9.234528143236961e+00 3.714784239110154e+01 0 0 0 # H2 +9634 2110 1 -0.8476 2.163627608907909e+01 2.429717659070052e+01 3.531321740071774e+01 0 0 0 # O +9635 2110 2 0.4238 2.223896019071565e+01 2.378338406160627e+01 3.470265836087327e+01 0 0 0 # H1 +9636 2110 3 0.4238 2.197703859740195e+01 2.423115737560637e+01 3.625104233284376e+01 0 0 0 # H2 +9637 2111 1 -0.8476 1.155283674435353e+00 2.729460149691932e+01 6.734043609837832e+01 0 0 0 # O +9638 2111 2 0.4238 4.549797401300500e-01 2.758627472389826e+01 6.799196839369377e+01 0 0 0 # H1 +9639 2111 3 0.4238 1.314729283206773e+00 2.631242564871283e+01 6.743993936976626e+01 0 0 0 # H2 +9640 2112 1 -0.8476 3.452758993176432e+00 1.687479788767115e+01 5.961783430978493e+01 0 0 0 # O +9641 2112 2 0.4238 3.286672907032185e+00 1.699099972735736e+01 6.059707164817710e+01 0 0 0 # H1 +9642 2112 3 0.4238 2.791695952655020e+00 1.622513399807483e+01 5.924243358368319e+01 0 0 0 # H2 +9643 2113 1 -0.8476 3.008837676308977e+01 2.836157089307046e+00 4.293208723966265e+01 0 0 0 # O +9644 2113 2 0.4238 2.997930899499201e+01 1.845703161772176e+00 4.284783485954667e+01 0 0 0 # H1 +9645 2113 3 0.4238 3.098324944181157e+01 3.040374246737236e+00 4.332893917715138e+01 0 0 0 # H2 +9646 2114 1 -0.8476 1.262229460671096e+00 2.724818580265864e+01 3.653620570332878e+01 0 0 0 # O +9647 2114 2 0.4238 9.966191204715237e-01 2.776591912384720e+01 3.572294277895752e+01 0 0 0 # H1 +9648 2114 3 0.4238 2.239631743420473e+00 2.704089688728010e+01 3.649486192116255e+01 0 0 0 # H2 +9649 2115 1 -0.8476 3.264608149166924e+01 1.443306123604796e+01 7.046220883283519e+01 0 0 0 # O +9650 2115 2 0.4238 3.194327302987577e+01 1.513440245936134e+01 7.058126329745156e+01 0 0 0 # H1 +9651 2115 3 0.4238 3.299578090350614e+01 1.446718113767039e+01 6.952597202474207e+01 0 0 0 # H2 +9652 2116 1 -0.8476 2.597811955273630e+01 1.057761222382439e+00 5.125875680442239e+01 0 0 0 # O +9653 2116 2 0.4238 2.607726778728792e+01 6.348628541212006e-02 5.121900501601343e+01 0 0 0 # H1 +9654 2116 3 0.4238 2.547112787219637e+01 1.374479300762254e+00 5.045710705469202e+01 0 0 0 # H2 +9655 2117 1 -0.8476 1.587343658102043e+01 1.006169838874947e+01 7.001155365738063e+01 0 0 0 # O +9656 2117 2 0.4238 1.538856237571555e+01 9.192747576419698e+00 6.991248451484117e+01 0 0 0 # H1 +9657 2117 3 0.4238 1.565672777497173e+01 1.065461454302107e+01 6.923600164215982e+01 0 0 0 # H2 +9658 2118 1 -0.8476 7.880554702018366e+00 2.946297608828245e+01 5.084721776527620e+01 0 0 0 # O +9659 2118 2 0.4238 7.083759978890869e+00 2.889980668310974e+01 5.106619630514598e+01 0 0 0 # H1 +9660 2118 3 0.4238 8.678972481474515e+00 2.887491783785818e+01 5.071795155872098e+01 0 0 0 # H2 +9661 2119 1 -0.8476 2.850674306485968e+01 1.809002830474039e+01 5.347263444015861e+01 0 0 0 # O +9662 2119 2 0.4238 2.911413170004775e+01 1.887141715459018e+01 5.332944323411643e+01 0 0 0 # H1 +9663 2119 3 0.4238 2.807800574116893e+01 1.783776941691315e+01 5.260514209635508e+01 0 0 0 # H2 +9664 2120 1 -0.8476 2.599800911660935e+01 2.264710678496069e+01 3.965633339926200e+01 0 0 0 # O +9665 2120 2 0.4238 2.584627594835312e+01 2.181030540701627e+01 4.018238826946994e+01 0 0 0 # H1 +9666 2120 3 0.4238 2.573343199108050e+01 2.249475764854891e+01 3.870408242939564e+01 0 0 0 # H2 +9667 2121 1 -0.8476 6.852486882885976e-01 7.149093029653515e-01 5.934128117833458e+01 0 0 0 # O +9668 2121 2 0.4238 1.601418607298951e+00 6.311754128040634e-01 5.894934429192372e+01 0 0 0 # H1 +9669 2121 3 0.4238 1.461243869107915e-01 1.355582168909455e+00 5.879458522032067e+01 0 0 0 # H2 +9670 2122 1 -0.8476 3.555436872410186e+01 4.156536983415362e+00 3.883475668930358e+01 0 0 0 # O +9671 2122 2 0.4238 3.547301045683812e+01 4.755108036293349e+00 3.963167999709591e+01 0 0 0 # H1 +9672 2122 3 0.4238 3.572507980960452e+01 3.219068923656594e+00 3.913807927558531e+01 0 0 0 # H2 +9673 2123 1 -0.8476 2.765672953757580e+01 1.041783708213315e+01 5.502031755035940e+01 0 0 0 # O +9674 2123 2 0.4238 2.812426869009212e+01 1.012519082465861e+01 5.585443896334323e+01 0 0 0 # H1 +9675 2123 3 0.4238 2.819048724011411e+01 1.013651711598292e+01 5.422284967519879e+01 0 0 0 # H2 +9676 2124 1 -0.8476 3.484983155749385e+00 4.931596467708303e+00 6.143073036411752e+01 0 0 0 # O +9677 2124 2 0.4238 3.015232433947275e+00 4.283097148668129e+00 6.083175113864988e+01 0 0 0 # H1 +9678 2124 3 0.4238 2.908917113401293e+00 5.737685587633343e+00 6.156623484321769e+01 0 0 0 # H2 +9679 2125 1 -0.8476 2.754340439308978e+01 1.819321143853346e+01 6.406491340360158e+01 0 0 0 # O +9680 2125 2 0.4238 2.846542255628970e+01 1.809798800856627e+01 6.368966919974696e+01 0 0 0 # H1 +9681 2125 3 0.4238 2.688139352708701e+01 1.823278646828371e+01 6.331646925825341e+01 0 0 0 # H2 +9682 2126 1 -0.8476 3.554718467652437e+01 1.463531416941409e+01 5.674347979469449e+01 0 0 0 # O +9683 2126 2 0.4238 3.585564401765692e+01 1.439768442708830e+01 5.766455425037547e+01 0 0 0 # H1 +9684 2126 3 0.4238 3.500353808744275e+01 1.388378504497915e+01 5.636978797988824e+01 0 0 0 # H2 +9685 2127 1 -0.8476 2.061304015530139e+01 3.078008111418585e+01 6.077524963935897e+01 0 0 0 # O +9686 2127 2 0.4238 2.142857061277638e+01 3.085571054481067e+01 6.020150450553072e+01 0 0 0 # H1 +9687 2127 3 0.4238 1.979820729278212e+01 3.094612991613694e+01 6.021985030984683e+01 0 0 0 # H2 +9688 2128 1 -0.8476 4.162890738036135e+00 1.344570343804364e+01 2.799872295451227e+01 0 0 0 # O +9689 2128 2 0.4238 5.051319921728918e+00 1.300690849504033e+01 2.786401691040793e+01 0 0 0 # H1 +9690 2128 3 0.4238 4.216277439734273e+00 1.440182117952003e+01 2.771065723741520e+01 0 0 0 # H2 +9691 2129 1 -0.8476 2.673808693506098e+01 1.047751304663620e-01 3.019270117749504e+01 0 0 0 # O +9692 2129 2 0.4238 2.636363501390640e+01 3.501658977563514e-01 2.929851872130564e+01 0 0 0 # H1 +9693 2129 3 0.4238 2.762737137399839e+01 5.457269510504036e-01 3.031405937226635e+01 0 0 0 # H2 +9694 2130 1 -0.8476 3.870434935543598e+00 1.444738984646213e+01 7.005449220352797e+01 0 0 0 # O +9695 2130 2 0.4238 4.394813429383746e+00 1.515736527838644e+01 7.052455103140692e+01 0 0 0 # H1 +9696 2130 3 0.4238 4.256619015488998e+00 1.429502216488365e+01 6.914474544909025e+01 0 0 0 # H2 +9697 2131 1 -0.8476 9.822596803537454e+00 3.809819207779434e+00 3.557007412718736e+01 0 0 0 # O +9698 2131 2 0.4238 9.203817901843783e+00 4.290202620806269e+00 3.619163480426819e+01 0 0 0 # H1 +9699 2131 3 0.4238 9.289040379067528e+00 3.328894055972781e+00 3.487435740030826e+01 0 0 0 # H2 +9700 2132 1 -0.8476 3.344500502705505e+01 2.356040293971236e+01 5.466525422840642e+01 0 0 0 # O +9701 2132 2 0.4238 3.442407293151046e+01 2.351051002064762e+01 5.446794751743175e+01 0 0 0 # H1 +9702 2132 3 0.4238 3.327729779960632e+01 2.324980269764760e+01 5.560087967559930e+01 0 0 0 # H2 +9703 2133 1 -0.8476 6.672929653756327e-01 2.754178661611062e+00 6.285874328911787e+01 0 0 0 # O +9704 2133 2 0.4238 2.079094682243024e-01 3.513606782325128e+00 6.239806014625903e+01 0 0 0 # H1 +9705 2133 3 0.4238 1.538508130084574e+00 3.070177103614525e+00 6.323440583287675e+01 0 0 0 # H2 +9706 2134 1 -0.8476 2.570992524721046e+01 3.072179794040596e+01 4.131951850623120e+01 0 0 0 # O +9707 2134 2 0.4238 2.508401599416108e+01 3.036271657362160e+01 4.201182724686170e+01 0 0 0 # H1 +9708 2134 3 0.4238 2.664581717424551e+01 3.044943483917148e+01 4.154294154358569e+01 0 0 0 # H2 +9709 2135 1 -0.8476 2.158702519676633e+01 1.474333310598863e+01 5.456488107693838e+01 0 0 0 # O +9710 2135 2 0.4238 2.231893553768285e+01 1.461326712271748e+01 5.523374825088673e+01 0 0 0 # H1 +9711 2135 3 0.4238 2.188025245627483e+01 1.540443169085998e+01 5.387425843237686e+01 0 0 0 # H2 +9712 2136 1 -0.8476 2.541514472204061e+01 3.225118260191336e+00 4.744448661386819e+01 0 0 0 # O +9713 2136 2 0.4238 2.522554920160116e+01 2.347066673129648e+00 4.788388639655242e+01 0 0 0 # H1 +9714 2136 3 0.4238 2.540915648148938e+01 3.108978864156727e+00 4.645127515606668e+01 0 0 0 # H2 +9715 2137 1 -0.8476 1.484891159731357e+01 4.860735134444705e+00 5.921775539584903e+01 0 0 0 # O +9716 2137 2 0.4238 1.437040259498257e+01 5.391712487190997e+00 5.851840899248496e+01 0 0 0 # H1 +9717 2137 3 0.4238 1.508489562544410e+01 5.456656883549871e+00 5.998533732107956e+01 0 0 0 # H2 +9718 2138 1 -0.8476 3.016490620107136e+01 1.508708950107455e+01 6.772638359090962e+01 0 0 0 # O +9719 2138 2 0.4238 2.916600944710632e+01 1.504141715489602e+01 6.773699149814165e+01 0 0 0 # H1 +9720 2138 3 0.4238 3.053318033042626e+01 1.424088992244269e+01 6.734126847337239e+01 0 0 0 # H2 +9721 2139 1 -0.8476 7.961653247829168e+00 3.864875016920153e-01 2.504885139819971e+01 0 0 0 # O +9722 2139 2 0.4238 7.229060908242712e+00 1.064170968038768e+00 2.511246581761861e+01 0 0 0 # H1 +9723 2139 3 0.4238 8.823430892429114e+00 8.463600074952724e-01 2.483472578553405e+01 0 0 0 # H2 +9724 2140 1 -0.8476 2.614198613735271e+01 2.247804531629112e+01 2.530762262479794e+01 0 0 0 # O +9725 2140 2 0.4238 2.553537257259746e+01 2.323213495181365e+01 2.555934073752130e+01 0 0 0 # H1 +9726 2140 3 0.4238 2.560067553224408e+01 2.172637156869244e+01 2.493084336764414e+01 0 0 0 # H2 +9727 2141 1 -0.8476 7.806695008497375e+00 1.191173920209172e+01 3.454760155866752e+01 0 0 0 # O +9728 2141 2 0.4238 7.013858798830467e+00 1.134155168946143e+01 3.433245005778020e+01 0 0 0 # H1 +9729 2141 3 0.4238 8.203603049509095e+00 1.226418597351979e+01 3.370011202928039e+01 0 0 0 # H2 +9730 2142 1 -0.8476 7.571980271374954e+00 3.529759438862089e+01 2.891343971585112e+01 0 0 0 # O +9731 2142 2 0.4238 8.128892618703725e+00 3.606426111175328e+01 2.859396529130829e+01 0 0 0 # H1 +9732 2142 3 0.4238 8.162513805749343e+00 3.460976525951184e+01 2.933552308057795e+01 0 0 0 # H2 +9733 2143 1 -0.8476 3.121171493181238e+01 3.542836846533339e+01 5.384335623337049e+01 0 0 0 # O +9734 2143 2 0.4238 3.143252066305721e+01 3.503004218931498e+01 5.473362260527123e+01 0 0 0 # H1 +9735 2143 3 0.4238 3.109789060886369e+01 3.469763697871129e+01 5.317025243502242e+01 0 0 0 # H2 +9736 2144 1 -0.8476 2.748772714364213e+01 2.744915258112954e+01 4.553894331354585e+01 0 0 0 # O +9737 2144 2 0.4238 2.743109758418326e+01 2.656890910152581e+01 4.601006721830130e+01 0 0 0 # H1 +9738 2144 3 0.4238 2.772720890182862e+01 2.816401937460644e+01 4.619591148295520e+01 0 0 0 # H2 +9739 2145 1 -0.8476 9.335578526918344e+00 2.922534099091404e+01 6.787413220431831e+01 0 0 0 # O +9740 2145 2 0.4238 9.381064500844253e+00 2.840607526825041e+01 6.730253108929560e+01 0 0 0 # H1 +9741 2145 3 0.4238 8.871382337836186e+00 2.995585492426370e+01 6.737326842932792e+01 0 0 0 # H2 +9742 2146 1 -0.8476 5.568004649997018e+00 4.159364918507335e+00 7.025253546138424e+01 0 0 0 # O +9743 2146 2 0.4238 5.876606112139046e+00 4.365469254771604e+00 6.932394548120202e+01 0 0 0 # H1 +9744 2146 3 0.4238 4.891439416940544e+00 4.838433307193374e+00 7.053734911322982e+01 0 0 0 # H2 +9745 2147 1 -0.8476 1.200124701623342e+01 6.061816115284686e+00 6.965316328020457e+01 0 0 0 # O +9746 2147 2 0.4238 1.165317720578308e+01 6.900577180267539e+00 7.007187618124433e+01 0 0 0 # H1 +9747 2147 3 0.4238 1.136431407964644e+01 5.311581906999676e+00 6.983052808756902e+01 0 0 0 # H2 +9748 2148 1 -0.8476 1.340838099294372e+01 2.080859059503507e+01 5.103863045532952e+01 0 0 0 # O +9749 2148 2 0.4238 1.251755117618500e+01 2.042904874222492e+01 5.128835701466026e+01 0 0 0 # H1 +9750 2148 3 0.4238 1.411538566650385e+01 2.011366061326580e+01 5.116981675359670e+01 0 0 0 # H2 +9751 2149 1 -0.8476 1.058055567484564e+01 3.629845129390047e+01 3.403049536620093e+01 0 0 0 # O +9752 2149 2 0.4238 1.097295820613859e+01 5.876147533863646e-01 3.406462542117284e+01 0 1 0 # H1 +9753 2149 3 0.4238 9.695150472359742e+00 3.633104112546054e+01 3.356682666643724e+01 0 0 0 # H2 +9754 2150 1 -0.8476 7.640404602694337e-02 1.873042725634744e+01 3.943689830706573e+01 0 0 0 # O +9755 2150 2 0.4238 3.208620909163540e-01 1.921809167338330e+01 4.027500145293648e+01 0 0 0 # H1 +9756 2150 3 0.4238 8.556539839911274e-01 1.873338190689402e+01 3.881019741832941e+01 0 0 0 # H2 +9757 2151 1 -0.8476 1.246264340321025e+01 1.010519874609776e+01 4.318910144022417e+01 0 0 0 # O +9758 2151 2 0.4238 1.204698242326094e+01 1.044002218048354e+01 4.403474464157428e+01 0 0 0 # H1 +9759 2151 3 0.4238 1.340420677452097e+01 9.821206902379210e+00 4.337020984311660e+01 0 0 0 # H2 +9760 2152 1 -0.8476 1.417076310108063e+01 1.449446599645141e-01 4.660271573040978e+01 0 0 0 # O +9761 2152 2 0.4238 1.497738578976493e+01 6.294456317593177e-01 4.626417197403143e+01 0 0 0 # H1 +9762 2152 3 0.4238 1.391488855863090e+01 5.088104489626201e-01 4.749832900331655e+01 0 0 0 # H2 +9763 2153 1 -0.8476 1.997090140960825e+01 7.846389900468979e-02 2.985270200434434e+01 0 1 0 # O +9764 2153 2 0.4238 1.911002748959973e+01 3.632245991583936e+01 2.952119682482633e+01 0 0 0 # H1 +9765 2153 3 0.4238 2.053371891786234e+01 3.598047980086125e+01 3.024421072820640e+01 0 0 0 # H2 +9766 2154 1 -0.8476 3.038168033099108e+01 1.426219617969523e+01 2.478042911944707e+01 0 0 0 # O +9767 2154 2 0.4238 2.960780349455268e+01 1.476382771850576e+01 2.439381089894666e+01 0 0 0 # H1 +9768 2154 3 0.4238 3.015092417278312e+01 1.395274297410212e+01 2.570291679714739e+01 0 0 0 # H2 +9769 2155 1 -0.8476 3.401666153382748e+01 1.727924783770205e+01 6.388339587327783e+01 0 0 0 # O +9770 2155 2 0.4238 3.335762991989390e+01 1.744656119844267e+01 6.461666034607109e+01 0 0 0 # H1 +9771 2155 3 0.4238 3.441599550419963e+01 1.814769806543270e+01 6.358959356628785e+01 0 0 0 # H2 +9772 2156 1 -0.8476 2.143054161311201e+01 1.066756935390345e+01 6.335469044808186e+01 0 0 0 # O +9773 2156 2 0.4238 2.165607520749359e+01 9.953479024886915e+00 6.269196666600339e+01 0 0 0 # H1 +9774 2156 3 0.4238 2.084626301332653e+01 1.135301683801051e+01 6.292020975186871e+01 0 0 0 # H2 +9775 2157 1 -0.8476 1.760994352303520e+00 7.074427759151230e+00 6.256542982496818e+01 0 0 0 # O +9776 2157 2 0.4238 1.664019739607367e+00 8.020866124898737e+00 6.225746301136082e+01 0 0 0 # H1 +9777 2157 3 0.4238 8.549751413852292e-01 6.674356918620842e+00 6.270350850447361e+01 0 0 0 # H2 +9778 2158 1 -0.8476 2.528349312967740e+01 2.830809722323855e+01 3.005909123371434e+01 0 0 0 # O +9779 2158 2 0.4238 2.533185450777350e+01 2.735153532101327e+01 3.034656942424386e+01 0 0 0 # H1 +9780 2158 3 0.4238 2.537137288309360e+01 2.836205145253389e+01 2.906442581591505e+01 0 0 0 # H2 +9781 2159 1 -0.8476 1.889863836605953e+01 2.754220084662415e+01 5.500732113674431e+01 0 0 0 # O +9782 2159 2 0.4238 1.861411619285759e+01 2.696137574899744e+01 5.577000230186811e+01 0 0 0 # H1 +9783 2159 3 0.4238 1.913057711527527e+01 2.696974960462245e+01 5.422087519908177e+01 0 0 0 # H2 +9784 2160 1 -0.8476 1.891019910270917e+01 2.961483905727354e+00 6.447728019820167e+01 0 0 0 # O +9785 2160 2 0.4238 1.924923036624529e+01 3.896884985056641e+00 6.437690172961871e+01 0 0 0 # H1 +9786 2160 3 0.4238 1.887068400234594e+01 2.723626823700010e+00 6.544777274128091e+01 0 0 0 # H2 +9787 2161 1 -0.8476 3.237786282831291e+01 3.457680632559491e+01 7.017203929098000e+01 0 0 0 # O +9788 2161 2 0.4238 3.174183412650529e+01 3.528873140995740e+01 7.046973594801092e+01 0 0 0 # H1 +9789 2161 3 0.4238 3.190657832582187e+01 3.369500737899200e+01 7.015430039776390e+01 0 0 0 # H2 +9790 2162 1 -0.8476 2.873762917215161e+01 9.288611502313040e+00 2.758860910067673e+01 0 0 0 # O +9791 2162 2 0.4238 2.912134688241156e+01 9.682110946394726e+00 2.675319774994913e+01 0 0 0 # H1 +9792 2162 3 0.4238 2.791055684386880e+01 9.789518328610784e+00 2.784363249042692e+01 0 0 0 # H2 +9793 2163 1 -0.8476 2.560400405717990e+01 2.162521988641775e+01 6.105217949788591e+01 0 0 0 # O +9794 2163 2 0.4238 2.534468488049218e+01 2.153727332560919e+01 6.009040396589314e+01 0 0 0 # H1 +9795 2163 3 0.4238 2.494970618955342e+01 2.221869154050740e+01 6.152087865512712e+01 0 0 0 # H2 +9796 2164 1 -0.8476 3.375151284256180e+01 2.117658382328089e+01 3.246796988530262e+01 0 0 0 # O +9797 2164 2 0.4238 3.338154086072008e+01 2.116684211388759e+01 3.339695806751723e+01 0 0 0 # H1 +9798 2164 3 0.4238 3.339246566278285e+01 2.196877595278029e+01 3.197450260137130e+01 0 0 0 # H2 + +Velocities + +1 2.727392760107576e-03 6.722651652347856e-04 4.644044676381748e-03 +2 -2.206715306896406e-03 1.782499275765729e-03 -7.264382197274291e-04 +3 3.810775628630588e-03 -7.285382301165827e-04 -2.299257883563232e-03 +4 -2.875560061448322e-03 -2.721837450610471e-03 2.271592118858214e-03 +5 3.096682543148321e-03 -1.562883857625600e-03 -2.833612724087216e-03 +6 7.087942218129258e-03 -2.318779112851668e-03 3.726311969556725e-04 +7 2.979017686133593e-03 -4.297757492766008e-03 2.100365103163559e-03 +8 -8.991911423979714e-03 -1.352293666218988e-03 -1.903428834717643e-03 +9 -1.608803702365797e-03 2.480680860128687e-03 -7.435911299327456e-04 +10 -1.104232272149990e-03 -2.199330421151220e-03 3.378963515927148e-03 +11 -2.512445909868432e-03 -3.224748020967350e-03 1.401936110355230e-04 +12 2.637113438270031e-03 3.035760813344800e-03 -3.468490499433768e-04 +13 1.428937633044598e-03 4.116926565148692e-03 1.103097485251748e-03 +14 4.473459030787834e-04 -5.586483026493870e-04 3.865502094169720e-03 +15 -7.263123205752147e-04 5.330712435000140e-05 3.729399119352942e-03 +16 4.396467396932770e-03 4.827149019604591e-03 -4.430553166723623e-03 +17 -2.903637093842197e-03 -2.112075420642382e-03 4.221008290975639e-03 +18 5.084094919222339e-03 4.263809548453332e-03 1.836914192484272e-03 +19 2.245438524091395e-03 6.108777745065782e-04 -1.632855929091608e-03 +20 -5.554314117198598e-03 1.231902587997118e-03 -3.873931576970066e-03 +21 2.252512337749263e-03 1.857906792515673e-03 -5.817633520223785e-03 +22 -5.197215620540436e-03 8.968517365794023e-04 -2.156456411819936e-03 +23 -3.907223441595100e-03 -2.194322009443976e-03 -1.164790758828234e-03 +24 7.587440890712731e-04 -4.699534292438960e-04 1.106086541752224e-03 +25 1.740489910026291e-03 4.531146234857493e-03 2.887792697494061e-03 +26 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new file mode 100644 index 0000000000..050a9a0271 --- /dev/null +++ b/examples/electrode/example/conp.in @@ -0,0 +1,30 @@ +atom_style full +units real +bond_style harmonic +angle_style harmonic + +# Select one file for kspace settings +include "p3m3dc.settings" +# include "ew3dc.settings" +# include "ew2d.settings" + +boundary p p f +pair_style lj/cut/coul/long 15 12 +processors * * 2 + +read_data "cap.data" +include "mw.settings" + +dump alldump all custom 1000 all.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 298.0 298.0 241 +fix fxupdate bot electrode/conp -1.0 1.805132 couple top 1.0 write_inv fix_inv.csv symm on +compute q ele property/atom q +compute qtop top reduce sum c_q +compute qbot bot reduce sum c_q +compute qall ele reduce sum c_q +compute ctemp electrolyte temp + +thermo 100 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 200 + diff --git a/examples/electrode/example/ew2d.settings b/examples/electrode/example/ew2d.settings new file mode 100644 index 0000000000..8a05e8d0ed --- /dev/null +++ b/examples/electrode/example/ew2d.settings @@ -0,0 +1,4 @@ +kspace_style ewald/electrode 1.0e-6 +kspace_modify gewald 0.2311815 +kspace_modify kmax/ewald 10 10 29 +kspace_modify slab ew2d diff --git a/examples/electrode/example/ew3dc.settings b/examples/electrode/example/ew3dc.settings new file mode 100644 index 0000000000..7e5959defc --- /dev/null +++ b/examples/electrode/example/ew3dc.settings @@ -0,0 +1,4 @@ +kspace_style ewald/electrode 1.0e-6 +kspace_modify gewald 0.2311815 +kspace_modify kmax/ewald 10 10 88 +kspace_modify slab 3.0 diff --git a/examples/electrode/example/mw.settings b/examples/electrode/example/mw.settings new file mode 100644 index 0000000000..191ccbaaab --- /dev/null +++ b/examples/electrode/example/mw.settings @@ -0,0 +1,17 @@ +pair_modify mix arithmetic +pair_coeff 1 1 0.15540152963671128 3.166 +pair_coeff 4 4 0.09999999999999999 2.584 +pair_coeff 5 5 0.09999999999999999 4.401 +pair_coeff 6 6 5.29 2.951 +pair_coeff 7 7 5.29 2.951 +pair_coeff 2 2 0.0 0.0 +pair_coeff 3 3 0.0 0.0 +bond_coeff 1 450 0.9999965664194801 +bond_coeff 2 450 0.9999965664194801 +angle_coeff 1 55 109.46937551578806 +group SPC type 1 2 3 +fix fx_rattle_SPC SPC shake 1.0e-4 20 0 b 1 2 a 1 +group bot type 6 +group top type 7 +group ele type 6 7 +group electrolyte type 1 2 3 4 5 diff --git a/examples/electrode/example/p3m3dc.settings b/examples/electrode/example/p3m3dc.settings new file mode 100644 index 0000000000..8d0c344161 --- /dev/null +++ b/examples/electrode/example/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-6 +kspace_modify gewald 0.2311815 +kspace_modify slab 3.0 +kspace_modify mesh 24 24 210 +kspace_modify order 5 diff --git a/examples/electrode/test_cgil_2d3d/.gitignore b/examples/electrode/test_cgil_2d3d/.gitignore new file mode 100644 index 0000000000..d5cf0bc13e --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/.gitignore @@ -0,0 +1,4 @@ +log.lammps* +fix_inv* +printout* +*lammpstrj diff --git a/examples/electrode/test_cgil_2d3d/cap.data b/examples/electrode/test_cgil_2d3d/cap.data new file mode 100644 index 0000000000..2b18fbf4db --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/cap.data @@ -0,0 +1,4766 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 + + 3776 atoms + 640 bonds + 320 angles + 5 atom types + 2 bond types + 1 angle types + +0 32.2 xlo xhi +0 34.4 ylo yhi +-68 68 zlo zhi + + Masses + + 1 67.070000 # 1 + 2 15.040000 # 2 + 3 57.119999 # 3 + 4 144.960007 # 4 + 5 12.001000 # 5 + + Atoms # full + +1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 +2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 +3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 +4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 +5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 +6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 +7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 +8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 +9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 +10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 +11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 +12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 +13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 +14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 +15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 +16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 +17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 +18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 +19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 +20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 +21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 +22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 +23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 +24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 +25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 +26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 +27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 +28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 +29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 +30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 +31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 +32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 +33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 +34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 +35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 +36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 +37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 +38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 +39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 +40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 +41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 +42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 +43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 +44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 +45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 +46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 +47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 +48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 +49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 +50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 +51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 +52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 +53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 +54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 +55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 +56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 +57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 +58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 +59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 +60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 +61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 +62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 +63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 +64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 +65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 +66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 +67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 +68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 +69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 +70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 +71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 +72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 +73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 +74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 +75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 +76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 +77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 +78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 +79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 +80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 +81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 +82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 +83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 +84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 +85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 +86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 +87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 +88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 +89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 +90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 +91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 +92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 +93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 +94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 +95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 +96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 +97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 +98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 +99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 +100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 +101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 +102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 +103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 +104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 +105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 +106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 +107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 +108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 +109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 +110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 +111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 +112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 +113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 +114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 +115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 +116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 +117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 +118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 +119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 +120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 +121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 +122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 +123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 +124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 +125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 +126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 +127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 +128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 +129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 +130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 +131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 +132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 +133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 +134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 +135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 +136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 +137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 +138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 +139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 +140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 +141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 +142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 +143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 +144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 +145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 +146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 +147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 +148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 +149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 +150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 +151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 +152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 +153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 +154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 +155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 +156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 +157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 +158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 +159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 +160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 +161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 +162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 +163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 +164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 +165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 +166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 +167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 +168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 +169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 +170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 +171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 +172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 +173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 +174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 +175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 +176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 +177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 +178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 +179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 +180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 +181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 +182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 +183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 +184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 +185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 +186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 +187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 +188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 +189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 +190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 +191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 +192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 +193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 +194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 +195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 +196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 +197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 +198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 +199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 +200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 +201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 +202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 +203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 +204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 +205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 +206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 +207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 +208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 +209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 +210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 +211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 +212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 +213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 +214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 +215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 +216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 +217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 +218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 +219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 +220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 +221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 +222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 +223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 +224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 +225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 +226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 +227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 +228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 +229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 +230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 +231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 +232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 +233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 +234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 +235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 +236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 +237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 +238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 +239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 +240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 +241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 +242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 +243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 +244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 +245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 +246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 +247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 +248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 +249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 +250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 +251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 +252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 +253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 +254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 +255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 +256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 +257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 +258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 +259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 +260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 +261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 +262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 +263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 +264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 +265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 +266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 +267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 +268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 +269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 +270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 +271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 +272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 +273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 +274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 +275 137 3 0.184800 33.160801 27.941422 -35.313431 # 3 +276 138 4 -0.780000 23.167212 24.583162 -23.523533 # 4 +277 139 1 0.437400 8.121981 7.877439 3.540337 # 1 +278 139 2 0.157800 7.095340 5.532143 4.565445 # 2 +279 139 3 0.184800 9.662801 7.896008 0.065216 # 3 +280 140 4 -0.780000 21.791847 11.237012 -34.582882 # 4 +281 141 1 0.437400 10.718676 2.628481 -34.863255 # 1 +282 141 2 0.157800 12.772816 2.020201 -33.151752 # 2 +283 141 3 0.184800 7.359186 1.175273 -33.865051 # 3 +284 142 4 -0.780000 1.941502 18.629868 -39.086163 # 4 +285 143 1 0.437400 24.617996 27.817202 -26.647705 # 1 +286 143 2 0.157800 24.553877 28.879915 -24.181366 # 2 +287 143 3 0.184800 21.787916 28.576834 -29.064800 # 3 +288 144 4 -0.780000 29.521500 30.470648 37.570892 # 4 +289 145 1 0.437400 8.995939 2.223667 35.953957 # 1 +290 145 2 0.157800 7.325775 0.129979 36.002350 # 2 +291 145 3 0.184800 12.757831 1.710657 35.395111 # 3 +292 146 4 -0.780000 4.631919 1.036715 -50.629311 # 4 +293 147 1 0.437400 24.015253 29.436737 -12.315418 # 1 +294 147 2 0.157800 25.578674 27.491467 -13.367321 # 2 +295 147 3 0.184800 25.730251 32.841221 -11.996544 # 3 +296 148 4 -0.780000 7.114256 21.694674 -44.469032 # 4 +297 149 1 0.437400 26.483709 6.171523 50.900185 # 1 +298 149 2 0.157800 24.987110 5.668388 48.700249 # 2 +299 149 3 0.184800 28.698761 9.306026 50.631279 # 3 +300 150 4 -0.780000 7.240283 13.357092 5.579582 # 4 +301 151 1 0.437400 20.962477 24.346350 -13.184406 # 1 +302 151 2 0.157800 21.575539 22.658361 -11.133602 # 2 +303 151 3 0.184800 19.314547 27.688059 -12.318058 # 3 +304 152 4 -0.780000 24.497496 28.717901 -17.232189 # 4 +305 153 1 0.437400 9.021979 17.468620 15.381905 # 1 +306 153 2 0.157800 8.315566 19.421995 13.571198 # 2 +307 153 3 0.184800 12.333442 15.539637 14.722595 # 3 +308 154 4 -0.780000 7.956770 2.897362 -4.826775 # 4 +309 155 1 0.437400 4.258383 15.703455 -5.132622 # 1 +310 155 2 0.157800 3.652078 17.962782 -6.508709 # 2 +311 155 3 0.184800 1.442554 13.359126 -4.228310 # 3 +312 156 4 -0.780000 2.100326 18.664888 -2.595657 # 4 +313 157 1 0.437400 30.905092 19.781454 -5.789627 # 1 +314 157 2 0.157800 30.458717 17.453808 -4.752068 # 2 +315 157 3 0.184800 31.364489 22.574295 -3.210152 # 3 +316 158 4 -0.780000 2.006850 30.980968 25.497223 # 4 +317 159 1 0.437400 32.793777 26.442825 9.491325 # 1 +318 159 2 0.157800 30.595676 26.622686 8.003845 # 2 +319 159 3 0.184800 34.817577 23.285604 8.888733 # 3 +320 160 4 -0.780000 13.933590 0.408456 -50.710526 # 4 +321 161 1 0.437400 11.863605 8.988724 -28.896362 # 1 +322 161 2 0.157800 12.777975 10.072893 -26.564892 # 2 +323 161 3 0.184800 13.283802 5.564474 -29.745358 # 3 +324 162 4 -0.780000 26.771507 2.904268 -50.527889 # 4 +325 163 1 0.437400 1.724825 28.344038 -24.689953 # 1 +326 163 2 0.157800 0.304135 28.599321 -22.360954 # 2 +327 163 3 0.184800 0.017442 29.797314 -27.786057 # 3 +328 164 4 -0.780000 25.706789 30.634565 -43.926750 # 4 +329 165 1 0.437400 13.264027 22.911348 -25.396812 # 1 +330 165 2 0.157800 15.324677 23.646589 -23.867558 # 2 +331 165 3 0.184800 13.480458 19.558748 -27.026546 # 3 +332 166 4 -0.780000 16.521196 17.282541 18.417618 # 4 +333 167 1 0.437400 24.375769 8.078313 29.679024 # 1 +334 167 2 0.157800 23.932095 7.804412 26.971039 # 2 +335 167 3 0.184800 23.864782 11.556185 31.114868 # 3 +336 168 4 -0.780000 9.958583 23.462677 5.533562 # 4 +337 169 1 0.437400 16.340017 29.711540 13.072876 # 1 +338 169 2 0.157800 17.851725 27.541464 13.913460 # 2 +339 169 3 0.184800 14.117226 31.434532 15.626480 # 3 +340 170 4 -0.780000 11.772585 15.169285 -45.878475 # 4 +341 171 1 0.437400 30.511658 33.108185 2.824242 # 1 +342 171 2 0.157800 31.392250 30.862520 1.842941 # 2 +343 171 3 0.184800 27.702953 32.674976 5.316208 # 3 +344 172 4 -0.780000 31.581903 21.398464 -17.048038 # 4 +345 173 1 0.437400 3.805866 5.573971 51.244934 # 1 +346 173 2 0.157800 2.634036 3.280509 50.358810 # 2 +347 173 3 0.184800 1.545857 8.634463 50.895027 # 3 +348 174 4 -0.780000 3.371896 9.761937 -13.454350 # 4 +349 175 1 0.437400 28.611795 32.010220 -16.693153 # 1 +350 175 2 0.157800 26.314445 33.564407 -16.492203 # 2 +351 175 3 0.184800 28.685373 30.354071 -20.114269 # 3 +352 176 4 -0.780000 11.537973 30.931118 -33.775734 # 4 +353 177 1 0.437400 7.634578 -1.735639 18.501907 # 1 +354 177 2 0.157800 7.647476 0.514298 17.105293 # 2 +355 177 3 0.184800 4.399027 -2.243072 20.537399 # 3 +356 178 4 -0.780000 1.316036 0.277444 40.767570 # 4 +357 179 1 0.437400 33.176403 0.842189 -18.016090 # 1 +358 179 2 0.157800 35.503357 -0.429436 -18.799072 # 2 +359 179 3 0.184800 31.519258 2.674492 -20.858448 # 3 +360 180 4 -0.780000 10.053657 0.199135 -38.412285 # 4 +361 181 1 0.437400 0.983403 1.497694 -27.245548 # 1 +362 181 2 0.157800 1.360255 3.157468 -25.053574 # 2 +363 181 3 0.184800 4.186035 0.494138 -28.910973 # 3 +364 182 4 -0.780000 28.655401 20.196930 -10.325176 # 4 +365 183 1 0.437400 29.157421 22.940300 -49.630318 # 1 +366 183 2 0.157800 27.808958 22.028151 -47.538509 # 2 +367 183 3 0.184800 27.951077 26.483423 -50.600796 # 3 +368 184 4 -0.780000 17.332878 24.348154 19.660278 # 4 +369 185 1 0.437400 15.260926 30.243299 -26.681522 # 1 +370 185 2 0.157800 16.842281 30.201242 -24.530216 # 2 +371 185 3 0.184800 15.898308 33.197254 -29.004173 # 3 +372 186 4 -0.780000 11.314540 14.271144 -25.570007 # 4 +373 187 1 0.437400 9.756154 6.144032 51.220833 # 1 +374 187 2 0.157800 7.511622 7.159997 50.181496 # 2 +375 187 3 0.184800 12.818510 8.352066 50.866089 # 3 +376 188 4 -0.780000 15.656326 11.039828 22.844666 # 4 +377 189 1 0.437400 6.242632 16.480688 -37.146580 # 1 +378 189 2 0.157800 3.564867 15.903360 -36.773003 # 2 +379 189 3 0.184800 7.032450 18.161573 -40.510971 # 3 +380 190 4 -0.780000 6.251844 11.859858 -1.325066 # 4 +381 191 1 0.437400 20.698877 11.136329 -12.502747 # 1 +382 191 2 0.157800 19.435905 8.932034 -13.484085 # 2 +383 191 3 0.184800 21.213057 14.009415 -15.001701 # 3 +384 192 4 -0.780000 11.145644 34.081123 -12.927677 # 4 +385 193 1 0.437400 20.916170 13.193126 -40.926834 # 1 +386 193 2 0.157800 23.469995 13.729362 -39.968880 # 2 +387 193 3 0.184800 18.686501 11.311105 -38.497131 # 3 +388 194 4 -0.780000 10.087067 22.662954 -28.854046 # 4 +389 195 1 0.437400 9.925173 12.940336 -5.070240 # 1 +390 195 2 0.157800 7.834796 14.715244 -4.783302 # 2 +391 195 3 0.184800 12.230753 12.875051 -2.029549 # 3 +392 196 4 -0.780000 21.655748 8.325607 -41.456696 # 4 +393 197 1 0.437400 33.403275 9.943209 -8.184399 # 1 +394 197 2 0.157800 32.926559 11.195249 -10.516758 # 2 +395 197 3 0.184800 30.519520 7.835890 -6.810810 # 3 +396 198 4 -0.780000 30.808546 18.325769 -50.346832 # 4 +397 199 1 0.437400 8.950368 22.020868 -23.909996 # 1 +398 199 2 0.157800 8.879248 19.281042 -24.065758 # 2 +399 199 3 0.184800 7.870787 23.333485 -20.397671 # 3 +400 200 4 -0.780000 20.738062 26.139629 -42.381157 # 4 +401 201 1 0.437400 22.706219 28.022749 1.114693 # 1 +402 201 2 0.157800 20.601471 28.359097 -0.530731 # 2 +403 201 3 0.184800 23.062189 30.625101 3.891533 # 3 +404 202 4 -0.780000 1.121713 24.580456 -30.641087 # 4 +405 203 1 0.437400 27.654678 13.922215 0.863655 # 1 +406 203 2 0.157800 28.907948 13.455167 -1.461441 # 2 +407 203 3 0.184800 25.577692 11.261535 2.512337 # 3 +408 204 4 -0.780000 12.762989 8.494413 -5.302475 # 4 +409 205 1 0.437400 20.055109 12.373294 -50.019638 # 1 +410 205 2 0.157800 21.322502 10.667624 -51.801376 # 2 +411 205 3 0.184800 20.160990 16.037489 -50.882351 # 3 +412 206 4 -0.780000 8.671290 27.996225 -18.735317 # 4 +413 207 1 0.437400 30.529469 12.384202 14.219505 # 1 +414 207 2 0.157800 29.230507 12.517478 11.864388 # 2 +415 207 3 0.184800 33.919666 10.591398 14.069336 # 3 +416 208 4 -0.780000 3.260486 18.374569 4.459312 # 4 +417 209 1 0.437400 25.051966 28.564137 35.470024 # 1 +418 209 2 0.157800 24.339165 26.694304 33.596596 # 2 +419 209 3 0.184800 22.558081 31.216124 36.425499 # 3 +420 210 4 -0.780000 16.965607 24.691195 11.427185 # 4 +421 211 1 0.437400 15.316324 18.672073 -10.890369 # 1 +422 211 2 0.157800 14.532648 16.463957 -12.092884 # 2 +423 211 3 0.184800 12.496564 20.706366 -9.610756 # 3 +424 212 4 -0.780000 15.000766 17.299141 2.561813 # 4 +425 213 1 0.437400 29.142435 26.091339 -28.539650 # 1 +426 213 2 0.157800 29.798119 23.490988 -28.321983 # 2 +427 213 3 0.184800 28.208656 27.171997 -32.088348 # 3 +428 214 4 -0.780000 18.650879 11.736882 -2.618332 # 4 +429 215 1 0.437400 28.318716 27.199030 50.812233 # 1 +430 215 2 0.157800 31.023380 27.341311 50.554649 # 2 +431 215 3 0.184800 26.893112 23.708479 50.599342 # 3 +432 216 4 -0.780000 3.737570 4.908756 27.774269 # 4 +433 217 1 0.437400 16.703112 8.486720 -23.485058 # 1 +434 217 2 0.157800 17.742035 8.827299 -21.171814 # 2 +435 217 3 0.184800 15.919927 4.855494 -24.525616 # 3 +436 218 4 -0.780000 5.351108 5.243233 0.570435 # 4 +437 219 1 0.437400 15.020542 19.391665 6.906914 # 1 +438 219 2 0.157800 15.129250 20.755919 9.250320 # 2 +439 219 3 0.184800 11.544974 18.338284 5.768860 # 3 +440 220 4 -0.780000 16.456217 33.238819 -15.075500 # 4 +441 221 1 0.437400 15.065376 28.290941 7.971199 # 1 +442 221 2 0.157800 13.617172 26.061026 7.961266 # 2 +443 221 3 0.184800 18.759340 28.032066 7.300766 # 3 +444 222 4 -0.780000 20.599014 4.654260 14.737602 # 4 +445 223 1 0.437400 12.683517 3.600190 -21.605633 # 1 +446 223 2 0.157800 14.765049 2.063145 -20.638481 # 2 +447 223 3 0.184800 10.975397 5.791166 -18.913769 # 3 +448 224 4 -0.780000 23.883575 2.840132 -31.544460 # 4 +449 225 1 0.437400 21.759789 20.540594 -20.152813 # 1 +450 225 2 0.157800 24.313984 21.203266 -20.887955 # 2 +451 225 3 0.184800 21.199545 16.962778 -19.041782 # 3 +452 226 4 -0.780000 2.735005 11.722875 -28.024643 # 4 +453 227 1 0.437400 17.117920 17.138981 -44.210777 # 1 +454 227 2 0.157800 16.058237 16.315722 -46.604706 # 2 +455 227 3 0.184800 14.647620 17.143574 -41.341492 # 3 +456 228 4 -0.780000 21.213917 31.398085 -24.731701 # 4 +457 229 1 0.437400 9.383109 10.832394 31.823944 # 1 +458 229 2 0.157800 7.434114 10.614493 33.721619 # 2 +459 229 3 0.184800 10.486766 14.293174 30.757263 # 3 +460 230 4 -0.780000 2.146143 7.666954 36.253822 # 4 +461 231 1 0.437400 16.271721 26.719418 -33.314709 # 1 +462 231 2 0.157800 18.612677 26.860518 -31.795303 # 2 +463 231 3 0.184800 15.898554 29.078508 -36.219780 # 3 +464 232 4 -0.780000 29.354076 29.069651 -12.490330 # 4 +465 233 1 0.437400 8.955527 8.043998 -34.392570 # 1 +466 233 2 0.157800 9.561586 10.249440 -33.039169 # 2 +467 233 3 0.184800 5.300500 7.165803 -34.121284 # 3 +468 234 4 -0.780000 19.184221 31.335737 -32.691807 # 4 +469 235 1 0.437400 22.539534 27.476343 -50.961243 # 1 +470 235 2 0.157800 21.086908 25.336233 -51.791451 # 2 +471 235 3 0.184800 23.992037 27.098150 -47.454826 # 3 +472 236 4 -0.780000 4.454548 19.069441 -23.360397 # 4 +473 237 1 0.437400 11.263318 30.892817 35.007004 # 1 +474 237 2 0.157800 12.401859 30.121227 37.306404 # 2 +475 237 3 0.184800 13.721581 31.716339 32.162857 # 3 +476 238 4 -0.780000 24.920288 19.863306 41.724739 # 4 +477 239 1 0.437400 12.829811 14.011826 -30.103741 # 1 +478 239 2 0.157800 14.050036 16.039164 -28.659210 # 2 +479 239 3 0.184800 10.857722 14.984815 -33.271492 # 3 +480 240 4 -0.780000 20.521629 32.818684 -50.612644 # 4 +481 241 1 0.437400 10.271194 19.888863 -47.397682 # 1 +482 241 2 0.157800 12.972912 19.617865 -46.940178 # 2 +483 241 3 0.184800 9.638357 21.339119 -50.802990 # 3 +484 242 4 -0.780000 24.933554 23.790396 -29.536301 # 4 +485 243 1 0.437400 4.821205 29.254646 -40.823181 # 1 +486 243 2 0.157800 3.855613 29.677193 -38.310966 # 2 +487 243 3 0.184800 4.454057 25.949631 -42.678989 # 3 +488 244 4 -0.780000 25.504114 11.901259 -27.020641 # 4 +489 245 1 0.437400 12.704889 31.834558 -41.050766 # 1 +490 245 2 0.157800 12.253845 30.890833 -38.539948 # 2 +491 245 3 0.184800 9.707267 32.382278 -43.424507 # 3 +492 246 4 -0.780000 10.387763 21.940886 16.127945 # 4 +493 247 1 0.437400 26.386671 20.734053 15.056686 # 1 +494 247 2 0.157800 26.662924 23.225487 14.181725 # 2 +495 247 3 0.184800 28.516232 19.522726 17.887787 # 3 +496 248 4 -0.780000 0.577562 33.056431 -23.189194 # 4 +497 249 1 0.437400 25.138563 12.083449 -45.644688 # 1 +498 249 2 0.157800 23.381924 9.980264 -45.358963 # 2 +499 249 3 0.184800 28.363058 11.146909 -47.378471 # 3 +500 250 4 -0.780000 32.068077 5.829730 23.753174 # 4 +501 251 1 0.437400 8.922976 23.014624 -39.611496 # 1 +502 251 2 0.157800 6.357481 22.900785 -40.667755 # 2 +503 251 3 0.184800 11.775533 23.114141 -42.198105 # 3 +504 252 4 -0.780000 0.593776 13.676888 -34.675938 # 4 +505 253 1 0.437400 12.750584 2.951805 -4.034687 # 1 +506 253 2 0.157800 12.631189 1.205012 -2.085014 # 2 +507 253 3 0.184800 11.998966 1.720450 -7.599545 # 3 +508 254 4 -0.780000 12.939992 3.693869 1.039101 # 4 +509 255 1 0.437400 15.157009 32.687672 -10.745144 # 1 +510 255 2 0.157800 17.727787 33.423618 -10.383747 # 2 +511 255 3 0.184800 14.733234 29.334858 -12.470856 # 3 +512 256 4 -0.780000 17.599672 30.004288 2.593781 # 4 +513 257 1 0.437400 26.788582 22.488459 -25.094284 # 1 +514 257 2 0.157800 24.547367 20.932320 -25.073849 # 2 +515 257 3 0.184800 29.828337 21.205038 -23.075207 # 3 +516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 +517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 +518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 +519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 +520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 +521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 +522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 +523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 +524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 +525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 +526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 +527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 +528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 +529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 +530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 +531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 +532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 +533 267 1 0.437400 20.442034 0.052638 -29.040234 # 1 +534 267 2 0.157800 23.041185 -0.661311 -28.643692 # 2 +535 267 3 0.184800 19.593746 3.419591 -27.543926 # 3 +536 268 4 -0.780000 29.686710 4.718233 -25.865005 # 4 +537 269 1 0.437400 26.263224 4.648863 -12.886269 # 1 +538 269 2 0.157800 28.821350 4.946483 -12.253166 # 2 +539 269 3 0.184800 23.566542 7.024539 -11.311459 # 3 +540 270 4 -0.780000 31.970795 34.324547 32.093689 # 4 +541 271 1 0.437400 27.845316 27.037426 40.528351 # 1 +542 271 2 0.157800 30.538435 27.365915 40.456337 # 2 +543 271 3 0.184800 26.702845 23.832569 38.948425 # 3 +544 272 4 -0.780000 25.707281 16.662140 20.592674 # 4 +545 273 1 0.437400 23.701782 6.706645 -28.120251 # 1 +546 273 2 0.157800 21.648500 8.074720 -27.025909 # 2 +547 273 3 0.184800 25.056633 7.963605 -31.439156 # 3 +548 274 4 -0.780000 16.780989 2.705790 -8.885860 # 4 +549 275 1 0.437400 8.142739 30.359631 22.900726 # 1 +550 275 2 0.157800 9.911538 32.322044 22.847740 # 2 +551 275 3 0.184800 9.674224 26.892914 23.489967 # 3 +552 276 4 -0.780000 12.201396 27.128315 -23.972916 # 4 +553 277 1 0.437400 6.711118 13.730494 -46.761917 # 1 +554 277 2 0.157800 6.792433 11.180552 -45.857574 # 2 +555 277 3 0.184800 4.321274 16.104530 -44.984756 # 3 +556 278 4 -0.780000 19.736601 17.665884 -39.219131 # 4 +557 279 1 0.437400 33.519966 29.192282 -45.711517 # 1 +558 279 2 0.157800 33.878147 31.829309 -46.493027 # 2 +559 279 3 0.184800 30.052139 27.841494 -45.902847 # 3 +560 280 4 -0.780000 3.431470 10.026488 42.055099 # 4 +561 281 1 0.437400 27.016069 15.340961 26.044907 # 1 +562 281 2 0.157800 27.876024 14.150416 23.713875 # 2 +563 281 3 0.184800 28.879204 14.456040 29.237869 # 3 +564 282 4 -0.780000 15.676717 17.343874 -32.406670 # 4 +565 283 1 0.437400 28.935093 17.030210 -40.220257 # 1 +566 283 2 0.157800 29.803892 16.921228 -37.673851 # 2 +567 283 3 0.184800 25.026907 17.262907 -40.715919 # 3 +568 284 4 -0.780000 4.851054 25.060398 -24.103069 # 4 +569 285 1 0.437400 27.644976 4.993970 -18.779858 # 1 +570 285 2 0.157800 25.766855 4.241441 -17.131783 # 2 +571 285 3 0.184800 26.465162 6.195324 -22.160629 # 3 +572 286 4 -0.780000 12.452099 10.561470 12.984756 # 4 +573 287 1 0.437400 27.607880 15.962888 -31.481411 # 1 +574 287 2 0.157800 30.196959 15.120354 -30.967995 # 2 +575 287 3 0.184800 27.217516 19.642847 -32.587749 # 3 +576 288 4 -0.780000 18.856625 14.128879 44.932487 # 4 +577 289 1 0.437400 25.187696 26.957870 -2.371590 # 1 +578 289 2 0.157800 26.332378 29.304152 -3.093430 # 2 +579 289 3 0.184800 26.194069 23.777388 -4.229111 # 3 +580 290 4 -0.780000 27.635885 4.098389 39.188423 # 4 +581 291 1 0.437400 25.603609 5.401032 -40.297394 # 1 +582 291 2 0.157800 27.171944 7.566123 -40.821640 # 2 +583 291 3 0.184800 25.347626 4.814569 -36.549240 # 3 +584 292 4 -0.780000 26.897411 31.550995 -28.565956 # 4 +585 293 1 0.437400 10.226974 32.011402 9.831078 # 1 +586 293 2 0.157800 8.932925 31.950119 12.193710 # 2 +587 293 3 0.184800 9.602366 29.086399 7.518784 # 3 +588 294 4 -0.780000 7.105658 17.631519 -8.970688 # 4 +589 295 1 0.437400 32.311043 29.628508 33.537666 # 1 +590 295 2 0.157800 32.044987 27.363422 34.947929 # 2 +591 295 3 0.184800 34.249104 29.194906 30.281395 # 3 +592 296 4 -0.780000 4.583523 33.645325 -37.541031 # 4 +593 297 1 0.437400 8.409041 26.617226 -26.870926 # 1 +594 297 2 0.157800 8.285472 27.979477 -24.446400 # 2 +595 297 3 0.184800 5.738524 27.212185 -29.496567 # 3 +596 298 4 -0.780000 1.674709 20.993404 20.065453 # 4 +597 299 1 0.437400 3.572974 8.640812 31.520622 # 1 +598 299 2 0.157800 2.790526 6.145131 32.193176 # 2 +599 299 3 0.184800 2.030679 10.150857 28.356865 # 3 +600 300 4 -0.780000 10.970361 28.035986 12.224174 # 4 +601 301 1 0.437400 11.122551 14.190900 8.593559 # 1 +602 301 2 0.157800 12.877347 14.471805 10.588829 # 2 +603 301 3 0.184800 12.473472 13.587623 5.062195 # 3 +604 302 4 -0.780000 27.476816 3.785727 -8.465839 # 4 +605 303 1 0.437400 31.158007 5.485623 10.367294 # 1 +606 303 2 0.157800 29.491650 6.667786 8.559761 # 2 +607 303 3 0.184800 30.103605 5.401114 14.003395 # 3 +608 304 4 -0.780000 13.616926 33.832977 -24.451878 # 4 +609 305 1 0.437400 30.361187 0.745690 36.663452 # 1 +610 305 2 0.157800 32.150745 -1.290210 36.414154 # 2 +611 305 3 0.184800 31.171886 3.999477 34.838638 # 3 +612 306 4 -0.780000 7.309316 1.709525 22.025558 # 4 +613 307 1 0.437400 24.778294 -2.349430 9.833618 # 1 +614 307 2 0.157800 23.939096 -3.640100 11.975296 # 2 +615 307 3 0.184800 27.307674 0.492703 10.211037 # 3 +616 308 4 -0.780000 20.587835 23.424244 44.766411 # 4 +617 309 1 0.437400 24.279835 10.148758 -22.468136 # 1 +618 309 2 0.157800 22.410559 10.275801 -24.340469 # 2 +619 309 3 0.184800 23.904579 12.209836 -19.265797 # 3 +620 310 4 -0.780000 32.074833 29.455929 -40.636551 # 4 +621 311 1 0.437400 5.052746 14.790273 -31.987110 # 1 +622 311 2 0.157800 4.795902 12.031156 -32.112606 # 2 +623 311 3 0.184800 2.309020 16.662600 -30.143002 # 3 +624 312 4 -0.780000 9.397727 27.105139 -12.510132 # 4 +625 313 1 0.437400 30.562019 -2.201572 15.023643 # 1 +626 313 2 0.157800 32.786652 -3.411898 16.108475 # 2 +627 313 3 0.184800 31.198418 0.980616 13.081154 # 3 +628 314 4 -0.780000 20.779087 3.207268 37.276276 # 4 +629 315 1 0.437400 5.322365 30.800713 5.498833 # 1 +630 315 2 0.157800 6.580791 32.087593 3.423141 # 2 +631 315 3 0.184800 5.138852 27.036852 5.208252 # 3 +632 316 4 -0.780000 23.496773 7.865203 -16.553719 # 4 +633 317 1 0.437400 6.242386 7.881146 -27.361660 # 1 +634 317 2 0.157800 5.472713 8.048492 -29.941685 # 2 +635 317 3 0.184800 4.952637 4.827051 -25.543644 # 3 +636 318 4 -0.780000 28.354460 14.258497 40.081642 # 4 +637 319 1 0.437400 15.646008 20.353516 -36.484505 # 1 +638 319 2 0.157800 17.907492 19.826677 -35.207047 # 2 +639 319 3 0.184800 16.023108 21.933521 -39.913635 # 3 +640 320 4 -0.780000 8.543299 11.971908 -29.425232 # 4 +641 321 1 0.437400 19.857962 6.894666 19.005424 # 1 +642 321 2 0.157800 18.826406 4.444077 18.431351 # 2 +643 321 3 0.184800 20.179293 7.765209 22.698921 # 3 +644 322 4 -0.780000 20.699369 15.122208 29.698181 # 4 +645 323 1 0.437400 14.089711 0.114576 27.446007 # 1 +646 323 2 0.157800 12.010635 -0.682193 28.909508 # 2 +647 323 3 0.184800 14.297545 -1.046819 23.779022 # 3 +648 324 4 -0.780000 11.434424 30.137007 26.879890 # 4 +649 325 1 0.437400 12.656247 21.938393 37.672035 # 1 +650 325 2 0.157800 13.418304 23.098822 35.376862 # 2 +651 325 3 0.184800 12.958172 23.877481 40.964180 # 3 +652 326 4 -0.780000 3.266259 24.279621 32.798073 # 4 +653 327 1 0.437400 27.913366 13.820138 -10.750671 # 1 +654 327 2 0.157800 27.055744 11.908460 -12.455750 # 2 +655 327 3 0.184800 28.835106 12.548906 -7.226780 # 3 +656 328 4 -0.780000 13.811003 11.482059 -20.281563 # 4 +657 329 1 0.437400 17.931812 2.905531 -51.250168 # 1 +658 329 2 0.157800 16.250103 4.587925 -49.905960 # 2 +659 329 3 0.184800 21.674051 3.163734 -50.571606 # 3 +660 330 4 -0.780000 23.474909 27.267414 49.977295 # 4 +661 331 1 0.437400 26.623003 25.390610 -20.258865 # 1 +662 331 2 0.157800 25.216808 27.400198 -21.168667 # 2 +663 331 3 0.184800 28.834002 26.053299 -17.329285 # 3 +664 332 4 -0.780000 1.516745 5.234687 -29.574097 # 4 +665 333 1 0.437400 23.646261 14.606425 40.110718 # 1 +666 333 2 0.157800 21.390921 13.546811 41.157784 # 2 +667 333 3 0.184800 24.910954 13.393376 36.755096 # 3 +668 334 4 -0.780000 21.561535 15.300100 -45.218189 # 4 +669 335 1 0.437400 31.447893 25.515963 1.573685 # 1 +670 335 2 0.157800 31.957773 26.443138 4.072670 # 2 +671 335 3 0.184800 27.912506 24.012676 1.152542 # 3 +672 336 4 -0.780000 19.870613 30.586897 16.104118 # 4 +673 337 1 0.437400 28.647049 17.406288 50.810982 # 1 +674 337 2 0.157800 27.807362 19.083384 49.013458 # 2 +675 337 3 0.184800 26.793741 13.943916 50.897133 # 3 +676 338 4 -0.780000 22.637678 28.112623 40.594421 # 4 +677 339 1 0.437400 17.343441 6.199769 34.520653 # 1 +678 339 2 0.157800 17.724470 6.036919 31.899071 # 2 +679 339 3 0.184800 16.342350 9.580879 36.203857 # 3 +680 340 4 -0.780000 12.463890 18.565239 -14.676517 # 4 +681 341 1 0.437400 21.821205 15.815145 -25.059387 # 1 +682 341 2 0.157800 21.121178 17.641706 -23.129818 # 2 +683 341 3 0.184800 23.741211 16.950968 -28.213390 # 3 +684 342 4 -0.780000 17.315804 32.915199 -40.132153 # 4 +685 343 1 0.437400 32.245449 23.174210 16.008759 # 1 +686 343 2 0.157800 30.872051 23.527174 18.315964 # 2 +687 343 3 0.184800 33.836140 26.414761 14.732697 # 3 +688 344 4 -0.780000 21.184191 10.478905 10.953758 # 4 +689 345 1 0.437400 13.082970 5.519677 12.286911 # 1 +690 345 2 0.157800 11.196251 5.344294 14.197464 # 2 +691 345 3 0.184800 16.208708 3.485499 12.610008 # 3 +692 346 4 -0.780000 19.782787 19.356283 -13.885082 # 4 +693 347 1 0.437400 26.537388 23.655874 8.606209 # 1 +694 347 2 0.157800 26.528053 24.610491 11.118576 # 2 +695 347 3 0.184800 26.408535 26.071785 5.635719 # 3 +696 348 4 -0.780000 29.455784 26.571640 -23.840015 # 4 +697 349 1 0.437400 29.684254 11.032201 7.468765 # 1 +698 349 2 0.157800 30.007305 9.320297 5.454071 # 2 +699 349 3 0.184800 26.032297 11.996283 8.137825 # 3 +700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 +701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 +702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 +703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 +704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 +705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 +706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 +707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 +708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 +709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 +710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 +711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 +712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 +713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 +714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 +715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 +716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 +717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 +718 359 2 0.157800 14.030260 28.300636 -1.335243 # 2 +719 359 3 0.184800 11.636117 27.524305 -6.153854 # 3 +720 360 4 -0.780000 17.817331 29.833662 23.547302 # 4 +721 361 1 0.437400 12.296469 26.881086 -29.940327 # 1 +722 361 2 0.157800 11.303362 28.551424 -28.028904 # 2 +723 361 3 0.184800 9.739203 26.178816 -32.617580 # 3 +724 362 4 -0.780000 18.228579 4.227629 7.904724 # 4 +725 363 1 0.437400 15.318413 20.922279 -18.232384 # 1 +726 363 2 0.157800 15.544426 21.149071 -15.525387 # 2 +727 363 3 0.184800 13.934327 23.916422 -20.043030 # 3 +728 364 4 -0.780000 11.867904 18.599768 -20.614758 # 4 +729 365 1 0.437400 6.712346 2.689403 11.327850 # 1 +730 365 2 0.157800 9.144691 3.640165 10.943497 # 2 +731 365 3 0.184800 3.943439 5.042278 10.109802 # 3 +732 366 4 -0.780000 20.230146 6.342231 45.236160 # 4 +733 367 1 0.437400 24.454382 5.065308 42.761040 # 1 +734 367 2 0.157800 22.836422 4.658476 40.598976 # 2 +735 367 3 0.184800 24.460032 2.472717 45.582443 # 3 +736 368 4 -0.780000 7.352307 21.090611 37.046753 # 4 +737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 +738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 +739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 +740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 +741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 +742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 +743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 +744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 +745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 +746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 +747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 +748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 +749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 +750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 +751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 +752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 +753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 +754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 +755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 +756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 +757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 +758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 +759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 +760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 +761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 +762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 +763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 +764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 +765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 +766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 +767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 +768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 +769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 +770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 +771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 +772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 +773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 +774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 +775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 +776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 +777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 +778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 +779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 +780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 +781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 +782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 +783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 +784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 +785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 +786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 +787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 +788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 +789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 +790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 +791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 +792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 +793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 +794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 +795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 +796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 +797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 +798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 +799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 +800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 +801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 +802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 +803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 +804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 +805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 +806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 +807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 +808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 +809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 +810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 +811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 +812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 +813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 +814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 +815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 +816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 +817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 +818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 +819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 +820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 +821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 +822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 +823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 +824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 +825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 +826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 +827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 +828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 +829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 +830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 +831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 +832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 +833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 +834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 +835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 +836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 +837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 +838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 +839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 +840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 +841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 +842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 +843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 +844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 +845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 +846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 +847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 +848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 +849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 +850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 +851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 +852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 +853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 +854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 +855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 +856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 +857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 +858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 +859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 +860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 +861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 +862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 +863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 +864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 +865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 +866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 +867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 +868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 +869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 +870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 +871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 +872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 +873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 +874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 +875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 +876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 +877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 +878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 +879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 +880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 +881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 +882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 +883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 +884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 +885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 +886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 +887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 +888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 +889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 +890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 +891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 +892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 +893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 +894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 +895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 +896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 +897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 +898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 +899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 +900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 +901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 +902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 +903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 +904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 +905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 +906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 +907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 +908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 +909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 +910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 +911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 +912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 +913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 +914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 +915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 +916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 +917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 +918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 +919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 +920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 +921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 +922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 +923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 +924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 +925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 +926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 +927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 +928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 +929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 +930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 +931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 +932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 +933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 +934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 +935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 +936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 +937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 +938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 +939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 +940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 +941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 +942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 +943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 +944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 +945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 +946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 +947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 +948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 +949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 +950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 +951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 +952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 +953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 +954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 +955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 +956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 +957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 +958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 +959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 +960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 +961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 +962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 +963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 +964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 +965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 +966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 +967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 +968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 +969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 +970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 +971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 +972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 +973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 +974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 +975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 +976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 +977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 +978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 +979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 +980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 +981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 +982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 +983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 +984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 +985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 +986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 +987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 +988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 +989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 +990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 +991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 +992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 +993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 +994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 +995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 +996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 +997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 +998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 +999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 +1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 +1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 +1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 +1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 +1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 +1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 +1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 +1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 +1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 +1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 +1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 +1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 +1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 +1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 +1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 +1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 +1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 +1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 +1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 +1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 +1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 +1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 +1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 +1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 +1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 +1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 +1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 +1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 +1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 +1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 +1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 +1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 +1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 +1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 +1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 +1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 +1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 +1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 +1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 +1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 +1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 +1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 +1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 +1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 +1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 +1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 +1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 +1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 +1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 +1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 +1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 +1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 +1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 +1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 +1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 +1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 +1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 +1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 +1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 +1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 +1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 +1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 +1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 +1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 +1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 +1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 +1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 +1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 +1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 +1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 +1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 +1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 +1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 +1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 +1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 +1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 +1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 +1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 +1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 +1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 +1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 +1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 +1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 +1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 +1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 +1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 +1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 +1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 +1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 +1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 +1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 +1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 +1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 +1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 +1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 +1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 +1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 +1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 +1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 +1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 +1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 +1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 +1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 +1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 +1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 +1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 +1106 553 2 0.157800 10.291461 29.600622 46.789909 # 2 +1107 553 3 0.184800 12.075123 28.673742 41.578049 # 3 +1108 554 4 -0.780000 0.637505 14.505513 18.340965 # 4 +1109 555 1 0.437400 4.367582 3.774507 17.588554 # 1 +1110 555 2 0.157800 4.380848 4.034137 14.873444 # 2 +1111 555 3 0.184800 7.188325 5.781865 19.312347 # 3 +1112 556 4 -0.780000 10.520545 24.263645 45.006493 # 4 +1113 557 1 0.437400 24.115730 26.694664 45.523422 # 1 +1114 557 2 0.157800 24.862064 24.823896 43.664856 # 2 +1115 557 3 0.184800 25.183643 30.297579 44.793236 # 3 +1116 558 4 -0.780000 5.573436 31.222931 46.103798 # 4 +1117 559 1 0.437400 20.639549 23.294085 8.842773 # 1 +1118 559 2 0.157800 20.767664 25.017996 6.821068 # 2 +1119 559 3 0.184800 21.392517 19.722452 7.864029 # 3 +1120 560 4 -0.780000 17.708870 23.649328 -9.835838 # 4 +1121 561 1 0.437400 9.275876 3.983205 29.588242 # 1 +1122 561 2 0.157800 11.953150 4.066648 30.452614 # 2 +1123 561 3 0.184800 8.399338 1.013422 27.378281 # 3 +1124 562 4 -0.780000 12.956451 32.135754 -4.665855 # 4 +1125 563 1 0.437400 4.382445 1.337140 32.461723 # 1 +1126 563 2 0.157800 2.310002 3.066217 32.657562 # 2 +1127 563 3 0.184800 4.258015 -0.964360 29.517357 # 3 +1128 564 4 -0.780000 9.571904 32.981125 39.315552 # 4 +1129 565 1 0.437400 17.286816 7.952336 11.917847 # 1 +1130 565 2 0.157800 19.000093 6.098349 11.298874 # 2 +1131 565 3 0.184800 15.872759 10.209187 9.098236 # 3 +1132 566 4 -0.780000 31.468283 21.566942 50.529099 # 4 +1133 567 1 0.437400 21.877831 16.167683 -34.963013 # 1 +1134 567 2 0.157800 22.725994 14.282068 -36.730995 # 2 +1135 567 3 0.184800 23.139574 19.653641 -35.858376 # 3 +1136 568 4 -0.780000 3.829204 19.757555 46.685753 # 4 +1137 569 1 0.437400 17.449692 5.084303 2.417046 # 1 +1138 569 2 0.157800 18.030203 6.808164 4.402664 # 2 +1139 569 3 0.184800 17.951958 1.368355 3.464859 # 3 +1140 570 4 -0.780000 32.002975 13.674789 25.015182 # 4 +1141 571 1 0.437400 17.773972 24.331718 0.745674 # 1 +1142 571 2 0.157800 18.821371 25.527315 2.941551 # 2 +1143 571 3 0.184800 18.265182 20.526209 0.808434 # 3 +1144 572 4 -0.780000 5.506124 22.765705 -15.401913 # 4 +1145 573 1 0.437400 19.884615 24.554161 15.444794 # 1 +1146 573 2 0.157800 21.840612 25.661951 13.920174 # 2 +1147 573 3 0.184800 20.440559 20.905893 16.559441 # 3 +1148 574 4 -0.780000 27.821487 10.059655 17.313950 # 4 +1149 575 1 0.437400 24.568371 28.233530 15.538879 # 1 +1150 575 2 0.157800 26.641182 26.937136 14.383171 # 2 +1151 575 3 0.184800 25.678537 30.812901 18.097488 # 3 +1152 576 4 -0.780000 2.347098 32.742523 -4.792904 # 4 +1153 577 1 0.437400 14.412148 20.145573 15.482132 # 1 +1154 577 2 0.157800 15.933929 21.386606 17.321426 # 2 +1155 577 3 0.184800 16.326014 18.484552 12.630920 # 3 +1156 578 4 -0.780000 22.968100 21.562546 12.296455 # 4 +1157 579 1 0.437400 9.274402 22.640877 33.051941 # 1 +1158 579 2 0.157800 11.750106 23.248188 32.020981 # 2 +1159 579 3 0.184800 7.681869 19.515312 31.602814 # 3 +1160 580 4 -0.780000 7.417040 1.653525 50.516365 # 4 +1161 581 1 0.437400 13.819110 4.724843 5.774689 # 1 +1162 581 2 0.157800 11.916300 6.189403 4.462082 # 2 +1163 581 3 0.184800 12.623082 2.217991 8.431496 # 3 +1164 582 4 -0.780000 26.443174 15.738771 -35.842838 # 4 +1165 583 1 0.437400 2.953894 16.335781 22.165077 # 1 +1166 583 2 0.157800 4.931509 17.957369 23.041138 # 2 +1167 583 3 0.184800 3.525560 12.530207 22.166115 # 3 +1168 584 4 -0.780000 0.760338 13.924134 10.302444 # 4 +1169 585 1 0.437400 21.855721 23.050661 38.783066 # 1 +1170 585 2 0.157800 20.100801 23.804159 40.642715 # 2 +1171 585 3 0.184800 21.787672 19.347967 37.761681 # 3 +1172 586 4 -0.780000 28.626904 10.029965 32.086235 # 4 +1173 587 1 0.437400 25.421940 20.667801 23.216713 # 1 +1174 587 2 0.157800 23.338072 20.656336 24.993393 # 2 +1175 587 3 0.184800 27.450161 23.825516 22.665550 # 3 +1176 588 4 -0.780000 8.993606 33.546444 32.277977 # 4 +1177 589 1 0.437400 16.432386 26.474190 33.967056 # 1 +1178 589 2 0.157800 14.688155 28.395365 34.666626 # 2 +1179 589 3 0.184800 20.052282 27.456528 34.493393 # 3 +1180 590 4 -0.780000 12.772816 22.449680 23.279305 # 4 +1181 591 1 0.437400 13.254936 6.704119 20.994781 # 1 +1182 591 2 0.157800 12.473963 8.570458 19.164085 # 2 +1183 591 3 0.184800 12.678480 3.095809 19.875381 # 3 +1184 592 4 -0.780000 17.380905 22.143629 37.703720 # 4 +1185 593 1 0.437400 6.066734 14.886970 -26.862843 # 1 +1186 593 2 0.157800 7.177024 12.653477 -25.981136 # 2 +1187 593 3 0.184800 8.257342 17.287741 -28.750072 # 3 +1188 594 4 -0.780000 13.793806 8.493740 31.954323 # 4 +1189 595 1 0.437400 7.473544 0.873470 44.124374 # 1 +1190 595 2 0.157800 4.836805 1.276645 43.550728 # 2 +1191 595 3 0.184800 9.046424 3.723165 46.140900 # 3 +1192 596 4 -0.780000 21.945143 15.689299 2.634483 # 4 +1193 597 1 0.437400 24.939327 24.922955 29.375969 # 1 +1194 597 2 0.157800 26.679628 22.990133 30.412918 # 2 +1195 597 3 0.184800 21.119581 24.394739 29.692947 # 3 +1196 598 4 -0.780000 15.264611 5.712545 38.976227 # 4 +1197 599 1 0.437400 32.880989 19.820707 -12.311657 # 1 +1198 599 2 0.157800 34.201569 19.279827 -9.947239 # 2 +1199 599 3 0.184800 30.710155 16.935778 -13.422256 # 3 +1200 600 4 -0.780000 4.793936 28.500574 10.773018 # 4 +1201 601 1 0.437400 24.925816 6.083832 34.838799 # 1 +1202 601 2 0.157800 24.122118 6.919181 37.253563 # 2 +1203 601 3 0.184800 25.244200 2.222223 34.616379 # 3 +1204 602 4 -0.780000 23.794275 22.722826 34.187576 # 4 +1205 603 1 0.437400 10.682071 13.282015 23.630035 # 1 +1206 603 2 0.157800 8.000867 13.304651 23.782829 # 2 +1207 603 3 0.184800 12.356289 14.589628 20.468956 # 3 +1208 604 4 -0.780000 28.086929 32.489357 24.426544 # 4 +1209 605 1 0.437400 23.472452 8.795871 14.805840 # 1 +1210 605 2 0.157800 24.879139 10.994785 14.007477 # 2 +1211 605 3 0.184800 25.453506 5.670077 16.038284 # 3 +1212 606 4 -0.780000 29.765446 16.667439 45.915024 # 4 +1213 607 1 0.437400 35.734898 2.753047 -3.429695 # 1 +1214 607 2 0.157800 36.761044 1.506437 -1.248947 # 2 +1215 607 3 0.184800 31.944262 2.975999 -3.814682 # 3 +1216 608 4 -0.780000 17.415298 31.454365 36.338524 # 4 +1217 609 1 0.437400 20.038157 0.996330 50.027870 # 1 +1218 609 2 0.157800 20.851437 2.475489 47.927238 # 2 +1219 609 3 0.184800 21.320782 -2.520155 50.195518 # 3 +1220 610 4 -0.780000 23.857656 9.489218 40.798180 # 4 +1221 611 1 0.437400 8.359663 17.904665 45.870651 # 1 +1222 611 2 0.157800 10.501261 19.542984 45.650795 # 2 +1223 611 3 0.184800 6.523183 16.894901 42.597260 # 3 +1224 612 4 -0.780000 31.189451 1.713987 6.236237 # 4 +1225 613 1 0.437400 35.137188 15.496824 14.272255 # 1 +1226 613 2 0.157800 37.259624 16.454771 15.732811 # 2 +1227 613 3 0.184800 31.994623 17.595089 14.145615 # 3 +1228 614 4 -0.780000 16.107370 4.343009 50.783463 # 4 +1229 615 1 0.437400 14.421361 15.994743 37.008804 # 1 +1230 615 2 0.157800 16.508543 17.601961 36.512680 # 2 +1231 615 3 0.184800 14.396180 13.995718 40.184731 # 3 +1232 616 4 -0.780000 10.953778 11.834711 36.358612 # 4 +1233 617 1 0.437400 9.612439 16.178705 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13.527316 6.745000 54.875008 # 5 +2619 642 5 0.002642 17.216585 7.455000 54.875008 # 5 +2620 642 5 0.006065 15.986829 6.745000 54.875008 # 5 +2621 642 5 -0.001244 19.676096 7.455000 54.875008 # 5 +2622 642 5 0.001627 18.446341 6.745000 54.875008 # 5 +2623 642 5 0.000706 22.135609 7.455000 54.875008 # 5 +2624 642 5 -0.001876 20.905853 6.745000 54.875008 # 5 +2625 642 5 -0.001157 24.595121 7.455000 54.875008 # 5 +2626 642 5 -0.000951 23.365364 6.745000 54.875008 # 5 +2627 642 5 -0.005956 27.054632 7.455000 54.875008 # 5 +2628 642 5 -0.006480 25.824877 6.745000 54.875008 # 5 +2629 642 5 0.000495 29.514145 7.455000 54.875008 # 5 +2630 642 5 -0.002676 28.284389 6.745000 54.875008 # 5 +2631 642 5 0.001242 31.973658 7.455000 54.875008 # 5 +2632 642 5 0.005069 30.743900 6.745000 54.875008 # 5 +2633 642 5 -0.001205 1.229756 9.585000 54.875008 # 5 +2634 642 5 -0.001229 3.689268 9.585000 54.875008 # 5 +2635 642 5 -0.004189 2.459512 8.875000 54.875008 # 5 +2636 642 5 0.005295 6.148780 9.585000 54.875008 # 5 +2637 642 5 -0.001569 4.919024 8.875000 54.875008 # 5 +2638 642 5 0.006302 8.608293 9.585000 54.875008 # 5 +2639 642 5 0.002929 7.378536 8.875000 54.875008 # 5 +2640 642 5 -0.000788 11.067804 9.585000 54.875008 # 5 +2641 642 5 -0.001746 9.838048 8.875000 54.875008 # 5 +2642 642 5 0.000080 13.527316 9.585000 54.875008 # 5 +2643 642 5 -0.003913 12.297561 8.875000 54.875008 # 5 +2644 642 5 0.002948 15.986829 9.585000 54.875008 # 5 +2645 642 5 0.000864 14.757072 8.875000 54.875008 # 5 +2646 642 5 0.000120 18.446341 9.585000 54.875008 # 5 +2647 642 5 0.000735 17.216585 8.875000 54.875008 # 5 +2648 642 5 0.004007 20.905853 9.585000 54.875008 # 5 +2649 642 5 -0.000476 19.676096 8.875000 54.875008 # 5 +2650 642 5 0.010469 23.365364 9.585000 54.875008 # 5 +2651 642 5 0.006197 22.135609 8.875000 54.875008 # 5 +2652 642 5 0.002327 25.824877 9.585000 54.875008 # 5 +2653 642 5 0.004729 24.595121 8.875000 54.875008 # 5 +2654 642 5 -0.002324 28.284389 9.585000 54.875008 # 5 +2655 642 5 -0.002899 27.054632 8.875000 54.875008 # 5 +2656 642 5 0.000743 30.743900 9.585000 54.875008 # 5 +2657 642 5 -0.001700 29.514145 8.875000 54.875008 # 5 +2658 642 5 -0.000366 31.973658 8.875000 54.875008 # 5 +2659 642 5 0.004351 2.459512 11.715001 54.875008 # 5 +2660 642 5 0.005093 1.229756 11.005000 54.875008 # 5 +2661 642 5 0.004699 4.919024 11.715001 54.875008 # 5 +2662 642 5 0.002031 3.689268 11.005000 54.875008 # 5 +2663 642 5 0.012346 7.378536 11.715001 54.875008 # 5 +2664 642 5 0.009207 6.148780 11.005000 54.875008 # 5 +2665 642 5 0.005765 9.838048 11.715001 54.875008 # 5 +2666 642 5 0.011757 8.608293 11.005000 54.875008 # 5 +2667 642 5 0.002149 12.297561 11.715001 54.875008 # 5 +2668 642 5 0.001957 11.067804 11.005000 54.875008 # 5 +2669 642 5 0.010534 14.757072 11.715001 54.875008 # 5 +2670 642 5 0.004186 13.527316 11.005000 54.875008 # 5 +2671 642 5 0.006716 17.216585 11.715001 54.875008 # 5 +2672 642 5 0.008076 15.986829 11.005000 54.875008 # 5 +2673 642 5 -0.000008 19.676096 11.715001 54.875008 # 5 +2674 642 5 0.001330 18.446341 11.005000 54.875008 # 5 +2675 642 5 0.006448 22.135609 11.715001 54.875008 # 5 +2676 642 5 0.003815 20.905853 11.005000 54.875008 # 5 +2677 642 5 0.006577 24.595121 11.715001 54.875008 # 5 +2678 642 5 0.011049 23.365364 11.005000 54.875008 # 5 +2679 642 5 -0.000190 27.054632 11.715001 54.875008 # 5 +2680 642 5 0.003577 25.824877 11.005000 54.875008 # 5 +2681 642 5 0.002729 29.514145 11.715001 54.875008 # 5 +2682 642 5 -0.000712 28.284389 11.005000 54.875008 # 5 +2683 642 5 0.009076 31.973658 11.715001 54.875008 # 5 +2684 642 5 0.004049 30.743900 11.005000 54.875008 # 5 +2685 642 5 0.009862 1.229756 13.845000 54.875008 # 5 +2686 642 5 0.000626 3.689268 13.845000 54.875008 # 5 +2687 642 5 0.005321 2.459512 13.135000 54.875008 # 5 +2688 642 5 0.001827 6.148780 13.845000 54.875008 # 5 +2689 642 5 0.002375 4.919024 13.135000 54.875008 # 5 +2690 642 5 0.002221 8.608293 13.845000 54.875008 # 5 +2691 642 5 0.006625 7.378536 13.135000 54.875008 # 5 +2692 642 5 -0.003966 11.067804 13.845000 54.875008 # 5 +2693 642 5 0.001434 9.838048 13.135000 54.875008 # 5 +2694 642 5 0.004258 13.527316 13.845000 54.875008 # 5 +2695 642 5 0.000341 12.297561 13.135000 54.875008 # 5 +2696 642 5 0.011110 15.986829 13.845000 54.875008 # 5 +2697 642 5 0.012548 14.757072 13.135000 54.875008 # 5 +2698 642 5 -0.001195 18.446341 13.845000 54.875008 # 5 +2699 642 5 0.007528 17.216585 13.135000 54.875008 # 5 +2700 642 5 -0.004671 20.905853 13.845000 54.875008 # 5 +2701 642 5 -0.003385 19.676096 13.135000 54.875008 # 5 +2702 642 5 0.001626 23.365364 13.845000 54.875008 # 5 +2703 642 5 0.000916 22.135609 13.135000 54.875008 # 5 +2704 642 5 -0.001296 25.824877 13.845000 54.875008 # 5 +2705 642 5 0.002667 24.595121 13.135000 54.875008 # 5 +2706 642 5 -0.001563 28.284389 13.845000 54.875008 # 5 +2707 642 5 -0.001872 27.054632 13.135000 54.875008 # 5 +2708 642 5 0.008111 30.743900 13.845000 54.875008 # 5 +2709 642 5 0.003552 29.514145 13.135000 54.875008 # 5 +2710 642 5 0.013200 31.973658 13.135000 54.875008 # 5 +2711 642 5 -0.005527 2.459512 15.975000 54.875008 # 5 +2712 642 5 0.002319 1.229756 15.265000 54.875008 # 5 +2713 642 5 -0.005024 4.919024 15.975000 54.875008 # 5 +2714 642 5 -0.003877 3.689268 15.265000 54.875008 # 5 +2715 642 5 0.001040 7.378536 15.975000 54.875008 # 5 +2716 642 5 -0.001548 6.148780 15.265000 54.875008 # 5 +2717 642 5 -0.001347 9.838048 15.975000 54.875008 # 5 +2718 642 5 0.000203 8.608293 15.265000 54.875008 # 5 +2719 642 5 -0.004713 12.297561 15.975000 54.875008 # 5 +2720 642 5 -0.005253 11.067804 15.265000 54.875008 # 5 +2721 642 5 0.001048 14.757072 15.975000 54.875008 # 5 +2722 642 5 -0.000381 13.527316 15.265000 54.875008 # 5 +2723 642 5 -0.000428 17.216585 15.975000 54.875008 # 5 +2724 642 5 0.004501 15.986829 15.265000 54.875008 # 5 +2725 642 5 -0.005841 19.676096 15.975000 54.875008 # 5 +2726 642 5 -0.003345 18.446341 15.265000 54.875008 # 5 +2727 642 5 0.000521 22.135609 15.975000 54.875008 # 5 +2728 642 5 -0.005207 20.905853 15.265000 54.875008 # 5 +2729 642 5 0.004020 24.595121 15.975000 54.875008 # 5 +2730 642 5 0.002112 23.365364 15.265000 54.875008 # 5 +2731 642 5 -0.003920 27.054632 15.975000 54.875008 # 5 +2732 642 5 -0.000648 25.824877 15.265000 54.875008 # 5 +2733 642 5 -0.003991 29.514145 15.975000 54.875008 # 5 +2734 642 5 -0.004300 28.284389 15.265000 54.875008 # 5 +2735 642 5 0.001382 31.973658 15.975000 54.875008 # 5 +2736 642 5 0.003103 30.743900 15.265000 54.875008 # 5 +2737 642 5 -0.008097 1.229756 18.105000 54.875008 # 5 +2738 642 5 -0.010178 3.689268 18.105000 54.875008 # 5 +2739 642 5 -0.011329 2.459512 17.395000 54.875008 # 5 +2740 642 5 0.001130 6.148780 18.105000 54.875008 # 5 +2741 642 5 -0.005797 4.919024 17.395000 54.875008 # 5 +2742 642 5 0.010215 8.608293 18.105000 54.875008 # 5 +2743 642 5 0.004869 7.378536 17.395000 54.875008 # 5 +2744 642 5 0.002231 11.067804 18.105000 54.875008 # 5 +2745 642 5 0.004580 9.838048 17.395000 54.875008 # 5 +2746 642 5 -0.002608 13.527316 18.105000 54.875008 # 5 +2747 642 5 -0.003264 12.297561 17.395000 54.875008 # 5 +2748 642 5 -0.000458 15.986829 18.105000 54.875008 # 5 +2749 642 5 -0.001943 14.757072 17.395000 54.875008 # 5 +2750 642 5 -0.003324 18.446341 18.105000 54.875008 # 5 +2751 642 5 -0.002000 17.216585 17.395000 54.875008 # 5 +2752 642 5 -0.000637 20.905853 18.105000 54.875008 # 5 +2753 642 5 -0.004192 19.676096 17.395000 54.875008 # 5 +2754 642 5 0.008832 23.365364 18.105000 54.875008 # 5 +2755 642 5 0.003596 22.135609 17.395000 54.875008 # 5 +2756 642 5 0.003966 25.824877 18.105000 54.875008 # 5 +2757 642 5 0.007967 24.595121 17.395000 54.875008 # 5 +2758 642 5 -0.006142 28.284389 18.105000 54.875008 # 5 +2759 642 5 -0.003256 27.054632 17.395000 54.875008 # 5 +2760 642 5 -0.002908 30.743900 18.105000 54.875008 # 5 +2761 642 5 -0.006396 29.514145 17.395000 54.875008 # 5 +2762 642 5 -0.003753 31.973658 17.395000 54.875008 # 5 +2763 642 5 -0.005629 2.459512 20.235001 54.875008 # 5 +2764 642 5 -0.002988 1.229756 19.525000 54.875008 # 5 +2765 642 5 -0.006259 4.919024 20.235001 54.875008 # 5 +2766 642 5 -0.008614 3.689268 19.525000 54.875008 # 5 +2767 642 5 0.004421 7.378536 20.235001 54.875008 # 5 +2768 642 5 0.000434 6.148780 19.525000 54.875008 # 5 +2769 642 5 0.006318 9.838048 20.235001 54.875008 # 5 +2770 642 5 0.011002 8.608293 19.525000 54.875008 # 5 +2771 642 5 0.000101 12.297561 20.235001 54.875008 # 5 +2772 642 5 0.003511 11.067804 19.525000 54.875008 # 5 +2773 642 5 0.003527 14.757072 20.235001 54.875008 # 5 +2774 642 5 -0.000046 13.527316 19.525000 54.875008 # 5 +2775 642 5 0.002982 17.216585 20.235001 54.875008 # 5 +2776 642 5 0.002590 15.986829 19.525000 54.875008 # 5 +2777 642 5 -0.002313 19.676096 20.235001 54.875008 # 5 +2778 642 5 -0.001202 18.446341 19.525000 54.875008 # 5 +2779 642 5 0.000049 22.135609 20.235001 54.875008 # 5 +2780 642 5 -0.000990 20.905853 19.525000 54.875008 # 5 +2781 642 5 0.003428 24.595121 20.235001 54.875008 # 5 +2782 642 5 0.005557 23.365364 19.525000 54.875008 # 5 +2783 642 5 -0.000561 27.054632 20.235001 54.875008 # 5 +2784 642 5 0.002965 25.824877 19.525000 54.875008 # 5 +2785 642 5 0.002470 29.514145 20.235001 54.875008 # 5 +2786 642 5 -0.002252 28.284389 19.525000 54.875008 # 5 +2787 642 5 0.005599 31.973658 20.235001 54.875008 # 5 +2788 642 5 0.002338 30.743900 19.525000 54.875008 # 5 +2789 642 5 0.003334 1.229756 22.365000 54.875008 # 5 +2790 642 5 -0.008184 3.689268 22.365000 54.875008 # 5 +2791 642 5 -0.003336 2.459512 21.655001 54.875008 # 5 +2792 642 5 -0.008006 6.148780 22.365000 54.875008 # 5 +2793 642 5 -0.008796 4.919024 21.655001 54.875008 # 5 +2794 642 5 -0.003106 8.608293 22.365000 54.875008 # 5 +2795 642 5 -0.002722 7.378536 21.655001 54.875008 # 5 +2796 642 5 -0.005891 11.067804 22.365000 54.875008 # 5 +2797 642 5 -0.000950 9.838048 21.655001 54.875008 # 5 +2798 642 5 -0.000156 13.527316 22.365000 54.875008 # 5 +2799 642 5 -0.002338 12.297561 21.655001 54.875008 # 5 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1 1026 1025 1027 +313 1 1038 1037 1039 +314 1 1178 1177 1179 +315 1 418 417 419 +316 1 542 541 543 +317 1 530 529 531 +318 1 1114 1113 1115 +319 1 1254 1253 1255 +320 1 430 429 431 + diff --git a/examples/electrode/test_cgil_2d3d/cgil.settings b/examples/electrode/test_cgil_2d3d/cgil.settings new file mode 100644 index 0000000000..d7c5d4c7f4 --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/cgil.settings @@ -0,0 +1,19 @@ +#Roy-Maroncelli BMI-PF6 + carbon +pair_modify mix arithmetic +pair_coeff 1 1 0.61185 4.38 +pair_coeff 2 2 0.08604 3.41 +pair_coeff 3 3 0.43738 5.04 +pair_coeff 4 4 1.12572 5.06 +pair_coeff 5 5 0.05497 3.37 + +bond_coeff 1 200 2.7076 +bond_coeff 2 200 3.8213 +angle_coeff 1 200 116.035 + +group BMI type 1 2 3 +fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 + +group bot molecule 641 +group top molecule 642 +group ele union bot top +group electrolyte type 1 2 3 4 diff --git a/examples/electrode/test_cgil_2d3d/conp.in b/examples/electrode/test_cgil_2d3d/conp.in new file mode 100644 index 0000000000..3000556637 --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/conp.in @@ -0,0 +1,34 @@ +variable tag getenv TAG +log log.lammps_${tag} +atom_style full +units real +bond_style harmonic +angle_style harmonic + +# Select one file for kspace settings +if "${tag} == p3m" then "include p3m3dc.settings" & +elif "${tag} == ew3dc" "include ew3dc.settings" & +elif "${tag} == ew2d" "include ew2d.settings" + +boundary p p f +pair_style lj/cut/coul/long 16 16 +processors * * 2 + +read_data "cap.data" +include "cgil.settings" + +dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q +fix fxnvt electrolyte nvt temp 500.0 500.0 100. +fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 write_inv fix_inv_${tag}.csv symm on +#fix conp bot conp 1 top 1.979 2 log_conp pppm +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qall ele reduce sum v_q +compute ctemp electrolyte temp + +fix print all print 10 "$(step:%8.3g) $(c_qtop:%8.3e) $(c_qbot:%8.3e) $(c_ctemp:%8.3f) $(etotal:%12.3f)" file printout_${tag} screen no + +thermo 10 +thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall +run 500 diff --git a/examples/electrode/test_cgil_2d3d/ew2d.settings b/examples/electrode/test_cgil_2d3d/ew2d.settings new file mode 100644 index 0000000000..8a05e8d0ed --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/ew2d.settings @@ -0,0 +1,4 @@ +kspace_style ewald/electrode 1.0e-6 +kspace_modify gewald 0.2311815 +kspace_modify kmax/ewald 10 10 29 +kspace_modify slab ew2d diff --git a/examples/electrode/test_cgil_2d3d/ew3dc.settings b/examples/electrode/test_cgil_2d3d/ew3dc.settings new file mode 100644 index 0000000000..52c16259b7 --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/ew3dc.settings @@ -0,0 +1,4 @@ +kspace_style ewald/electrode 1.0e-6 +#kspace_modify gewald 0.2311815 +#kspace_modify kmax/ewald 10 10 88 +kspace_modify slab 3.0 diff --git a/examples/electrode/test_cgil_2d3d/p3m3dc.settings b/examples/electrode/test_cgil_2d3d/p3m3dc.settings new file mode 100644 index 0000000000..ccd852cf9b --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/p3m3dc.settings @@ -0,0 +1,5 @@ +kspace_style pppm/electrode 1.0e-7 +#kspace_modify gewald 0.2311815 +kspace_modify slab 3.0 +#kspace_modify mesh 24 24 210 +#kspace_modify order 5 diff --git a/examples/electrode/test_cgil_2d3d/runtests.sh b/examples/electrode/test_cgil_2d3d/runtests.sh new file mode 100644 index 0000000000..4336c22309 --- /dev/null +++ b/examples/electrode/test_cgil_2d3d/runtests.sh @@ -0,0 +1,10 @@ +LMP_EXEC=lmp_electrode +tags=(p3m ew3dc ew2d) + +for t in ${tags[@]} + do + export TAG=$t + mpirun -np 4 $LMP_EXEC -i conp.in + done + +paste printout_* diff --git a/examples/electrode/thermo/.gitignore b/examples/electrode/thermo/.gitignore new file mode 100644 index 0000000000..4d6f9d0b3c --- /dev/null +++ b/examples/electrode/thermo/.gitignore @@ -0,0 +1,7 @@ +*.dat +*.xyz +log.lammps +mat.csv +final.inp +random.inp +nohup.out diff --git a/examples/electrode/thermo/conp/control.inp b/examples/electrode/thermo/conp/control.inp new file mode 100644 index 0000000000..ce04603ba9 --- /dev/null +++ b/examples/electrode/thermo/conp/control.inp @@ -0,0 +1,131 @@ + +# Thermopotentiostat example calculation for nano-confined water +# between two electrodes (Ne) with applied voltage. Simulation +# can be performed with unmodified version of LAMMPS. Run as: +# +# lmp -in control.inp +# +# Output files: +# temp.dat temperature +# md.xyz trajectory +# final.inp final configuration for restarting +# +# F. Deissenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, +# wippermann@mpie.de, 12.08.2020 + + +units real +dimension 3 +atom_style full +processors * * 2 + +kspace_style pppm/electrode 1.0e-5 +kspace_modify slab 4.0 # non-periodic electrostatic boundary conditions in z-direction +kspace_modify gewald 0.2311815 +boundary p p f + +read_data ../sample.inp +include ../potential.inp +neighbor 2.0 bin +neigh_modify one 3000 + + + +# input parameters +# ---------------- + +variable dt equal 0.967553728 # time step [fs], + # 0.483776864 fs = 20 Hartree a.u. +variable dumpsteps equal 1000 # dump trajectory every ${dumpsteps} steps + + + +group moving_particles type 1 2 +group electrodes type 3 4 + +group Ne_left type 3 +group Ne_right type 4 + + + + +# NVE section (+ explicit thermostat if desired) +# ---------------------------------------------- + +timestep ${dt} + +# init velocities to setup new claculation, +# not needed here since sample.inp is already equilibrated (at Phi0 = 0 V) + +#velocity moving_particles create 350.0 4928459 rot yes dist gaussian + + +# apply explicit thermostat if desired, +# also not needed here since electrode charge distribution +# of thermopotentiostat has an explicit temperature (charge fluctuations) +# that actively controls the kinetic temperature + +#fix 1 moving_particles temp/csvr 350.0 350.0 ${th_time} 54324 +#fix 1 moving_particles langevin 350.0 350.0 ${th_time} 699483 + + +# integrate Hamiltonian equations of motion -> pure NVE ensemble + +fix 2 moving_particles nve + + +# ensure electrodes are not moving + +fix freeze1 Ne_left setforce 0.0 0.0 0.0 +fix freeze2 Ne_right setforce 0.0 0.0 0.0 + + + +# thermopotentiostat section +# -------------------------- + +fix conpid Ne_left electrode/conp 1.0 1.805132 couple Ne_right -1.0 symm on write_mat mat.csv + +# output section +# -------------- + +dump 5 all custom ${dumpsteps} md.xyz id element xu yu zu q +dump_modify 5 format float %20.15g element H O Ne_a Ne_b sort id + + +# compute temperature + +compute myTemp moving_particles temp +compute movppe moving_particles pe/atom +compute myPe moving_particles reduce sum c_movppe +compute myKe moving_particles ke +fix 6 moving_particles ave/time 1 1 1 c_myTemp c_myPe c_myKe file temp.dat format '%20.16f' + +# compute charges +compute q electrodes property/atom q +compute q_left Ne_left reduce sum c_q +compute q_right Ne_right reduce sum c_q +compute q_all electrodes reduce sum c_q + +thermo_style custom step etotal c_myTemp c_q_left c_q_right c_q_all f_conpid[1] f_conpid[2] +thermo 100 + + + +fix 3 moving_particles shake 0.0001 20 0 b 1 a 1 + + + +# run simulation and write final configuration for restart +# -------------------------------------------------------- + +# total number of timesteps + +run 100000 + + +# write final coordinates and velocities, +# nocoeff needed, or LAMMPS will not be able to restart from final.inp + +write_data final.inp nocoeff + diff --git a/examples/electrode/thermo/flat/control.inp b/examples/electrode/thermo/flat/control.inp new file mode 100644 index 0000000000..98274af9c5 --- /dev/null +++ b/examples/electrode/thermo/flat/control.inp @@ -0,0 +1,260 @@ + +# Thermopotentiostat example calculation for nano-confined water +# between two electrodes (Ne) with applied voltage. Simulation +# can be performed with unmodified version of LAMMPS. Run as: +# +# lmp -in control.inp +# +# Output files: +# temp.dat temperature +# traj_Phi.dat potential +# traj_n.dat charge +# md.xyz trajectory +# final.inp final configuration for restarting +# +# F. Deissenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, +# wippermann@mpie.de, 12.08.2020 + + +units real +dimension 3 +atom_style full + +kspace_style pppm/electrode 1.0e-5 +kspace_modify slab 4.0 # non-periodic electrostatic boundary conditions in z-direction +kspace_modify gewald 0.2311815 +boundary p p f + +read_data ../sample.inp +include ../potential.inp +neighbor 2.0 bin +neigh_modify one 3000 + + + +# input parameters +# ---------------- + +variable dt equal 0.967553728 # time step [fs], + # 0.483776864 fs = 20 Hartree a.u. + +variable th_temp equal 350.0 # temperature [K] + +variable phi0 equal 2.0 # external applied potential [V] +variable po_time equal 100.0 # relaxation time potentiostat [fs] + +variable dumpsteps equal 1000 # dump trajectory every ${dumpsteps} steps + + + +# constants +# --------- + +variable eps0 equal 0.005526349358057108 # [e-/(V Angstrom)] +variable kB equal 8.617333262145E-5 # [eV/K] +variable C equal v_eps0*v_Area/v_distance # [e-/V] + + + +# setup - do not change (unless lowest electrode is not at z=2.0) +# --------------------------------------------------------------- + +variable Area equal ($(xhi)-$(xlo))*($(yhi)-$(ylo)) # [A**2] + +group moving_particles type 1 2 +group electrodes type 3 4 + +group Ne_left type 3 +group Ne_right type 4 +variable Neatoms equal count(Ne_left) + + +# get electrode distance (to compute C) and +# one electrode atom (Ne) id (to update charge during simulation) + +variable r atom gmask(Ne_right)*sqrt((z-10.0)*(z-10.0)) +compute computedis all reduce max v_r # max dist between electrodes +compute ne_left_id Ne_left property/atom id +compute one_id_neleft Ne_left reduce min c_ne_left_id # get minimum id +thermo_style custom c_computedis c_one_id_neleft # dump to check + +run 0 + +variable distance equal c_computedis +variable id_of_neleft equal c_one_id_neleft + + + +# ----------------------- # +# | simulation protocol | # +# ----------------------- # + +# compute dipole moments +# ---------------------- + +# total dipole + +compute waterNe all chunk/atom bin/1d z lower $(zhi) +compute dip_tot all dipole/chunk waterNe +fix 5 all ave/time 1 1 1 c_dip_tot[*] file dipole_total.dat mode vector + + +# water-only dipole + +compute onlywater moving_particles chunk/atom bin/1d z lower $(zhi) +compute dip_water all dipole/chunk onlywater +fix 43 all ave/time 1 1 1 c_dip_water[*] file dipole_water.dat mode vector + + +# electrode-only dipole, needed to compute electrode charge without recursion + +compute elcharge electrodes chunk/atom bin/1d z lower $(zhi) +compute dip_elec all dipole/chunk elcharge +fix 83 all ave/time 1 1 1 c_dip_elec[*] file dipole_electrode.dat mode vector + + + +# NVE section (+ explicit thermostat if desired) +# ---------------------------------------------- + +timestep ${dt} + +# init velocities to setup new claculation, +# not needed here since sample.inp is already equilibrated (at Phi0 = 0 V) + +#velocity moving_particles create 350.0 4928459 rot yes dist gaussian + + +# apply explicit thermostat if desired, +# also not needed here since electrode charge distribution +# of thermopotentiostat has an explicit temperature (charge fluctuations) +# that actively controls the kinetic temperature + +# integrate Hamiltonian equations of motion -> pure NVE ensemble + +fix 2 moving_particles nve + + +# ensure electrodes are not moving + +fix freeze1 Ne_left setforce 0.0 0.0 0.0 +fix freeze2 Ne_right setforce 0.0 0.0 0.0 + + + +# thermopotentiostat section +# -------------------------- + +# calculate electrode charge n from electrode-only dipole moment, +# done in this way in order to avoid a recursive loop due to lammps +# functional scripting language + +variable charge_t1 equal -1*(c_dip_elec[1][3])/v_distance + + +# obtain voltage Phi from total dipole moment +# phi = -dip[3] / (eps0 * Area) + +variable phi equal -1*c_dip_tot[1][3]/(v_eps0*v_Area) + +# Ohm's Law potentiostat, +# dissipative term of Eq. 7 without fluctuation, cools system, +# only for testing purposes and by default deactivated + +#variable phi_new equal v_phi0+(v_phi-v_phi0)*exp(-1*v_dt/v_po_time) + + +# CANONICAL SAMPLING BY STOCHASTIC THERMOPOTENTIOSTAT, +# equivalent to Eq. 7, just using Phi as the basic variable here, +# phi_new = phi0 + (phi - phi0) * np.exp(-dt/po_time) \ +# + np.sqrt(kB*th_temp/C) * np.sqrt(1-np.exp(-2*dt/po_time))*np.random.normal(0.0,1.0), +# random number is read from file here to ensure reproducibility +# iterate random number every timestep with dummy fix + +variable random file ../random.inp +variable phi_new equal v_phi0+(v_phi-v_phi0)*exp(-1*v_dt/v_po_time)+sqrt((v_kB*v_th_temp/v_C)*(1.0-exp(-2*v_dt/v_po_time)))*v_random +variable dummy equal next(random) +fix fxdummy all ave/time 1 1 1 v_dummy + +# compute new charges on left and right electrodes +# dq = C * (phi_new - phi), q = q + dq +# performed specifically in this way to access the charge and hence phi_new only once, +# lammps scripting is functional, not imperative, and hence "reading" phi_new twice +# would also evaluate phi_new twice with different random numbers N and update charges on left electrode -> must avoid! + +variable c equal (v_charge_t1+v_C*(v_phi_new-v_phi)) +variable charge equal v_c/(1.0*v_Neatoms) +variable charge_2 equal -1.0*q[v_id_of_neleft] + + +# set charges on left and right electrodes, +# warning about unit cell being not charge-neutral can be ignored: +# after adapting left electrode first, unit cell is indeed non-neutral, +# after adapting right electrode subsequently it is neutral again + +fix potentio_left Ne_left adapt 1 atom charge v_charge +fix potentio_right Ne_right adapt 1 atom charge v_charge_2 + + + +# output section +# -------------- + +dump 5 all custom ${dumpsteps} md.xyz id element xu yu zu q +dump_modify 5 format float %20.15g element H O Ne_a Ne_b sort id +fix potential all ave/time 1 1 1 v_phi file traj_Phi.dat +fix rho all ave/time 1 1 1 v_charge_t1 file traj_n.dat + + +# compute temperature + +compute myTemp moving_particles temp +compute movppe moving_particles pe/atom +compute myPe moving_particles reduce sum c_movppe +compute myKe moving_particles ke +fix 6 moving_particles ave/time 1 1 1 c_myTemp c_myPe c_myKe file temp.dat format '%20.16f' + +# compute charges +compute q electrodes property/atom q +compute q_left Ne_left reduce sum c_q +compute q_right Ne_right reduce sum c_q +compute q_all electrodes reduce sum c_q + +thermo_style custom step etotal c_myTemp c_q_left c_q_right c_q_all +thermo 100 + + +# compute temperature individually for H and O atoms if desired + +#group movingH type 1 +#group movingO type 2 +#compute myTempH movingH temp +#compute myTempO movingO temp +#fix 7 moving_particles ave/time 1 1 1 c_myTempH c_myTempO file tempOH.dat format '%20.16f' + + + +# rigid water => use shake-algorithm +# ---------------------------------- + +# must be at end of input file, +# if deactivating shake remember to choose smaller timestep, +# i.e. dt = 0.5 fs (or 20 Hartree atomic units) works fine + +fix 3 moving_particles shake 0.0001 20 0 b 1 a 1 + + + +# run simulation and write final configuration for restart +# -------------------------------------------------------- + +# total number of timesteps + +run 100000 + + +# write final coordinates and velocities, +# nocoeff needed, or LAMMPS will not be able to restart from final.inp + +write_data final.inp nocoeff + diff --git a/examples/electrode/thermo/potential.inp b/examples/electrode/thermo/potential.inp new file mode 100644 index 0000000000..7e88e34160 --- /dev/null +++ b/examples/electrode/thermo/potential.inp @@ -0,0 +1,27 @@ +# W.L. Jorgensen et.al., The Journal of Chemical Physics 79926 (1983); +# https://doi.org/10.1063/1.44586 + +# create groups +group H type 1 +group O type 2 +group Ne_a type 3 +group Ne_b type 4 + +# set charges +set group O charge -0.830 +set group H charge 0.415 +set group Ne_a charge 0 +set group Ne_b charge 0 + +# TIP3P Potential Parameters +pair_style lj/cut/coul/long 16.0 +pair_coeff * * 0.0 0.0 +pair_coeff 2 2 0.102 3.188 +bond_style harmonic +bond_coeff 1 450 0.9572 +angle_style harmonic +angle_coeff 1 55 104.52 + +# O - electrode (Ne) interaction +pair_coeff 2 3 0.102 3.188 +pair_coeff 2 4 0.102 3.188 diff --git a/examples/electrode/thermo/rng.py b/examples/electrode/thermo/rng.py new file mode 100755 index 0000000000..735fc4c4cb --- /dev/null +++ b/examples/electrode/thermo/rng.py @@ -0,0 +1,7 @@ +#!/usr/bin/env python3 + +import numpy as np + +rng = np.random.default_rng(7) +vals = rng.standard_normal(10 ** 6 + 1) +np.savetxt("random.inp", vals) diff --git a/examples/electrode/thermo/sample.inp b/examples/electrode/thermo/sample.inp new file mode 100644 index 0000000000..bf189cd2d6 --- /dev/null +++ b/examples/electrode/thermo/sample.inp @@ -0,0 +1,14853 @@ +LAMMPS data file via write_data, version 7 Aug 2019, timestep = 400000 + +5074 atoms +4 atom types +3116 bonds +1 bond types +1558 angles +1 angle types + +0.0000000000000000e+00 2.5000000000000000e+01 xlo xhi +0.0000000000000000e+00 2.5000000000000000e+01 ylo yhi +0.0000000000000000e+00 1.0000000000000000e+02 zlo zhi + +Masses + +1 1.00794 +2 15.9994 +3 1e+08 +4 1e+08 + +Atoms # full + +4675 1559 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+01 0 0 0 +4676 1559 3 0.0000000000000000e+00 2.5000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+01 0 0 0 +4677 1559 3 0.0000000000000000e+00 5.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+01 0 0 0 +4678 1560 3 0.0000000000000000e+00 7.5000000000000000e+00 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b/examples/electrode/thermo/thermo/control.inp new file mode 100644 index 0000000000..4c20ad85bb --- /dev/null +++ b/examples/electrode/thermo/thermo/control.inp @@ -0,0 +1,131 @@ + +# Thermopotentiostat example calculation for nano-confined water +# between two electrodes (Ne) with applied voltage. Simulation +# can be performed with unmodified version of LAMMPS. Run as: +# +# lmp -in control.inp +# +# Output files: +# temp.dat temperature +# md.xyz trajectory +# final.inp final configuration for restarting +# +# F. Deissenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, +# wippermann@mpie.de, 12.08.2020 + + +units real +dimension 3 +atom_style full +processors * * 2 + +kspace_style pppm/electrode 1.0e-5 +kspace_modify slab 4.0 # non-periodic electrostatic boundary conditions in z-direction +kspace_modify gewald 0.2311815 +boundary p p f + +read_data ../sample.inp +include ../potential.inp +neighbor 2.0 bin +neigh_modify one 3000 + + + +# input parameters +# ---------------- + +variable dt equal 0.967553728 # time step [fs], + # 0.483776864 fs = 20 Hartree a.u. +variable dumpsteps equal 1000 # dump trajectory every ${dumpsteps} steps + + + +group moving_particles type 1 2 +group electrodes type 3 4 + +group Ne_left type 3 +group Ne_right type 4 + + + + +# NVE section (+ explicit thermostat if desired) +# ---------------------------------------------- + +timestep ${dt} + +# init velocities to setup new claculation, +# not needed here since sample.inp is already equilibrated (at Phi0 = 0 V) + +#velocity moving_particles create 350.0 4928459 rot yes dist gaussian + + +# apply explicit thermostat if desired, +# also not needed here since electrode charge distribution +# of thermopotentiostat has an explicit temperature (charge fluctuations) +# that actively controls the kinetic temperature + +#fix 1 moving_particles temp/csvr 350.0 350.0 ${th_time} 54324 +#fix 1 moving_particles langevin 350.0 350.0 ${th_time} 699483 + + +# integrate Hamiltonian equations of motion -> pure NVE ensemble + +fix 2 moving_particles nve + + +# ensure electrodes are not moving + +fix freeze1 Ne_left setforce 0.0 0.0 0.0 +fix freeze2 Ne_right setforce 0.0 0.0 0.0 + + + +# thermopotentiostat section +# -------------------------- + +fix thermoid Ne_left electrode/thermo 1.0 1.805132 couple Ne_right -1.0 temp 350 100 write_mat mat.csv + +# output section +# -------------- + +dump 5 all custom ${dumpsteps} md.xyz id element xu yu zu q +dump_modify 5 format float %20.15g element H O Ne_a Ne_b sort id + + +# compute temperature + +compute myTemp moving_particles temp +compute movppe moving_particles pe/atom +compute myPe moving_particles reduce sum c_movppe +compute myKe moving_particles ke +fix 6 moving_particles ave/time 1 1 1 c_myTemp c_myPe c_myKe file temp.dat format '%20.16f' + +# compute charges +compute q electrodes property/atom q +compute q_left Ne_left reduce sum c_q +compute q_right Ne_right reduce sum c_q +compute q_all electrodes reduce sum c_q + +thermo_style custom step etotal c_myTemp c_q_left c_q_right c_q_all f_thermoid[1] f_thermoid[2] +thermo 100 + + + +fix 3 moving_particles shake 0.0001 20 0 b 1 a 1 + + + +# run simulation and write final configuration for restart +# -------------------------------------------------------- + +# total number of timesteps + +run 100000 + + +# write final coordinates and velocities, +# nocoeff needed, or LAMMPS will not be able to restart from final.inp + +write_data final.inp nocoeff + diff --git a/src/ELECTRODE/Install.sh b/src/ELECTRODE/Install.sh new file mode 100755 index 0000000000..0406a43ee4 --- /dev/null +++ b/src/ELECTRODE/Install.sh @@ -0,0 +1,46 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +# this is default Install.sh for all packages +# if package has an auxiliary library or a file with a dependency, +# then package dir has its own customized Install.sh + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# all package files with no dependencies + +for file in *.cpp *.h; do + test -f ${file} && action $file +done + +if (test $1 = 1) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*conp[^ \t]* //g' ../Makefile.package + sed -i -e 's|^PKG_LIB =[ \t]*|&-llinalg -L../../lib/linalg$(LIBOBJDIR) -lgfortran |' ../Makefile.package + fi +fi + diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp new file mode 100644 index 0000000000..eed9f7011a --- /dev/null +++ b/src/ELECTRODE/boundary_correction.cpp @@ -0,0 +1,95 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "boundary_correction.h" + +#include + +#include "atom.h" +#include "comm.h" +#include "force.h" + +using namespace LAMMPS_NS; +using namespace std; + +// use EW3DC slab correction +// +BoundaryCorrection::BoundaryCorrection(LAMMPS *lmp) : Pointers(lmp) {} + +void BoundaryCorrection::setup(double x, double y, double z) +{ + xprd_wire = x; + yprd_wire = y; + zprd_slab = z; + volume = x * y * z; + area = x * y; + qqrd2e = force->qqrd2e; + scale = 1.0; +} +void BoundaryCorrection::setup(double x, double y, double z, double g) +{ + xprd_wire = x; + yprd_wire = y; + zprd_slab = z; + volume = x * y * z; + area = x * y; + qqrd2e = force->qqrd2e; + scale = 1.0; + g_ewald = g; +} + +vector BoundaryCorrection::gather_recvcounts(int n) +{ + int const nprocs = comm->nprocs; + vector recvcounts = vector(nprocs); + MPI_Allgather(&n, 1, MPI_INT, &recvcounts.front(), 1, MPI_INT, world); + return recvcounts; +} + +vector BoundaryCorrection::gather_displs(vector recvcounts) +{ + int const nprocs = comm->nprocs; + vector displs = vector(nprocs); + displs[0] = 0; + for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1]; + return displs; +} + +vector BoundaryCorrection::gather_jmat(bigint *imat) +{ + int nlocal = atom->nlocal; + bigint ngroup = 0; + int ngrouplocal = 0; + for (int i = 0; i < nlocal; i++) + if (imat[i] > -1) ngrouplocal++; + MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); + + vector jmat_local = vector(ngrouplocal); + for (int i = 0, n = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + jmat_local[n++] = imat[i]; + } + + // gather global matrix indexing + vector jmat = vector(ngroup); + vector recvcounts = gather_recvcounts(ngrouplocal); + vector displs = gather_displs(recvcounts); + MPI_Allgatherv(&jmat_local.front(), ngrouplocal, MPI_LMP_BIGINT, &jmat.front(), + &recvcounts.front(), &displs.front(), MPI_LMP_BIGINT, world); + return jmat; +} + diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h new file mode 100644 index 0000000000..c1e8ac633e --- /dev/null +++ b/src/ELECTRODE/boundary_correction.h @@ -0,0 +1,49 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifndef LMP_BOUNDARY_CORRECTION_H +#define LMP_BOUNDARY_CORRECTION_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class BoundaryCorrection : protected Pointers { + public: + BoundaryCorrection(LAMMPS *); + virtual void vector_corr(bigint *, double *){}; + virtual void matrix_corr(bigint *, double **){}; + virtual void compute_corr(double, int, int, double &, double *){}; + void setup(double, double, double); + void setup(double, double, double, double); + + protected: + double area; + double volume; + double xprd_wire; + double yprd_wire; + double zprd_slab; + double qqrd2e; + double scale; + double g_ewald; + + std::vector gather_jmat(bigint *); + std::vector gather_recvcounts(int); + std::vector gather_displs(std::vector); +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/ELECTRODE/electrode_accel_interface.cpp b/src/ELECTRODE/electrode_accel_interface.cpp new file mode 100644 index 0000000000..746eb1b3ef --- /dev/null +++ b/src/ELECTRODE/electrode_accel_interface.cpp @@ -0,0 +1,20 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "electrode_accel_interface.h" + +LAMMPS_NS::ElectrodeAccelInterface::~ElectrodeAccelInterface() {} diff --git a/src/ELECTRODE/electrode_accel_interface.h b/src/ELECTRODE/electrode_accel_interface.h new file mode 100644 index 0000000000..75bf3055bf --- /dev/null +++ b/src/ELECTRODE/electrode_accel_interface.h @@ -0,0 +1,34 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifndef LMP_ELECTRODE_ACCEL_INTERFACE_H +#define LMP_ELECTRODE_ACCEL_INTERFACE_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class ElectrodeAccelInterface : protected Pointers { + public: + ElectrodeAccelInterface(class LAMMPS *lmp) : Pointers(lmp) {} + virtual ~ElectrodeAccelInterface(); + virtual void intel_find_fix() {} + virtual void intel_pack_buffers() {} +}; + +} // namespace LAMMPS_NS +#endif diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h new file mode 100644 index 0000000000..824db6f730 --- /dev/null +++ b/src/ELECTRODE/electrode_kspace.h @@ -0,0 +1,33 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifndef LMP_ELECTRODE_KSPACE_H +#define LMP_ELECTRODE_KSPACE_H + +#include "lmptype.h" + +namespace LAMMPS_NS { +class ElectrodeKSpace { + public: + virtual void compute_vector(bigint *, double *) = 0; + virtual void compute_vector_corr(bigint *, double *) = 0; + virtual void compute_matrix(bigint *, double **) = 0; + virtual void compute_matrix_corr(bigint *, double **) = 0; +}; +} // namespace LAMMPS_NS + +#endif diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp new file mode 100644 index 0000000000..4968cfd2b2 --- /dev/null +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -0,0 +1,201 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "electrode_matrix.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "kspace.h" +#include "math_const.h" +#include "neigh_list.h" +#include "pair.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +/* ---------------------------------------------------------------------- */ + +ElectrodeMatrix::ElectrodeMatrix(LAMMPS *lmp, int electrode_group, double eta) : Pointers(lmp) +{ + igroup = electrode_group; // group of all electrode atoms + groupbit = group->bitmask[igroup]; + ngroup = group->count(igroup); + this->eta = eta; +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeMatrix::setup(std::map tag_ids, class Pair *fix_pair, + class NeighList *fix_neighlist) +{ + pair = fix_pair; + cutsq = pair->cutsq; + list = fix_neighlist; + + electrode_kspace = dynamic_cast(force->kspace); + if (electrode_kspace == nullptr) error->all(FLERR, "KSpace does not implement ElectrodeKSpace"); + g_ewald = force->kspace->g_ewald; + + tag_to_iele = tag_ids; +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeMatrix::compute_array(double **array) +{ + // setting all entries of coulomb matrix to zero + size_t nbytes = sizeof(double) * ngroup * ngroup; + if (nbytes) memset(&array[0][0], 0, nbytes); + + MPI_Barrier(world); + double kspace_time = MPI_Wtime(); + update_mpos(); + electrode_kspace->compute_matrix(&mpos[0], array); + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("KSpace time: {}\n", MPI_Wtime() - kspace_time)); + pair_contribution(array); + self_contribution(array); + electrode_kspace->compute_matrix_corr(&mpos[0], array); + + // reduce coulomb matrix with contributions from all procs + // all procs need to know full matrix for matrix inversion + for (int i = 0; i < ngroup; i++) { + MPI_Allreduce(MPI_IN_PLACE, &array[i][0], ngroup, MPI_DOUBLE, MPI_SUM, world); + } +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeMatrix::pair_contribution(double **array) +{ + int inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz; + double r, rinv, rsq, grij, etarij, expm2, t, erfc, aij; + int *ilist, *jlist, *numneigh, **firstneigh; + + double **x = atom->x; + tagint *tag = atom->tag; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + double etaij = eta * eta / sqrt(2.0 * eta * eta); // see mw ewald theory eq. (29)-(30) + + // neighbor list will be ready because called from post_neighbor + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + // skip if I,J are not in 2 groups + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + // skip if atom I is not in either group + if (!(mask[i] & groupbit)) continue; + + bigint const ipos = mpos[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // real-space part of matrix is symmetric + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; + if (!(mask[j] & groupbit)) continue; + + delx = xtmp - x[j][0]; // neighlists take care of pbc + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + rinv = 1.0 / r; + aij = rinv; + + grij = g_ewald * r; + expm2 = exp(-grij * grij); + t = 1.0 / (1.0 + EWALD_P * grij); + erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; + aij *= erfc; + + etarij = etaij * r; + expm2 = exp(-etarij * etarij); + t = 1.0 / (1.0 + EWALD_P * etarij); + erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; + aij -= erfc * rinv; + + // newton on or off? + if (!(newton_pair || j < nlocal)) aij *= 0.5; + bigint jpos = tag_to_iele[tag[j]]; + array[ipos][jpos] += aij; + array[jpos][ipos] += aij; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeMatrix::self_contribution(double **array) +{ + int nlocal = atom->nlocal; + int *mask = atom->mask; + + const double selfint = 2.0 / MY_PIS * g_ewald; + const double preta = MY_SQRT2 / MY_PIS; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { array[mpos[i]][mpos[i]] += preta * eta - selfint; } +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeMatrix::update_mpos() +{ + int const nall = atom->nlocal + atom->nghost; + int *tag = atom->tag; + int *mask = atom->mask; + mpos = std::vector(nall, -1); + + for (int i = 0; i < nall; i++) { + if (mask[i] & groupbit) + mpos[i] = tag_to_iele[tag[i]]; + else + mpos[i] = -1; + } +} diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h new file mode 100644 index 0000000000..93e24cc311 --- /dev/null +++ b/src/ELECTRODE/electrode_matrix.h @@ -0,0 +1,91 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include + +#include "electrode_kspace.h" +#include "pointers.h" + +namespace LAMMPS_NS { + +class ElectrodeMatrix : protected Pointers { + public: + ElectrodeMatrix(class LAMMPS *, int, double); + ~ElectrodeMatrix() {} + void setup(std::map, class Pair *, class NeighList *); + void compute_array(double **); + int igroup; + + private: + int groupbit; + bigint ngroup; + double **cutsq; + double g_ewald, eta; + std::map tag_to_iele; + bool assigned; + std::vector mpos; + class Pair *pair; + class NeighList *list; + class ElectrodeKSpace *electrode_kspace; + + void update_mpos(); + void pair_contribution(double **); + void self_contribution(double **); + double calc_erfc(double); +}; + +} // namespace LAMMPS_NS + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Compute group/group group ID does not exist + +Self-explanatory. + +E: Compute group/group molecule requires molecule IDs + +UNDOCUMENTED + +E: No pair style defined for compute group/group + +Cannot calculate group interactions without a pair style defined. + +E: Pair style does not support compute group/group + +The pair_style does not have a single() function, so it cannot be +invoked by the compute group/group command. + +E: No KSpace style defined for compute group/group + +Self-explanatory. + +E: KSpace style does not support compute group/group + +Self-explanatory. + +W: Both groups in compute group/group have a net charge; the KSpace boundary +correction to energy will be non-zero + +Self-explanatory. + +*/ diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp new file mode 100644 index 0000000000..203ccdf02e --- /dev/null +++ b/src/ELECTRODE/electrode_vector.cpp @@ -0,0 +1,206 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "electrode_vector.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "kspace.h" +#include "neigh_list.h" +#include "pair.h" + +using namespace LAMMPS_NS; + +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int electrode_group, double eta) : Pointers(lmp) +{ + igroup = electrode_group; // group of all electrode atoms + groupbit = group->bitmask[igroup]; + ngroup = group->count(igroup); + vector = new double[ngroup](); // init to zero + this->eta = eta; + + setup_time_total = 0; + reduce_time_total = 0; + kspace_time_total = 0; + pair_time_total = 0; + boundary_time_total = 0; + b_time_total = 0; + alloc_time_total = 0; + mpos_time_total = 0; +} + +/* ---------------------------------------------------------------------- */ + +ElectrodeVector::~ElectrodeVector() +{ + if (comm->me == 0) { + utils::logmesg(lmp, fmt::format("B time: {}\n", b_time_total)); + utils::logmesg(lmp, fmt::format("B kspace time: {}\n", kspace_time_total)); + utils::logmesg(lmp, fmt::format("B pair time: {}\n", pair_time_total)); + utils::logmesg(lmp, fmt::format("B boundary time: {}\n", boundary_time_total)); + utils::logmesg(lmp, fmt::format("B setup time: {}\n", setup_time_total)); + utils::logmesg(lmp, fmt::format("B reduce time: {}\n", reduce_time_total)); + utils::logmesg(lmp, fmt::format("B alloc time: {}\n", alloc_time_total)); + utils::logmesg(lmp, fmt::format("B mpos time: {}\n", mpos_time_total)); + } + delete[] vector; +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeVector::setup(std::map tag_ids, class Pair *fix_pair, + class NeighList *fix_neighlist) +{ + pair = fix_pair; + cutsq = pair->cutsq; + list = fix_neighlist; + + electrode_kspace = dynamic_cast(force->kspace); + if (electrode_kspace == nullptr) error->all(FLERR, "KSpace does not implement ElectrodeKSpace"); + g_ewald = force->kspace->g_ewald; + + tag_to_iele = tag_ids; +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeVector::compute_vector() +{ + MPI_Barrier(world); + double start_time = MPI_Wtime(); + // setup + double setup_start_time = MPI_Wtime(); + update_mpos(); + for (int i = 0; i < ngroup; i++) vector[i] = 0.; + MPI_Barrier(world); + setup_time_total += MPI_Wtime() - setup_start_time; + // pair + double pair_start_time = MPI_Wtime(); + pair_contribution(); + MPI_Barrier(world); + pair_time_total += MPI_Wtime() - pair_start_time; + // kspace + double kspace_start_time = MPI_Wtime(); + electrode_kspace->compute_vector(&mpos[0], vector); + MPI_Barrier(world); + kspace_time_total += MPI_Wtime() - kspace_start_time; + // boundary + double boundary_start_time = MPI_Wtime(); + electrode_kspace->compute_vector_corr(&mpos[0], vector); + MPI_Barrier(world); + boundary_time_total += MPI_Wtime() - boundary_start_time; + // reduce + double reduce_start_time = MPI_Wtime(); + MPI_Allreduce(MPI_IN_PLACE, vector, ngroup, MPI_DOUBLE, MPI_SUM, world); + MPI_Barrier(world); + reduce_time_total += MPI_Wtime() - reduce_start_time; + b_time_total += MPI_Wtime() - start_time; +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeVector::pair_contribution() +{ + double **x = atom->x; + double *q = atom->q; + int *type = atom->type; + int *mask = atom->mask; + // neighbor list will be ready because called from post_neighbor + int const nlocal = atom->nlocal; + int const inum = list->inum; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + int newton_pair = force->newton_pair; + + for (int ii = 0; ii < inum; ii++) { + int const i = ilist[ii]; + bool const i_in_electrode = (mask[i] & groupbit); + double const xtmp = x[i][0]; + double const ytmp = x[i][1]; + double const ztmp = x[i][2]; + int itype = type[i]; + int *jlist = firstneigh[i]; + int jnum = numneigh[i]; + for (int jj = 0; jj < jnum; jj++) { + int const j = jlist[jj] & NEIGHMASK; + bool const j_in_electrode = (mask[j] & groupbit); + if (i_in_electrode == j_in_electrode) continue; + double const delx = xtmp - x[j][0]; // neighlists take care of pbc + double const dely = ytmp - x[j][1]; + double const delz = ztmp - x[j][2]; + double const rsq = delx * delx + dely * dely + delz * delz; + int jtype = type[j]; + if (rsq >= cutsq[itype][jtype]) continue; + double const r = sqrt(rsq); + double const rinv = 1.0 / r; + double aij = rinv; + aij *= calc_erfc(g_ewald * r); + aij -= calc_erfc(eta * r) * rinv; + if (!(newton_pair || j < nlocal)) aij *= 0.5; + if (i_in_electrode) { + vector[mpos[i]] += aij * q[j]; + } else if (j_in_electrode) { + vector[mpos[j]] += aij * q[i]; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void ElectrodeVector::update_mpos() +{ + MPI_Barrier(world); + double alloc_start = MPI_Wtime(); + int const nall = atom->nlocal + atom->nghost; + int *tag = atom->tag; + int *mask = atom->mask; + mpos = std::vector(nall, -1); + + MPI_Barrier(world); + alloc_time_total += MPI_Wtime() - alloc_start; + double mpos_start = MPI_Wtime(); + for (int i = 0; i < nall; i++) { + if (mask[i] & groupbit) + mpos[i] = tag_to_iele[tag[i]]; + else + mpos[i] = -1; + } + MPI_Barrier(world); + mpos_time_total += MPI_Wtime() - mpos_start; +} + +/* ---------------------------------------------------------------------- */ + +double ElectrodeVector::calc_erfc(double x) +{ + double expm2 = exp(-x * x); + double t = 1.0 / (1.0 + EWALD_P * x); + return t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; +} + diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h new file mode 100644 index 0000000000..81bc48ad94 --- /dev/null +++ b/src/ELECTRODE/electrode_vector.h @@ -0,0 +1,61 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include + +#include "electrode_kspace.h" +#include "pointers.h" + +namespace LAMMPS_NS { + +class ElectrodeVector : protected Pointers { + public: + ElectrodeVector(class LAMMPS *, int, double); + ~ElectrodeVector(); + void setup(std::map, class Pair *, class NeighList *); + void compute_vector(); + double *vector; + int igroup; + + private: + int groupbit; + bigint ngroup; + double **cutsq; + double g_ewald, eta; + std::map tag_to_iele; + std::vector mpos; + class Pair *pair; + class NeighList *list; + class ElectrodeKSpace *electrode_kspace; + + void update_mpos(); + + void pair_contribution(); + double calc_erfc(double); + + double setup_time_total; + double reduce_time_total; + double kspace_time_total; + double pair_time_total; + double boundary_time_total; + double b_time_total; + double alloc_time_total; + double mpos_time_total; +}; + +} // namespace LAMMPS_NS + diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp new file mode 100644 index 0000000000..52a5ee44ca --- /dev/null +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -0,0 +1,1157 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "ewald_electrode.h" + +#include +#include + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "pair.h" +#include "slab_2d.h" +#include "slab_dipole.h" +#include "update.h" +#include "wire_dipole.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace std; + +#define SMALL 0.00001 + +/* ---------------------------------------------------------------------- */ + +EwaldElectrode::EwaldElectrode(LAMMPS *lmp) : Ewald(lmp), ElectrodeKSpace() +{ + eikr_step = -1; +} + +/* ---------------------------------------------------------------------- + free all memory +------------------------------------------------------------------------- */ + +EwaldElectrode::~EwaldElectrode() +{ + delete boundcorr; +} + +/* ---------------------------------------------------------------------- */ + +void EwaldElectrode::init() +{ + if (comm->me == 0) utils::logmesg(lmp, "Ewald initialization ...\n"); + + // error check + if (domain->triclinic) error->all(FLERR, "Cannot (yet) use Ewald with triclinic box "); + // triclinic_check(); + if (domain->dimension == 2) error->all(FLERR, "Cannot use Ewald with 2d simulation"); + + if (!atom->q_flag) error->all(FLERR, "KSpace style requires atom attribute q"); + + if (slabflag == 0 && wireflag == 0 && domain->nonperiodic > 0) + error->all(FLERR, "Cannot use non-periodic boundaries with Ewald"); + if (slabflag) { + if (wireflag) error->all(FLERR, "Cannot use slab and wire corrections together"); + if (domain->xperiodic != 1 || domain->yperiodic != 1 || domain->boundary[2][0] != 1 || + domain->boundary[2][1] != 1) + error->all(FLERR, "Incorrect boundaries with slab Ewald"); + } else if (wireflag) { + if (domain->zperiodic != 1 || domain->boundary[0][0] != 1 || domain->boundary[0][1] != 1 || + domain->boundary[1][0] != 1 || domain->boundary[1][1] != 1) + error->all(FLERR, "Incorrect boundaries with wire Ewald"); + } + + int *per = domain->periodicity; + auto equal_periodicity = [per](int a[3]) { + for (int i = 0; i < 3; i++) + if (a[i] != per[i]) return false; + return true; + }; + int periodicity_2d[] = {1, 1, 0}; + int periodicity_1d[] = {0, 0, 1}; + if (slabflag == 1) { + // EW3Dc dipole correction + if (!equal_periodicity(periodicity_2d)) + error->all(FLERR, "Two dimensional system must use p p f"); + boundcorr = new SlabDipole(lmp); + } else if (slabflag == 3) { + // EW2D + if (!equal_periodicity(periodicity_2d)) + error->all(FLERR, "Two dimensional system must use p p f"); + boundcorr = new Slab2d(lmp); + } else if (wireflag == 1) { + // EW3Dc wire correction + if (!equal_periodicity(periodicity_1d)) + error->all(FLERR, "One dimensional system must use f f p"); + boundcorr = new WireDipole(lmp); + } else { + // dummy BoundaryCorrection for ffield + boundcorr = new BoundaryCorrection(lmp); + } + + // compute two charge force + + two_charge(); + + // extract short-range Coulombic cutoff from pair style + + triclinic = domain->triclinic; + pair_check(); + + int itmp; + double *p_cutoff = (double *) force->pair->extract("cut_coul", itmp); + if (p_cutoff == nullptr) error->all(FLERR, "KSpace style is incompatible with Pair style"); + double cutoff = *p_cutoff; + + // compute qsum & qsqsum and warn if not charge-neutral + + scale = 1.0; + qqrd2e = force->qqrd2e; + qsum_qsq(); + + // set accuracy (force units) from accuracy_relative or accuracy_absolute + + if (accuracy_absolute >= 0.0) + accuracy = accuracy_absolute; + else + accuracy = accuracy_relative * two_charge_force; + + // setup K-space resolution + + bigint natoms = atom->natoms; + + // use xprd,yprd,zprd even if triclinic so grid size is the same + // adjust z dimension for 2d slab Ewald + // 3d Ewald just uses zprd since slab_volfactor = 1.0 + + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + double xprd_wire = xprd * wire_volfactor; + double yprd_wire = yprd * wire_volfactor; + double zprd_slab = zprd * slab_volfactor; + + // make initial g_ewald estimate + // based on desired accuracy and real space cutoff + // fluid-occupied volume used to estimate real-space error + // zprd used rather than zprd_slab + + if (!gewaldflag) { + if (accuracy <= 0.0) error->all(FLERR, "KSpace accuracy must be > 0"); + if (q2 == 0.0) error->all(FLERR, "Must use 'kspace_modify gewald' for uncharged system"); + g_ewald = accuracy * sqrt(natoms * cutoff * xprd * yprd * zprd) / (2.0 * q2); + if (g_ewald >= 1.0) + g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff; + else + g_ewald = sqrt(-log(g_ewald)) / cutoff; + } + + // setup Ewald coefficients so can print stats + + setup(); + + // final RMS accuracy + + double lprx = rms(kxmax_orig, xprd_wire, natoms, q2); + double lpry = rms(kymax_orig, yprd_wire, natoms, q2); + double lprz = rms(kzmax_orig, zprd_slab, natoms, q2); + double lpr = sqrt(lprx * lprx + lpry * lpry + lprz * lprz) / sqrt(3.0); + double q2_over_sqrt = q2 / sqrt(natoms * cutoff * xprd_wire * yprd_wire * zprd_slab); + double spr = 2.0 * q2_over_sqrt * exp(-g_ewald * g_ewald * cutoff * cutoff); + double tpr = estimate_table_accuracy(q2_over_sqrt, spr); + double estimated_accuracy = sqrt(lpr * lpr + spr * spr + tpr * tpr); + + // stats + + if (comm->me == 0) { + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n", g_ewald); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", + estimated_accuracy / two_charge_force); + mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n", kcount, kmax, kmax3d); + mesg += fmt::format(" kxmax kymax kzmax = {} {} {}\n", kxmax, kymax, kzmax); + utils::logmesg(lmp, mesg); + } +} + +/* ---------------------------------------------------------------------- + adjust Ewald coeffs, called initially and whenever volume has changed +------------------------------------------------------------------------- */ + +void EwaldElectrode::setup() +{ + // volume-dependent factors + + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + // adjustment of z dimension for 2d slab Ewald + // 3d Ewald just uses zprd since slab_volfactor = 1.0 + + double xprd_wire = xprd * wire_volfactor; + double yprd_wire = yprd * wire_volfactor; + double zprd_slab = zprd * slab_volfactor; + volume = xprd_wire * yprd_wire * zprd_slab; + + area = xprd_wire * yprd_wire; + + unitk[0] = 2.0 * MY_PI / xprd_wire; + unitk[1] = 2.0 * MY_PI / yprd_wire; + unitk[2] = 2.0 * MY_PI / zprd_slab; + + int kmax_old = kmax; + + if (kewaldflag == 0) { + // determine kmax + // function of current box size, accuracy, G_ewald (short-range cutoff) + + bigint natoms = atom->natoms; + double err; + kxmax = 1; + kymax = 1; + kzmax = 1; + + err = rms(kxmax, xprd_wire, natoms, q2); + while (err > accuracy) { + kxmax++; + err = rms(kxmax, xprd_wire, natoms, q2); + } + + err = rms(kymax, yprd_wire, natoms, q2); + while (err > accuracy) { + kymax++; + err = rms(kymax, yprd_wire, natoms, q2); + } + + err = rms(kzmax, zprd_slab, natoms, q2); + while (err > accuracy) { + kzmax++; + err = rms(kzmax, zprd_slab, natoms, q2); + } + + kmax = MAX(kxmax, kymax); + kmax = MAX(kmax, kzmax); + kmax3d = 4 * kmax * kmax * kmax + 6 * kmax * kmax + 3 * kmax; + + double gsqxmx = unitk[0] * unitk[0] * kxmax * kxmax; + double gsqymx = unitk[1] * unitk[1] * kymax * kymax; + double gsqzmx = unitk[2] * unitk[2] * kzmax * kzmax; + gsqmx = MAX(gsqxmx, gsqymx); + gsqmx = MAX(gsqmx, gsqzmx); + + kxmax_orig = kxmax; + kymax_orig = kymax; + kzmax_orig = kzmax; + + } else { + kxmax = kx_ewald; + kymax = ky_ewald; + kzmax = kz_ewald; + + kxmax_orig = kxmax; + kymax_orig = kymax; + kzmax_orig = kzmax; + + kmax = MAX(kxmax, kymax); + kmax = MAX(kmax, kzmax); + kmax3d = 4 * kmax * kmax * kmax + 6 * kmax * kmax + 3 * kmax; + + double gsqxmx = unitk[0] * unitk[0] * kxmax * kxmax; + double gsqymx = unitk[1] * unitk[1] * kymax * kymax; + double gsqzmx = unitk[2] * unitk[2] * kzmax * kzmax; + gsqmx = MAX(gsqxmx, gsqymx); + gsqmx = MAX(gsqmx, gsqzmx); + } + + gsqmx *= 1.00001; + + // if size has grown, reallocate k-dependent and nlocal-dependent arrays + + if (kmax > kmax_old) { + deallocate(); + allocate(); + group_allocate_flag = 0; + + memory->destroy(ek); + memory->destroy3d_offset(cs, -kmax_created); + memory->destroy3d_offset(sn, -kmax_created); + nmax = atom->nmax; + memory->create(ek, nmax, 3, "ewald/electrode:ek"); + memory->create3d_offset(cs, -kmax, kmax, 3, nmax, "ewald/electrode:cs"); + memory->create3d_offset(sn, -kmax, kmax, 3, nmax, "ewald/electrode:sn"); + kmax_created = kmax; + } + boundcorr->setup(xprd_wire, yprd_wire, zprd_slab, g_ewald); + + // pre-compute Ewald coefficients + + coeffs(); +} + +/* ---------------------------------------------------------------------- + compute the Ewald long-range force, energy, virial +------------------------------------------------------------------------- */ + +void EwaldElectrode::compute(int eflag, int vflag) +{ + // set energy/virial flags + ev_init(eflag, vflag); + + qsum_qsq(0); + + // return if there are no charges + if (qsqsum == 0.0) return; + + update_eikr(true); + + MPI_Allreduce(sfacrl, sfacrl_all, kcount, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(sfacim, sfacim_all, kcount, MPI_DOUBLE, MPI_SUM, world); + + // K-space portion of electric field + // double loop over K-vectors and local atoms + // perform per-atom calculations if needed + + double **f = atom->f; + double *q = atom->q; + int nlocal = atom->nlocal; + + int kx, ky, kz; + double cypz, sypz, exprl, expim, partial, partial_peratom; + + for (int i = 0; i < nlocal; i++) { + ek[i][0] = 0.0; + ek[i][1] = 0.0; + ek[i][2] = 0.0; + } + + for (int k = 0; k < kcount; k++) { + kx = kxvecs[k]; + ky = kyvecs[k]; + kz = kzvecs[k]; + + for (int i = 0; i < nlocal; i++) { + cypz = cs[ky][1][i] * cs[kz][2][i] - sn[ky][1][i] * sn[kz][2][i]; + sypz = sn[ky][1][i] * cs[kz][2][i] + cs[ky][1][i] * sn[kz][2][i]; + exprl = cs[kx][0][i] * cypz - sn[kx][0][i] * sypz; + expim = sn[kx][0][i] * cypz + cs[kx][0][i] * sypz; + partial = expim * sfacrl_all[k] - exprl * sfacim_all[k]; + ek[i][0] += partial * eg[k][0]; + ek[i][1] += partial * eg[k][1]; + ek[i][2] += partial * eg[k][2]; + + if (evflag_atom) { + partial_peratom = exprl * sfacrl_all[k] + expim * sfacim_all[k]; + if (eflag_atom) eatom[i] += q[i] * ug[k] * partial_peratom; + if (vflag_atom) + for (int j = 0; j < 6; j++) vatom[i][j] += ug[k] * vg[k][j] * partial_peratom; + } + } + } + + // convert E-field to force + + const double qscale = qqrd2e * scale; + + for (int i = 0; i < nlocal; i++) { + if (wireflag != 2) { + f[i][0] += qscale * q[i] * ek[i][0]; + f[i][1] += qscale * q[i] * ek[i][1]; + } + if (slabflag != 2) { f[i][2] += qscale * q[i] * ek[i][2]; } + } + + // sum global energy across KSpace vevs and add in volume-dependent term + + if (eflag_global) { + for (int k = 0; k < kcount; k++) + energy += ug[k] * (sfacrl_all[k] * sfacrl_all[k] + sfacim_all[k] * sfacim_all[k]); + + energy -= g_ewald * qsqsum / MY_PIS + MY_PI2 * qsum * qsum / (g_ewald * g_ewald * volume); + energy *= qscale; + } + + // global virial + + if (vflag_global) { + double uk; + for (int k = 0; k < kcount; k++) { + uk = ug[k] * (sfacrl_all[k] * sfacrl_all[k] + sfacim_all[k] * sfacim_all[k]); + for (int j = 0; j < 6; j++) virial[j] += uk * vg[k][j]; + } + for (int j = 0; j < 6; j++) virial[j] *= qscale; + } + + // per-atom energy/virial + // energy includes self-energy correction + + if (evflag_atom) { + if (eflag_atom) { + for (int i = 0; i < nlocal; i++) { + eatom[i] -= + g_ewald * q[i] * q[i] / MY_PIS + MY_PI2 * q[i] * qsum / (g_ewald * g_ewald * volume); + eatom[i] *= qscale; + } + } + + if (vflag_atom) + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < 6; j++) vatom[i][j] *= q[i] * qscale; + } + + boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom); +} + +/* ---------------------------------------------------------------------- */ + +void EwaldElectrode::eik_dot_r() +{ + int i, k, l, m, n, ic; + double cstr1, sstr1, cstr2, sstr2, cstr3, sstr3, cstr4, sstr4; + double sqk, clpm, slpm; + + double **x = atom->x; + double *q = atom->q; + int nlocal = atom->nlocal; + + n = 0; + + // (k,0,0), (0,l,0), (0,0,m) + + for (ic = 0; ic < 3; ic++) { + sqk = unitk[ic] * unitk[ic]; + if (sqk <= gsqmx) { + cstr1 = 0.0; + sstr1 = 0.0; + for (i = 0; i < nlocal; i++) { + cs[0][ic][i] = 1.0; + sn[0][ic][i] = 0.0; + cs[1][ic][i] = cos(unitk[ic] * x[i][ic]); + sn[1][ic][i] = sin(unitk[ic] * x[i][ic]); + cs[-1][ic][i] = cs[1][ic][i]; + sn[-1][ic][i] = -sn[1][ic][i]; + cstr1 += q[i] * cs[1][ic][i]; + sstr1 += q[i] * sn[1][ic][i]; + } + if (slabflag != 3 || ic < 2) { // skip (0, 0, m) for ew2d + sfacrl[n] = cstr1; + sfacim[n++] = sstr1; + } + } + } + + for (m = 2; m <= kmax; m++) { + for (ic = 0; ic < 3; ic++) { + sqk = m * unitk[ic] * m * unitk[ic]; + if (sqk <= gsqmx) { + cstr1 = 0.0; + sstr1 = 0.0; + for (i = 0; i < nlocal; i++) { + cs[m][ic][i] = cs[m - 1][ic][i] * cs[1][ic][i] - sn[m - 1][ic][i] * sn[1][ic][i]; + sn[m][ic][i] = sn[m - 1][ic][i] * cs[1][ic][i] + cs[m - 1][ic][i] * sn[1][ic][i]; + cs[-m][ic][i] = cs[m][ic][i]; + sn[-m][ic][i] = -sn[m][ic][i]; + cstr1 += q[i] * cs[m][ic][i]; + sstr1 += q[i] * sn[m][ic][i]; + } + if (slabflag != 3 || ic < 2) { // skip (0, 0, m) for ew2d + sfacrl[n] = cstr1; + sfacim[n++] = sstr1; + } + } + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (k * unitk[0] * k * unitk[0]) + (l * unitk[1] * l * unitk[1]); + if (sqk <= gsqmx) { + cstr1 = 0.0; + sstr1 = 0.0; + cstr2 = 0.0; + sstr2 = 0.0; + for (i = 0; i < nlocal; i++) { + cstr1 += q[i] * (cs[k][0][i] * cs[l][1][i] - sn[k][0][i] * sn[l][1][i]); + sstr1 += q[i] * (sn[k][0][i] * cs[l][1][i] + cs[k][0][i] * sn[l][1][i]); + cstr2 += q[i] * (cs[k][0][i] * cs[l][1][i] + sn[k][0][i] * sn[l][1][i]); + sstr2 += q[i] * (sn[k][0][i] * cs[l][1][i] - cs[k][0][i] * sn[l][1][i]); + } + sfacrl[n] = cstr1; + sfacim[n++] = sstr1; + sfacrl[n] = cstr2; + sfacim[n++] = sstr2; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (l * unitk[1] * l * unitk[1]) + (m * unitk[2] * m * unitk[2]); + if (sqk <= gsqmx) { + cstr1 = 0.0; + sstr1 = 0.0; + cstr2 = 0.0; + sstr2 = 0.0; + for (i = 0; i < nlocal; i++) { + cstr1 += q[i] * (cs[l][1][i] * cs[m][2][i] - sn[l][1][i] * sn[m][2][i]); + sstr1 += q[i] * (sn[l][1][i] * cs[m][2][i] + cs[l][1][i] * sn[m][2][i]); + cstr2 += q[i] * (cs[l][1][i] * cs[m][2][i] + sn[l][1][i] * sn[m][2][i]); + sstr2 += q[i] * (sn[l][1][i] * cs[m][2][i] - cs[l][1][i] * sn[m][2][i]); + } + sfacrl[n] = cstr1; + sfacim[n++] = sstr1; + sfacrl[n] = cstr2; + sfacim[n++] = sstr2; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k * unitk[0] * k * unitk[0]) + (m * unitk[2] * m * unitk[2]); + if (sqk <= gsqmx) { + cstr1 = 0.0; + sstr1 = 0.0; + cstr2 = 0.0; + sstr2 = 0.0; + for (i = 0; i < nlocal; i++) { + cstr1 += q[i] * (cs[k][0][i] * cs[m][2][i] - sn[k][0][i] * sn[m][2][i]); + sstr1 += q[i] * (sn[k][0][i] * cs[m][2][i] + cs[k][0][i] * sn[m][2][i]); + cstr2 += q[i] * (cs[k][0][i] * cs[m][2][i] + sn[k][0][i] * sn[m][2][i]); + sstr2 += q[i] * (sn[k][0][i] * cs[m][2][i] - cs[k][0][i] * sn[m][2][i]); + } + sfacrl[n] = cstr1; + sfacim[n++] = sstr1; + sfacrl[n] = cstr2; + sfacim[n++] = sstr2; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (k * unitk[0] * k * unitk[0]) + (l * unitk[1] * l * unitk[1]) + + (m * unitk[2] * m * unitk[2]); + if (sqk <= gsqmx) { + cstr1 = 0.0; + sstr1 = 0.0; + cstr2 = 0.0; + sstr2 = 0.0; + cstr3 = 0.0; + sstr3 = 0.0; + cstr4 = 0.0; + sstr4 = 0.0; + for (i = 0; i < nlocal; i++) { + clpm = cs[l][1][i] * cs[m][2][i] - sn[l][1][i] * sn[m][2][i]; + slpm = sn[l][1][i] * cs[m][2][i] + cs[l][1][i] * sn[m][2][i]; + cstr1 += q[i] * (cs[k][0][i] * clpm - sn[k][0][i] * slpm); + sstr1 += q[i] * (sn[k][0][i] * clpm + cs[k][0][i] * slpm); + + clpm = cs[l][1][i] * cs[m][2][i] + sn[l][1][i] * sn[m][2][i]; + slpm = -sn[l][1][i] * cs[m][2][i] + cs[l][1][i] * sn[m][2][i]; + cstr2 += q[i] * (cs[k][0][i] * clpm - sn[k][0][i] * slpm); + sstr2 += q[i] * (sn[k][0][i] * clpm + cs[k][0][i] * slpm); + + clpm = cs[l][1][i] * cs[m][2][i] + sn[l][1][i] * sn[m][2][i]; + slpm = sn[l][1][i] * cs[m][2][i] - cs[l][1][i] * sn[m][2][i]; + cstr3 += q[i] * (cs[k][0][i] * clpm - sn[k][0][i] * slpm); + sstr3 += q[i] * (sn[k][0][i] * clpm + cs[k][0][i] * slpm); + + clpm = cs[l][1][i] * cs[m][2][i] - sn[l][1][i] * sn[m][2][i]; + slpm = -sn[l][1][i] * cs[m][2][i] - cs[l][1][i] * sn[m][2][i]; + cstr4 += q[i] * (cs[k][0][i] * clpm - sn[k][0][i] * slpm); + sstr4 += q[i] * (sn[k][0][i] * clpm + cs[k][0][i] * slpm); + } + sfacrl[n] = cstr1; + sfacim[n++] = sstr1; + sfacrl[n] = cstr2; + sfacim[n++] = sstr2; + sfacrl[n] = cstr3; + sfacim[n++] = sstr3; + sfacrl[n] = cstr4; + sfacim[n++] = sstr4; + } + } + } + } +} + +/* ---------------------------------------------------------------------- + pre-compute coefficients for each Ewald K-vector +------------------------------------------------------------------------- */ + +void EwaldElectrode::coeffs() +{ + int k, l, m; + double sqk, vterm; + + double g_ewald_sq_inv = 1.0 / (g_ewald * g_ewald); + double preu = 4.0 * MY_PI / volume; + + kcount = 0; + + // (k,0,0), (0,l,0), (0,0,m), skip (0,0) in case of EW2D (slabflag == 3) + for (m = 1; m <= kmax; m++) { + sqk = (m * unitk[0]) * (m * unitk[0]); + if (sqk <= gsqmx) { + kxvecs[kcount] = m; + kyvecs[kcount] = 0; + kzvecs[kcount] = 0; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * m * ug[kcount]; + eg[kcount][1] = 0.0; + eg[kcount][2] = 0.0; + vterm = -2.0 * (1.0 / sqk + 0.25 * g_ewald_sq_inv); + vg[kcount][0] = 1.0 + vterm * (unitk[0] * m) * (unitk[0] * m); + vg[kcount][1] = 1.0; + vg[kcount][2] = 1.0; + vg[kcount][3] = 0.0; + vg[kcount][4] = 0.0; + vg[kcount][5] = 0.0; + kcount++; + } + sqk = (m * unitk[1]) * (m * unitk[1]); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = m; + kzvecs[kcount] = 0; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 0.0; + eg[kcount][1] = 2.0 * unitk[1] * m * ug[kcount]; + eg[kcount][2] = 0.0; + vterm = -2.0 * (1.0 / sqk + 0.25 * g_ewald_sq_inv); + vg[kcount][0] = 1.0; + vg[kcount][1] = 1.0 + vterm * (unitk[1] * m) * (unitk[1] * m); + vg[kcount][2] = 1.0; + vg[kcount][3] = 0.0; + vg[kcount][4] = 0.0; + vg[kcount][5] = 0.0; + kcount++; + } + sqk = (m * unitk[2]) * (m * unitk[2]); + if (sqk <= gsqmx && slabflag != 3) { + kxvecs[kcount] = 0; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 0.0; + eg[kcount][1] = 0.0; + eg[kcount][2] = 2.0 * unitk[2] * m * ug[kcount]; + vterm = -2.0 * (1.0 / sqk + 0.25 * g_ewald_sq_inv); + vg[kcount][0] = 1.0; + vg[kcount][1] = 1.0; + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = 0.0; + vg[kcount][4] = 0.0; + vg[kcount][5] = 0.0; + kcount++; + } + } + + // 1 = (k,l,0), 2 = (k,-l,0) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + sqk = (unitk[0] * k) * (unitk[0] * k) + (unitk[1] * l) * (unitk[1] * l); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = 0; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = 2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = 0.0; + vterm = -2.0 * (1.0 / sqk + 0.25 * g_ewald_sq_inv); + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0; + vg[kcount][3] = vterm * unitk[0] * k * unitk[1] * l; + vg[kcount][4] = 0.0; + vg[kcount][5] = 0.0; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = 0; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = -2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = 0.0; + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0; + vg[kcount][3] = -vterm * unitk[0] * k * unitk[1] * l; + vg[kcount][4] = 0.0; + vg[kcount][5] = 0.0; + kcount++; + ; + } + } + } + + // 1 = (0,l,m), 2 = (0,l,-m) + + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[1] * l) * (unitk[1] * l) + (unitk[2] * m) * (unitk[2] * m); + if (sqk <= gsqmx) { + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 0.0; + eg[kcount][1] = 2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = 2.0 * unitk[2] * m * ug[kcount]; + vterm = -2.0 * (1.0 / sqk + 0.25 * g_ewald_sq_inv); + vg[kcount][0] = 1.0; + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = 0.0; + vg[kcount][4] = 0.0; + vg[kcount][5] = vterm * unitk[1] * l * unitk[2] * m; + kcount++; + + kxvecs[kcount] = 0; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 0.0; + eg[kcount][1] = 2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = -2.0 * unitk[2] * m * ug[kcount]; + vg[kcount][0] = 1.0; + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = 0.0; + vg[kcount][4] = 0.0; + vg[kcount][5] = -vterm * unitk[1] * l * unitk[2] * m; + kcount++; + } + } + } + + // 1 = (k,0,m), 2 = (k,0,-m) + + for (k = 1; k <= kxmax; k++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0] * k) * (unitk[0] * k) + (unitk[2] * m) * (unitk[2] * m); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = 0.0; + eg[kcount][2] = 2.0 * unitk[2] * m * ug[kcount]; + vterm = -2.0 * (1.0 / sqk + 0.25 * g_ewald_sq_inv); + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0; + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = 0.0; + vg[kcount][4] = vterm * unitk[0] * k * unitk[2] * m; + vg[kcount][5] = 0.0; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = 0; + kzvecs[kcount] = -m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = 0.0; + eg[kcount][2] = -2.0 * unitk[2] * m * ug[kcount]; + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0; + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = 0.0; + vg[kcount][4] = -vterm * unitk[0] * k * unitk[2] * m; + vg[kcount][5] = 0.0; + kcount++; + } + } + } + + // 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m) + + for (k = 1; k <= kxmax; k++) { + for (l = 1; l <= kymax; l++) { + for (m = 1; m <= kzmax; m++) { + sqk = (unitk[0] * k) * (unitk[0] * k) + (unitk[1] * l) * (unitk[1] * l) + + (unitk[2] * m) * (unitk[2] * m); + if (sqk <= gsqmx) { + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = 2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = 2.0 * unitk[2] * m * ug[kcount]; + vterm = -2.0 * (1.0 / sqk + 0.25 * g_ewald_sq_inv); + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = vterm * unitk[0] * k * unitk[1] * l; + vg[kcount][4] = vterm * unitk[0] * k * unitk[2] * m; + vg[kcount][5] = vterm * unitk[1] * l * unitk[2] * m; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = -2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = 2.0 * unitk[2] * m * ug[kcount]; + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = -vterm * unitk[0] * k * unitk[1] * l; + vg[kcount][4] = vterm * unitk[0] * k * unitk[2] * m; + vg[kcount][5] = -vterm * unitk[1] * l * unitk[2] * m; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = l; + kzvecs[kcount] = -m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = 2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = -2.0 * unitk[2] * m * ug[kcount]; + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = vterm * unitk[0] * k * unitk[1] * l; + vg[kcount][4] = -vterm * unitk[0] * k * unitk[2] * m; + vg[kcount][5] = -vterm * unitk[1] * l * unitk[2] * m; + kcount++; + + kxvecs[kcount] = k; + kyvecs[kcount] = -l; + kzvecs[kcount] = -m; + ug[kcount] = preu * exp(-0.25 * sqk * g_ewald_sq_inv) / sqk; + eg[kcount][0] = 2.0 * unitk[0] * k * ug[kcount]; + eg[kcount][1] = -2.0 * unitk[1] * l * ug[kcount]; + eg[kcount][2] = -2.0 * unitk[2] * m * ug[kcount]; + vg[kcount][0] = 1.0 + vterm * (unitk[0] * k) * (unitk[0] * k); + vg[kcount][1] = 1.0 + vterm * (unitk[1] * l) * (unitk[1] * l); + vg[kcount][2] = 1.0 + vterm * (unitk[2] * m) * (unitk[2] * m); + vg[kcount][3] = -vterm * unitk[0] * k * unitk[1] * l; + vg[kcount][4] = -vterm * unitk[0] * k * unitk[2] * m; + vg[kcount][5] = vterm * unitk[1] * l * unitk[2] * m; + kcount++; + } + } + } + } +} + +/* ---------------------------------------------------------------------- + group-group interactions + ------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + compute the Ewald total long-range force and energy for groups A and B + ------------------------------------------------------------------------- */ + +void EwaldElectrode::compute_group_group(int /*groupbit_A*/, int /*groupbit_B*/, int /*AA_flag*/) +{ + error->all(FLERR, "Cannot (yet) use K-space ewald/electrode with compute group/group"); +} + +/* ---------------------------------------------------------------------- + compute b-vector of constant potential approach + ------------------------------------------------------------------------- */ + +void EwaldElectrode::compute_vector(bigint *imat, double *vector) +{ + update_eikr(false); + + int const nlocal = atom->nlocal; + double *q = atom->q; + std::vector q_cos(kcount); + std::vector q_sin(kcount); + + for (int k = 0; k < kcount; k++) { + int const kx = kxvecs[k]; + int const ky = kyvecs[k]; + int const kz = kzvecs[k]; + double q_cos_k = 0; + double q_sin_k = 0; + for (int i = 0; i < nlocal; i++) { + if (imat[i] >= 0) continue; // only electrode atoms + double const cos_kxky = cs[kx][0][i] * cs[ky][1][i] - sn[kx][0][i] * sn[ky][1][i]; + double const sin_kxky = sn[kx][0][i] * cs[ky][1][i] + cs[kx][0][i] * sn[ky][1][i]; + double const cos_kr = cos_kxky * cs[kz][2][i] - sin_kxky * sn[kz][2][i]; + double const sin_kr = sin_kxky * cs[kz][2][i] + cos_kxky * sn[kz][2][i]; + + q_cos_k += q[i] * cos_kr; + q_sin_k += q[i] * sin_kr; + } + q_cos[k] = q_cos_k; + q_sin[k] = q_sin_k; + } + + MPI_Allreduce(MPI_IN_PLACE, &q_cos.front(), kcount, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, &q_sin.front(), kcount, MPI_DOUBLE, MPI_SUM, world); + + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + double bi = 0; + for (int k = 0; k < kcount; k++) { + int const kx = kxvecs[k]; + int const ky = kyvecs[k]; + int const kz = kzvecs[k]; + double const cos_kxky = cs[kx][0][i] * cs[ky][1][i] - sn[kx][0][i] * sn[ky][1][i]; + double const sin_kxky = sn[kx][0][i] * cs[ky][1][i] + cs[kx][0][i] * sn[ky][1][i]; + double const cos_kr = cos_kxky * cs[kz][2][i] - sin_kxky * sn[kz][2][i]; + double const sin_kr = sin_kxky * cs[kz][2][i] + cos_kxky * sn[kz][2][i]; + bi += 2 * ug[k] * (cos_kr * q_cos[k] + sin_kr * q_sin[k]); + } + vector[imat[i]] += bi; + } +} + +/* ---------------------------------------------------------------------- + compute b-vector EW3DC correction of constant potential approach + ------------------------------------------------------------------------- */ + +void EwaldElectrode::compute_vector_corr(bigint *imat, double *vec) +{ + update_eikr(false); + boundcorr->vector_corr(imat, vec); +} + +/* ---------------------------------------------------------------------- + compute individual interactions between all pairs of atoms in group A + and B. see lammps_gather_atoms_concat() on how all sn and cs have been + obtained. + ------------------------------------------------------------------------- */ + +void EwaldElectrode::compute_matrix(bigint *imat, double **matrix) +{ + update_eikr(false); + int nlocal = atom->nlocal; + int nprocs = comm->nprocs; + + double *csx, *csy, *csz, *snx, *sny, *snz; + double *csx_all, *csy_all, *csz_all; + double *snx_all, *sny_all, *snz_all; + bigint *jmat, *jmat_local; + // how many local group atoms owns each proc and how many in total + bigint ngroup = 0; + int ngrouplocal = std::count_if(&imat[0], &imat[nlocal], [](int i) { + return i >= 0; + }); + MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); + + // gather only subset of local sn and cs on each proc + + memory->create(csx, ngrouplocal * (kxmax + 1), "ewald/electrode:csx"); + memory->create(snx, ngrouplocal * (kxmax + 1), "ewald/electrode:snx"); + memory->create(csy, ngrouplocal * (kymax + 1), "ewald/electrode:csy"); + memory->create(sny, ngrouplocal * (kymax + 1), "ewald/electrode:sny"); + memory->create(snz, ngrouplocal * (kzmax + 1), "ewald/electrode:snz"); + memory->create(csz, ngrouplocal * (kzmax + 1), "ewald/electrode:csz"); + + memory->create(jmat_local, ngrouplocal, "ewald/electrode:jmat_local"); + + // copy subsets of local sn and cn to new local group arrays + // beeing as memory efficient as one can possibly be ... + + for (int i = 0, n = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + + for (int k = 0; k <= kxmax; k++) { + csx[k + n * (kxmax + 1)] = cs[k][0][i]; + snx[k + n * (kxmax + 1)] = sn[k][0][i]; + } + for (int k = 0; k <= kymax; k++) { + csy[k + n * (kymax + 1)] = cs[k][1][i]; + sny[k + n * (kymax + 1)] = sn[k][1][i]; + } + for (int k = 0; k <= kzmax; k++) { + csz[k + n * (kzmax + 1)] = cs[k][2][i]; + snz[k + n * (kzmax + 1)] = sn[k][2][i]; + } + jmat_local[n] = imat[i]; + n++; + } + + // TODO check if ((bigint) kxmax+1)*ngroup overflows ... + + memory->create(csx_all, ((bigint) kxmax + 1) * ngroup, "ewald/electrode:csx_all"); + memory->create(snx_all, ((bigint) kxmax + 1) * ngroup, "ewald/electrode:snx_all"); + memory->create(csy_all, ((bigint) kymax + 1) * ngroup, "ewald/electrode:csy_all"); + memory->create(sny_all, ((bigint) kymax + 1) * ngroup, "ewald/electrode:sny_all"); + memory->create(csz_all, ((bigint) kzmax + 1) * ngroup, "ewald/electrode:csz_all"); + memory->create(snz_all, ((bigint) kzmax + 1) * ngroup, "ewald/electrode:snz_all"); + + memory->create(jmat, ngroup, "ewald/electrode:jmat"); + + int *recvcounts, *displs; // TODO allgather requires int for displs but + // displs might overflow! + memory->create(recvcounts, nprocs, "ewald/electrode:recvcounts"); + memory->create(displs, nprocs, "ewald/electrode:displs"); + + // gather subsets global cs and sn + int n = (kxmax + 1) * ngrouplocal; + // TODO check if (kxmax+1)*ngrouplocal, etc. + // overflows int n! typically kxmax small + + MPI_Allgather(&n, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + displs[0] = 0; + for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1]; + MPI_Allgatherv(csx, n, MPI_DOUBLE, csx_all, recvcounts, displs, MPI_DOUBLE, world); + MPI_Allgatherv(&snx[0], n, MPI_DOUBLE, snx_all, recvcounts, displs, MPI_DOUBLE, world); + n = (kymax + 1) * ngrouplocal; + MPI_Allgather(&n, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + displs[0] = 0; + for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1]; + MPI_Allgatherv(&csy[0], n, MPI_DOUBLE, csy_all, recvcounts, displs, MPI_DOUBLE, world); + MPI_Allgatherv(&sny[0], n, MPI_DOUBLE, sny_all, recvcounts, displs, MPI_DOUBLE, world); + + n = (kzmax + 1) * ngrouplocal; + MPI_Allgather(&n, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + displs[0] = 0; + for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1]; + MPI_Allgatherv(&csz[0], n, MPI_DOUBLE, csz_all, recvcounts, displs, MPI_DOUBLE, world); + MPI_Allgatherv(&snz[0], n, MPI_DOUBLE, snz_all, recvcounts, displs, MPI_DOUBLE, world); + + // gather subsets global matrix indexing + + MPI_Allgather(&ngrouplocal, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + displs[0] = 0; + for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1]; + MPI_Allgatherv(&jmat_local[0], ngrouplocal, MPI_LMP_BIGINT, jmat, recvcounts, displs, + MPI_LMP_BIGINT, world); + + memory->destroy(displs); + memory->destroy(recvcounts); + + memory->destroy(jmat_local); + + // aij for each atom pair in groups; first loop over i,j then over k to + // reduce memory access + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + + for (bigint j = 0; j < ngroup; j++) { + // matrix is symmetric, skip upper triangular matrix + if (jmat[j] > imat[i]) continue; + + double aij = 0.0; + + for (int k = 0; k < kcount; k++) { + // local indexing cs[k_idim][idim][i] <> + // csx_all[i+k*ngrouplocal+displs[comm->me]]] + + // anyway, use local sn and cs for simplicity + + int const kx = kxvecs[k]; + int const ky = kyvecs[k]; + int const kz = kzvecs[k]; + int const sign_ky = (ky > 0) - (ky < 0); + int const sign_kz = (kz > 0) - (kz < 0); + + double cos_kxky = cs[kx][0][i] * cs[ky][1][i] - sn[kx][0][i] * sn[ky][1][i]; + double sin_kxky = sn[kx][0][i] * cs[ky][1][i] + cs[kx][0][i] * sn[ky][1][i]; + + double const cos_kxkykz_i = cos_kxky * cs[kz][2][i] - sin_kxky * sn[kz][2][i]; + double const sin_kxkykz_i = sin_kxky * cs[kz][2][i] + cos_kxky * sn[kz][2][i]; + + // global indexing csx_all[kx+j*(kxmax+1)] <> csx_all[kx][j] + + int const kxj = kx + j * (kxmax + 1); + int const kyj = abs(ky) + j * (kymax + 1); + int const kzj = abs(kz) + j * (kzmax + 1); + + cos_kxky = csx_all[kxj] * csy_all[kyj] - snx_all[kxj] * sny_all[kyj] * sign_ky; + sin_kxky = snx_all[kxj] * csy_all[kyj] + csx_all[kxj] * sny_all[kyj] * sign_ky; + + double const cos_kxkykz_j = cos_kxky * csz_all[kzj] - sin_kxky * snz_all[kzj] * sign_kz; + double const sin_kxkykz_j = sin_kxky * csz_all[kzj] + cos_kxky * snz_all[kzj] * sign_kz; + + aij += 2.0 * ug[k] * (cos_kxkykz_i * cos_kxkykz_j + sin_kxkykz_i * sin_kxkykz_j); + } + matrix[imat[i]][jmat[j]] += aij; + if (imat[i] != jmat[j]) matrix[jmat[j]][imat[i]] += aij; + } + + if ((i + 1) % 500 == 0) printf("(%d/%d) on %d\n", i + 1, nlocal, comm->me); + } + + memory->destroy(jmat); + memory->destroy(csx_all); + memory->destroy(snx_all); + memory->destroy(csy_all); + memory->destroy(sny_all); + memory->destroy(csz_all); + memory->destroy(snz_all); + memory->destroy(csx); + memory->destroy(snx); + memory->destroy(csy); + memory->destroy(sny); + memory->destroy(csz); + memory->destroy(snz); +} + +/* ---------------------------------------------------------------------- + compute individual corrections between all pairs of atoms in group A + and B. see lammps_gather_atoms_concat() on how all sn and cs have been + obtained. + ------------------------------------------------------------------------- */ + +void EwaldElectrode::compute_matrix_corr(bigint *imat, double **matrix) +{ + update_eikr(false); + boundcorr->matrix_corr(imat, matrix); +} + +/* ---------------------------------------------------------------------- */ + +void EwaldElectrode::update_eikr(bool enforce_update) +{ + if (eikr_step < update->ntimestep || enforce_update) { + // extend size of per-atom arrays if necessary + if (atom->nmax > nmax) { + memory->destroy(ek); + memory->destroy3d_offset(cs, -kmax_created); + memory->destroy3d_offset(sn, -kmax_created); + nmax = atom->nmax; + memory->create(ek, nmax, 3, "ewald/electrode:ek"); + memory->create3d_offset(cs, -kmax, kmax, 3, nmax, "ewald/electrode:cs"); + memory->create3d_offset(sn, -kmax, kmax, 3, nmax, "ewald/electrode:sn"); + kmax_created = kmax; + } + eikr_step = update->ntimestep; + eik_dot_r(); + } +} + diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h new file mode 100644 index 0000000000..e2b83cfb62 --- /dev/null +++ b/src/ELECTRODE/ewald_electrode.h @@ -0,0 +1,116 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS + +// clang-format off +KSpaceStyle(ewald/electrode, EwaldElectrode) +// clang-format on + +#else + +#ifndef LMP_EWALD_ELECTRODE_H +#define LMP_EWALD_ELECTRODE_H + +#include "electrode_kspace.h" +#include "ewald.h" +#include + +namespace LAMMPS_NS { + +class EwaldElectrode : public Ewald, public ElectrodeKSpace { + public: + EwaldElectrode(class LAMMPS *); + virtual ~EwaldElectrode(); + void init(); + void setup(); + virtual void compute(int, int); + void compute_group_group(int, int, int); + + // k-space part of coulomb matrix computation + void compute_vector(bigint *, double *); + void compute_vector_corr(bigint *, double *); + void compute_matrix(bigint *, double **); + void compute_matrix_corr(bigint *, double **); + + protected: + class BoundaryCorrection *boundcorr; + double area; + void coeffs(); + virtual void eik_dot_r(); + + private: + int eikr_step; + void update_eikr(bool); +}; + +} // namespace LAMMPS_NS + +#endif +#endif + + /* ERROR/WARNING messages: + + E: Illegal ... command + + Self-explanatory. Check the input script syntax and compare to the + documentation for the command. You can use -echo screen as a + command-line option when running LAMMPS to see the offending line. + + E: Cannot use Ewald with 2d simulation + + The kspace style ewald cannot be used in 2d simulations. You can use + 2d Ewald in a 3d simulation; see the kspace_modify command. + + E: KSpace style requires atom attribute q + + The atom style defined does not have these attributes. + + E: Cannot use non-periodic boundaries with Ewald + + For kspace style ewald, all 3 dimensions must have periodic boundaries + unless you use the kspace_modify command to define a 2d slab with a + non-periodic z dimension. + + E: Incorrect boundaries with slab Ewald + + Must have periodic x,y dimensions and non-periodic z dimension to use + 2d slab option with Ewald. + + E: Cannot (yet) use Ewald with triclinic box and slab correction + + This feature is not yet supported. + + E: KSpace style is incompatible with Pair style + + Setting a kspace style requires that a pair style with matching + long-range Coulombic or dispersion components be used. + + E: KSpace accuracy must be > 0 + + The kspace accuracy designated in the input must be greater than zero. + + E: Must use 'kspace_modify gewald' for uncharged system + + UNDOCUMENTED + + E: Cannot (yet) use K-space slab correction with compute group/group for + triclinic systems + + This option is not yet supported. + + */ diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp new file mode 100644 index 0000000000..dadaeeebfd --- /dev/null +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -0,0 +1,1142 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "fix_electrode_conp.h" + +#include +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "compute.h" +#include "domain.h" +#include "electrode_accel_interface.h" +#include "electrode_matrix.h" +#include "electrode_vector.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "input.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair.h" +#include "pointers.h" +#include "variable.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +extern "C" { +void dgetrf_(const int *M, const int *N, double *A, const int *lda, int *ipiv, int *info); +void dgetri_(const int *N, double *A, const int *lda, const int *ipiv, double *work, + const int *lwork, int *info); +} + +enum { CONST, EQUAL }; +enum { + V, // voltage + QSB, // q_sb + MC, // macro_capacitance + ME // macro_elastance +}; + +// 0 1 2 3 4 +// fix fxupdate group1 electrode/conp pot1 eta couple group2 pot2 +FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +{ + f_inv = f_mat = f_vec = nullptr; + read_inv = read_mat = false; + symm = false; + ffield = false; + thermo_time = 0.; + scalar_flag = 1; + vector_flag = 1; + top_group = 0; + intelflag = false; + + update_time = 0; + mult_time = 0; + + // read fix command + fixname = std::string(arg[0]); + groups = std::vector(1, igroup); + group_bits = std::vector(1, groupbit); + group_psi_var_names = std::vector(1); + group_psi_var_styles = std::vector(1, CONST); + group_psi = std::vector(1); + etypes_neighlists = false; + if (strstr(arg[3], "v_") == arg[3]) { + std::string vname = arg[3]; + group_psi_var_names[0] = vname.substr(2); + group_psi_var_styles[0] = EQUAL; + } else + group_psi[0] = utils::numeric(FLERR, arg[3], false, lmp); + char *eta_str = arg[4]; + eta = utils::numeric(FLERR, eta_str, false, lmp); + int iarg = 5; + while (iarg < narg) { + if ((strcmp(arg[iarg], "couple") == 0)) { + if (iarg + 3 > narg) error->all(FLERR, "Need two arguments after couple keyword"); + int id = group->find(arg[++iarg]); + if (id < 0) error->all(FLERR, "Group does not exist"); + groups.push_back(id); + group_bits.push_back(group->bitmask[id]); + ++iarg; + if (strstr(arg[iarg], "v_") == arg[iarg]) { + std::string vname = arg[iarg]; + group_psi_var_names.push_back(vname.substr(2)); + group_psi_var_styles.push_back(EQUAL); + group_psi.push_back(0.); + } else { + std::string null; + group_psi_var_names.push_back(null); + group_psi_var_styles.push_back(CONST); + group_psi.push_back(utils::numeric(FLERR, arg[iarg], false, lmp)); + } + } else if ((strncmp(arg[iarg], "symm", 4) == 0)) { + if (iarg + 2 > narg) error->all(FLERR, "Need yes/no command after symm keyword"); + char *symm_arg = arg[++iarg]; + if ((strcmp(symm_arg, "yes") == 0) || (strcmp(symm_arg, "on") == 0)) { + symm = true; + } else if ((strcmp(symm_arg, "no") == 0) || (strcmp(symm_arg, "off") == 0)) { + symm = false; + } else { + error->all(FLERR, "Invalid argument after symm keyword"); + } + } else if ((strncmp(arg[iarg], "write", 5) == 0)) { + if (iarg + 2 > narg) error->all(FLERR, "Need one argument after write command"); + if (comm->me == 0) { + if ((strcmp(arg[iarg], "write_inv") == 0)) { // capacitance matrix + f_inv = fopen(arg[++iarg], "w"); + if (f_inv == nullptr) + error->one(FLERR, + fmt::format("Cannot open capacitance matrix file {}: {}", arg[iarg], + utils::getsyserror())); + } else if ((strcmp(arg[iarg], "write_mat") == 0)) { // b vector + f_mat = fopen(arg[++iarg], "w"); + if (f_mat == nullptr) + error->one(FLERR, + fmt::format("Cannot open elastance matrix file {}: {}", arg[iarg], + utils::getsyserror())); + } else if ((strcmp(arg[iarg], "write_vec") == 0)) { // b vector + f_vec = fopen(arg[++iarg], "w"); + if (f_vec == nullptr) + error->one( + FLERR, + fmt::format("Cannot open vector file {}: {}", arg[iarg], utils::getsyserror())); + } else { + error->all(FLERR, "Illegal fix electrode/conp command with write"); + } + } else { + iarg++; + } + } else if ((strncmp(arg[iarg], "read", 4) == 0)) { + if (iarg + 2 > narg) error->all(FLERR, "Need one argument after read command"); + if ((strcmp(arg[iarg], "read_inv") == 0)) { + read_inv = true; + input_file_inv = arg[++iarg]; + } else if ((strcmp(arg[iarg], "read_mat") == 0)) { + read_mat = true; + input_file_mat = arg[++iarg]; + } else { + error->all(FLERR, "Illegal fix electrode/conp command with read"); + } + } else if ((strcmp(arg[iarg], "etypes") == 0)) { + if (iarg + 2 > narg) error->all(FLERR, "Need one argument after etypes command"); + int ilo, ihi; + utils::bounds(FLERR, arg[++iarg], 1, atom->ntypes, ilo, ihi, error); + for (int i = ilo; i <= ihi; ++i) etypes.push_back(i); + etypes_neighlists = true; + } else if ((strcmp(arg[iarg], "temp") == 0)) { + if (iarg + 3 > narg) error->all(FLERR, "Need two arguments after temp command"); + if (strcmp(this->style, "electrode/thermo") != 0) + error->all(FLERR, "temp keyword not available for this electrode fix"); + thermo_temp = force->boltz / force->qe2f * utils::numeric(FLERR, arg[++iarg], false, lmp); + thermo_time = utils::numeric(FLERR, arg[++iarg], false, lmp); + } else if ((strcmp(arg[iarg], "ffield") == 0)) { + if (iarg + 2 > narg) error->all(FLERR, "Need yes/no command after ffield keyword"); + char *ffield_arg = arg[++iarg]; + if ((strcmp(ffield_arg, "yes") == 0) || (strcmp(ffield_arg, "on") == 0)) { + ffield = true; + } else if ((strcmp(ffield_arg, "no") == 0) || (strcmp(ffield_arg, "off") == 0)) { + ffield = false; + } else { + error->all(FLERR, "Invalid argument after ffield keyword"); + } + } else if ((strcmp(arg[iarg], "etypes") == 0)) { + if (iarg + 2 > narg) error->all(FLERR, "Need one argument after etypes command"); + int ilo, ihi; + utils::bounds(FLERR, arg[++iarg], 1, atom->ntypes, ilo, ihi, error); + for (int i = ilo; i <= ihi; ++i) etypes.push_back(i); + etypes_neighlists = true; + } else { + error->all(FLERR, "Illegal fix electrode/conp command"); + } + iarg++; + } + + // union of all coupled groups + std::string union_group = "conp_group"; + std::string group_cmd = union_group + " union"; + for (int g : groups) { + group_cmd += " "; + group_cmd += group->names[g]; + } + group->assign(group_cmd); + igroup = group->find(union_group); + if (igroup < 0) error->all(FLERR, "Failed to create union of groups"); + // construct computes + ele_vector = new ElectrodeVector(lmp, igroup, eta); + if (!(read_inv || read_mat)) { array_compute = new ElectrodeMatrix(lmp, igroup, eta); } + + // error checks + assert(groups.size() == group_bits.size()); + assert(groups.size() == group_psi.size()); + assert(groups.size() == group_psi_var_styles.size()); + assert(groups.size() == group_psi_var_names.size()); + assert(igroup == ele_vector->igroup); + if (!(read_mat || read_inv)) assert(igroup == array_compute->igroup); + if (read_inv && read_mat) error->all(FLERR, "Cannot read matrix from two files"); + if (f_mat && read_inv) + error->all(FLERR, + "Cannot write elastance matrix if reading capacitance matrix " + "from file"); + num_of_groups = static_cast(groups.size()); + size_vector = num_of_groups; + + // check groups are consistent + int *mask = atom->mask; + int groups_overlap = 0; + for (int i = 0; i < atom->nlocal; i++) { + int m = mask[i]; + int matches = 0; + for (int bit : group_bits) + if (m & bit) matches++; + if (matches > 1) { + groups_overlap++; + } else { + assert(!matches == !(m & group->bitmask[igroup])); + } + } + MPI_Allreduce(MPI_IN_PLACE, &groups_overlap, 1, MPI_INT, MPI_SUM, world); + if (groups_overlap) error->all(FLERR, "Groups may not overlap"); + groupbit = group->bitmask[igroup]; + ngroup = group->count(igroup); + + accel_interface = new ElectrodeAccelInterface(lmp); +} + +/* ---------------------------------------------------------------------- */ + +// 0 1 2 3 return 4 if successful +// fix_modify fxupdate set v [group] [var] +// fix_modify fxupdate set qsb [group] [var] +// 0 1 2 3 4 return 5 if successful +// fix_modify fxupdate set mc [group1] [group2] [var] +// fix_modify fxupdate set me [group1] [group2] [var] +int FixElectrodeConp::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0], "set") == 0) { + if (strcmp(arg[1], "v") == 0 || strcmp(arg[1], "qsb") == 0) { + if (narg != 4) + error->all(FLERR, + fmt::format("Incorrect number of arguments for fix_modify set {}", arg[1])); + int outputgrp = groupnum_from_name(arg[2]); + int outputvar = input->variable->find(arg[3]); + if (outputvar < 0) + error->all(FLERR, + fmt::format("Variable {} for fix_modify electrode does not exist", arg[3])); + if (!input->variable->internalstyle(outputvar)) + error->all(FLERR, + fmt::format("Variable {} for fix_modify electrode is invalid style", arg[3])); + if (strcmp(arg[1], "v") == 0) + setvars_types.push_back(V); + else + setvars_types.push_back(QSB); + setvars_groups.push_back(outputgrp); + setvars_vars.push_back(outputvar); + return 4; + } else if (strcmp(arg[1], "mc") == 0 || strcmp(arg[1], "me") == 0) { + if (narg != 5) + error->all(FLERR, + fmt::format("Incorrect number of arguments for fix_modify set {}", arg[1])); + int outputgrpi = groupnum_from_name(arg[2]); + int outputgrpj = groupnum_from_name(arg[3]); + int outputgrpij = outputgrpi * num_of_groups + outputgrpj; + int outputvar = input->variable->find(arg[4]); + if (outputvar < 0) + error->all(FLERR, + fmt::format("Variable {} for fix_modify electrode does not exist", arg[4])); + if (!input->variable->internalstyle(outputvar)) + error->all(FLERR, + fmt::format("Variable {} for fix_modify electrode is invalid style", arg[4])); + if (strcmp(arg[1], "mc") == 0) + setvars_types.push_back(MC); + else + setvars_types.push_back(ME); + setvars_groups.push_back(outputgrpij); + setvars_vars.push_back(outputvar); + return 5; + } else + error->all(FLERR, "Invalid set option for fix_modify electrode"); + } else + error->all(FLERR, "Invalid argument for fix_modify electrode"); + return 0; +} + +/* ---------------------------------------------------------------------- */ + +int FixElectrodeConp::modify_param(const std::string ¶m_str) +{ + auto args = utils::split_words(param_str); + char **newarg = new char *[args.size()]; + int i = 0; + for (const auto &arg : args) { newarg[i++] = (char *) arg.c_str(); } + int tmp = modify_param(args.size(), newarg); + delete[] newarg; + return tmp; +} + +/* ---------------------------------------------------------------------- */ + +int FixElectrodeConp::groupnum_from_name(char *groupname) +{ + int id = group->find(groupname); + if (id < 0) error->all(FLERR, fmt::format("Group {} does not exist", groupname)); + for (int g = 0; g < num_of_groups; g++) { + if (groups[g] == id) return g; + } + error->all(FLERR, fmt::format("Group {} is not coupled by fix electrode", groupname)); + return -1; // dummy return value +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::init() +{ + pair = nullptr; // not sure if needed -- remove if unnecessary + pair = (Pair *) force->pair_match("coul", 0); + if (pair == nullptr) { // couldn't find a pair with name coul -- maybe hybrid + // return 1st hybrid substyle containing 'coul' + pair = (Pair *) force->pair_match("coul", 0, 1); + } + if (pair == nullptr) error->all(FLERR, "Fix electrode couldn't find a Coulombic pair style"); + + // check for package intel + accel_interface->intel_find_fix(); + if (etypes_neighlists) + request_etypes_neighlists(); + else { + int irequest = neighbor->request(this, instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + if (intelflag) neighbor->requests[irequest]->intel = 1; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::init_list(int /* id */, NeighList *ptr) +{ + if (etypes_neighlists) { + if (ptr->index == mat_request) + mat_neighlist = ptr; + else if (ptr->index == vec_request) + vec_neighlist = ptr; + } else + mat_neighlist = vec_neighlist = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::post_constructor() +{ + if (!ffield) return; + // ffield: test conditions and set up efield + if (num_of_groups != 2) error->all(FLERR, "Number of electrodes must be two with ffield yes"); + if (!symm) error->all(FLERR, "Keyword symm off not allowed with ffield yes"); + if (domain->zperiodic == 0 || domain->boundary[2][0] != 0 || domain->boundary[2][1] != 0) + error->all(FLERR, "Periodic z boundaries required with ffield yes"); + + top_group = get_top_group(); + // assign variable names: + std::string var_vtop = fixname + "_ffield_vtop"; + std::string var_vbot = fixname + "_ffield_vbot"; + std::string var_efield = fixname + "_ffield_zfield"; + // set variables: + input->variable->set(fmt::format("{} equal f_{}[{}]", var_vbot, fixname, 1 + 1 - top_group)); + input->variable->set(fmt::format("{} equal f_{}[{}]", var_vtop, fixname, 1 + top_group)); + input->variable->set(fmt::format("{} equal (v_{}-v_{})/lz", var_efield, var_vbot, var_vtop)); + // check for other efields and warn if found + if (modify->get_fix_by_style("efield").size() > 0) + error->warning(FLERR, "Other efield fixes found -- please make sure this is intended!"); + // call fix command: + // fix [varstem]_efield all efield 0.0 0.0 [var_vdiff]/lz + std::string efield_call = fixname + "_efield all efield 0.0 0.0 v_" + var_efield; + modify->add_fix(efield_call, 1); +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::setup_post_neighbor() +{ + // setvars asserts: + assert(setvars_groups.size() == setvars_vars.size()); + assert(setvars_groups.size() == setvars_types.size()); + // get equal-style variable ids: + group_psi_var_ids = std::vector(num_of_groups, -1); + for (int g = 0; g < num_of_groups; g++) { + if (group_psi_var_styles[g] == CONST) continue; + const char *var_name = group_psi_var_names[g].c_str(); + int var_id = input->variable->find(var_name); + if (var_id < 0) + error->all(FLERR, fmt::format("Variable '{}' for fix electrode does not exist", var_name)); + if (!input->variable->equalstyle(var_id)) + error->all(FLERR, + fmt::format("Variable '{}' for fix electrode is not equal-style", var_name)); + group_psi_var_ids[g] = var_id; + } + + int const nlocal = atom->nlocal; + int *mask = atom->mask; + // pair and list setups: + + evscale = force->qe2f / force->qqrd2e; + create_taglist(); + ele_vector->setup(tag_to_iele, pair, vec_neighlist); + if (!(read_mat || read_inv)) { + if (etypes_neighlists) neighbor->build_one(mat_neighlist, 0); + array_compute->setup(tag_to_iele, pair, mat_neighlist); + } + // setup psi with target potentials + std::vector mpos = local_to_matrix(); + mpos_to_group = std::vector(ngroup, -1); + sd_vectors = std::vector>(num_of_groups, std::vector(ngroup)); + sb_charges = std::vector(num_of_groups); + for (int i = 0; i < nlocal; i++) { + for (int g = 0; g < num_of_groups; g++) { + if (mask[i] & group_bits[g]) { mpos_to_group[mpos[i]] = g; } + } + } + MPI_Allreduce(MPI_IN_PLACE, &mpos_to_group.front(), ngroup, MPI_INT, MPI_MAX, world); + + auto const order_matrix = [](std::vector order, double **mat) { + size_t n = order.size(); + std::vector> ordered_mat(n, std::vector(n)); + for (size_t i = 0; i < n; i++) { + bigint const gi = order[i]; + for (size_t j = 0; j < n; j++) { ordered_mat[gi][order[j]] = mat[i][j]; } + } + return ordered_mat; + }; + + // capacitance matrix + memory->create(capacitance, ngroup, ngroup, "fix_electrode:capacitance"); + if (read_inv) { + read_from_file(input_file_inv, capacitance); + } else { + // temporarily hold elastance in "capacitance" + if (read_mat) + read_from_file(input_file_mat, capacitance); + else + array_compute->compute_array(capacitance); + if (f_mat && !(read_inv)) + write_to_file(f_mat, taglist_bygroup, order_matrix(group_idx, capacitance)); + invert(); // TODO uncommented lots of stuff here + } + if (symm) symmetrize(); + + // build sd vectors and macro matrices + MPI_Barrier(world); + double start = MPI_Wtime(); + if (ffield) { + compute_sd_vectors_ffield(); + } else { + compute_sd_vectors(); + } + compute_macro_matrices(); + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, + fmt::format("SD-vector and macro matrices time: {}\n", MPI_Wtime() - start)); + + // initial charges and b vector + update_charges(); + + // write to files, ordered by group + ele_vector->compute_vector(); + if (comm->me == 0) { + if (f_vec) { + double *b = ele_vector->vector; + std::vector> vec(ngroup, std::vector(1)); + for (int i = 0; i < ngroup; i++) { vec[group_idx[i]][0] = b[i]; } + write_to_file(f_vec, taglist_bygroup, vec); + } + if (f_inv) { write_to_file(f_inv, taglist_bygroup, order_matrix(group_idx, capacitance)); } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::setup_pre_reverse(int eflag, int /*vflag*/) +{ + // correct forces for initial timestep + gausscorr(eflag, true); + self_energy(eflag); + potential_energy(eflag, local_to_matrix()); +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::invert() +{ + MPI_Barrier(world); + double invert_time = MPI_Wtime(); + if (comm->me == 0) utils::logmesg(lmp, "CONP inverting matrix\n"); + int m = ngroup, n = ngroup, lda = ngroup; + std::vector ipiv(ngroup); + int const lwork = ngroup * ngroup; + std::vector work(lwork); + + int info_rf, info_ri; + dgetrf_(&m, &n, &capacitance[0][0], &lda, &ipiv.front(), &info_rf); + dgetri_(&n, &capacitance[0][0], &lda, &ipiv.front(), &work.front(), &lwork, &info_ri); + if (info_rf != 0 || info_ri != 0) error->all(FLERR, "CONP matrix inversion failed!"); + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("Invert time: {}\n", MPI_Wtime() - invert_time)); +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::symmetrize() +{ + // S matrix to enforce charge neutrality constraint + std::vector AinvE(ngroup, 0.); + double EAinvE = 0.0; + for (int i = 0; i < ngroup; i++) { + double AinvEtmp = 0.0; + for (int j = 0; j < ngroup; j++) { AinvEtmp += capacitance[i][j]; } + AinvE[i] = AinvEtmp; // use temp accumulator to enable vectorization + EAinvE += AinvE[i]; + } + for (int i = 0; i < ngroup; i++) { + double iAinvE = AinvE[i]; + for (int j = 0; j < ngroup; j++) { capacitance[i][j] -= AinvE[j] * iAinvE / EAinvE; } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::create_taglist() +{ + int *mask = atom->mask; + int const nlocal = atom->nlocal; + int const nprocs = comm->nprocs; + tagint *tag = atom->tag; + + // assign a tag to each matrix index sorted by group and by tag + taglist_bygroup = std::vector(); + for (int gbit : group_bits) { + std::vector taglist_local; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & gbit) taglist_local.push_back(tag[i]); + } + // gather from all cpus for this group + int gnum_local = taglist_local.size(); + std::vector idispls(nprocs); + std::vector gnum_list(nprocs); + MPI_Allgather(&gnum_local, 1, MPI_INT, &gnum_list.front(), 1, MPI_INT, world); + idispls[0] = 0; + for (int i = 1; i < nprocs; i++) { idispls[i] = idispls[i - 1] + gnum_list[i - 1]; } + int const gnum = accumulate(gnum_list.begin(), gnum_list.end(), 0); + std::vector taglist_all(gnum); + MPI_Allgatherv(&taglist_local.front(), gnum_local, MPI_LMP_TAGINT, &taglist_all.front(), + &gnum_list.front(), &idispls.front(), MPI_LMP_TAGINT, world); + std::sort(taglist_all.begin(), taglist_all.end()); + for (tagint t : taglist_all) taglist_bygroup.push_back(t); + } + + // taglist only sorted by tag not group, same order as in computes + taglist = taglist_bygroup; + std::sort(taglist.begin(), taglist.end()); + + // setup taglist + tag_to_iele = std::map(); + for (size_t i = 0; i < taglist.size(); i++) { + tag_to_iele.insert(std::pair(taglist[i], i)); + } + + // group_idx allows mapping a vector that is sorted by taglist to being + // ordered by taglist_bygroup + group_idx = std::vector(); + for (tagint t : taglist) { + for (size_t i = 0; i < taglist_bygroup.size(); i++) { + if (t == taglist_bygroup[i]) { + group_idx.push_back(i); + break; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +std::vector FixElectrodeConp::local_to_matrix() +{ + int const nall = atom->nlocal + atom->nghost; + int *tag = atom->tag; + int *mask = atom->mask; + std::vector mpos(nall, -1); + for (int i = 0; i < nall; i++) { + if (mask[i] & groupbit) + mpos[i] = tag_to_iele[tag[i]]; + else + mpos[i] = -1; + } + return mpos; +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::pre_force(int) +{ + update_charges(); +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::pre_reverse(int eflag, int /*vflag*/) +{ + gausscorr(eflag, true); + self_energy(eflag); + potential_energy(eflag, local_to_matrix()); +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::compute_sd_vectors() +{ + for (int g = 0; g < num_of_groups; g++) { + for (int j = 0; j < ngroup; j++) { + if (mpos_to_group[j] == g) { + for (int k = 0; k < ngroup; k++) { sd_vectors[g][k] += capacitance[k][j] * evscale; } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::compute_sd_vectors_ffield() +{ + std::vector mpos = local_to_matrix(); + double **x = atom->x; + int *mask = atom->mask; + double zprd = domain->prd[2]; + for (int i = 0; i < atom->nlocal; i++) { + if (mpos[i] != -1) { + double zprd_offset = (mask[i] & group_bits[top_group]) ? 0.0 : 1.0; + double evscale_elez = evscale * (x[i][2] / zprd + zprd_offset); + for (int g = 0; g < num_of_groups; g++) { + double gmult = (g == top_group) ? -1.0 : 1.0; + for (int k = 0; k < ngroup; k++) { + sd_vectors[g][k] += gmult * capacitance[k][mpos[i]] * evscale_elez; + } + } + } + } + for (int g = 0; g < num_of_groups; g++) { + MPI_Allreduce(MPI_IN_PLACE, &sd_vectors[g].front(), ngroup, MPI_DOUBLE, MPI_SUM, world); + } +} + +/* ---------------------------------------------------------------------- */ + +int FixElectrodeConp::get_top_group() +{ + double *zmax = new double[num_of_groups]; + double **x = atom->x; + for (int g = 0; g < num_of_groups; g++) { zmax[g] = domain->boxlo[2]; } + int *mask = atom->mask; + for (int i = 0; i < atom->nlocal; i++) { + for (int g = 0; g < num_of_groups; g++) { + if (mask[i] & group_bits[g]) { + if (x[i][2] > zmax[g]) zmax[g] = x[i][2]; + } + } + } + MPI_Allreduce(MPI_IN_PLACE, zmax, num_of_groups, MPI_DOUBLE, MPI_MAX, world); + int gmax = 0; + for (int g = 0; g < num_of_groups; g++) { gmax = (zmax[g] > zmax[gmax]) ? g : gmax; } + delete[] zmax; + return gmax; +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::update_charges() +{ + MPI_Barrier(world); + double start = MPI_Wtime(); + std::fill(sb_charges.begin(), sb_charges.end(), 0.); + int *mask = atom->mask; + std::vector mpos = local_to_matrix(); + int const nlocal = atom->nlocal; + int const nall = nlocal + atom->nghost; + ele_vector->compute_vector(); + MPI_Barrier(world); + pre_update(); + double *b = ele_vector->vector; + double *group_charges = new double[ngroup](); + memset(group_charges, 0, ngroup * sizeof(double)); + MPI_Barrier(world); + double mult_start = MPI_Wtime(); + for (int i = 0; i < nlocal; i++) { + if (!(groupbit & mask[i])) continue; + double q_tmp = 0; + int impos = mpos[i]; + for (int j = 0; j < ngroup; j++) { q_tmp -= capacitance[impos][j] * b[j]; } + group_charges[impos] = q_tmp; + sb_charges[mpos_to_group[impos]] += q_tmp; + } + MPI_Allreduce(MPI_IN_PLACE, group_charges, ngroup, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(MPI_IN_PLACE, &sb_charges.front(), num_of_groups, MPI_DOUBLE, MPI_SUM, world); + + update_setvars(QSB); + update_psi(); // use for equal-style and conq + update_setvars(V); // push psi into 'fix_modify set' vars + + for (int i = 0; i < nall; i++) { + if (!(groupbit & mask[i])) continue; + double q_tmp = 0; + for (int g = 0; g < num_of_groups; g++) { q_tmp += sd_vectors[g][mpos[i]] * group_psi[g]; } + atom->q[i] = group_charges[mpos[i]] + q_tmp; + } + + MPI_Barrier(world); + delete[] group_charges; + mult_time += MPI_Wtime() - mult_start; + update_time += MPI_Wtime() - start; + accel_interface->intel_pack_buffers(); +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::update_psi() +{ + for (int g = 0; g < num_of_groups; g++) { + if (group_psi_var_styles[g] == CONST) continue; + group_psi[g] = input->variable->compute_equal(group_psi_var_ids[g]); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::update_setvars(int vtype) +{ + int num_of_vars = static_cast(setvars_groups.size()); + for (int v = 0; v < num_of_vars; v++) { + if (vtype != setvars_types[v]) continue; + switch (vtype) { + case V: + input->variable->internal_set(setvars_vars[v], group_psi[setvars_groups[v]]); + break; + case QSB: + input->variable->internal_set(setvars_vars[v], sb_charges[setvars_groups[v]]); + break; + case MC: { + int groupi = setvars_groups[v] / num_of_groups; + int groupj = setvars_groups[v] % num_of_groups; + input->variable->internal_set(setvars_vars[v], macro_capacitance[groupi][groupj]); + } break; + case ME: { + int groupi = setvars_groups[v] / num_of_groups; + int groupj = setvars_groups[v] % num_of_groups; + input->variable->internal_set(setvars_vars[v], macro_elastance[groupi][groupj]); + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::compute_macro_matrices() +{ + macro_capacitance = + std::vector>(num_of_groups, std::vector(num_of_groups)); + for (int g = 0; g < num_of_groups; g++) { + for (int k = 0; k < ngroup; k++) { macro_capacitance[mpos_to_group[k]][g] += sd_vectors[g][k]; } + } + + if (symm) { + // scaling with C[0][0] improves numerical stability + double scalar = macro_capacitance[0][0]; + macro_capacitance.back() = std::vector(num_of_groups, scalar); + } + + macro_elastance = + std::vector>(num_of_groups, std::vector(num_of_groups)); + + // TODO: does determinant ever = 0 if !symm? what to do then? + if (num_of_groups == 1) { + macro_elastance[0][0] = 1 / macro_capacitance[0][0]; + } else if (num_of_groups == 2) { + double detinv = 1 / + (macro_capacitance[0][0] * macro_capacitance[1][1] - + macro_capacitance[0][1] * macro_capacitance[1][0]); + macro_elastance[0][0] = macro_capacitance[1][1] * detinv; + macro_elastance[1][1] = macro_capacitance[0][0] * detinv; + macro_elastance[0][1] = -macro_capacitance[0][1] * detinv; + macro_elastance[1][0] = -macro_capacitance[1][0] * detinv; + } else { + int m = num_of_groups; + int n = m, lda = m; + std::vector ipiv(m); + int const lwork = m * m; + std::vector work(lwork); + std::vector tmp(lwork); + + for (int i = 0; i < m; i++) { + for (int j = 0; j < m; j++) { + int idx = i * ngroup + j; + tmp[idx] = macro_capacitance[i][j]; + } + } + + int info_rf, info_ri; + dgetrf_(&m, &n, &tmp.front(), &lda, &ipiv.front(), &info_rf); + dgetri_(&n, &tmp.front(), &lda, &ipiv.front(), &work.front(), &lwork, &info_ri); + if (info_rf != 0 || info_ri != 0) error->all(FLERR, "CONP macro matrix inversion failed!"); + for (int i = 0; i < num_of_groups; i++) { + for (int j = 0; j < num_of_groups; j++) { + int idx = i * num_of_groups + j; + macro_elastance[i][j] = tmp[idx]; + } + } + } + + update_setvars(MC); + update_setvars(ME); +} + +/* ---------------------------------------------------------------------- */ + +double FixElectrodeConp::compute_scalar() +{ + return potential_energy(0, local_to_matrix()); +} +/* ---------------------------------------------------------------------- */ + +double FixElectrodeConp::compute_vector(int i) +{ + assert(i < num_of_groups); + return group_psi[i]; +} + +/* ---------------------------------------------------------------------- */ + +double FixElectrodeConp::potential_energy(int eflag, std::vector mpos) +{ + // corrections to energy due to potential psi + double const qqrd2e = force->qqrd2e; + int const nlocal = atom->nlocal; + int *mask = atom->mask; + double *q = atom->q; + double energy = 0; + for (int i = 0; i < nlocal; i++) { + if (groupbit & mask[i]) { + double e = -qqrd2e * q[i] * group_psi[mpos_to_group[mpos[i]]] * evscale; + energy += e; + if (eflag) { + force->pair->ev_tally(i, i, nlocal, force->newton_pair, 0., e, 0, 0, 0, + 0); // 0 evdwl, 0 fpair, 0 delxyz + } + } + } + MPI_Allreduce(MPI_IN_PLACE, &energy, 1, MPI_DOUBLE, MPI_SUM, world); + return energy; +} +/* ---------------------------------------------------------------------- */ + +double FixElectrodeConp::self_energy(int eflag) +{ + // corrections to energy due to self interaction + double const qqrd2e = force->qqrd2e; + int const nlocal = atom->nlocal; + double const pre = eta / sqrt(MY_2PI) * qqrd2e; + int *mask = atom->mask; + double *q = atom->q; + double energy = 0; + for (int i = 0; i < nlocal; i++) { + if (groupbit & mask[i]) { + double e = pre * q[i] * q[i]; + energy += e; + if (eflag) { + force->pair->ev_tally(i, i, nlocal, force->newton_pair, 0., e, 0, 0, 0, + 0); // 0 evdwl, 0 fpair, 0 delxyz + } + } + } + MPI_Allreduce(MPI_IN_PLACE, &energy, 1, MPI_DOUBLE, MPI_SUM, world); + return energy; +} + +/* ---------------------------------------------------------------------- */ + +double FixElectrodeConp::gausscorr(int eflag, bool fflag) +{ + // correction to short range interaction due to eta + + int evflag = pair->evflag; + double const qqrd2e = force->qqrd2e; + int const nlocal = atom->nlocal; + int *mask = atom->mask; + double *q = atom->q; + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int newton_pair = force->newton_pair; + int inum = vec_neighlist->inum; + int *ilist = vec_neighlist->ilist; + int *numneigh = vec_neighlist->numneigh; + int **firstneigh = vec_neighlist->firstneigh; + double energy_sr = 0.; + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + bool i_in_ele = groupbit & mask[i]; + double qtmp = q[i]; + double xtmp = x[i][0]; + double ytmp = x[i][1]; + double ztmp = x[i][2]; + int itype = type[i]; + int *jlist = firstneigh[i]; + int jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + int const j = jlist[jj] & NEIGHMASK; + bool j_in_ele = groupbit & mask[j]; + if (!(i_in_ele || j_in_ele)) continue; + double eta_ij = (i_in_ele && j_in_ele) ? eta / MY_SQRT2 : eta; + + double delx = xtmp - x[j][0]; + double dely = ytmp - x[j][1]; + double delz = ztmp - x[j][2]; + double rsq = delx * delx + dely * dely + delz * delz; + int jtype = type[j]; + + if (rsq < force->pair->cutsq[itype][jtype]) { + double r2inv = 1.0 / rsq; + + double r = sqrt(rsq); + double eta_r_ij = eta_ij * r; + double expm2 = exp(-eta_r_ij * eta_r_ij); + double erfc_etar = erfc(eta_r_ij); + double prefactor = qqrd2e * qtmp * q[j] / r; + energy_sr -= prefactor * erfc_etar; + + double forcecoul = prefactor * (erfc_etar + 2 / MY_PIS * eta_r_ij * expm2); + double fpair = -forcecoul * r2inv; + if (fflag) { + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; + } + } + + double ecoul = 0.; + if (eflag) { ecoul = -prefactor * erfc_etar; } + + if (evflag) { + force->pair->ev_tally(i, j, nlocal, newton_pair, 0., ecoul, fpair, delx, dely, delz); + } + } + } + } + + MPI_Allreduce(MPI_IN_PLACE, &energy_sr, 1, MPI_DOUBLE, MPI_SUM, world); + return energy_sr; +} + +/* ---------------------------------------------------------------------- */ + +FixElectrodeConp::~FixElectrodeConp() +{ + if (comm->me == 0) { + utils::logmesg(lmp, fmt::format("Multiplication time: {}\n", mult_time)); + utils::logmesg(lmp, fmt::format("Update time: {}\n", update_time)); + } + if (!(read_mat || read_inv)) delete array_compute; + delete ele_vector; + memory->destroy(capacitance); +} + +/* ---------------------------------------------------------------------- */ + +int FixElectrodeConp::setmask() +{ + int mask = 0; + mask |= POST_NEIGHBOR; + mask |= PRE_FORCE; + mask |= PRE_REVERSE; + //mask |= THERMO_ENERGY; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::write_to_file(FILE *file, std::vector tags, + std::vector> mat) +{ + for (tagint t : tags) fprintf(file, "%20d", t); + fprintf(file, "\n"); + for (std::vector vec : mat) { + for (double x : vec) fprintf(file, "%20.11e", x); + fprintf(file, "\n"); + } +} + +/*----------------------------------------------------------------------- */ + +void FixElectrodeConp::read_from_file(std::string input_file, double **array) +{ + if (comm->me == 0) { + bool got_tags = false; + std::vector> matrix; + std::vector tags; + std::ifstream input(input_file); + if (!input.is_open()) error->all(FLERR, fmt::format("Cannot open {} for reading", input_file)); + for (std::string line; getline(input, line);) { + if (line.compare(0, 1, "#") == 0) continue; + std::istringstream stream(line); + std::string word; + if (!got_tags) { + while (std::getline(stream, word, ' ')) { + if (word == "") continue; + tags.push_back(stoi(word)); + } + got_tags = true; + if ((bigint) tags.size() != ngroup) + error->all(FLERR, + fmt::format("Number of read tags {} not equal to group members {}", + tags.size(), ngroup)); + } else { + std::vector a_line; + while (std::getline(stream, word, ' ')) { + if (word == "") continue; + a_line.push_back(stof(word)); + } + if ((bigint) a_line.size() != ngroup) + error->all(FLERR, + fmt::format("Number of read entries {} not equal to group members {}", + a_line.size(), ngroup)); + matrix.push_back(a_line); + } + } + if ((bigint) matrix.size() != ngroup) + error->all(FLERR, + fmt::format("Number of lines {} read not equal to group members {}", matrix.size(), + ngroup)); + + std::vector idx; + for (tagint t : taglist) { + for (size_t i = 0; i < tags.size(); i++) { + if (t == tags[i]) { + idx.push_back(i); + break; + } + } + } + if ((bigint) idx.size() != ngroup) + error->all(FLERR, fmt::format("Read tags do not match taglist of electrode/conp")); + for (bigint i = 0; i < ngroup; i++) { + bigint const ii = idx[i]; + for (bigint j = 0; j < ngroup; j++) array[i][j] = matrix[ii][idx[j]]; + } + } + MPI_Bcast(&array[0][0], ngroup * ngroup, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +void FixElectrodeConp::request_etypes_neighlists() +{ + int const ntypes = atom->ntypes; + int *iskip_mat = new int[ntypes + 1]; + int *iskip_vec = new int[ntypes + 1]; + int **ijskip_mat; + memory->create(ijskip_mat, ntypes + 1, ntypes + 1, "fixelectrode:ijskip_mat"); + int **ijskip_vec; + memory->create(ijskip_vec, ntypes + 1, ntypes + 1, "fixelectrode:ijskip_vec"); + for (int itype = 1; itype <= ntypes; ++itype) { + // itype is 1-indexed -- follow LAMMPS convention + iskip_mat[itype] = 1; // alist skips all except etypes by default + iskip_vec[itype] = 0; + for (int jtype = 1; jtype <= ntypes; ++jtype) { ijskip_mat[itype][jtype] = 1; } + } + for (int etype : etypes) { + iskip_mat[etype] = 0; + ijskip_mat[etype][etype] = 0; + } + // now, iskip_mat[itype] == 0 iff etype + // set ijskip_vec[itype][jtype] == 0 if (i is etype XOR j is etype) + for (int itype = 1; itype <= ntypes; ++itype) { + for (int jtype = 1; jtype <= ntypes; ++jtype) { + bool ele_and_sol = (iskip_mat[itype] != iskip_mat[jtype]); + ijskip_vec[itype][jtype] = (ele_and_sol) ? 0 : 1; + } + } + + if (!(read_inv || read_mat)) { + mat_request = neighbor->request(this, instance_me); + NeighRequest *matRq = neighbor->requests[mat_request]; + matRq->pair = 0; + matRq->fix = 1; + matRq->half = 1; + matRq->full = 0; + matRq->occasional = 1; + matRq->skip = 1; + matRq->iskip = iskip_mat; + matRq->ijskip = ijskip_mat; + if (intelflag) matRq->intel = 1; + } else { + delete[] iskip_mat; + memory->destroy(ijskip_mat); + } + + vec_request = neighbor->request(this, instance_me); + NeighRequest *vecRq = neighbor->requests[vec_request]; + vecRq->pair = 0; + vecRq->fix = 1; + vecRq->half = 1; + vecRq->full = 0; + vecRq->skip = 1; + vecRq->iskip = iskip_vec; + vecRq->ijskip = ijskip_vec; + if (intelflag) vecRq->intel = 1; +} diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h new file mode 100644 index 0000000000..f643455ae3 --- /dev/null +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -0,0 +1,117 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +// clang-format off +FixStyle(electrode/conp, FixElectrodeConp) +// clang-format on + +#else + +#ifndef LMP_FIX_ELECTRODE_CONP_H +#define LMP_FIX_ELECTRODE_CONP_H + +#include +#include + +#include "electrode_accel_interface.h" +#include "fix.h" + +namespace LAMMPS_NS { + +class FixElectrodeConp : public Fix { + public: + FixElectrodeConp(class LAMMPS *, int, char **); + ~FixElectrodeConp(); + int setmask(); + void setup_post_neighbor(); + void setup_pre_reverse(int, int); + void pre_force(int); + void pre_reverse(int, int); + double compute_scalar(); + double compute_vector(int); + int modify_param(int, char **); + int modify_param(const std::string &); + void init(); + void init_list(int, NeighList *); + void post_constructor(); // used by ffield to set up fix efield + + protected: + virtual void update_psi(); + virtual void pre_update(){}; + virtual void compute_macro_matrices(); + std::vector group_psi; + std::vector group_bits; + int num_of_groups; + bigint ngroup; + std::vector mpos_to_group; + std::vector> sd_vectors; + std::vector sb_charges; + std::vector group_psi_var_ids, group_psi_var_styles; + std::vector group_psi_var_names; + bool symm; // symmetrize elastance for charge neutrality + std::vector> macro_elastance; // used by conq + std::vector> macro_capacitance; // used by thermo + double thermo_temp, thermo_time; // used by electrode/thermo only + bool ffield; // possibly tweak electrode/conq's version + std::string fixname; // used by electrode/ffield to set up internal efield + bool intelflag; + ElectrodeAccelInterface *accel_interface; // used by /intel + + private: + FILE *f_inv, *f_vec, *f_mat; // files for capacitance, eleastance and vector + std::string input_file_inv, input_file_mat; + class ElectrodeMatrix *array_compute; + class ElectrodeVector *ele_vector; + std::vector groups; + double **capacitance; + std::vector taglist, taglist_bygroup, group_idx; + std::map tag_to_iele; + bool read_inv, read_mat; + double eta; + double update_time, mult_time; + void create_taglist(); + void invert(); + void symmetrize(); + double gausscorr(int, bool); + void update_charges(); + double potential_energy(int, std::vector); + double self_energy(int); + std::vector local_to_matrix(); + void write_to_file(FILE *, std::vector, std::vector>); + void read_from_file(std::string input_file, double **); + void compute_sd_vectors(); + void compute_sd_vectors_ffield(); + std::vector setvars_types, setvars_groups, setvars_vars; + void update_setvars(int); + int groupnum_from_name(char *); + double evscale; + class Pair *pair; + class NeighList *mat_neighlist, *vec_neighlist; + std::vector etypes; + int mat_request, vec_request; + void request_etypes_neighlists(); + bool etypes_neighlists; + int get_top_group(); // used by ffield + int top_group; // used by ffield +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ELECTRODE/fix_electrode_conq.cpp b/src/ELECTRODE/fix_electrode_conq.cpp new file mode 100644 index 0000000000..2d8b35778e --- /dev/null +++ b/src/ELECTRODE/fix_electrode_conq.cpp @@ -0,0 +1,60 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "fix_electrode_conq.h" + +#include "error.h" +#include "fix_electrode_conp.h" +#include "input.h" +#include "variable.h" + +using namespace LAMMPS_NS; + +#define SMALL 0.00001 + +enum { CONST, EQUAL }; + +// 0 1 2 3 4 +// fix fxupdate group1 electrode/conp pot1 eta couple group2 pot2 +FixElectrodeConq::FixElectrodeConq(LAMMPS *lmp, int narg, char **arg) : + FixElectrodeConp(lmp, narg, arg) +{ + // copy const-style values across because update_psi will change group_psi + group_q = group_psi; + + if (symm) { error->all(FLERR, "Keyword symm on not allowed in electrode/conq"); } +} + +void FixElectrodeConq::update_psi() +{ + // don't need MPI_Barrier because always preceded by MPI_Allreduce + for (int g = 0; g < num_of_groups; g++) { + if (group_psi_var_styles[g] == CONST) continue; + group_q[g] = input->variable->compute_equal(group_psi_var_ids[g]); + } + + std::vector group_remainder_q(num_of_groups); + for (int g = 0; g < num_of_groups; g++) { group_remainder_q[g] = group_q[g] - sb_charges[g]; } + + for (int g = 0; g < num_of_groups; g++) { + double vtmp = 0; + for (int h = 0; h < num_of_groups; h++) { + vtmp += macro_elastance[g][h] * group_remainder_q[h]; + } + group_psi[g] = vtmp; + } +} diff --git a/src/ELECTRODE/fix_electrode_conq.h b/src/ELECTRODE/fix_electrode_conq.h new file mode 100644 index 0000000000..478f8dfb86 --- /dev/null +++ b/src/ELECTRODE/fix_electrode_conq.h @@ -0,0 +1,47 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +// clang-format off +FixStyle(electrode/conq, FixElectrodeConq) +// clang-format on + +#else + +#ifndef LMP_FIX_ELECTRODE_CONQ_H +#define LMP_FIX_ELECTRODE_CONQ_H + +#include "fix.h" +#include "fix_electrode_conp.h" + +namespace LAMMPS_NS { + +class FixElectrodeConq : public FixElectrodeConp { + public: + FixElectrodeConq(class LAMMPS *, int, char **); + ~FixElectrodeConq() {} + void update_psi(); + + private: + std::vector group_q; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp new file mode 100644 index 0000000000..fe414d5ed9 --- /dev/null +++ b/src/ELECTRODE/fix_electrode_thermo.cpp @@ -0,0 +1,110 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "fix_electrode_thermo.h" + +#include "atom.h" +#include "error.h" +#include "fix_electrode_conp.h" +#include "force.h" +#include "input.h" +#include "random_mars.h" +#include "update.h" +#include "variable.h" + +using namespace LAMMPS_NS; +using namespace std; + +#define NUM_GROUPS 2 +#define SMALL 0.00001 + +enum { CONST, EQUAL }; + +// 0 1 2 3 4 +// fix fxupdate group1 electrode/thermo pot1 eta couple group2 pot2 +FixElectrodeThermo::FixElectrodeThermo(LAMMPS *lmp, int narg, char **arg) : + FixElectrodeConp(lmp, narg, arg) +{ + if (num_of_groups != NUM_GROUPS) + error->all(FLERR, "Number of electrodes != two in electrode/thermo"); + if (group_psi_var_styles[0] != group_psi_var_styles[1]) + error->all(FLERR, "Potentials in electrode/thermo must have same style"); + if (symm) error->all(FLERR, "Keyword symm on not allowed in electrode/thermo"); + if (thermo_time < SMALL) error->all(FLERR, "Keyword temp not set or zero in electrode/thermo"); + + thermo_random = new RanMars(lmp, 7); + if (group_psi_var_styles[0] == CONST) delta_psi_0 = group_psi[1] - group_psi[0]; +} + +void FixElectrodeThermo::compute_macro_matrices() +{ + FixElectrodeConp::compute_macro_matrices(); + vac_cap = (macro_capacitance[0][0] * macro_capacitance[1][1] - + macro_capacitance[0][1] * macro_capacitance[0][1]) / + (macro_capacitance[0][0] + macro_capacitance[1][1] + 2 * macro_capacitance[0][1]); +} + +void FixElectrodeThermo::pre_update() +{ + // total electrode charges after last step, required for update psi + int const nlocal = atom->nlocal; + int *mask = atom->mask; + double *q = atom->q; + for (int g = 0; g < NUM_GROUPS; g++) { + group_q_old[g] = 0.; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & group_bits[g]) { group_q_old[g] += q[i]; } + } + } + MPI_Allreduce(MPI_IN_PLACE, &group_q_old, NUM_GROUPS, MPI_DOUBLE, MPI_SUM, world); +} + +void FixElectrodeThermo::update_psi() +{ + double const dt = update->dt; + + // group_q_eff is charge that corresponds to potential after previous step + double group_q_eff[NUM_GROUPS] = {0., 0.}; + for (int g = 0; g < NUM_GROUPS; g++) { group_q_eff[g] = group_q_old[g] - sb_charges[g]; } + double group_psi_old[NUM_GROUPS] = {0., 0.}; + for (int g = 0; g < NUM_GROUPS; g++) { + double vtmp = 0; + for (int h = 0; h < NUM_GROUPS; h++) { vtmp += macro_elastance[g][h] * group_q_eff[h]; } + group_psi_old[g] = vtmp; + } + double const delta_psi = group_psi_old[1] - group_psi_old[0]; + + // target potential difference from input parameters + if (group_psi_var_styles[0] != CONST) { + delta_psi_0 = input->variable->compute_equal(group_psi_var_ids[1]) - + input->variable->compute_equal(group_psi_var_ids[0]); + } + + double delta_charge = 0.5 * (group_q_old[1] - group_q_old[0]) - + vac_cap * (delta_psi - delta_psi_0) * (1. - exp(-dt / thermo_time)); + delta_charge += sqrt((thermo_temp * vac_cap) * (1. - exp(-2. * dt / thermo_time))) * + thermo_random->gaussian(); + + double const group_remainder_q[NUM_GROUPS] = {-delta_charge - sb_charges[0], + delta_charge - sb_charges[1]}; + + for (int g = 0; g < NUM_GROUPS; g++) { + double vtmp = 0; + for (int h = 0; h < NUM_GROUPS; h++) { vtmp += macro_elastance[g][h] * group_remainder_q[h]; } + group_psi[g] = vtmp; + } +} diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h new file mode 100644 index 0000000000..2e9c728305 --- /dev/null +++ b/src/ELECTRODE/fix_electrode_thermo.h @@ -0,0 +1,53 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +// clang-format off +FixStyle(electrode/thermo, FixElectrodeThermo) +// clang-format on + +#else + +#ifndef LMP_FIX_ELECTRODE_THERMO_H +#define LMP_FIX_ELECTRODE_THERMO_H + +#include "fix.h" +#include "fix_electrode_conp.h" + +namespace LAMMPS_NS { + +class FixElectrodeThermo : public FixElectrodeConp { + public: + FixElectrodeThermo(class LAMMPS *, int, char **); + ~FixElectrodeThermo() {} + void update_psi(); + void pre_update(); + + protected: + private: + void compute_macro_matrices(); + class RanMars *thermo_random; + double delta_psi_0; + double group_q_old[2]; + double vac_cap; +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp new file mode 100644 index 0000000000..7921382455 --- /dev/null +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -0,0 +1,1657 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "pppm_electrode.h" + +#include +#include +#include + +#include "angle.h" +#include "atom.h" +#include "bond.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fft3d_wrap.h" +#include "force.h" +#include "gridcomm.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "neighbor.h" +#include "pair.h" +#include "remap_wrap.h" +#include "slab_dipole.h" +#include "update.h" +#include "wire_dipole.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; +using namespace std; + +#define MAXORDER 7 +#define OFFSET 16384 +#define LARGE 10000.0 +#define SMALL 0.00001 +#define EPS_HOC 1.0e-7 + +enum { REVERSE_RHO }; +enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; +enum : bool { ELECTRODE = true, ELECTROLYTE = false }; + +#ifdef FFT_SINGLE +#define ZEROF 0.0f +#define ONEF 1.0f +#else +#define ZEROF 0.0 +#define ONEF 1.0 +#endif + +/* ---------------------------------------------------------------------- */ + +PPPMElectrode::PPPMElectrode(LAMMPS *lmp) : + PPPM(lmp), ElectrodeKSpace(), electrolyte_density_brick(nullptr), + electrolyte_density_fft(nullptr) +{ + group_group_enable = 0; + electrolyte_density_brick = nullptr; + electrolyte_density_fft = nullptr; + compute_vector_called = false; +} +/* ---------------------------------------------------------------------- + free all memory +------------------------------------------------------------------------- */ + +PPPMElectrode::~PPPMElectrode() +{ + if (copymode) return; + + deallocate(); + delete boundcorr; + if (peratom_allocate_flag) deallocate_peratom(); + if (group_allocate_flag) deallocate_groups(); + memory->destroy(part2grid); + memory->destroy(acons); +} + +/* ---------------------------------------------------------------------- + called once before run +------------------------------------------------------------------------- */ + +void PPPMElectrode::init() +{ + if (me == 0) utils::logmesg(lmp, "PPPM/electrode initialization ...\n"); + + // error check + + triclinic_check(); + triclinic = domain->triclinic; + if (triclinic) error->all(FLERR, "Cannot (yet) use PPPM/electrode with triclinic box "); + if (domain->dimension == 2) error->all(FLERR, "Cannot use PPPM/electrode with 2d simulation"); + + if (!atom->q_flag) error->all(FLERR, "KSpace style requires atom attribute q"); + + if (slabflag == 0 && wireflag == 0 && domain->nonperiodic > 0) + error->all(FLERR, "Cannot use non-periodic boundaries with PPPM/electrode"); + if (slabflag) { + if (domain->xperiodic != 1 || domain->yperiodic != 1 || domain->boundary[2][0] != 1 || + domain->boundary[2][1] != 1) + error->all(FLERR, "Incorrect boundaries with slab PPPM/electrode"); + } else if (wireflag) { + if (domain->zperiodic != 1 || domain->boundary[0][0] != 1 || domain->boundary[0][1] != 1 || + domain->boundary[1][0] != 1 || domain->boundary[1][1] != 1) + error->all(FLERR, "Incorrect boundaries with wire PPPM/electrode"); + } + + if (order < 2 || order > MAXORDER) + error->all(FLERR, fmt::format("PPPM/electrode order cannot be < 2 or > {}", MAXORDER)); + + // compute two charge force + + two_charge(); + + // extract short-range Coulombic cutoff from pair style + + pair_check(); + + int itmp = 0; + double *p_cutoff = (double *) force->pair->extract("cut_coul", itmp); + if (p_cutoff == nullptr) error->all(FLERR, "KSpace style is incompatible with Pair style"); + cutoff = *p_cutoff; + + // if kspace is TIP4P, extract TIP4P params from pair style + // bond/angle are not yet init(), so insure equilibrium request is valid + + qdist = 0.0; + + if (tip4pflag) { + if (me == 0) utils::logmesg(lmp, " extracting TIP4P info from pair style\n"); + + double *p_qdist = (double *) force->pair->extract("qdist", itmp); + int *p_typeO = (int *) force->pair->extract("typeO", itmp); + int *p_typeH = (int *) force->pair->extract("typeH", itmp); + int *p_typeA = (int *) force->pair->extract("typeA", itmp); + int *p_typeB = (int *) force->pair->extract("typeB", itmp); + if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB) + error->all(FLERR, "Pair style is incompatible with TIP4P KSpace style"); + qdist = *p_qdist; + typeO = *p_typeO; + typeH = *p_typeH; + int typeA = *p_typeA; + int typeB = *p_typeB; + + if (force->angle == nullptr || force->bond == nullptr || force->angle->setflag == nullptr || + force->bond->setflag == nullptr) + error->all(FLERR, "Bond and angle potentials must be defined for TIP4P"); + if (typeA < 1 || typeA > atom->nangletypes || force->angle->setflag[typeA] == 0) + error->all(FLERR, "Bad TIP4P angle type for PPPM/TIP4P"); + if (typeB < 1 || typeB > atom->nbondtypes || force->bond->setflag[typeB] == 0) + error->all(FLERR, "Bad TIP4P bond type for PPPM/TIP4P"); + double theta = force->angle->equilibrium_angle(typeA); + double blen = force->bond->equilibrium_distance(typeB); + alpha = qdist / (cos(0.5 * theta) * blen); + } + + // compute qsum & qsqsum and warn if not charge-neutral + + scale = 1.0; + qqrd2e = force->qqrd2e; + qsum_qsq(); + natoms_original = atom->natoms; + + // set accuracy (force units) from accuracy_relative or accuracy_absolute + + if (accuracy_absolute >= 0.0) + accuracy = accuracy_absolute; + else + accuracy = accuracy_relative * two_charge_force; + + // free all arrays previously allocated + + deallocate(); + delete fft1; + delete fft2; + delete remap; + delete gc; + if (peratom_allocate_flag) deallocate_peratom(); + if (group_allocate_flag) deallocate_groups(); + + // setup FFT grid resolution and g_ewald + // normally one iteration thru while loop is all that is required + // if grid stencil does not extend beyond neighbor proc + // or overlap is allowed, then done + // else reduce order and try again + + GridComm *gctmp = nullptr; + int iteration = 0; + + while (order >= minorder) { + if (iteration && me == 0) + error->warning(FLERR, + "Reducing PPPM/electrode order b/c stencil extends " + "beyond nearest neighbor processor"); + + if (stagger_flag && !differentiation_flag) compute_gf_denom(); + set_grid_global(); + set_grid_local(); + if (overlap_allowed) break; + + gctmp = + new GridComm(lmp, world, nx_pppm, ny_pppm, nz_pppm, nxlo_in, nxhi_in, nylo_in, nyhi_in, + nzlo_in, nzhi_in, nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + + int tmp1, tmp2; + gctmp->setup(tmp1, tmp2); + if (gctmp->ghost_adjacent()) break; + delete gctmp; + + order--; + iteration++; + } + + if (order < minorder) error->all(FLERR, "PPPM/electrode order < minimum allowed order"); + if (!overlap_allowed && !gctmp->ghost_adjacent()) + error->all(FLERR, + "PPPM/electrode grid stencil extends " + "beyond nearest neighbor processor"); + if (gctmp) delete gctmp; + + // adjust g_ewald + + if (!gewaldflag) adjust_gewald(); + + // calculate the final accuracy + + double estimated_accuracy = final_accuracy(); + + // print stats + + int ngrid_max, nfft_both_max; + MPI_Allreduce(&ngrid, &ngrid_max, 1, MPI_INT, MPI_MAX, world); + MPI_Allreduce(&nfft_both, &nfft_both_max, 1, MPI_INT, MPI_MAX, world); + + if (me == 0) { + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n", g_ewald); + mesg += fmt::format(" grid = {} {} {}\n", nx_pppm, ny_pppm, nz_pppm); + mesg += fmt::format(" stencil order = {}\n", order); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", + estimated_accuracy / two_charge_force); + mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; + mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", ngrid_max, nfft_both_max); + utils::logmesg(lmp, mesg); + } + + // allocate K-space dependent memory + // don't invoke allocate peratom() or group(), will be allocated when needed + + allocate(); + + // pre-compute Green's function denomiator expansion + // pre-compute 1d charge distribution coefficients + compute_gf_denom(); + if (differentiation_flag == 1) compute_sf_precoeff(); + compute_rho_coeff(); + compute_step = -1; +} + +/* ---------------------------------------------------------------------- + adjust PPPM coeffs, called initially and whenever volume has changed +------------------------------------------------------------------------- */ + +void PPPMElectrode::setup() +{ + // perform some checks to avoid illegal boundaries with read_data + + if (slabflag == 0 && wireflag == 0 && domain->nonperiodic > 0) + error->all(FLERR, "Cannot use non-periodic boundaries with PPPM/electrode"); + if (slabflag) { + if (domain->xperiodic != 1 || domain->yperiodic != 1 || domain->boundary[2][0] != 1 || + domain->boundary[2][1] != 1) + error->all(FLERR, "Incorrect boundaries with slab PPPM/electrode"); + } else if (wireflag) { + if (domain->zperiodic != 1 || domain->boundary[0][0] != 1 || domain->boundary[0][1] != 1 || + domain->boundary[1][0] != 1 || domain->boundary[1][1] != 1) + error->all(FLERR, "Incorrect boundaries with wire PPPM/electrode"); + } + + int i, j, k, n; + double *prd; + + // volume-dependent factors + // adjust z dimension for 2d slab PPPM + // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0 + + prd = domain->prd; + + double xprd = prd[0]; + double yprd = prd[1]; + double zprd = prd[2]; + double xprd_wire = xprd * wire_volfactor; + double yprd_wire = yprd * wire_volfactor; + double zprd_slab = zprd * slab_volfactor; + volume = xprd_wire * yprd_wire * zprd_slab; + + boundcorr->setup(xprd_wire, yprd_wire, zprd_slab); + + delxinv = nx_pppm / xprd_wire; + delyinv = ny_pppm / yprd_wire; + delzinv = nz_pppm / zprd_slab; + + delvolinv = delxinv * delyinv * delzinv; + + double unitkx = (MY_2PI / xprd_wire); + double unitky = (MY_2PI / yprd_wire); + double unitkz = (MY_2PI / zprd_slab); + + // fkx,fky,fkz for my FFT grid pts + + for (i = nxlo_fft; i <= nxhi_fft; i++) { + int per = i - nx_pppm * (2 * i / nx_pppm); // TODO int division intentional? + fkx[i] = unitkx * per; + } + + for (i = nylo_fft; i <= nyhi_fft; i++) { + int per = i - ny_pppm * (2 * i / ny_pppm); + fky[i] = unitky * per; + } + + for (i = nzlo_fft; i <= nzhi_fft; i++) { + int per = i - nz_pppm * (2 * i / nz_pppm); + fkz[i] = unitkz * per; + } + + // virial coefficients + + double sqk, vterm; + + n = 0; + for (k = nzlo_fft; k <= nzhi_fft; k++) { + for (j = nylo_fft; j <= nyhi_fft; j++) { + for (i = nxlo_fft; i <= nxhi_fft; i++) { + sqk = fkx[i] * fkx[i] + fky[j] * fky[j] + fkz[k] * fkz[k]; + if (sqk == 0.0) { + vg[n][0] = 0.0; + vg[n][1] = 0.0; + vg[n][2] = 0.0; + vg[n][3] = 0.0; + vg[n][4] = 0.0; + vg[n][5] = 0.0; + } else { + vterm = -2.0 * (1.0 / sqk + 0.25 / (g_ewald * g_ewald)); + vg[n][0] = 1.0 + vterm * fkx[i] * fkx[i]; + vg[n][1] = 1.0 + vterm * fky[j] * fky[j]; + vg[n][2] = 1.0 + vterm * fkz[k] * fkz[k]; + vg[n][3] = vterm * fkx[i] * fky[j]; + vg[n][4] = vterm * fkx[i] * fkz[k]; + vg[n][5] = vterm * fky[j] * fkz[k]; + } + n++; + } + } + } + + if (differentiation_flag == 1) + compute_gf_ad(); + else + compute_gf_ik(); +} + +/* ---------------------------------------------------------------------- + reset local grid arrays and communication stencils + called by fix balance b/c it changed sizes of processor sub-domains +------------------------------------------------------------------------- */ + +void PPPMElectrode::setup_grid() +{ + // free all arrays previously allocated + + deallocate(); + if (peratom_allocate_flag) deallocate_peratom(); + if (group_allocate_flag) deallocate_groups(); + + // reset portion of global grid that each proc owns + + set_grid_local(); + + // reallocate K-space dependent memory + // check if grid communication is now overlapping if not allowed + // don't invoke allocate peratom() or group(), will be allocated when needed + + allocate(); + + if (!overlap_allowed && !gc->ghost_adjacent()) + error->all(FLERR, + "PPPM/electrode grid stencil extends " + "beyond nearest neighbor processor"); + + // pre-compute Green's function denomiator expansion + // pre-compute 1d charge distribution coefficients + + compute_gf_denom(); + if (differentiation_flag == 1) compute_sf_precoeff(); + compute_rho_coeff(); + + // pre-compute volume-dependent coeffs for portion of grid I now own + + setup(); +} + +/* ---------------------------------------------------------------------- + compute the PPPM long-range force, energy, virial +------------------------------------------------------------------------- */ + +void PPPMElectrode::compute(int eflag, int vflag) +{ + int i, j; + + // set energy/virial flags + // invoke allocate_peratom() if needed for first time + + ev_init(eflag, vflag); + + if (evflag_atom && !peratom_allocate_flag) allocate_peratom(); + + // if atom count has changed, update qsum and qsqsum + + qsum_qsq(); + natoms_original = atom->natoms; + + // return if there are no charges + + // if (qsqsum == 0.0) return; TODO move back in + + start_compute(); + + if (compute_vector_called) { + // electrolyte_density_brick is filled, so we can + // grab only electrode atoms + make_rho_in_brick(imat_cached, density_brick, ELECTRODE); + gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + for (int nz = nzlo_out; nz <= nzhi_out; nz++) + for (int ny = nylo_out; ny <= nyhi_out; ny++) + for (int nx = nxlo_out; nx <= nxhi_out; nx++) { + density_brick[nz][ny][nx] += electrolyte_density_brick[nz][ny][nx]; + } + } else { + make_rho(); + + // all procs communicate density values from their ghost cells + // to fully sum contribution in their 3d bricks + // remap from 3d decomposition to FFT decomposition + + gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + } + + brick2fft(); + + // compute potential gradient on my FFT grid and + // portion of e_long on this proc's FFT grid + // return gradients (electric fields) in 3d brick decomposition + // also performs per-atom calculations via poisson_peratom() + + poisson(); + // cout << "###" << endl + //<< "POISSON ENERGY: " << energy * 0.5 * volume << endl + //<< "###" << endl; + + // all procs communicate E-field values + // to fill ghost cells surrounding their 3d bricks + + if (differentiation_flag == 1) + gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + else + gc->forward_comm(GridComm::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + + // extra per-atom energy/virial communication + + if (evflag_atom) { + if (differentiation_flag == 1 && vflag_atom) + gc->forward_comm(GridComm::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc_buf2, MPI_FFT_SCALAR); + else if (differentiation_flag == 0) + gc->forward_comm(GridComm::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc_buf2, MPI_FFT_SCALAR); + } + + // calculate the force on my particles + + fieldforce(); + + // extra per-atom energy/virial communication + + if (evflag_atom) fieldforce_peratom(); + + // sum global energy across procs and add in volume-dependent term + + const double qscale = qqrd2e * scale; + + if (eflag_global) { + double energy_all; + MPI_Allreduce(&energy, &energy_all, 1, MPI_DOUBLE, MPI_SUM, world); + energy = energy_all; + + energy *= 0.5 * volume; + energy -= g_ewald * qsqsum / MY_PIS + MY_PI2 * qsum * qsum / (g_ewald * g_ewald * volume); + energy *= qscale; + } + + // sum global virial across procs + + if (vflag_global) { + double virial_all[6]; + MPI_Allreduce(virial, virial_all, 6, MPI_DOUBLE, MPI_SUM, world); + for (i = 0; i < 6; i++) virial[i] = 0.5 * qscale * volume * virial_all[i]; + } + + // per-atom energy/virial + // energy includes self-energy correction + // ntotal accounts for TIP4P tallying eatom/vatom for ghost atoms + + if (evflag_atom) { + double *q = atom->q; + int nlocal = atom->nlocal; + int ntotal = nlocal; + if (tip4pflag) ntotal += atom->nghost; + + if (eflag_atom) { + for (i = 0; i < nlocal; i++) { + eatom[i] *= 0.5; + eatom[i] -= + g_ewald * q[i] * q[i] / MY_PIS + MY_PI2 * q[i] * qsum / (g_ewald * g_ewald * volume); + eatom[i] *= qscale; + } + for (i = nlocal; i < ntotal; i++) eatom[i] *= 0.5 * qscale; + } + + if (vflag_atom) { + for (i = 0; i < ntotal; i++) + for (j = 0; j < 6; j++) vatom[i][j] *= 0.5 * qscale; + } + } + + boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom); + compute_vector_called = false; +} + +/* ---------------------------------------------------------------------- +------------------------------------------------------------------------- */ +void PPPMElectrode::start_compute() +{ + if (compute_step < update->ntimestep) { + if (compute_step == -1) setup(); + boxlo = domain->boxlo; + // extend size of per-atom arrays if necessary + if (atom->nmax > nmax) { + memory->destroy(part2grid); + nmax = atom->nmax; + memory->create(part2grid, nmax, 3, "pppm/electrode:part2grid"); + } + // find grid points for all my particles + // map my particle charge onto my local 3d density grid + particle_map(); + compute_step = update->ntimestep; + } +} + +/* ---------------------------------------------------------------------- +------------------------------------------------------------------------- */ +void PPPMElectrode::compute_vector(bigint *imat, double *vec) +{ + start_compute(); + double const scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); + + // temporarily store and switch pointers so we can use brick2fft() for + // electrolyte density (without writing an additional function) + FFT_SCALAR ***density_brick_real = density_brick; + FFT_SCALAR *density_fft_real = density_fft; + make_rho_in_brick(imat, electrolyte_density_brick, ELECTROLYTE); + density_brick = electrolyte_density_brick; + density_fft = electrolyte_density_fft; + gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + brick2fft(); + // switch back pointers + density_brick = density_brick_real; + density_fft = density_fft_real; + + // transform electrolyte charge density (r -> k) (complex conjugate) + for (int i = 0, n = 0; i < nfft; i++) { + work1[n++] = electrolyte_density_fft[i]; + work1[n++] = ZEROF; + } + fft1->compute(work1, work1, -1); + + // k->r FFT of Green's * electrolyte density = brick_psi + for (int i = 0, n = 0; i < nfft; i++) { + work2[n] = work1[n] * greensfn[i]; + n++; + work2[n] = work1[n] * greensfn[i]; + n++; + } + fft2->compute(work2, work2, 1); + vector brick_psi(nz_pppm * ny_pppm * nx_pppm, 0.); + for (int k = nzlo_in, n = 0; k <= nzhi_in; k++) + for (int j = nylo_in; j <= nyhi_in; j++) + for (int i = nxlo_in; i <= nxhi_in; i++) { + brick_psi[ny_pppm * nx_pppm * k + nx_pppm * j + i] = work2[n]; + n += 2; + } + MPI_Allreduce(MPI_IN_PLACE, &brick_psi.front(), nz_pppm * ny_pppm * nx_pppm, MPI_DOUBLE, MPI_SUM, + world); + + // project brick_psi with weight matrix + double **x = atom->x; + for (int i = 0; i < atom->nlocal; i++) { + int ipos = imat[i]; + if (ipos < 0) continue; + double v = 0.; + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + int nix = part2grid[i][0]; + int niy = part2grid[i][1]; + int niz = part2grid[i][2]; + FFT_SCALAR dix = nix + shiftone - (x[i][0] - boxlo[0]) * delxinv; + FFT_SCALAR diy = niy + shiftone - (x[i][1] - boxlo[1]) * delyinv; + FFT_SCALAR diz = niz + shiftone - (x[i][2] - boxlo[2]) * delzinv; + compute_rho1d(dix, diy, diz); + for (int ni = nlower; ni <= nupper; ni++) { + double iz0 = rho1d[2][ni]; + int miz = ni + niz; + // int debug_miz = miz; + while (miz < 0) miz += nz_pppm; + miz = miz % nz_pppm; + for (int mi = nlower; mi <= nupper; mi++) { + double iy0 = iz0 * rho1d[1][mi]; + int miy = mi + niy; + // int debug_miy = miy; + while (miy < 0) miy += ny_pppm; + miy = miy % ny_pppm; + for (int li = nlower; li <= nupper; li++) { + int mix = li + nix; + // int debug_mix = mix; + while (mix < 0) mix += nx_pppm; + mix = mix % nx_pppm; + double ix0 = iy0 * rho1d[0][li]; + v += ix0 * brick_psi[ny_pppm * nx_pppm * miz + nx_pppm * miy + mix]; + } + } + } + vec[ipos] += v * scaleinv; + } + compute_vector_called = true; +} +/* ---------------------------------------------------------------------- +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::compute_matrix(bigint *imat, double **matrix) +{ + // TODO replace compute with required setup + compute(1, 0); + + // fft green's function k -> r + vector greens_real(nz_pppm * ny_pppm * nx_pppm, 0.); + for (int i = 0, n = 0; i < nfft; i++) { + work2[n++] = greensfn[i]; + work2[n++] = ZEROF; + } + fft2->compute(work2, work2, -1); + for (int k = nzlo_in, n = 0; k <= nzhi_in; k++) + for (int j = nylo_in; j <= nyhi_in; j++) + for (int i = nxlo_in; i <= nxhi_in; i++) { + greens_real[ny_pppm * nx_pppm * k + nx_pppm * j + i] = work2[n]; + n += 2; + } + MPI_Allreduce(MPI_IN_PLACE, &greens_real.front(), nz_pppm * ny_pppm * nx_pppm, MPI_DOUBLE, + MPI_SUM, world); + int const nlocal = atom->nlocal; + int nmat = std::count_if(&imat[0], &imat[nlocal], [](int x) { + return x >= 0; + }); + MPI_Allreduce(MPI_IN_PLACE, &nmat, 1, MPI_INT, MPI_SUM, world); + double **x_ele; + memory->create(x_ele, nmat, 3, "pppm/electrode:x_ele"); + memset(&(x_ele[0][0]), 0, nmat * 3 * sizeof(double)); + double **x = atom->x; + for (int i = 0; i < nlocal; i++) { + int ipos = imat[i]; + if (ipos < 0) continue; + for (int dim = 0; dim < 3; dim++) x_ele[ipos][dim] = x[i][dim]; + } + MPI_Allreduce(MPI_IN_PLACE, &(x_ele[0][0]), nmat * 3, MPI_DOUBLE, MPI_SUM, world); + + if (conp_one_step) + one_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + else + two_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + memory->destroy(x_ele); +} + +/* ----------------------------------------------------------------------*/ + +void PPPMElectrode::one_step_multiplication(bigint *imat, vector greens_real, + double **x_ele, double **matrix, int const nmat) +{ + // map green's function in real space from mesh to particle positions + // with matrix multiplication 'W^T G W' in one steps. Uses less memory than + // two_step_multiplication + // + int const nlocal = atom->nlocal; + double **x = atom->x; + MPI_Barrier(world); + double step1_time = MPI_Wtime(); + + // precalculate rho_1d for local electrode + vector>> rho1d_j(nlocal, + vector>(3, vector(order, 0))); + for (int j = 0; j < nlocal; j++) { + int jpos = imat[j]; + if (jpos < 0) continue; + int njx = part2grid[j][0]; + int njy = part2grid[j][1]; + int njz = part2grid[j][2]; + FFT_SCALAR const djx = njx + shiftone - (x[j][0] - boxlo[0]) * delxinv; + FFT_SCALAR const djy = njy + shiftone - (x[j][1] - boxlo[1]) * delyinv; + FFT_SCALAR const djz = njz + shiftone - (x[j][2] - boxlo[2]) * delzinv; + compute_rho1d(djx, djy, djz); + for (int dim = 0; dim < 3; dim++) { + for (int oi = 0; oi < order; oi++) { rho1d_j[j][dim][oi] = rho1d[dim][oi + nlower]; } + } + } + + // nested loops over weights of electrode atoms i and j + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + for (int ipos = 0; ipos < nmat; ipos++) { + double *_noalias xi_ele = x_ele[ipos]; + // new calculation for nx, ny, nz because part2grid available for nlocal, + // only + int nix = static_cast((xi_ele[0] - boxlo[0]) * delxinv + shift) - OFFSET; + int niy = static_cast((xi_ele[1] - boxlo[1]) * delyinv + shift) - OFFSET; + int niz = static_cast((xi_ele[2] - boxlo[2]) * delzinv + shift) - OFFSET; + FFT_SCALAR const dix = nix + shiftone - (xi_ele[0] - boxlo[0]) * delxinv; + FFT_SCALAR const diy = niy + shiftone - (xi_ele[1] - boxlo[1]) * delyinv; + FFT_SCALAR const diz = niz + shiftone - (xi_ele[2] - boxlo[2]) * delzinv; + compute_rho1d(dix, diy, diz); + for (int j = 0; j < nlocal; j++) { + int jpos = imat[j]; + if (jpos < 0) continue; + double aij = 0.; + int njx = part2grid[j][0]; + int njy = part2grid[j][1]; + int njz = part2grid[j][2]; + for (int ni = nlower; ni <= nupper; ni++) { + double iz0 = rho1d[2][ni]; + int miz = ni + niz; + for (int mi = nlower; mi <= nupper; mi++) { + double iy0 = iz0 * rho1d[1][mi]; + int miy = mi + niy; + for (int li = nlower; li <= nupper; li++) { + int mix = li + nix; + double const ix0 = iy0 * rho1d[0][li]; + for (int nj = nlower; nj <= nupper; nj++) { + double jz0 = rho1d_j[j][2][nj - nlower]; + int mjz = nj + njz; + int mz = abs(mjz - miz) % nz_pppm; + for (int mj = nlower; mj <= nupper; mj++) { + double jy0 = jz0 * rho1d_j[j][1][mj - nlower]; + int mjy = mj + njy; + int my = abs(mjy - miy) % ny_pppm; + for (int lj = nlower; lj <= nupper; lj++) { + int mjx = lj + njx; + int mx = abs(mjx - mix) % nx_pppm; + double const jx0 = jy0 * rho1d_j[j][0][lj - nlower]; + aij += ix0 * jx0 * greens_real[mz * nx_pppm * ny_pppm + my * nx_pppm + mx]; + } + } + } + } + } + } + matrix[ipos][jpos] += aij / volume; + } + } + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("Single step time: {}\n", MPI_Wtime() - step1_time)); +} + +/* ----------------------------------------------------------------------*/ + +void PPPMElectrode::two_step_multiplication(bigint *imat, vector greens_real, + double **x_ele, double **matrix, int const nmat) +{ + // map green's function in real space from mesh to particle positions + // with matrix multiplication 'W^T G W' in two steps. gw is result of + // first multiplication. + int const nlocal = atom->nlocal; + MPI_Barrier(world); + double step1_time = MPI_Wtime(); + int nx_ele = nxhi_out - nxlo_out + 1; // nx_pppm + order + 1; + int ny_ele = nyhi_out - nylo_out + 1; // ny_pppm + order + 1; + int nz_ele = nzhi_out - nzlo_out + 1; // nz_pppm + order + 1; + int nxyz = nx_ele * ny_ele * nz_ele; + vector> gw(nmat, vector(nxyz, 0.)); + + // loops over weights of electrode atoms and weights of complete grid + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + for (int ipos = 0; ipos < nmat; ipos++) { + double *_noalias xi_ele = x_ele[ipos]; + // new calculation for nx, ny, nz because part2grid available for + // nlocal, only + int nix = static_cast((xi_ele[0] - boxlo[0]) * delxinv + shift) - OFFSET; + int niy = static_cast((xi_ele[1] - boxlo[1]) * delyinv + shift) - OFFSET; + int niz = static_cast((xi_ele[2] - boxlo[2]) * delzinv + shift) - OFFSET; + FFT_SCALAR dx = nix + shiftone - (xi_ele[0] - boxlo[0]) * delxinv; + FFT_SCALAR dy = niy + shiftone - (xi_ele[1] - boxlo[1]) * delyinv; + FFT_SCALAR dz = niz + shiftone - (xi_ele[2] - boxlo[2]) * delzinv; + compute_rho1d(dx, dy, dz); + for (int ni = nlower; ni <= nupper; ni++) { + double iz0 = rho1d[2][ni]; + int miz = ni + niz; + for (int mi = nlower; mi <= nupper; mi++) { + double iy0 = iz0 * rho1d[1][mi]; + int miy = mi + niy; + for (int li = nlower; li <= nupper; li++) { + int mix = li + nix; + double ix0 = iy0 * rho1d[0][li]; + for (int mjz = nzlo_out; mjz <= nzhi_out; mjz++) { + int mz = abs(mjz - miz) % nz_pppm; + for (int mjy = nylo_out; mjy <= nyhi_out; mjy++) { + int my = abs(mjy - miy) % ny_pppm; + for (int mjx = nxlo_out; mjx <= nxhi_out; mjx++) { + int mx = abs(mjx - mix) % nx_pppm; + gw[ipos][nx_ele * ny_ele * (mjz - nzlo_out) + nx_ele * (mjy - nylo_out) + + (mjx - nxlo_out)] += + ix0 * greens_real[mz * nx_pppm * ny_pppm + my * nx_pppm + mx]; + } + } + } + } + } + } + } + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("step 1 time: {}\n", MPI_Wtime() - step1_time)); + + // nested loop over electrode atoms i and j and stencil of i + double step2_time = MPI_Wtime(); + double **x = atom->x; + for (int i = 0; i < nlocal; i++) { + int ipos = imat[i]; + if (ipos < 0) continue; + int nix = part2grid[i][0]; + int niy = part2grid[i][1]; + int niz = part2grid[i][2]; + FFT_SCALAR dix = nix + shiftone - (x[i][0] - boxlo[0]) * delxinv; + FFT_SCALAR diy = niy + shiftone - (x[i][1] - boxlo[1]) * delyinv; + FFT_SCALAR diz = niz + shiftone - (x[i][2] - boxlo[2]) * delzinv; + compute_rho1d(dix, diy, diz); + for (int jpos = 0; jpos < nmat; jpos++) { + double aij = 0.; + for (int ni = nlower; ni <= nupper; ni++) { + double iz0 = rho1d[2][ni]; + int miz = ni + niz; + for (int mi = nlower; mi <= nupper; mi++) { + double iy0 = iz0 * rho1d[1][mi]; + int miy = mi + niy; + for (int li = nlower; li <= nupper; li++) { + int mix = li + nix; + double ix0 = iy0 * rho1d[0][li]; + int miz0 = miz - nzlo_out; + int miy0 = miy - nylo_out; + int mix0 = mix - nxlo_out; + aij += ix0 * gw[jpos][nx_ele * ny_ele * miz0 + nx_ele * miy0 + mix0]; + } + } + } + matrix[ipos][jpos] += aij / volume; + } + } + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("step 2 time: {}\n", MPI_Wtime() - step2_time)); +} + +/* ---------------------------------------------------------------------- + allocate memory that depends on # of K-vectors and order +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::allocate() +{ + if (slabflag == 1) { + // EW3Dc dipole correction + boundcorr = new SlabDipole(lmp); + } else if (wireflag == 1) { + // EW3Dc wire correction + boundcorr = new WireDipole(lmp); + } else { + // dummy BoundaryCorrection for ffield + boundcorr = new BoundaryCorrection(lmp); + } + + memory->create3d_offset(electrolyte_density_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, + nxlo_out, nxhi_out, "pppm/electrode:electrolyte_density_brick"); + memory->create(electrolyte_density_fft, nfft_both, "pppm/electrode:electrolyte_density_fft"); + PPPM::allocate(); +} + +/* ---------------------------------------------------------------------- + deallocate memory that depends on # of K-vectors and order +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::deallocate() +{ + memory->destroy3d_offset(electrolyte_density_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy(electrolyte_density_fft); + + memory->destroy3d_offset(density_brick, nzlo_out, nylo_out, nxlo_out); + if (differentiation_flag == 1) { + memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy(sf_precoeff1); + memory->destroy(sf_precoeff2); + memory->destroy(sf_precoeff3); + memory->destroy(sf_precoeff4); + memory->destroy(sf_precoeff5); + memory->destroy(sf_precoeff6); + } else { + memory->destroy3d_offset(vdx_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(vdy_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(vdz_brick, nzlo_out, nylo_out, nxlo_out); + } + + memory->destroy(density_fft); + memory->destroy(greensfn); + memory->destroy(work1); + memory->destroy(work2); + memory->destroy(vg); + + memory->destroy1d_offset(fkx, nxlo_fft); + memory->destroy1d_offset(fky, nylo_fft); + memory->destroy1d_offset(fkz, nzlo_fft); + + memory->destroy(gf_b); + if (stagger_flag) gf_b = nullptr; + memory->destroy2d_offset(rho1d, -order_allocated / 2); + memory->destroy2d_offset(drho1d, -order_allocated / 2); + memory->destroy2d_offset(rho_coeff, (1 - order_allocated) / 2); + memory->destroy2d_offset(drho_coeff, (1 - order_allocated) / 2); + + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); +} + +/* ---------------------------------------------------------------------- + set global size of PPPM grid = nx,ny,nz_pppm + used for charge accumulation, FFTs, and electric field interpolation +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::set_grid_global() +{ + // use xprd,yprd,zprd (even if triclinic, and then scale later) + // adjust z dimension for 2d slab PPPM + // 3d PPPM just uses zprd since slab_volfactor = 1.0 + + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + double xprd_wire = xprd * wire_volfactor; + double yprd_wire = yprd * wire_volfactor; + double zprd_slab = zprd * slab_volfactor; + + // make initial g_ewald estimate + // based on desired accuracy and real space cutoff + // fluid-occupied volume used to estimate real-space error + // zprd used rather than zprd_slab + + double h; + bigint natoms = atom->natoms; + + if (!gewaldflag) { + if (accuracy <= 0.0) error->all(FLERR, "KSpace accuracy must be > 0"); + if (q2 == 0.0) error->all(FLERR, "Must use kspace_modify gewald for uncharged system"); + g_ewald = accuracy * sqrt(natoms * cutoff * xprd * yprd * zprd) / (2.0 * q2); + if (g_ewald >= 1.0) + g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff; + else + g_ewald = sqrt(-log(g_ewald)) / cutoff; + } + + // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy + // nz_pppm uses extended zprd_slab instead of zprd + // reduce it until accuracy target is met + + if (!gridflag) { + if (differentiation_flag == 1 || stagger_flag) { + h = h_x = h_y = h_z = 4.0 / g_ewald; + int count = 0; + while (1) { + // set grid dimensions + + nx_pppm = static_cast(xprd_wire / h_x); + ny_pppm = static_cast(yprd_wire / h_y); + nz_pppm = static_cast(zprd_slab / h_z); + + if (nx_pppm <= 1) nx_pppm = 2; + if (ny_pppm <= 1) ny_pppm = 2; + if (nz_pppm <= 1) nz_pppm = 2; + + // estimate KSpace force error + + double df_kspace = compute_df_kspace(); + + // break loop if the accuracy has been reached or + // too many loops have been performed + + count++; + if (df_kspace <= accuracy) break; + + if (count > 500) error->all(FLERR, "Could not compute grid size"); + h *= 0.95; + h_x = h_y = h_z = h; + } + + } else { + double err; + h_x = h_y = h_z = 1.0 / g_ewald; + + nx_pppm = static_cast(xprd_wire / h_x) + 1; + ny_pppm = static_cast(yprd_wire / h_y) + 1; + nz_pppm = static_cast(zprd_slab / h_z) + 1; + + err = estimate_ik_error(h_x, xprd_wire, natoms); + while (err > accuracy) { + err = estimate_ik_error(h_x, xprd_wire, natoms); + nx_pppm++; + h_x = xprd_wire / nx_pppm; + } + + err = estimate_ik_error(h_y, yprd_wire, natoms); + while (err > accuracy) { + err = estimate_ik_error(h_y, yprd_wire, natoms); + ny_pppm++; + h_y = yprd_wire / ny_pppm; + } + + err = estimate_ik_error(h_z, zprd_slab, natoms); + while (err > accuracy) { + err = estimate_ik_error(h_z, zprd_slab, natoms); + nz_pppm++; + h_z = zprd_slab / nz_pppm; + } + } + } + + // boost grid size until it is factorable + + while (!factorable(nx_pppm)) nx_pppm++; + while (!factorable(ny_pppm)) ny_pppm++; + while (!factorable(nz_pppm)) nz_pppm++; + + h_x = xprd_wire / nx_pppm; + h_y = yprd_wire / ny_pppm; + h_z = zprd_slab / nz_pppm; + + if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET) + error->all(FLERR, "PPPM/electrode grid is too large"); +} + +/* ---------------------------------------------------------------------- + compute estimated kspace force error +------------------------------------------------------------------------- +*/ + +double PPPMElectrode::compute_df_kspace() +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + double xprd_wire = xprd * wire_volfactor; + double yprd_wire = yprd * wire_volfactor; + double zprd_slab = zprd * slab_volfactor; + bigint natoms = atom->natoms; + double df_kspace = 0.0; + if (differentiation_flag == 1 || stagger_flag) { + double qopt = compute_qopt(); + df_kspace = sqrt(qopt / natoms) * q2 / (xprd_wire * yprd_wire * zprd_slab); + } else { + double lprx = estimate_ik_error(h_x, xprd_wire, natoms); + double lpry = estimate_ik_error(h_y, yprd_wire, natoms); + double lprz = estimate_ik_error(h_z, zprd_slab, natoms); + df_kspace = sqrt(lprx * lprx + lpry * lpry + lprz * lprz) / sqrt(3.0); + } + return df_kspace; +} + +/* ---------------------------------------------------------------------- + compute qopt +------------------------------------------------------------------------- +*/ + +double PPPMElectrode::compute_qopt() +{ + int k, l, m, nx, ny, nz; + double argx, argy, argz, wx, wy, wz, sx, sy, sz, qx, qy, qz; + double u1, u2, sqk; + double sum1, sum2, sum3, sum4, dot2; + + double *prd = domain->prd; + + const double xprd = prd[0]; + const double yprd = prd[1]; + const double zprd = prd[2]; + const double xprd_wire = xprd * wire_volfactor; + const double yprd_wire = yprd * wire_volfactor; + const double zprd_slab = zprd * slab_volfactor; + volume = xprd_wire * yprd_wire * zprd_slab; + + const double unitkx = (MY_2PI / xprd_wire); + const double unitky = (MY_2PI / yprd_wire); + const double unitkz = (MY_2PI / zprd_slab); + + const int twoorder = 2 * order; + + // loop over entire FFT grid + // each proc calculates contributions from every Pth grid point + + bigint ngridtotal = (bigint) nx_pppm * ny_pppm * nz_pppm; + int nxy_pppm = nx_pppm * ny_pppm; + + double qopt = 0.0; + + for (bigint i = me; i < ngridtotal; i += nprocs) { + k = i % nx_pppm; + l = (i / nx_pppm) % ny_pppm; + m = i / nxy_pppm; + + const int kper = k - nx_pppm * (2 * k / nx_pppm); + const int lper = l - ny_pppm * (2 * l / ny_pppm); + const int mper = m - nz_pppm * (2 * m / nz_pppm); + + sqk = square(unitkx * kper) + square(unitky * lper) + square(unitkz * mper); + if (sqk == 0.0) continue; + + sum1 = sum2 = sum3 = sum4 = 0.0; + + for (nx = -2; nx <= 2; nx++) { + qx = unitkx * (kper + nx_pppm * nx); + sx = exp(-0.25 * square(qx / g_ewald)); + argx = 0.5 * qx * xprd_wire / nx_pppm; + wx = powsinxx(argx, twoorder); + qx *= qx; + + for (ny = -2; ny <= 2; ny++) { + qy = unitky * (lper + ny_pppm * ny); + sy = exp(-0.25 * square(qy / g_ewald)); + argy = 0.5 * qy * yprd_wire / ny_pppm; + wy = powsinxx(argy, twoorder); + qy *= qy; + + for (nz = -2; nz <= 2; nz++) { + qz = unitkz * (mper + nz_pppm * nz); + sz = exp(-0.25 * square(qz / g_ewald)); + argz = 0.5 * qz * zprd_slab / nz_pppm; + wz = powsinxx(argz, twoorder); + qz *= qz; + + dot2 = qx + qy + qz; + u1 = sx * sy * sz; + u2 = wx * wy * wz; + + sum1 += u1 * u1 / dot2 * MY_4PI * MY_4PI; + sum2 += u1 * u2 * MY_4PI; + sum3 += u2; + sum4 += dot2 * u2; + } + } + } + + sum2 *= sum2; + qopt += sum1 - sum2 / (sum3 * sum4); + } + + // sum qopt over all procs + + double qopt_all; + MPI_Allreduce(&qopt, &qopt_all, 1, MPI_DOUBLE, MPI_SUM, world); + return qopt_all; +} + +/* ---------------------------------------------------------------------- + set local subset of PPPM/FFT grid that I own + n xyz lo/hi in = 3d brick that I own (inclusive) + n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive) + n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in +yz) +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::set_grid_local() +{ + // global indices of PPPM grid range from 0 to N-1 + // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of + // global PPPM grid that I own without ghost cells + // for slab PPPM, assign z grid as if it were not extended + // both non-tiled and tiled proc layouts use 0-1 fractional sumdomain + // info + + if (comm->layout != Comm::LAYOUT_TILED) { + nxlo_in = static_cast(comm->xsplit[comm->myloc[0]] * nx_pppm / wire_volfactor); + nxhi_in = static_cast(comm->xsplit[comm->myloc[0] + 1] * nx_pppm / wire_volfactor) - 1; + + nylo_in = static_cast(comm->ysplit[comm->myloc[1]] * ny_pppm / wire_volfactor); + nyhi_in = static_cast(comm->ysplit[comm->myloc[1] + 1] * ny_pppm / wire_volfactor) - 1; + + nzlo_in = static_cast(comm->zsplit[comm->myloc[2]] * nz_pppm / slab_volfactor); + nzhi_in = static_cast(comm->zsplit[comm->myloc[2] + 1] * nz_pppm / slab_volfactor) - 1; + + } else { + nxlo_in = static_cast(comm->mysplit[0][0] * nx_pppm / wire_volfactor); + nxhi_in = static_cast(comm->mysplit[0][1] * nx_pppm / wire_volfactor) - 1; + + nylo_in = static_cast(comm->mysplit[1][0] * ny_pppm / wire_volfactor); + nyhi_in = static_cast(comm->mysplit[1][1] * ny_pppm / wire_volfactor) - 1; + + nzlo_in = static_cast(comm->mysplit[2][0] * nz_pppm / slab_volfactor); + nzhi_in = static_cast(comm->mysplit[2][1] * nz_pppm / slab_volfactor) - 1; + } + + // nlower,nupper = stencil size for mapping particles to PPPM grid + + nlower = -(order - 1) / 2; + nupper = order / 2; + + // shift values for particle <-> grid mapping + // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1 + + if (order % 2) + shift = OFFSET + 0.5; + else + shift = OFFSET; + if (order % 2) + shiftone = 0.0; + else + shiftone = 0.5; + + // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of + // global PPPM grid that my particles can contribute charge to + // effectively nlo_in,nhi_in + ghost cells + // nlo,nhi = global coords of grid pt to "lower left" of + // smallest/largest + // position a particle in my box can be at + // dist[3] = particle position bound = subbox + skin/2.0 + qdist + // qdist = offset due to TIP4P fictitious charge + // convert to triclinic if necessary + // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping + // for slab PPPM, assign z grid as if it were not extended + + double *prd, *sublo, *subhi; + + prd = domain->prd; + boxlo = domain->boxlo; + sublo = domain->sublo; + subhi = domain->subhi; + + double xprd = prd[0]; + double yprd = prd[1]; + double zprd = prd[2]; + double xprd_wire = xprd * wire_volfactor; + double yprd_wire = yprd * wire_volfactor; + double zprd_slab = zprd * slab_volfactor; + + double dist[3] = {0.0, 0.0, 0.0}; + double cuthalf = 0.5 * neighbor->skin + qdist; + dist[0] = dist[1] = dist[2] = cuthalf; + + int nlo, nhi; + nlo = nhi = 0; + + nlo = static_cast((sublo[0] - dist[0] - boxlo[0]) * nx_pppm / xprd_wire + shift) - OFFSET; + nhi = static_cast((subhi[0] + dist[0] - boxlo[0]) * nx_pppm / xprd_wire + shift) - OFFSET; + nxlo_out = nlo + nlower; + nxhi_out = nhi + nupper; + + nlo = static_cast((sublo[1] - dist[1] - boxlo[1]) * ny_pppm / yprd_wire + shift) - OFFSET; + nhi = static_cast((subhi[1] + dist[1] - boxlo[1]) * ny_pppm / yprd_wire + shift) - OFFSET; + nylo_out = nlo + nlower; + nyhi_out = nhi + nupper; + + nlo = static_cast((sublo[2] - dist[2] - boxlo[2]) * nz_pppm / zprd_slab + shift) - OFFSET; + nhi = static_cast((subhi[2] + dist[2] - boxlo[2]) * nz_pppm / zprd_slab + shift) - OFFSET; + nzlo_out = nlo + nlower; + nzhi_out = nhi + nupper; + + if (stagger_flag) { + nxhi_out++; + nyhi_out++; + nzhi_out++; + } + + // for slab PPPM, change the grid boundary for processors at +z end + // to include the empty volume between periodically repeating slabs + // for slab PPPM, want charge data communicated from -z proc to +z proc, + // but not vice versa, also want field data communicated from +z proc + // to -z proc, but not vice versa + // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells) + // also insure no other procs use ghost cells beyond +z limit + // differnet logic for non-tiled vs tiled decomposition + + if (slabflag == 1) { + if (comm->layout != Comm::LAYOUT_TILED) { + if (comm->myloc[2] == comm->procgrid[2] - 1) nzhi_in = nzhi_out = nz_pppm - 1; + } else { + if (comm->mysplit[2][1] == 1.0) nzhi_in = nzhi_out = nz_pppm - 1; + } + nzhi_out = MIN(nzhi_out, nz_pppm - 1); + } + + if (wireflag == 1) { + if (comm->layout != Comm::LAYOUT_TILED) { + if (comm->myloc[0] == comm->procgrid[0] - 1) nxhi_in = nxhi_out = nx_pppm - 1; + if (comm->myloc[1] == comm->procgrid[1] - 1) nyhi_in = nyhi_out = ny_pppm - 1; + } else { + if (comm->mysplit[0][1] == 1.0) nxhi_in = nxhi_out = nx_pppm - 1; + if (comm->mysplit[1][1] == 1.0) nyhi_in = nyhi_out = ny_pppm - 1; + } + nxhi_out = MIN(nxhi_out, nx_pppm - 1); + nyhi_out = MIN(nyhi_out, ny_pppm - 1); + } + + // x-pencil decomposition of FFT mesh + // global indices range from 0 to N-1 + // each proc owns entire x-dimension, clumps of columns in y,z + // dimensions npey_fft,npez_fft = # of procs in y,z dims if nprocs is + // small enough, proc can own 1 or more entire xy planes, + // else proc owns 2d sub-blocks of yz plane + // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions + // nlo_fft,nhi_fft = lower/upper limit of the section + // of the global FFT mesh that I own in x-pencil decomposition + + int npey_fft, npez_fft; + if (nz_pppm >= nprocs) { + npey_fft = 1; + npez_fft = nprocs; + } else + procs2grid2d(nprocs, ny_pppm, nz_pppm, &npey_fft, &npez_fft); + + int me_y = me % npey_fft; + int me_z = me / npey_fft; + + nxlo_fft = 0; + nxhi_fft = nx_pppm - 1; + nylo_fft = me_y * ny_pppm / npey_fft; + nyhi_fft = (me_y + 1) * ny_pppm / npey_fft - 1; + nzlo_fft = me_z * nz_pppm / npez_fft; + nzhi_fft = (me_z + 1) * nz_pppm / npez_fft - 1; + + // ngrid = count of PPPM grid pts owned by this proc, including ghosts + + ngrid = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) * (nzhi_out - nzlo_out + 1); + + // count of FFT grids pts owned by this proc, without ghosts + // nfft = FFT points in x-pencil FFT decomposition on this proc + // nfft_brick = FFT points in 3d brick-decomposition on this proc + // nfft_both = greater of 2 values + + nfft = (nxhi_fft - nxlo_fft + 1) * (nyhi_fft - nylo_fft + 1) * (nzhi_fft - nzlo_fft + 1); + int nfft_brick = (nxhi_in - nxlo_in + 1) * (nyhi_in - nylo_in + 1) * (nzhi_in - nzlo_in + 1); + nfft_both = MAX(nfft, nfft_brick); +} + +/* ---------------------------------------------------------------------- + pre-compute modified (Hockney-Eastwood) Coulomb Green's function +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::compute_gf_ik() +{ + const double *const prd = domain->prd; + + const double xprd = prd[0]; + const double yprd = prd[1]; + const double zprd = prd[2]; + const double xprd_wire = xprd * wire_volfactor; + const double yprd_wire = yprd * wire_volfactor; + const double zprd_slab = zprd * slab_volfactor; + const double unitkx = (MY_2PI / xprd_wire); + const double unitky = (MY_2PI / yprd_wire); + const double unitkz = (MY_2PI / zprd_slab); + + double snx, sny, snz; + double argx, argy, argz, wx, wy, wz, sx, sy, sz, qx, qy, qz; + double sum1, dot1, dot2; + double numerator, denominator; + double sqk; + + int k, l, m, n, nx, ny, nz, kper, lper, mper; + + const int nbx = + static_cast((g_ewald * xprd_wire / (MY_PI * nx_pppm)) * pow(-log(EPS_HOC), 0.25)); + const int nby = + static_cast((g_ewald * yprd_wire / (MY_PI * ny_pppm)) * pow(-log(EPS_HOC), 0.25)); + const int nbz = + static_cast((g_ewald * zprd_slab / (MY_PI * nz_pppm)) * pow(-log(EPS_HOC), 0.25)); + const int twoorder = 2 * order; + + n = 0; + for (m = nzlo_fft; m <= nzhi_fft; m++) { + mper = m - nz_pppm * (2 * m / nz_pppm); + snz = square(sin(0.5 * unitkz * mper * zprd_slab / nz_pppm)); + + for (l = nylo_fft; l <= nyhi_fft; l++) { + lper = l - ny_pppm * (2 * l / ny_pppm); + sny = square(sin(0.5 * unitky * lper * yprd_wire / ny_pppm)); + + for (k = nxlo_fft; k <= nxhi_fft; k++) { + kper = k - nx_pppm * (2 * k / nx_pppm); + snx = square(sin(0.5 * unitkx * kper * xprd_wire / nx_pppm)); + + sqk = square(unitkx * kper) + square(unitky * lper) + square(unitkz * mper); + + if (sqk != 0.0) { + numerator = 12.5663706 / sqk; // 4 pi / k^2 + denominator = gf_denom(snx, sny, snz); + sum1 = 0.0; + + for (nx = -nbx; nx <= nbx; nx++) { + qx = unitkx * (kper + nx_pppm * nx); + sx = exp(-0.25 * square(qx / g_ewald)); + argx = 0.5 * qx * xprd_wire / nx_pppm; + wx = powsinxx(argx, twoorder); + + for (ny = -nby; ny <= nby; ny++) { + qy = unitky * (lper + ny_pppm * ny); + sy = exp(-0.25 * square(qy / g_ewald)); + argy = 0.5 * qy * yprd_wire / ny_pppm; + wy = powsinxx(argy, twoorder); + + for (nz = -nbz; nz <= nbz; nz++) { + qz = unitkz * (mper + nz_pppm * nz); + sz = exp(-0.25 * square(qz / g_ewald)); + argz = 0.5 * qz * zprd_slab / nz_pppm; + wz = powsinxx(argz, twoorder); + + dot1 = unitkx * kper * qx + unitky * lper * qy + unitkz * mper * qz; + dot2 = qx * qx + qy * qy + qz * qz; + sum1 += (dot1 / dot2) * sx * sy * sz * wx * wy * wz; + } + } + } + greensfn[n++] = numerator * sum1 / denominator; + } else + greensfn[n++] = 0.0; + } + } + } +} + +/* ---------------------------------------------------------------------- + compute optimized Green's function for energy calculation +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::compute_gf_ad() +{ + const double *const prd = domain->prd; + + const double xprd = prd[0]; + const double yprd = prd[1]; + const double zprd = prd[2]; + const double xprd_wire = xprd * wire_volfactor; + const double yprd_wire = yprd * wire_volfactor; + const double zprd_slab = zprd * slab_volfactor; + const double unitkx = (MY_2PI / xprd_wire); + const double unitky = (MY_2PI / yprd_wire); + const double unitkz = (MY_2PI / zprd_slab); + + double snx, sny, snz, sqk; + double argx, argy, argz, wx, wy, wz, sx, sy, sz, qx, qy, qz; + double numerator, denominator; + int k, l, m, n, kper, lper, mper; + + const int twoorder = 2 * order; + + for (int i = 0; i < 6; i++) sf_coeff[i] = 0.0; + + n = 0; + for (m = nzlo_fft; m <= nzhi_fft; m++) { + mper = m - nz_pppm * (2 * m / nz_pppm); + qz = unitkz * mper; + snz = square(sin(0.5 * qz * zprd_slab / nz_pppm)); + sz = exp(-0.25 * square(qz / g_ewald)); + argz = 0.5 * qz * zprd_slab / nz_pppm; + wz = powsinxx(argz, twoorder); + + for (l = nylo_fft; l <= nyhi_fft; l++) { + lper = l - ny_pppm * (2 * l / ny_pppm); + qy = unitky * lper; + sny = square(sin(0.5 * qy * yprd_wire / ny_pppm)); + sy = exp(-0.25 * square(qy / g_ewald)); + argy = 0.5 * qy * yprd_wire / ny_pppm; + wy = powsinxx(argy, twoorder); + + for (k = nxlo_fft; k <= nxhi_fft; k++) { + kper = k - nx_pppm * (2 * k / nx_pppm); + qx = unitkx * kper; + snx = square(sin(0.5 * qx * xprd_wire / nx_pppm)); + sx = exp(-0.25 * square(qx / g_ewald)); + argx = 0.5 * qx * xprd_wire / nx_pppm; + wx = powsinxx(argx, twoorder); + + sqk = qx * qx + qy * qy + qz * qz; + + if (sqk != 0.0) { + numerator = MY_4PI / sqk; + denominator = gf_denom(snx, sny, snz); + greensfn[n] = numerator * sx * sy * sz * wx * wy * wz / denominator; + sf_coeff[0] += sf_precoeff1[n] * greensfn[n]; + sf_coeff[1] += sf_precoeff2[n] * greensfn[n]; + sf_coeff[2] += sf_precoeff3[n] * greensfn[n]; + sf_coeff[3] += sf_precoeff4[n] * greensfn[n]; + sf_coeff[4] += sf_precoeff5[n] * greensfn[n]; + sf_coeff[5] += sf_precoeff6[n] * greensfn[n]; + n++; + } else { + greensfn[n] = 0.0; + sf_coeff[0] += sf_precoeff1[n] * greensfn[n]; + sf_coeff[1] += sf_precoeff2[n] * greensfn[n]; + sf_coeff[2] += sf_precoeff3[n] * greensfn[n]; + sf_coeff[3] += sf_precoeff4[n] * greensfn[n]; + sf_coeff[4] += sf_precoeff5[n] * greensfn[n]; + sf_coeff[5] += sf_precoeff6[n] * greensfn[n]; + n++; + } + } + } + } + + // compute the coefficients for the self-force correction + + double prex, prey, prez; + prex = prey = prez = MY_PI / volume; + prex *= nx_pppm / xprd_wire; + prey *= ny_pppm / yprd_wire; + prez *= nz_pppm / zprd_slab; + sf_coeff[0] *= prex; + sf_coeff[1] *= prex * 2; + sf_coeff[2] *= prey; + sf_coeff[3] *= prey * 2; + sf_coeff[4] *= prez; + sf_coeff[5] *= prez * 2; + + // communicate values with other procs + + double tmp[6]; + MPI_Allreduce(sf_coeff, tmp, 6, MPI_DOUBLE, MPI_SUM, world); + for (n = 0; n < 6; n++) sf_coeff[n] = tmp[n]; +} + +/* ---------------------------------------------------------------------- + create discretized "density" of a set of particles (c.f. make_rho()) + in a specified scratch space. + density(x,y,z) = charge "density" at grid points of my 3d brick + (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including +ghosts) in global grid +------------------------------------------------------------------------- +*/ + +void PPPMElectrode::make_rho_in_brick(bigint *imat, FFT_SCALAR ***scratch_brick, + bool processing_electrode_particles) +{ + int l, m, n, nx, ny, nz, mx, my, mz; + FFT_SCALAR dx, dy, dz, x0, y0, z0; + + imat_cached = imat; + // clear 3d density array + + memset(&(scratch_brick[nzlo_out][nylo_out][nxlo_out]), 0, ngrid * sizeof(FFT_SCALAR)); + + // loop over my charges, add their contribution to nearby grid points + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + + double *q = atom->q; + double **x = atom->x; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if ((imat[i] >= 0) ^ processing_electrode_particles) continue; + nx = part2grid[i][0]; + ny = part2grid[i][1]; + nz = part2grid[i][2]; + dx = nx + shiftone - (x[i][0] - boxlo[0]) * delxinv; + dy = ny + shiftone - (x[i][1] - boxlo[1]) * delyinv; + dz = nz + shiftone - (x[i][2] - boxlo[2]) * delzinv; + + compute_rho1d(dx, dy, dz); + + z0 = delvolinv * q[i]; + for (n = nlower; n <= nupper; n++) { + mz = n + nz; + y0 = z0 * rho1d[2][n]; + for (m = nlower; m <= nupper; m++) { + my = m + ny; + x0 = y0 * rho1d[1][m]; + for (l = nlower; l <= nupper; l++) { + mx = l + nx; + scratch_brick[mz][my][mx] += x0 * rho1d[0][l]; + } + } + } + } +} + +/* ---------------------------------------------------------------------- + group-group interactions + ------------------------------------------------------------------------- +*/ +void PPPMElectrode::compute_group_group(int /*groupbit_A*/, int /*groupbit_B*/, int /*AA_flag*/) +{ + error->all(FLERR, "group group interaction not implemented in pppm/electrode yet"); +} + +void PPPMElectrode::compute_matrix_corr(bigint *imat, double **matrix) +{ + boundcorr->matrix_corr(imat, matrix); +} + +/* ---------------------------------------------------------------------- + compute b-vector EW3DC correction of constant potential approach + ------------------------------------------------------------------------- +*/ + +void PPPMElectrode::compute_vector_corr(bigint *imat, double *vec) +{ + boundcorr->vector_corr(imat, vec); +} + diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h new file mode 100644 index 0000000000..7fadf8fb2c --- /dev/null +++ b/src/ELECTRODE/pppm_electrode.h @@ -0,0 +1,272 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS + +// clang-format off +KSpaceStyle(pppm/electrode, PPPMElectrode) +// clang-format on + +#else + +#ifndef LMP_PPPM_ELECTRODE_H +#define LMP_PPPM_ELECTRODE_H + +#include "boundary_correction.h" +#include "electrode_kspace.h" +#include "pppm.h" +#include + +#if defined(FFT_FFTW3) +#define LMP_FFT_LIB "FFTW3" +#elif defined(FFT_MKL) +#define LMP_FFT_LIB "MKL FFT" +#elif defined(FFT_CUFFT) +#define LMP_FFT_LIB "cuFFT" +#else +#define LMP_FFT_LIB "KISS FFT" +#endif + +#ifdef FFT_SINGLE +typedef float FFT_SCALAR; +#define LMP_FFT_PREC "single" +#define MPI_FFT_SCALAR MPI_FLOAT +#else + +typedef double FFT_SCALAR; +#define LMP_FFT_PREC "double" +#define MPI_FFT_SCALAR MPI_DOUBLE +#endif + +namespace LAMMPS_NS { + +class PPPMElectrode : public PPPM, public ElectrodeKSpace { + public: + PPPMElectrode(class LAMMPS *); + virtual ~PPPMElectrode(); + virtual void init(); + virtual void setup(); + virtual void setup_grid(); + virtual void compute(int, int); + + void compute_vector(bigint *, double *); + void compute_vector_corr(bigint *, double *); + void compute_matrix(bigint *, double **); + void compute_matrix_corr(bigint *, double **); + + virtual void compute_group_group(int, int, int); + + protected: + FFT_SCALAR ***electrolyte_density_brick; + FFT_SCALAR *electrolyte_density_fft; + class BoundaryCorrection *boundcorr; + + virtual void set_grid_global(); + void set_grid_local(); + + virtual void allocate(); + virtual void deallocate(); + double compute_df_kspace(); + // double estimate_ik_error(double, double, bigint); + virtual double compute_qopt(); + virtual void compute_gf_ik(); + virtual void compute_gf_ad(); + + /* ---------------------------------------------------------------------- + denominator for Hockney-Eastwood Green's function + of x,y,z = sin(kx*deltax/2), etc + + inf n-1 + S(n,k) = Sum W(k+pi*j)**2 = Sum b(l)*(z*z)**l + j=-inf l=0 + + = -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x) at z = sin(x) + gf_b = denominator expansion coeffs + ------------------------------------------------------------------------- */ + + inline double gf_denom(const double &x, const double &y, const double &z) const + { + double sx, sy, sz; + sz = sy = sx = 0.0; + for (int l = order - 1; l >= 0; l--) { + sx = gf_b[l] + sx * x; + sy = gf_b[l] + sy * y; + sz = gf_b[l] + sz * z; + } + double s = sx * sy * sz; + return s * s; + }; + + private: + int compute_step; + void start_compute(); + void make_rho_in_brick(bigint *, FFT_SCALAR ***, bool); + void one_step_multiplication(bigint *, std::vector, double **, double **, int const); + void two_step_multiplication(bigint *, std::vector, double **, double **, int const); + bool compute_vector_called; + bigint *imat_cached; +}; + +} // namespace LAMMPS_NS + +#endif +#endif + + /* ERROR/WARNING messages: + + E: Illegal ... command + + Self-explanatory. Check the input script syntax and compare to the + documentation for the command. You can use -echo screen as a + command-line option when running LAMMPS to see the offending line. + + E: Must redefine kspace_style after changing to triclinic box + + UNDOCUMENTED + + E: Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad + + This feature is not yet supported. + + E: Cannot (yet) use PPPM with triclinic box and slab correction + + This feature is not yet supported. + + E: Cannot use PPPM with 2d simulation + + The kspace style pppm cannot be used in 2d simulations. You can use + 2d PPPM in a 3d simulation; see the kspace_modify command. + + E: PPPM can only currently be used with comm_style brick + + This is a current restriction in LAMMPS. + + E: KSpace style requires atom attribute q + + The atom style defined does not have these attributes. + + E: Cannot use non-periodic boundaries with PPPM + + For kspace style pppm, all 3 dimensions must have periodic boundaries + unless you use the kspace_modify command to define a 2d slab with a + non-periodic z dimension. + + E: Incorrect boundaries with slab PPPM + + Must have periodic x,y dimensions and non-periodic z dimension to use + 2d slab option with PPPM. + + E: PPPM order cannot be < 2 or > than %d + + This is a limitation of the PPPM implementation in LAMMPS. + + E: KSpace style is incompatible with Pair style + + Setting a kspace style requires that a pair style with matching + long-range Coulombic or dispersion components be used. + + E: Pair style is incompatible with TIP4P KSpace style + + The pair style does not have the requires TIP4P settings. + + E: Bond and angle potentials must be defined for TIP4P + + Cannot use TIP4P pair potential unless bond and angle potentials + are defined. + + E: Bad TIP4P angle type for PPPM/TIP4P + + Specified angle type is not valid. + + E: Bad TIP4P bond type for PPPM/TIP4P + + Specified bond type is not valid. + + W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor + + This may lead to a larger grid than desired. See the kspace_modify overlap + command to prevent changing of the PPPM order. + + E: PPPM order < minimum allowed order + + The default minimum order is 2. This can be reset by the + kspace_modify minorder command. + + E: PPPM grid stencil extends beyond nearest neighbor processor + + This is not allowed if the kspace_modify overlap setting is no. + + E: KSpace accuracy must be > 0 + + The kspace accuracy designated in the input must be greater than zero. + + E: Must use kspace_modify gewald for uncharged system + + UNDOCUMENTED + + E: Could not compute grid size + + The code is unable to compute a grid size consistent with the desired + accuracy. This error should not occur for typical problems. Please + send an email to the developers. + + E: PPPM grid is too large + + The global PPPM grid is larger than OFFSET in one or more dimensions. + OFFSET is currently set to 4096. You likely need to decrease the + requested accuracy. + + E: Could not compute g_ewald + + The Newton-Raphson solver failed to converge to a good value for + g_ewald. This error should not occur for typical problems. Please + send an email to the developers. + + E: Non-numeric box dimensions - simulation unstable + + The box size has apparently blown up. + + E: Out of range atoms - cannot compute PPPM + + One or more atoms are attempting to map their charge to a PPPM grid + point that is not owned by a processor. This is likely for one of two + reasons, both of them bad. First, it may mean that an atom near the + boundary of a processor's sub-domain has moved more than 1/2 the + "neighbor skin distance"_neighbor.html without neighbor lists being + rebuilt and atoms being migrated to new processors. This also means + you may be missing pairwise interactions that need to be computed. + The solution is to change the re-neighboring criteria via the + "neigh_modify"_neigh_modify command. The safest settings are "delay 0 + every 1 check yes". Second, it may mean that an atom has moved far + outside a processor's sub-domain or even the entire simulation box. + This indicates bad physics, e.g. due to highly overlapping atoms, too + large a timestep, etc. + + E: Cannot (yet) use K-space slab correction with compute group/group for + triclinic systems + + This option is not yet supported. + + E: Cannot (yet) use kspace_modify diff ad with compute group/group + + This option is not yet supported. + + U: Cannot (yet) use PPPM with triclinic box and TIP4P + + This feature is not yet supported. + + */ diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp new file mode 100644 index 0000000000..249a37d2b7 --- /dev/null +++ b/src/ELECTRODE/slab_2d.cpp @@ -0,0 +1,165 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "slab_2d.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "math_const.h" +#include "memory.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace std; + +/* ---------------------------------------------------------------------- + Slab-geometry correction term (k=0) of EW2D. See Hu, JCTC 10:12 (2014) + pp. 5254-5264 or metalwalls ewald and parallelization documentation. +------------------------------------------------------------------------- */ +Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp){}; + +void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy, + double *eatom) +{ + double *q = atom->q; + double **x = atom->x; + double **f = atom->f; + int nlocal = atom->nlocal; + bigint natoms = atom->natoms; + + vector z = vector(nlocal); + for (int i = 0; i < nlocal; i++) z[i] = x[i][2]; + vector z_all = vector(natoms); + vector q_all = vector(natoms); + vector recvcounts = gather_recvcounts(nlocal); + vector displs = gather_displs(recvcounts); + MPI_Allgatherv(q, nlocal, MPI_DOUBLE, &q_all.front(), &recvcounts.front(), &displs.front(), + MPI_DOUBLE, world); + MPI_Allgatherv(&z.front(), nlocal, MPI_DOUBLE, &z_all.front(), &recvcounts.front(), + &displs.front(), MPI_DOUBLE, world); + + const double g_ewald_inv = 1.0 / g_ewald; + const double qscale = qqrd2e * scale; + const double ffact = qscale * MY_2PI / area; + const double efact = qscale * MY_PIS / area; + double e_keq0 = 0; + for (int i = 0; i < nlocal; i++) { + double pot_ij = 0.0; + + for (bigint j = 0; j < natoms; j++) { + double const zij = z_all[j] - x[i][2]; + double const g_zij = g_ewald * zij; + + // coulomb potential; see eq. (4) in metalwalls parallelization doc + pot_ij += q_all[j] * (exp(-g_zij * g_zij) * g_ewald_inv + MY_PIS * zij * erf(g_zij)); + f[i][2] -= ffact * q[i] * q_all[j] * erf(g_zij); + } + + // per-atom energy; see eq. (20) in metalwalls ewald doc + if (eflag_atom) eatom[i] -= efact * q[i] * pot_ij; // TODO check if 0.5 factor + if (eflag_global) e_keq0 -= q[i] * pot_ij; + } + if (eflag_global) { + MPI_Allreduce(MPI_IN_PLACE, &e_keq0, 1, MPI_DOUBLE, MPI_SUM, world); + energy += efact * e_keq0; + } +} + +void Slab2d::vector_corr(bigint *imat, double *vec) +{ + int const nlocal = atom->nlocal; + double **x = atom->x; + double *q = atom->q; + vector z_local; // z coordinates of electrolyte atoms + vector q_local; // charges of electrolyte atoms + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) { + z_local.push_back(x[i][2]); + q_local.push_back(q[i]); + } + } + + int n_electrolyte_local = z_local.size(); + int n_electrolyte; + MPI_Allreduce(&n_electrolyte_local, &n_electrolyte, 1, MPI_INT, MPI_SUM, world); + vector z_all = vector(n_electrolyte); + vector q_all = vector(n_electrolyte); + vector recvcounts = gather_recvcounts(n_electrolyte_local); + vector displs = gather_displs(recvcounts); + MPI_Allgatherv(&z_local.front(), n_electrolyte_local, MPI_DOUBLE, &z_all.front(), + &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); + MPI_Allgatherv(&q_local.front(), n_electrolyte_local, MPI_DOUBLE, &q_all.front(), + &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); + double const prefac = 2 * MY_PIS / area; + for (int i = 0; i < nlocal; i++) { + bigint ii = imat[i]; + if (ii < 0) continue; + double b = 0; + double zi = x[i][2]; + for (size_t j = 0; j < z_all.size(); j++) { + double zij = z_all[j] - zi; + double gzij = g_ewald * zij; + b += q_all[j] * (exp(-(gzij * gzij)) / g_ewald + MY_PIS * zij * erf(gzij)); + } + vec[ii] -= prefac * b; + } +} + +void Slab2d::matrix_corr(bigint *imat, double **matrix) +{ + int nlocal = atom->nlocal; + double **x = atom->x; + + // how many local and total group atoms? + int ngrouplocal = 0; + for (int i = 0; i < nlocal; i++) + if (imat[i] > -1) ngrouplocal++; + bigint ngroup = 0; + MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); + + // gather non-periodic positions of groups + vector nprd_local = vector(ngrouplocal); + for (int i = 0, n = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + nprd_local[n++] = x[i][2]; + } + + // gather subsets nprd positions + vector recvcounts = gather_recvcounts(ngrouplocal); + vector displs = gather_displs(recvcounts); + vector nprd_all = vector(ngroup); + MPI_Allgatherv(&nprd_local.front(), ngrouplocal, MPI_DOUBLE, &nprd_all.front(), + &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); + + const double g_ewald_inv = 1.0 / g_ewald; + const double g_ewald_sq = g_ewald * g_ewald; + const double prefac = 2.0 * MY_PIS / area; + vector jmat = gather_jmat(imat); + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + for (bigint j = 0; j < ngroup; j++) { + // matrix is symmetric + if (jmat[j] > imat[i]) continue; + double dij = nprd_all[j] - x[i][2]; + double aij = + prefac * (exp(-dij * dij * g_ewald_sq) * g_ewald_inv + MY_PIS * dij * erf(dij * g_ewald)); + matrix[imat[i]][jmat[j]] -= aij; + if (imat[i] != jmat[j]) matrix[jmat[j]][imat[i]] -= aij; + } + } +} diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h new file mode 100644 index 0000000000..86913ef140 --- /dev/null +++ b/src/ELECTRODE/slab_2d.h @@ -0,0 +1,30 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "boundary_correction.h" + +namespace LAMMPS_NS { + +class Slab2d : public BoundaryCorrection { + public: + Slab2d(LAMMPS *); + void vector_corr(bigint *, double *); + void matrix_corr(bigint *, double **); + void compute_corr(double, int, int, double &, double *); + void setup(double); +}; +} // namespace LAMMPS_NS diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp new file mode 100644 index 0000000000..612fbccf17 --- /dev/null +++ b/src/ELECTRODE/slab_dipole.cpp @@ -0,0 +1,142 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "slab_dipole.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace std; + +#define SMALL 0.00001 + +/* ---------------------------------------------------------------------- + Slab-geometry correction term to dampen inter-slab interactions between + periodically repeating slabs. Yields good approximation to 2D Ewald if + adequate empty space is left between repeating slabs (J. Chem. Phys. + 111, 3155). Slabs defined here to be parallel to the xy plane. Also + extended to non-neutral systems (J. Chem. Phys. 131, 094107). +------------------------------------------------------------------------- +*/ +SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){}; + +void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, double &energy, + double *eatom) +{ + // compute local contribution to global dipole moment + double *q = atom->q; + double **x = atom->x; + double zprd = domain->zprd; + int nlocal = atom->nlocal; + double dipole = 0.0; + for (int i = 0; i < nlocal; i++) dipole += q[i] * x[i][2]; + + // sum local contributions to get global dipole moment + double dipole_all; + MPI_Allreduce(&dipole, &dipole_all, 1, MPI_DOUBLE, MPI_SUM, world); + + // need to make non-neutral systems and/or + // per-atom energy translationally invariant + double dipole_r2 = 0.0; + if (eflag_atom || fabs(qsum) > SMALL) { + for (int i = 0; i < nlocal; i++) dipole_r2 += q[i] * x[i][2] * x[i][2]; + // sum local contributions + double tmp; + MPI_Allreduce(&dipole_r2, &tmp, 1, MPI_DOUBLE, MPI_SUM, world); + dipole_r2 = tmp; + } + + // compute corrections + double const e_slabcorr = MY_2PI * + (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd * zprd / 12.0) / volume; + double const qscale = qqrd2e * scale; + if (eflag_global) energy += qscale * e_slabcorr; + + // per-atom energy + if (eflag_atom) { + double efact = qscale * MY_2PI / volume; + for (int i = 0; i < nlocal; i++) + eatom[i] += efact * q[i] * + (x[i][2] * dipole_all - 0.5 * (dipole_r2 + qsum * x[i][2] * x[i][2]) - + qsum * zprd * zprd / 12.0); + } + + // add on force corrections + double const ffact = qscale * (-4.0 * MY_PI / volume); + double **f = atom->f; + for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i] * (dipole_all - qsum * x[i][2]); +} + +void SlabDipole::vector_corr(bigint *imat, double *vec) +{ + int const nlocal = atom->nlocal; + double **x = atom->x; + double *q = atom->q; + double dipole = 0.; + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) dipole += q[i] * x[i][2]; + } + MPI_Allreduce(MPI_IN_PLACE, &dipole, 1, MPI_DOUBLE, MPI_SUM, world); + dipole *= 4.0 * MY_PI / volume; + for (int i = 0; i < nlocal; i++) { + int const pos = imat[i]; + if (pos >= 0) vec[pos] += x[i][2] * dipole; + } +} + +void SlabDipole::matrix_corr(bigint *imat, double **matrix) +{ + int nlocal = atom->nlocal; + double **x = atom->x; + + // how many local and total group atoms? + int ngrouplocal = 0; + for (int i = 0; i < nlocal; i++) + if (imat[i] > -1) ngrouplocal++; + bigint ngroup = 0; + MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); + + vector nprd_local = vector(ngrouplocal); + for (int i = 0, n = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + nprd_local[n++] = x[i][2]; + } + + // gather subsets nprd positions + vector recvcounts = gather_recvcounts(ngrouplocal); + vector displs = gather_displs(recvcounts); + vector nprd_all = vector(ngroup); + MPI_Allgatherv(&nprd_local.front(), ngrouplocal, MPI_DOUBLE, &nprd_all.front(), + &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); + + vector jmat = gather_jmat(imat); + const double prefac = MY_4PI / volume; + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + for (bigint j = 0; j < ngroup; j++) { + if (jmat[j] > imat[i]) continue; // matrix is symmetric + double aij = prefac * x[i][2] * nprd_all[j]; + matrix[imat[i]][jmat[j]] += aij; + if (imat[i] != jmat[j]) matrix[jmat[j]][imat[i]] += aij; + } + } + // TODO add ELC corrections, needs sum over all kpoints but not (0,0) +} diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h new file mode 100644 index 0000000000..2d3f566222 --- /dev/null +++ b/src/ELECTRODE/slab_dipole.h @@ -0,0 +1,30 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "boundary_correction.h" + +namespace LAMMPS_NS { + +class SlabDipole : public BoundaryCorrection { + public: + SlabDipole(LAMMPS *); + void vector_corr(bigint *, double *); + void matrix_corr(bigint *, double **); + void compute_corr(double, int, int, double &, double *); + void setup(double); +}; +} // namespace LAMMPS_NS diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp new file mode 100644 index 0000000000..a1038858a8 --- /dev/null +++ b/src/ELECTRODE/wire_dipole.cpp @@ -0,0 +1,159 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "wire_dipole.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace std; + +/* ---------------------------------------------------------------------- + Wire-geometry correction term to dampen inter-wire interactions between + periodically repeating wires. Yields good approximation to 1D Ewald if + adequate empty space is left between repeating wires (J. Mol. Struct. + 704, 101). x and y are non-periodic. +------------------------------------------------------------------------- +*/ +WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){}; + +void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy, + double *eatom) +{ + double *q = atom->q; + double **x = atom->x; + int nlocal = atom->nlocal; + double xdipole = 0.0; + double ydipole = 0.0; + for (int i = 0; i < nlocal; i++) { + xdipole += q[i] * x[i][0]; + ydipole += q[i] * x[i][1]; + } + + // sum local contributions to get global dipole moment + double xdipole_all, ydipole_all; + MPI_Allreduce(&xdipole, &xdipole_all, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&ydipole, &ydipole_all, 1, MPI_DOUBLE, MPI_SUM, world); + + // need to make per-atom energy translationally invariant + double xdipole_r2 = 0.0; + double ydipole_r2 = 0.0; + if (eflag_atom) { + for (int i = 0; i < nlocal; i++) { + xdipole_r2 += q[i] * x[i][0] * x[i][0]; + ydipole_r2 += q[i] * x[i][1] * x[i][1]; + } + + // sum local contributions + double tmp; + MPI_Allreduce(&xdipole_r2, &tmp, 1, MPI_DOUBLE, MPI_SUM, world); + xdipole_r2 = tmp; + MPI_Allreduce(&ydipole_r2, &tmp, 1, MPI_DOUBLE, MPI_SUM, world); + ydipole_r2 = tmp; + } + + // compute corrections + const double e_wirecorr = + MY_PI * (xdipole_all * xdipole_all + ydipole_all * ydipole_all) / volume; + const double qscale = qqrd2e * scale; + if (eflag_global) energy += qscale * e_wirecorr; + + // per-atom energy + if (eflag_atom) { + double efact = qscale * MY_PI / volume; + for (int i = 0; i < nlocal; i++) + eatom[i] += efact * q[i] * + (x[i][0] * xdipole_all + x[i][1] * ydipole_all - 0.5 * (xdipole_r2 + ydipole_r2)); + } + + // add on force corrections + double ffact = qscale * (-MY_2PI / volume); + double **f = atom->f; + for (int i = 0; i < nlocal; i++) { + f[i][0] += ffact * q[i] * xdipole_all; + f[i][1] += ffact * q[i] * ydipole_all; + } +} + +void WireDipole::vector_corr(bigint *imat, double *vec) +{ + int const nlocal = atom->nlocal; + double **x = atom->x; + double *q = atom->q; + double dipole[2] = {0., 0.}; // dipole in x and y direction + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) { + for (int dim : {0, 1}) dipole[dim] += q[i] * x[i][dim]; + } + } + MPI_Allreduce(MPI_IN_PLACE, &dipole, 2, MPI_DOUBLE, MPI_SUM, world); + for (double &d : dipole) d *= MY_2PI / volume; + for (int i = 0; i < nlocal; i++) { + int const pos = imat[i]; + if (pos >= 0) vec[pos] += x[i][0] * dipole[0] + x[i][1] * dipole[1]; + } +} + +void WireDipole::matrix_corr(bigint *imat, double **matrix) +{ + int nlocal = atom->nlocal; + double **x = atom->x; + + // how many local and total group atoms? + int ngrouplocal = 0; + for (int i = 0; i < nlocal; i++) + if (imat[i] > -1) ngrouplocal++; + bigint ngroup = 0; + MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); + + // gather non-periodic positions of groups + vector xprd_local = vector(ngrouplocal); + vector yprd_local = vector(ngrouplocal); + for (int i = 0, n = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + xprd_local[n] = x[i][0]; + yprd_local[n] = x[i][1]; + n++; + } + + // gather subsets nprd positions + vector recvcounts = gather_recvcounts(ngrouplocal); + vector displs = gather_displs(recvcounts); + vector xprd_all = vector(ngroup); + vector yprd_all = vector(ngroup); + MPI_Allgatherv(&xprd_local.front(), ngrouplocal, MPI_DOUBLE, &xprd_all.front(), + &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); + MPI_Allgatherv(&yprd_local.front(), ngrouplocal, MPI_DOUBLE, &yprd_all.front(), + &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); + + vector jmat = gather_jmat(imat); + const double prefac = MY_2PI / volume; + for (int i = 0; i < nlocal; i++) { + if (imat[i] < 0) continue; + for (bigint j = 0; j < ngroup; j++) { + // matrix is symmetric + if (jmat[j] > imat[i]) continue; + double aij = prefac * (x[i][0] * xprd_all[j] + x[i][1] * yprd_all[j]); + matrix[imat[i]][jmat[j]] += aij; + if (imat[i] != jmat[j]) matrix[jmat[j]][imat[i]] += aij; + } + } +} diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h new file mode 100644 index 0000000000..811fafc529 --- /dev/null +++ b/src/ELECTRODE/wire_dipole.h @@ -0,0 +1,30 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#include "boundary_correction.h" + +namespace LAMMPS_NS { + +class WireDipole : public BoundaryCorrection { + public: + WireDipole(LAMMPS *); + void vector_corr(bigint *, double *); + void matrix_corr(bigint *, double **); + void compute_corr(double, int, int, double &, double *); + void setup(double); +}; +} // namespace LAMMPS_NS diff --git a/src/INTEL/electrode_accel_intel.cpp b/src/INTEL/electrode_accel_intel.cpp new file mode 100644 index 0000000000..b21e834cd9 --- /dev/null +++ b/src/INTEL/electrode_accel_intel.cpp @@ -0,0 +1,67 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "electrode_accel_intel.h" + +#include "comm.h" +#include "fix_intel.h" +#include "intel_buffers.h" +#include "modify.h" + +using namespace LAMMPS_NS; + +ElectrodeAccelIntel::ElectrodeAccelIntel(class LAMMPS *lmp) + : ElectrodeAccelInterface(lmp) {} + +void ElectrodeAccelIntel::intel_find_fix() { + int ifix = modify->find_fix("package_intel"); + if (ifix < 0) + error->all(FLERR, + "The 'package intel' command is required for /intel styles"); + fix = static_cast(modify->fix[ifix]); +} + +void ElectrodeAccelIntel::intel_pack_buffers() { + switch (fix->precision()) { + case FixIntel::PREC_MODE_MIXED: + intel_pack_buffers_prec(fix->get_mixed_buffers()); + break; + case FixIntel::PREC_MODE_DOUBLE: + intel_pack_buffers_prec(fix->get_double_buffers()); + break; + default: // FixIntel::PREC_MODE_SINGLE + intel_pack_buffers_prec(fix->get_single_buffers()); + } +} + +template +void ElectrodeAccelIntel::intel_pack_buffers_prec( + IntelBuffers *buffers) { + fix->start_watch(TIME_PACK); + int packthreads; + if (comm->nthreads > INTEL_HTHREADS) + packthreads = comm->nthreads; + else + packthreads = 1; +#if defined(_OPENMP) +#pragma omp parallel if (packthreads > 1) +#endif + { + int ifrom, ito, tid; + IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost, + packthreads, sizeof(ATOM_T)); + buffers->thr_pack(ifrom, ito, 0); + } + fix->stop_watch(TIME_PACK); +} + diff --git a/src/INTEL/electrode_accel_intel.h b/src/INTEL/electrode_accel_intel.h new file mode 100644 index 0000000000..5d236b9b34 --- /dev/null +++ b/src/INTEL/electrode_accel_intel.h @@ -0,0 +1,37 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_ELECTRODE_ACCEL_INTEL_H +#define LMP_ELECTRODE_ACCEL_INTEL_H + +#include "electrode_accel_interface.h" +#include "fix_intel.h" +#include "intel_buffers.h" + +namespace LAMMPS_NS { + +class ElectrodeAccelIntel : public ElectrodeAccelInterface { + public: + ElectrodeAccelIntel(class LAMMPS *lmp); + void intel_find_fix(); + void intel_pack_buffers(); + + private: + class FixIntel *fix; + template + void intel_pack_buffers_prec(IntelBuffers *buffers); +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/INTEL/fix_electrode_conp_intel.h b/src/INTEL/fix_electrode_conp_intel.h new file mode 100644 index 0000000000..b1f0779984 --- /dev/null +++ b/src/INTEL/fix_electrode_conp_intel.h @@ -0,0 +1,47 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Shern Tee (UQ) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +// clang-format off +FixStyle(electrode/conp/intel, FixElectrodeConpIntel) +// clang-format on + +#else + +#ifndef LMP_FIX_ELECTRODE_CONP_INTEL_H +#define LMP_FIX_ELECTRODE_CONP_INTEL_H + +#include "fix_electrode_conp.h" +#include "electrode_accel_intel.h" + +namespace LAMMPS_NS { + +class FixElectrodeConpIntel : public FixElectrodeConp { + public: + FixElectrodeConpIntel(class LAMMPS *lmp, int narg, char **arg) + : FixElectrodeConp(lmp, narg, arg) { + intelflag = true; + delete accel_interface; + accel_interface = new ElectrodeAccelIntel(lmp); + } +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/INTEL/fix_electrode_conq_intel.h b/src/INTEL/fix_electrode_conq_intel.h new file mode 100644 index 0000000000..ad9cc2ce40 --- /dev/null +++ b/src/INTEL/fix_electrode_conq_intel.h @@ -0,0 +1,47 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Shern Tee (UQ) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +// clang-format off +FixStyle(electrode/conq/intel, FixElectrodeConqIntel) +// clang-format on + +#else + +#ifndef LMP_FIX_ELECTRODE_CONQ_INTEL_H +#define LMP_FIX_ELECTRODE_CONQ_INTEL_H + +#include "fix_electrode_conq.h" +#include "electrode_accel_intel.h" + +namespace LAMMPS_NS { + +class FixElectrodeConqIntel : public FixElectrodeConq { + public: + FixElectrodeConqIntel(class LAMMPS *lmp, int narg, char **arg) + : FixElectrodeConq(lmp, narg, arg) { + intelflag = true; + delete accel_interface; + accel_interface = new ElectrodeAccelIntel(lmp); + } +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/INTEL/fix_electrode_thermo_intel.h b/src/INTEL/fix_electrode_thermo_intel.h new file mode 100644 index 0000000000..5b56f35f1f --- /dev/null +++ b/src/INTEL/fix_electrode_thermo_intel.h @@ -0,0 +1,47 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Shern Tee (UQ) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +// clang-format off +FixStyle(electrode/thermo/intel, FixElectrodeThermoIntel) +// clang-format on + +#else + +#ifndef LMP_FIX_ELECTRODE_THERMO_INTEL_H +#define LMP_FIX_ELECTRODE_THERMO_INTEL_H + +#include "fix_electrode_thermo.h" +#include "electrode_accel_intel.h" + +namespace LAMMPS_NS { + +class FixElectrodeThermoIntel : public FixElectrodeThermo { + public: + FixElectrodeThermoIntel(class LAMMPS *lmp, int narg, char **arg) + : FixElectrodeThermo(lmp, narg, arg) { + intelflag = true; + delete accel_interface; + accel_interface = new ElectrodeAccelIntel(lmp); + } +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp new file mode 100644 index 0000000000..917c07c24c --- /dev/null +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -0,0 +1,1066 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: William McDoniel (RWTH Aachen University) + Rodrigo Canales (RWTH Aachen University) + Markus Hoehnerbach (RWTH Aachen University) + W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#include "pppm_electrode_intel.h" + +#include +#include +#include + +#include "angle.h" +#include "atom.h" +#include "bond.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fft3d_wrap.h" +#include "force.h" +#include "gridcomm.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "neighbor.h" +#include "omp_compat.h" +#include "pair.h" +#include "pppm_intel.h" +#include "remap_wrap.h" +#include "slab_dipole.h" +#include "update.h" +#include "wire_dipole.h" + +using namespace LAMMPS_NS; +using namespace std; + +#define MAXORDER 7 +#define OFFSET 16384 +#define LARGE 10000.0 +#define SMALL 0.00001 +#define EPS_HOC 1.0e-7 + +enum { REVERSE_RHO }; +enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; +enum : bool { ELECTRODE = true, ELECTROLYTE = false }; + +#ifdef FFT_SINGLE +#define ZEROF 0.0f +#define ONEF 1.0f +#else +#define ZEROF 0.0 +#define ONEF 1.0 +#endif + +PPPMElectrodeIntel::PPPMElectrodeIntel(LAMMPS *lmp) : + PPPMIntel(lmp), ElectrodeKSpace(), electrolyte_density_brick(nullptr), + electrolyte_density_fft(nullptr) +{ + group_group_enable = 0; + electrolyte_density_brick = nullptr; + electrolyte_density_fft = nullptr; + compute_vector_called = false; +} + +PPPMElectrodeIntel::~PPPMElectrodeIntel() +{ + memory->destroy3d_offset(electrolyte_density_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy(electrolyte_density_fft); + delete boundcorr; +} + +void PPPMElectrodeIntel::init() +{ + PPPMIntel::init(); + + // PPPM/electrode/intel - specific checks + + triclinic_check(); + triclinic = domain->triclinic; + if (triclinic) error->all(FLERR, "Cannot (yet) use PPPM/electrode with triclinic box "); + if (domain->dimension == 2) error->all(FLERR, "Cannot use PPPM/electrode with 2d simulation"); + + if (!atom->q_flag) error->all(FLERR, "KSpace style requires atom attribute q"); + + if (slabflag == 0 && wireflag == 0 && domain->nonperiodic > 0) + error->all(FLERR, "Cannot use non-periodic boundaries with PPPM/electrode"); + if (slabflag) { + if (domain->xperiodic != 1 || domain->yperiodic != 1 || domain->boundary[2][0] != 1 || + domain->boundary[2][1] != 1) + error->all(FLERR, "Incorrect boundaries with slab PPPM/electrode"); + } else if (wireflag) { + if (domain->zperiodic != 1 || domain->boundary[0][0] != 1 || domain->boundary[0][1] != 1 || + domain->boundary[1][0] != 1 || domain->boundary[1][1] != 1) + error->all(FLERR, "Incorrect boundaries with wire PPPM/electrode"); + } + compute_step = -1; +} + +/* ---------------------------------------------------------------------- + adjust PPPM coeffs, called initially and whenever volume has changed +------------------------------------------------------------------------- */ + +void PPPMElectrodeIntel::setup() +{ + // PPPM/electrode/intel - specific checks + + if (slabflag == 0 && wireflag == 0 && domain->nonperiodic > 0) + error->all(FLERR, "Cannot use non-periodic boundaries with PPPM/electrode"); + if (slabflag) { + if (domain->xperiodic != 1 || domain->yperiodic != 1 || domain->boundary[2][0] != 1 || + domain->boundary[2][1] != 1) + error->all(FLERR, "Incorrect boundaries with slab PPPM/electrode"); + } else if (wireflag) { + if (domain->zperiodic != 1 || domain->boundary[0][0] != 1 || domain->boundary[0][1] != 1 || + domain->boundary[1][0] != 1 || domain->boundary[1][1] != 1) + error->all(FLERR, "Incorrect boundaries with wire PPPM/electrode"); + } + + double *prd = domain->prd; + + // volume-dependent factors + // adjust z dimension for 2d slab PPPM + // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0 + + double xprd = prd[0]; + double yprd = prd[1]; + double zprd = prd[2]; + double xprd_wire = xprd * wire_volfactor; + double yprd_wire = yprd * wire_volfactor; + double zprd_slab = zprd * slab_volfactor; + volume = xprd_wire * yprd_wire * zprd_slab; + + // wire_volfactor hacks to reuse compute_gf code + prd[0] *= wire_volfactor; + prd[1] *= wire_volfactor; + PPPMIntel::setup(); + prd[0] /= wire_volfactor; + prd[1] /= wire_volfactor; + + boundcorr->setup(xprd_wire, yprd_wire, zprd_slab); +} + +void PPPMElectrodeIntel::compute(int eflag, int vflag) +{ +#ifdef _LMP_INTEL_OFFLOAD + if (_use_base) { + PPPM::compute(eflag, vflag); + return; + } +#endif + + ev_init(eflag, vflag); + + if (evflag_atom && !peratom_allocate_flag) allocate_peratom(); + + // update qsum and qsqsum + qsum_qsq(); + + // return if there are no charges + if (qsqsum == 0.0) return; + + // convert atoms from box to lamda coords + if (triclinic == 0) + boxlo = domain->boxlo; + else { + boxlo = domain->boxlo_lamda; + domain->x2lamda(atom->nlocal); + } + + start_compute(); + + // find grid points for all my particles + // map my particle charge onto my local 3d density grid + // optimized versions can only be used for orthogonal boxes + + if (compute_vector_called) { + // electrolyte_density_brick is filled, so we can + // grab only electrode atoms + switch (fix->precision()) { + case FixIntel::PREC_MODE_MIXED: + make_rho_in_brick(fix->get_mixed_buffers(), imat_cached, density_brick, + ELECTRODE); + break; + case FixIntel::PREC_MODE_DOUBLE: + make_rho_in_brick(fix->get_double_buffers(), imat_cached, density_brick, + ELECTRODE); + break; + default: + make_rho_in_brick(fix->get_single_buffers(), imat_cached, density_brick, + ELECTRODE); + } + gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + for (int nz = nzlo_out; nz <= nzhi_out; nz++) + for (int ny = nylo_out; ny <= nyhi_out; ny++) + for (int nx = nxlo_out; nx <= nxhi_out; nx++) { + density_brick[nz][ny][nx] += electrolyte_density_brick[nz][ny][nx]; + } + } else { + switch (fix->precision()) { + case FixIntel::PREC_MODE_MIXED: + PPPMIntel::make_rho(fix->get_mixed_buffers()); + break; + case FixIntel::PREC_MODE_DOUBLE: + PPPMIntel::make_rho(fix->get_double_buffers()); + break; + default: + PPPMIntel::make_rho(fix->get_single_buffers()); + } + // all procs communicate density values from their ghost cells + // to fully sum contribution in their 3d bricks + // remap from 3d decomposition to FFT decomposition + + gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + } + + brick2fft(); + + // compute potential gradient on my FFT grid and + // portion of e_long on this proc's FFT grid + // return gradients (electric fields) in 3d brick decomposition + // also performs per-atom calculations via poisson_peratom() + + if (differentiation_flag == 1) + poisson_ad(); + else + poisson_ik(); + + // all procs communicate E-field values + // to fill ghost cells surrounding their 3d bricks + + if (differentiation_flag == 1) + gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + else + gc->forward_comm(GridComm::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + + // extra per-atom energy/virial communication + + if (evflag_atom) { + if (differentiation_flag == 1 && vflag_atom) + gc->forward_comm(GridComm::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc_buf2, MPI_FFT_SCALAR); + else if (differentiation_flag == 0) + gc->forward_comm(GridComm::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc_buf2, MPI_FFT_SCALAR); + } + int tempslabflag = slabflag; + slabflag = 0; // bypass compute_second's slabcorr() + PPPMIntel::compute_second(eflag, vflag); + slabflag = tempslabflag; + boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom); + compute_vector_called = false; +} + +void PPPMElectrodeIntel::start_compute() +{ + if (compute_step < update->ntimestep) { + if (compute_step == -1) setup(); + boxlo = domain->boxlo; + // extend size of per-atom arrays if necessary + if (atom->nmax > nmax) { + memory->destroy(part2grid); + if (differentiation_flag == 1) { + memory->destroy(particle_ekx); + memory->destroy(particle_eky); + memory->destroy(particle_ekz); + } + nmax = atom->nmax; + memory->create(part2grid, nmax, 3, "pppm:part2grid"); + if (differentiation_flag == 1) { + memory->create(particle_ekx, nmax, "pppmintel:pekx"); + memory->create(particle_eky, nmax, "pppmintel:peky"); + memory->create(particle_ekz, nmax, "pppmintel:pekz"); + } + } + switch (fix->precision()) { + case FixIntel::PREC_MODE_MIXED: + PPPMIntel::particle_map(fix->get_mixed_buffers()); + break; + case FixIntel::PREC_MODE_DOUBLE: + PPPMIntel::particle_map(fix->get_double_buffers()); + break; + default: + PPPMIntel::particle_map(fix->get_single_buffers()); + } + compute_step = update->ntimestep; + } +} + +/* ---------------------------------------------------------------------- +------------------------------------------------------------------------- */ +void PPPMElectrodeIntel::compute_vector(bigint *imat, double *vec) +{ + start_compute(); + + // temporarily store and switch pointers so we can use brick2fft() for + // electrolyte density (without writing an additional function) + FFT_SCALAR ***density_brick_real = density_brick; + FFT_SCALAR *density_fft_real = density_fft; + switch (fix->precision()) { + case FixIntel::PREC_MODE_MIXED: + make_rho_in_brick(fix->get_mixed_buffers(), imat, electrolyte_density_brick, + ELECTROLYTE); + break; + case FixIntel::PREC_MODE_DOUBLE: + make_rho_in_brick(fix->get_double_buffers(), imat, electrolyte_density_brick, + ELECTROLYTE); + break; + default: + make_rho_in_brick(fix->get_single_buffers(), imat, electrolyte_density_brick, + ELECTROLYTE); + } + density_brick = electrolyte_density_brick; + density_fft = electrolyte_density_fft; + gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + brick2fft(); + // switch back pointers + density_brick = density_brick_real; + density_fft = density_fft_real; + + // transform electrolyte charge density (r -> k) (complex conjugate) + for (int i = 0, n = 0; i < nfft; i++) { + work1[n++] = electrolyte_density_fft[i]; + work1[n++] = ZEROF; + } + fft1->compute(work1, work1, -1); + + // k->r FFT of Green's * electrolyte density = brick_psi + for (int i = 0, n = 0; i < nfft; i++) { + work2[n] = work1[n] * greensfn[i]; + n++; + work2[n] = work1[n] * greensfn[i]; + n++; + } + fft2->compute(work2, work2, 1); + int const brick_size = nz_pppm * ny_pppm * nx_pppm; + double *brick_psi = new double[brick_size]; + memset(brick_psi, 0, brick_size * sizeof(double)); + for (int k = nzlo_in, n = 0; k <= nzhi_in; k++) + for (int j = nylo_in; j <= nyhi_in; j++) + for (int i = nxlo_in; i <= nxhi_in; i++) { + brick_psi[ny_pppm * nx_pppm * k + nx_pppm * j + i] = work2[n]; + n += 2; + } + MPI_Allreduce(MPI_IN_PLACE, &brick_psi[0], brick_size, MPI_DOUBLE, MPI_SUM, world); + + switch (fix->precision()) { + case FixIntel::PREC_MODE_MIXED: + project_psi(fix->get_mixed_buffers(), imat, vec, brick_psi); + break; + case FixIntel::PREC_MODE_DOUBLE: + project_psi(fix->get_double_buffers(), imat, vec, brick_psi); + break; + default: + project_psi(fix->get_single_buffers(), imat, vec, brick_psi); + } + compute_vector_called = true; + delete[] brick_psi; +} + +// project brick_psi with weight matrix +template +void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint *imat, double *vec, + double *brick_psi) +{ + ATOM_T *_noalias const x = buffers->get_x(0); + + int const nlocal = atom->nlocal; + int nthr; + + if (_use_lrt) + nthr = 1; + else + nthr = comm->nthreads; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE shared(nlocal, nthr, imat, vec) if (!_use_lrt) +#endif + { + const flt_t scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); + + const flt_t lo0 = boxlo[0]; + const flt_t lo1 = boxlo[1]; + const flt_t lo2 = boxlo[2]; + const flt_t xi = delxinv; + const flt_t yi = delyinv; + const flt_t zi = delzinv; + const flt_t fdelvolinv = delvolinv; + const flt_t fshiftone = shiftone; + + int ifrom, ito, tid; + IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr); + + _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; + + for (int i = ifrom; i < ito; i++) { + int ipos = imat[i]; + // skip if (ipos < 0) ^ which_particles: + // skip if ipos < 0 && ELECTRODE (true) || ipos >= 0 && ELECTROLYTE + // (false) + if (ipos < 0) continue; + + double v = 0.; + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + + int nx = part2grid[i][0]; + int ny = part2grid[i][1]; + int nz = part2grid[i][2]; + + FFT_SCALAR dx = nx + fshiftone - (x[i].x - lo0) * xi; + FFT_SCALAR dy = ny + fshiftone - (x[i].y - lo1) * yi; + FFT_SCALAR dz = nz + fshiftone - (x[i].z - lo2) * zi; + + _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; + + if (use_table) { + dx = dx * half_rho_scale + half_rho_scale_plus; + int idx = dx; + dy = dy * half_rho_scale + half_rho_scale_plus; + int idy = dy; + dz = dz * half_rho_scale + half_rho_scale_plus; + int idz = dz; +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { + rho[0][k] = rho_lookup[idx][k]; + rho[1][k] = rho_lookup[idy][k]; + rho[2][k] = rho_lookup[idz][k]; + } + } else { +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = nlower; k <= nupper; k++) { + FFT_SCALAR r1, r2, r3; + r1 = r2 = r3 = ZEROF; + + for (int l = order - 1; l >= 0; l--) { + r1 = rho_coeff[l][k] + r1 * dx; + r2 = rho_coeff[l][k] + r2 * dy; + r3 = rho_coeff[l][k] + r3 * dz; + } + rho[0][k - nlower] = r1; + rho[1][k - nlower] = r2; + rho[2][k - nlower] = r3; + } + } + +#if defined(LMP_SIMD_COMPILER) +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#endif + for (int n = 0; n < order; n++) { + int miz = nlower + n + nz; + while (miz < 0) miz += nz_pppm; + miz = miz % nz_pppm; + FFT_SCALAR y0 = rho[2][n]; +#if defined(LMP_SIMD_COMPILER) +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#endif + for (int m = 0; m < order; m++) { + int miy = nlower + m + ny; + while (miy < 0) miy += ny_pppm; + miy = miy % ny_pppm; + FFT_SCALAR x0 = y0 * rho[1][m]; +#if defined(LMP_SIMD_COMPILER) +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#pragma simd +#endif + for (int l = 0; l < order; l++) { + int mix = nlower + l + nx; + while (mix < 0) mix += nx_pppm; + mix = mix % nx_pppm; + int mzyx = ny_pppm * nx_pppm * miz + nx_pppm * miy + mix; + v += x0 * rho[0][l] * brick_psi[mzyx]; + } + } + } + vec[ipos] += v * scaleinv; + } + } +} +/* ---------------------------------------------------------------------- + ------------------------------------------------------------------------- + */ +void PPPMElectrodeIntel::compute_matrix(bigint *imat, double **matrix) +{ + // TODO replace compute with required setup + compute(1, 0); + + // fft green's function k -> r + vector greens_real(nz_pppm * ny_pppm * nx_pppm, 0.); + for (int i = 0, n = 0; i < nfft; i++) { + work2[n++] = greensfn[i]; + work2[n++] = ZEROF; + } + fft2->compute(work2, work2, -1); + for (int k = nzlo_in, n = 0; k <= nzhi_in; k++) + for (int j = nylo_in; j <= nyhi_in; j++) + for (int i = nxlo_in; i <= nxhi_in; i++) { + greens_real[ny_pppm * nx_pppm * k + nx_pppm * j + i] = work2[n]; + n += 2; + } + MPI_Allreduce(MPI_IN_PLACE, &greens_real.front(), nz_pppm * ny_pppm * nx_pppm, MPI_DOUBLE, + MPI_SUM, world); + int const nlocal = atom->nlocal; + int nmat = std::count_if(&imat[0], &imat[nlocal], [](int x) { + return x >= 0; + }); + MPI_Allreduce(MPI_IN_PLACE, &nmat, 1, MPI_INT, MPI_SUM, world); + double **x_ele; + memory->create(x_ele, nmat, 3, "pppm/electrode:x_ele"); + memset(&(x_ele[0][0]), 0, nmat * 3 * sizeof(double)); + double **x = atom->x; + for (int i = 0; i < nlocal; i++) { + int ipos = imat[i]; + if (ipos < 0) continue; + for (int dim = 0; dim < 3; dim++) x_ele[ipos][dim] = x[i][dim]; + } + MPI_Allreduce(MPI_IN_PLACE, &(x_ele[0][0]), nmat * 3, MPI_DOUBLE, MPI_SUM, world); + + if (conp_one_step) + one_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + else + two_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + memory->destroy(x_ele); +} + +/* ----------------------------------------------------------------------*/ + +void PPPMElectrodeIntel::one_step_multiplication(bigint *imat, vector greens_real, + double **x_ele, double **matrix, int const nmat) +{ + // map green's function in real space from mesh to particle positions + // with matrix multiplication 'W^T G W' in one steps. Uses less memory than + // two_step_multiplication + // + int const nlocal = atom->nlocal; + // double **x = atom->x; + MPI_Barrier(world); + double step1_time = MPI_Wtime(); + + // precalculate rho_1d for local electrode + vector>> rho1d_j(nlocal, + vector>(3, vector(order, 0))); + + _alignvar(FFT_SCALAR rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; + + for (int j = 0; j < nlocal; j++) { + int jpos = imat[j]; + if (jpos < 0) continue; + double *_noalias xj = x_ele[jpos]; + int njx = part2grid[j][0]; + int njy = part2grid[j][1]; + int njz = part2grid[j][2]; + FFT_SCALAR djx = njx + shiftone - (xj[0] - boxlo[0]) * delxinv; + FFT_SCALAR djy = njy + shiftone - (xj[1] - boxlo[1]) * delyinv; + FFT_SCALAR djz = njz + shiftone - (xj[2] - boxlo[2]) * delzinv; + if (_use_table) { + djx = djx * half_rho_scale + half_rho_scale_plus; + int idx = djx; + djy = djy * half_rho_scale + half_rho_scale_plus; + int idy = djy; + djz = djz * half_rho_scale + half_rho_scale_plus; + int idz = djz; +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { + rho[0][k] = rho_lookup[idx][k]; + rho[1][k] = rho_lookup[idy][k]; + rho[2][k] = rho_lookup[idz][k]; + } + } else { +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = nlower; k <= nupper; k++) { + FFT_SCALAR r1, r2, r3; + r1 = r2 = r3 = ZEROF; + + for (int l = order - 1; l >= 0; l--) { + r1 = rho_coeff[l][k] + r1 * djx; + r2 = rho_coeff[l][k] + r2 * djy; + r3 = rho_coeff[l][k] + r3 * djz; + } + rho[0][k - nlower] = r1; + rho[1][k - nlower] = r2; + rho[2][k - nlower] = r3; + } + } + for (int dim = 0; dim < 3; dim++) { + for (int oi = 0; oi < order; oi++) { rho1d_j[j][dim][oi] = (double) rho[dim][oi]; } + } + } + + // nested loops over weights of electrode atoms i and j + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + for (int ipos = 0; ipos < nmat; ipos++) { + double *_noalias xi_ele = x_ele[ipos]; + // new calculation for nx, ny, nz because part2grid available for nlocal, + // only + int nix = static_cast((xi_ele[0] - boxlo[0]) * delxinv + shift) - OFFSET; + int niy = static_cast((xi_ele[1] - boxlo[1]) * delyinv + shift) - OFFSET; + int niz = static_cast((xi_ele[2] - boxlo[2]) * delzinv + shift) - OFFSET; + FFT_SCALAR dix = nix + shiftone - (xi_ele[0] - boxlo[0]) * delxinv; + FFT_SCALAR diy = niy + shiftone - (xi_ele[1] - boxlo[1]) * delyinv; + FFT_SCALAR diz = niz + shiftone - (xi_ele[2] - boxlo[2]) * delzinv; + if (_use_table) { + dix = dix * half_rho_scale + half_rho_scale_plus; + int idx = dix; + diy = diy * half_rho_scale + half_rho_scale_plus; + int idy = diy; + diz = diz * half_rho_scale + half_rho_scale_plus; + int idz = diz; +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { + rho[0][k] = rho_lookup[idx][k]; + rho[1][k] = rho_lookup[idy][k]; + rho[2][k] = rho_lookup[idz][k]; + } + } else { +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = nlower; k <= nupper; k++) { + FFT_SCALAR r1, r2, r3; + r1 = r2 = r3 = ZEROF; + + for (int l = order - 1; l >= 0; l--) { + r1 = rho_coeff[l][k] + r1 * dix; + r2 = rho_coeff[l][k] + r2 * diy; + r3 = rho_coeff[l][k] + r3 * diz; + } + rho[0][k - nlower] = r1; + rho[1][k - nlower] = r2; + rho[2][k - nlower] = r3; + } + } + for (int j = 0; j < nlocal; j++) { + int jpos = imat[j]; + if (jpos < 0) continue; + double aij = 0.; + int njx = part2grid[j][0]; + int njy = part2grid[j][1]; + int njz = part2grid[j][2]; + for (int ni = nlower; ni <= nupper; ni++) { + double iz0 = rho[2][ni - nlower]; + int miz = ni + niz; + for (int mi = nlower; mi <= nupper; mi++) { + double iy0 = iz0 * rho[1][mi - nlower]; + int miy = mi + niy; + for (int li = nlower; li <= nupper; li++) { + int mix = li + nix; + double const ix0 = iy0 * rho[0][li - nlower]; + for (int nj = nlower; nj <= nupper; nj++) { + double jz0 = rho1d_j[j][2][nj - nlower]; + int mjz = nj + njz; + int mz = abs(mjz - miz) % nz_pppm; + for (int mj = nlower; mj <= nupper; mj++) { + double jy0 = jz0 * rho1d_j[j][1][mj - nlower]; + int mjy = mj + njy; + int my = abs(mjy - miy) % ny_pppm; + for (int lj = nlower; lj <= nupper; lj++) { + int mjx = lj + njx; + int mx = abs(mjx - mix) % nx_pppm; + double const jx0 = jy0 * rho1d_j[j][0][lj - nlower]; + aij += ix0 * jx0 * greens_real[mz * nx_pppm * ny_pppm + my * nx_pppm + mx]; + } + } + } + } + } + } + matrix[ipos][jpos] += aij / volume; + } + } + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("Single step time: {}\n", MPI_Wtime() - step1_time)); +} + +/* ----------------------------------------------------------------------*/ + +void PPPMElectrodeIntel::two_step_multiplication(bigint *imat, vector greens_real, + double **x_ele, double **matrix, int const nmat) +{ + // map green's function in real space from mesh to particle positions + // with matrix multiplication 'W^T G W' in two steps. gw is result of + // first multiplication. + int const nlocal = atom->nlocal; + MPI_Barrier(world); + double step1_time = MPI_Wtime(); + int nx_ele = nxhi_out - nxlo_out + 1; // nx_pppm + order + 1; + int ny_ele = nyhi_out - nylo_out + 1; // ny_pppm + order + 1; + int nz_ele = nzhi_out - nzlo_out + 1; // nz_pppm + order + 1; + int nxyz = nx_ele * ny_ele * nz_ele; + vector> gw(nmat, vector(nxyz, 0.)); + + _alignvar(FFT_SCALAR rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; + + // loops over weights of electrode atoms and weights of complete grid + // (nx,ny,nz) = global coords of grid pt to "lower left" of charge + // (dx,dy,dz) = distance to "lower left" grid pt + // (mx,my,mz) = global coords of moving stencil pt + for (int ipos = 0; ipos < nmat; ipos++) { + double *_noalias xi_ele = x_ele[ipos]; + // new calculation for nx, ny, nz because part2grid available for + // nlocal, only + int nix = static_cast((xi_ele[0] - boxlo[0]) * delxinv + shift) - OFFSET; + int niy = static_cast((xi_ele[1] - boxlo[1]) * delyinv + shift) - OFFSET; + int niz = static_cast((xi_ele[2] - boxlo[2]) * delzinv + shift) - OFFSET; + FFT_SCALAR dx = nix + shiftone - (xi_ele[0] - boxlo[0]) * delxinv; + FFT_SCALAR dy = niy + shiftone - (xi_ele[1] - boxlo[1]) * delyinv; + FFT_SCALAR dz = niz + shiftone - (xi_ele[2] - boxlo[2]) * delzinv; + if (_use_table) { + dx = dx * half_rho_scale + half_rho_scale_plus; + int idx = dx; + dy = dy * half_rho_scale + half_rho_scale_plus; + int idy = dy; + dz = dz * half_rho_scale + half_rho_scale_plus; + int idz = dz; +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { + rho[0][k] = rho_lookup[idx][k]; + rho[1][k] = rho_lookup[idy][k]; + rho[2][k] = rho_lookup[idz][k]; + } + } else { +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = nlower; k <= nupper; k++) { + FFT_SCALAR r1, r2, r3; + r1 = r2 = r3 = ZEROF; + + for (int l = order - 1; l >= 0; l--) { + r1 = rho_coeff[l][k] + r1 * dx; + r2 = rho_coeff[l][k] + r2 * dy; + r3 = rho_coeff[l][k] + r3 * dz; + } + rho[0][k - nlower] = r1; + rho[1][k - nlower] = r2; + rho[2][k - nlower] = r3; + } + } + for (int ni = nlower; ni <= nupper; ni++) { + double iz0 = rho[2][ni - nlower]; + int miz = ni + niz; + for (int mi = nlower; mi <= nupper; mi++) { + double iy0 = iz0 * rho[1][mi - nlower]; + int miy = mi + niy; + for (int li = nlower; li <= nupper; li++) { + int mix = li + nix; + double ix0 = iy0 * rho[0][li - nlower]; + for (int mjz = nzlo_out; mjz <= nzhi_out; mjz++) { + int mz = abs(mjz - miz) % nz_pppm; + for (int mjy = nylo_out; mjy <= nyhi_out; mjy++) { + int my = abs(mjy - miy) % ny_pppm; + for (int mjx = nxlo_out; mjx <= nxhi_out; mjx++) { + int mx = abs(mjx - mix) % nx_pppm; + gw[ipos][nx_ele * ny_ele * (mjz - nzlo_out) + nx_ele * (mjy - nylo_out) + + (mjx - nxlo_out)] += + ix0 * greens_real[mz * nx_pppm * ny_pppm + my * nx_pppm + mx]; + } + } + } + } + } + } + } + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("step 1 time: {}\n", MPI_Wtime() - step1_time)); + + // nested loop over electrode atoms i and j and stencil of i + double step2_time = MPI_Wtime(); + double **x = atom->x; + for (int i = 0; i < nlocal; i++) { + int ipos = imat[i]; + if (ipos < 0) continue; + int nix = part2grid[i][0]; + int niy = part2grid[i][1]; + int niz = part2grid[i][2]; + FFT_SCALAR dix = nix + shiftone - (x[i][0] - boxlo[0]) * delxinv; + FFT_SCALAR diy = niy + shiftone - (x[i][1] - boxlo[1]) * delyinv; + FFT_SCALAR diz = niz + shiftone - (x[i][2] - boxlo[2]) * delzinv; + if (_use_table) { + dix = dix * half_rho_scale + half_rho_scale_plus; + int idx = dix; + diy = diy * half_rho_scale + half_rho_scale_plus; + int idy = diy; + diz = diz * half_rho_scale + half_rho_scale_plus; + int idz = diz; +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { + rho[0][k] = (double) rho_lookup[idx][k]; + rho[1][k] = (double) rho_lookup[idy][k]; + rho[2][k] = (double) rho_lookup[idz][k]; + } + } else { +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = nlower; k <= nupper; k++) { + FFT_SCALAR r1, r2, r3; + r1 = r2 = r3 = ZEROF; + + for (int l = order - 1; l >= 0; l--) { + r1 = rho_coeff[l][k] + r1 * dix; + r2 = rho_coeff[l][k] + r2 * diy; + r3 = rho_coeff[l][k] + r3 * diz; + } + rho[0][k - nlower] = (double) r1; + rho[1][k - nlower] = (double) r2; + rho[2][k - nlower] = (double) r3; + } + } + for (int jpos = 0; jpos < nmat; jpos++) { + double aij = 0.; + for (int ni = nlower; ni <= nupper; ni++) { + double iz0 = rho[2][ni - nlower]; + int miz = ni + niz; + for (int mi = nlower; mi <= nupper; mi++) { + double iy0 = iz0 * rho[1][mi - nlower]; + int miy = mi + niy; + for (int li = nlower; li <= nupper; li++) { + int mix = li + nix; + double ix0 = iy0 * rho[0][li - nlower]; + int miz0 = miz - nzlo_out; + int miy0 = miy - nylo_out; + int mix0 = mix - nxlo_out; + aij += ix0 * gw[jpos][nx_ele * ny_ele * miz0 + nx_ele * miy0 + mix0]; + } + } + } + matrix[ipos][jpos] += aij / volume; + } + } + MPI_Barrier(world); + if (comm->me == 0) + utils::logmesg(lmp, fmt::format("step 2 time: {}\n", MPI_Wtime() - step2_time)); +} + +template +void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, bigint *imat, + FFT_SCALAR ***scratch_brick, + bool processing_electrode_particles) +{ + imat_cached = imat; + + FFT_SCALAR *_noalias global_density = &(scratch_brick[nzlo_out][nylo_out][nxlo_out]); + + ATOM_T *_noalias const x = buffers->get_x(0); + flt_t *_noalias const q = buffers->get_q(0); + int nlocal = atom->nlocal; + int nthr; + if (_use_lrt) + nthr = 1; + else + nthr = comm->nthreads; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE shared(nthr, nlocal, global_density, imat) if (!_use_lrt) +#endif + { + const int nix = nxhi_out - nxlo_out + 1; + const int niy = nyhi_out - nylo_out + 1; + + const flt_t lo0 = boxlo[0]; + const flt_t lo1 = boxlo[1]; + const flt_t lo2 = boxlo[2]; + const flt_t xi = delxinv; + const flt_t yi = delyinv; + const flt_t zi = delzinv; + const flt_t fshift = shift; + const flt_t fshiftone = shiftone; + const flt_t fdelvolinv = delvolinv; + + int ifrom, ito, tid; + IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr); + FFT_SCALAR *_noalias my_density = tid == 0 ? global_density : perthread_density[tid - 1]; + // clear 3d density array + memset(my_density, 0, ngrid * sizeof(FFT_SCALAR)); + + for (int i = ifrom; i < ito; i++) { + if ((imat[i] >= 0) ^ processing_electrode_particles) continue; + + int nx = part2grid[i][0]; + int ny = part2grid[i][1]; + int nz = part2grid[i][2]; + + int nysum = nlower + ny - nylo_out; + int nxsum = nlower + nx - nxlo_out; + int nzsum = (nlower + nz - nzlo_out) * nix * niy + nysum * nix + nxsum; + + FFT_SCALAR dx = nx + fshiftone - (x[i].x - lo0) * xi; + FFT_SCALAR dy = ny + fshiftone - (x[i].y - lo1) * yi; + FFT_SCALAR dz = nz + fshiftone - (x[i].z - lo2) * zi; + + _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; + + if (use_table) { + dx = dx * half_rho_scale + half_rho_scale_plus; + int idx = dx; + dy = dy * half_rho_scale + half_rho_scale_plus; + int idy = dy; + dz = dz * half_rho_scale + half_rho_scale_plus; + int idz = dz; +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { + rho[0][k] = rho_lookup[idx][k]; + rho[1][k] = rho_lookup[idy][k]; + rho[2][k] = rho_lookup[idz][k]; + } + } else { +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int k = nlower; k <= nupper; k++) { + FFT_SCALAR r1, r2, r3; + r1 = r2 = r3 = ZEROF; + + for (int l = order - 1; l >= 0; l--) { + r1 = rho_coeff[l][k] + r1 * dx; + r2 = rho_coeff[l][k] + r2 * dy; + r3 = rho_coeff[l][k] + r3 * dz; + } + rho[0][k - nlower] = r1; + rho[1][k - nlower] = r2; + rho[2][k - nlower] = r3; + } + } + + FFT_SCALAR z0 = fdelvolinv * q[i]; + +#if defined(LMP_SIMD_COMPILER) +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#endif + for (int n = 0; n < order; n++) { + int mz = n * nix * niy + nzsum; + FFT_SCALAR y0 = z0 * rho[2][n]; +#if defined(LMP_SIMD_COMPILER) +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#endif + for (int m = 0; m < order; m++) { + int mzy = m * nix + mz; + FFT_SCALAR x0 = y0 * rho[1][m]; +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) { + int mzyx = l + mzy; + my_density[mzyx] += x0 * rho[0][l]; + } + } + } + } + } + + // reduce all the perthread_densities into global_density + if (nthr > 1) { +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE shared(nthr, global_density) if (!_use_lrt) +#endif + { + int ifrom, ito, tid; + IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr); + +#if defined(LMP_SIMD_COMPILER) +#pragma simd +#endif + for (int i = ifrom; i < ito; i++) { + for (int j = 1; j < nthr; j++) { global_density[i] += perthread_density[j - 1][i]; } + } + } + } +} + +void PPPMElectrodeIntel::compute_group_group(int /*groupbit_A*/, int /*groupbit_B*/, + int /*AA_flag*/) +{ + error->all(FLERR, "group group interaction not implemented in pppm/electrode yet"); +} + +void PPPMElectrodeIntel::compute_matrix_corr(bigint *imat, double **matrix) +{ + boundcorr->matrix_corr(imat, matrix); +} + +void PPPMElectrodeIntel::compute_vector_corr(bigint *imat, double *vec) +{ + boundcorr->vector_corr(imat, vec); +} + +void PPPMElectrodeIntel::allocate() +{ + if (slabflag == 1) { + // EW3Dc dipole correction + boundcorr = new SlabDipole(lmp); + } else if (wireflag == 1) { + // EW3Dc wire correction + boundcorr = new WireDipole(lmp); + } else { + // base BoundaryCorrection -- used for ffield + boundcorr = new BoundaryCorrection(lmp); + } + + PPPM::allocate(); + /* ---------------------------------------------------------------------- + Allocate density_brick with extra padding for vector writes + ------------------------------------------------------------------------- */ + PPPMIntel::create3d_offset(electrolyte_density_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, + nxlo_out, nxhi_out, "pppm/electrode:electrolyte_density_brick"); + memory->create(electrolyte_density_fft, nfft_both, "pppm/electrode:electrolyte_density_fft"); + memory->destroy3d_offset(density_brick, nzlo_out, nylo_out, nxlo_out); + PPPMIntel::create3d_offset(density_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, + nxhi_out, "pppm:density_brick"); + + if (differentiation_flag == 1) { + memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); + PPPMIntel::create3d_offset(u_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:u_brick"); + } else { + memory->destroy3d_offset(vdx_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(vdy_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(vdz_brick, nzlo_out, nylo_out, nxlo_out); + PPPMIntel::create3d_offset(vdx_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, + nxhi_out, "pppm:vdx_brick"); + PPPMIntel::create3d_offset(vdy_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, + nxhi_out, "pppm:vdy_brick"); + PPPMIntel::create3d_offset(vdz_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, + nxhi_out, "pppm:vdz_brick"); + } +} + diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h new file mode 100644 index 0000000000..37f195b31b --- /dev/null +++ b/src/INTEL/pppm_electrode_intel.h @@ -0,0 +1,111 @@ +/* *- c++ -*- ----------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: William McDoniel (RWTH Aachen University) + Rodrigo Canales (RWTH Aachen University) + Markus Hoehnerbach (RWTH Aachen University) + W. Michael Brown (Intel) +------------------------------------------------------------------------- */ + +#ifdef KSPACE_CLASS + +// clang-format off +KSpaceStyle(pppm/electrode/intel,PPPMElectrodeIntel) +// clang-format on + +#else + +#ifndef LMP_PPPM_ELECTRODE_INTEL_H +#define LMP_PPPM_ELECTRODE_INTEL_H + +#include "pppm.h" +#include "fix_intel.h" +#include +#include "electrode_kspace.h" +#include "boundary_correction.h" +#include "pppm_intel.h" + +namespace LAMMPS_NS { + +class PPPMElectrodeIntel : public PPPMIntel, public ElectrodeKSpace { + public: + PPPMElectrodeIntel(class LAMMPS *); + virtual ~PPPMElectrodeIntel(); + virtual void init(); + virtual void setup(); + virtual void compute(int, int); + + void compute_vector(bigint *, double *); + void compute_vector_corr(bigint *, double *); + void compute_matrix(bigint *, double **); + void compute_matrix_corr(bigint *, double **); + + virtual void compute_group_group(int, int, int); + + protected: + FFT_SCALAR ***electrolyte_density_brick; + FFT_SCALAR *electrolyte_density_fft; + class BoundaryCorrection *boundcorr; + + // virtual void set_grid_global(); + // void set_grid_local(); + + virtual void allocate(); + // virtual void deallocate(); + // double compute_df_kspace(); + + private: + int compute_step; + void start_compute(); + template + void make_rho_in_brick(IntelBuffers *buffers, bigint *, + FFT_SCALAR ***, bool); + template + void make_rho_in_brick(IntelBuffers *buffers, bigint *imat, + FFT_SCALAR ***scratch_brick, bool which_particles) { + if (_use_table == 1) + make_rho_in_brick(buffers, imat, scratch_brick, + which_particles); + else + make_rho_in_brick(buffers, imat, scratch_brick, + which_particles); + } + template + void project_psi(IntelBuffers *buffers, bigint *, + double *, double *); + template + void project_psi(IntelBuffers *buffers, bigint *imat, + double *vec, double *brick_psi) { + if (_use_table == 1) + project_psi(buffers, imat, vec, + brick_psi); + else + project_psi(buffers, imat, vec, + brick_psi); + } + + + void one_step_multiplication(bigint *, std::vector, + double **, double **, int const); + void two_step_multiplication(bigint *, std::vector, + double **, double **, int const); + bool compute_vector_called; + bigint *imat_cached; +}; + +} // namespace LAMMPS_NS + +#endif +#endif + diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index 4c79ccecf5..9307ffd162 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -1155,3 +1155,16 @@ int PPPMIntel::use_base() { return _use_base; } #endif + +/* ---------------------------------------------------------------------- + allows usage in derived classes (pppm/electrode/intel) +------------------------------------------------------------------------- */ +template void PPPMIntel::particle_map(IntelBuffers *buffers); +template void PPPMIntel::particle_map(IntelBuffers *buffers); +template void PPPMIntel::particle_map(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); diff --git a/src/Makefile b/src/Makefile index d23058447a..edab4c7107 100644 --- a/src/Makefile +++ b/src/Makefile @@ -70,6 +70,7 @@ PACKAGE = \ dpd-smooth \ drude \ eff \ + electrode \ extra-compute \ extra-dump \ extra-fix \ diff --git a/src/kspace.cpp b/src/kspace.cpp index fb995fca8a..99eb4c1ac9 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -68,9 +68,11 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp) gewaldflag_6 = 0; auto_disp_flag = 0; - slabflag = 0; + conp_one_step = true; + slabflag = wireflag = 0; differentiation_flag = 0; slab_volfactor = 1; + wire_volfactor = 1; suffix_flag = Suffix::NONE; adjust_cutoff_flag = 1; scalar_pressure_flag = 0; @@ -520,6 +522,8 @@ void KSpace::modify_params(int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); if (strcmp(arg[iarg+1],"nozforce") == 0) { slabflag = 2; + } else if (strcmp(arg[iarg+1],"ew2d") == 0) { + slabflag = 3; } else { slabflag = 1; slab_volfactor = utils::numeric(FLERR,arg[iarg+1],false,lmp); @@ -530,6 +534,34 @@ void KSpace::modify_params(int narg, char **arg) "cause unphysical behavior"); } iarg += 2; + } else if (strcmp(arg[iarg],"wire") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); + if (strcmp(arg[iarg+1],"noxyforce") == 0) { + wireflag = 2; + } else { + wireflag = 1; + wire_volfactor = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (wire_volfactor <= 1.0) + error->all(FLERR,"Bad kspace_modify slab parameter"); + if (wire_volfactor < 2.0 && comm->me == 0) + error->warning(FLERR,"Kspace_modify slab param < 2.0 may " + "cause unphysical behavior"); + } + warn_nonneutral = 0; // can't use wire correction with non-neutral system + iarg += 2; + } + else if (strcmp(arg[iarg], "amat") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal kspace_modify command"); + if (!pppmflag) error->all(FLERR, "Illegal kspace_modify command 'amat'" + "available for pppm/conp, only"); + if (strcmp(arg[iarg + 1], "twostep") == 0) { + conp_one_step = false; + } else if (strcmp(arg[iarg + 1], "onestep") == 0) { + conp_one_step = true; + } else { + error->all(FLERR, "Illegal kspace_modify command"); + } + iarg += 2; } else if (strcmp(arg[iarg],"compute") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); compute_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); diff --git a/src/kspace.h b/src/kspace.h index 22453d51a8..40ac9670cd 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -51,9 +51,10 @@ class KSpace : protected Pointers { // of neighbor lists int mixflag; // 1 if geometric mixing rules are enforced // for LJ coefficients - int slabflag; + bool conp_one_step; // calculate A matrix in one step with pppm + int slabflag, wireflag; int scalar_pressure_flag; // 1 if using MSM fast scalar pressure - double slab_volfactor; + double slab_volfactor, wire_volfactor; int warn_nonneutral; // 0 = error if non-neutral system // 1 = warn once if non-neutral system diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 898fb8e412..9550271df7 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -423,8 +423,9 @@ TEST(PairStyle, plain) double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); - // skip comparing per-atom energy with total energy for "kim" - if (std::string("kim") != lmp->force->pair_style) + // skip comparing per-atom energy with total energy for "kim" and "in.conp" + if (std::string("kim") != lmp->force->pair_style && + std::string("in.conp") != test_config.input_file) EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; diff --git a/unittest/force-styles/tests/data.conp b/unittest/force-styles/tests/data.conp new file mode 100644 index 0000000000..67d1a5e18e --- /dev/null +++ b/unittest/force-styles/tests/data.conp @@ -0,0 +1,84 @@ +# written with /home/ludwig/runs/lammps/prep_unittests/./traj_to_data.py + +44 atoms +4 atom types +8 bonds +2 bond types +4 angles +1 angle types + +0.000 25.456 xlo xhi +0.000 25.456 ylo yhi +0.000 29.000 zlo zhi + +Masses + +1 196.966553 # Au1 +2 196.966553 # Au2 +3 1.008 # H1 H2 +4 15.9994 # O + +Atoms + +1 1 4 -0.848 1.000 0.000 9.000 # O +2 2 4 -0.848 12.728 0.000 9.000 # O +3 3 4 -0.848 1.000 12.228 9.000 # O +4 4 4 -0.848 12.728 12.228 9.000 # O +5 1 3 0.424 0.184 0.000 9.577 # H1 +6 2 3 0.424 11.911 0.000 9.577 # H1 +7 3 3 0.424 0.184 12.228 9.577 # H1 +8 4 3 0.424 11.911 12.228 9.577 # H1 +9 1 3 0.424 1.816 0.000 9.577 # H2 +10 2 3 0.424 13.544 0.000 9.577 # H2 +11 3 3 0.424 1.816 12.228 9.577 # H2 +12 4 3 0.424 13.544 12.228 9.577 # H2 +13 5 1 0.000 0.000 0.000 5.000 # Au1 +14 5 1 0.000 6.364 0.000 5.000 # Au1 +15 5 1 0.000 12.728 0.000 5.000 # Au1 +16 5 1 0.000 19.092 0.000 5.000 # Au1 +17 5 1 0.000 0.000 6.364 5.000 # Au1 +18 5 1 0.000 6.364 6.364 5.000 # Au1 +19 5 1 0.000 12.728 6.364 5.000 # Au1 +20 5 1 0.000 19.092 6.364 5.000 # Au1 +21 5 1 0.000 0.000 12.728 5.000 # Au1 +22 5 1 0.000 6.364 12.728 5.000 # Au1 +23 5 1 0.000 12.728 12.728 5.000 # Au1 +24 5 1 0.000 19.092 12.728 5.000 # Au1 +25 5 1 0.000 0.000 19.092 5.000 # Au1 +26 5 1 0.000 6.364 19.092 5.000 # Au1 +27 5 1 0.000 12.728 19.092 5.000 # Au1 +28 5 1 0.000 19.092 19.092 5.000 # Au1 +29 6 2 0.000 0.000 0.000 19.500 # Au2 +30 6 2 0.000 6.364 0.000 19.500 # Au2 +31 6 2 0.000 12.728 0.000 19.500 # Au2 +32 6 2 0.000 19.092 0.000 19.500 # Au2 +33 6 2 0.000 0.000 6.364 19.500 # Au2 +34 6 2 0.000 6.364 6.364 19.500 # Au2 +35 6 2 0.000 12.728 6.364 19.500 # Au2 +36 6 2 0.000 19.092 6.364 19.500 # Au2 +37 6 2 0.000 0.000 12.728 19.500 # Au2 +38 6 2 0.000 6.364 12.728 19.500 # Au2 +39 6 2 0.000 12.728 12.728 19.500 # Au2 +40 6 2 0.000 19.092 12.728 19.500 # Au2 +41 6 2 0.000 0.000 19.092 19.500 # Au2 +42 6 2 0.000 6.364 19.092 19.500 # Au2 +43 6 2 0.000 12.728 19.092 19.500 # Au2 +44 6 2 0.000 19.092 19.092 19.500 # Au2 + +Bonds + +1 1 1 5 +2 2 1 9 +3 1 2 6 +4 2 2 10 +5 1 3 7 +6 2 3 11 +7 1 4 8 +8 2 4 12 + +Angles + +1 1 5 1 9 +2 1 6 2 10 +3 1 7 3 11 +4 1 8 4 12 diff --git a/unittest/force-styles/tests/in.conp b/unittest/force-styles/tests/in.conp new file mode 100644 index 0000000000..92d2f63cd1 --- /dev/null +++ b/unittest/force-styles/tests/in.conp @@ -0,0 +1,24 @@ +variable data_file index ${input_dir}/data.conp +variable pair_style index 'zero 8.0' +variable bond_style index zero +variable angle_style index zero +variable dihedral_style index zero +variable improper_style index zero + +atom_style full +units real + +pair_style ${pair_style} +bond_style ${bond_style} +angle_style ${angle_style} +dihedral_style ${dihedral_style} +improper_style ${improper_style} + +read_data ${data_file} + +pair_coeff * * +bond_coeff * +angle_coeff * + +group bot type 1 +group top type 2 diff --git a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml new file mode 100644 index 0000000000..f0fb1d36c7 --- /dev/null +++ b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml @@ -0,0 +1,122 @@ +--- +lammps_version: 24 Dec 2020 +date_generated: Fri Nov 5 00:12:57 202 +epsilon: 1e-12 +prerequisites: ! | + atom full + pair coul/long + kspace ewald/electrode + fix electrode/conp +pre_commands: ! | + boundary p p f +post_commands: ! | + pair_modify compute no + kspace_style ewald/electrode 1.0e-10 + kspace_modify gewald 0.23118 + kspace_modify slab ew2d + fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on +input_file: in.conp +pair_style: coul/long 15.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 44 +init_vdwl: 0 +init_coul: -9.72959727118154 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 2.0780648532794574e-04 1.9949672015209092e-03 3.1005914149473983e+00 + 2 -1.6777235182686229e-02 2.1481432256291342e-03 3.0881659196467974e+00 + 3 6.0082164895560364e-04 5.1573260226633706e-03 3.1029192412328546e+00 + 4 -1.6728974802490627e-02 6.1174723156885305e-03 3.0909324782862337e+00 + 5 4.2029366155132364e-02 -2.3455526736195550e-03 -1.5659617577954639e+00 + 6 5.5635790919204925e-02 -2.4542947062522690e-03 -1.5693827709331338e+00 + 7 4.2014920784252015e-02 -7.5287470219124282e-04 -1.5671265392163825e+00 + 8 5.5808767852333477e-02 -9.9105389808567764e-04 -1.5707104957299394e+00 + 9 -5.0959878750421531e-02 -2.3630298689785432e-03 -1.5769250181497103e+00 + 10 -3.3526564930579102e-02 -2.3802275431283235e-03 -1.5617801011657177e+00 + 11 -5.1236396351794382e-02 -4.9531100598977304e-04 -1.5779995894034007e+00 + 12 -3.3740693032952136e-02 -1.0210406243571671e-03 -1.5630986537874154e+00 + 13 -1.1437102611352990e-03 -4.6454866413028723e-05 5.4282837980149275e-03 + 14 2.3914999373115440e-03 -1.6478680244651225e-04 2.9802178734319302e-02 + 15 3.9287193302652881e-05 -2.5715673267285195e-05 2.8944525105129492e-03 + 16 2.0458480716482371e-03 -1.2119161321908680e-04 3.3689550843809465e-02 + 17 -2.7146073277767458e-03 -8.2376243258224945e-04 2.6564130941474605e-02 + 18 1.3669692885198122e-03 -4.2357196145490015e-04 3.2396141113926726e-02 + 19 3.0143371860819919e-04 -8.6218593339584197e-04 2.6284521141350690e-02 + 20 1.1542435168435086e-03 -2.7252318260839162e-04 3.4237916528138131e-02 + 21 -1.2350056952573586e-03 4.8655691135364389e-04 5.9284283442393787e-03 + 22 2.3656743884722833e-03 9.6575340844312564e-04 2.9811074931784812e-02 + 23 4.6754986244969928e-05 3.0149464050351158e-04 3.4630785686112402e-03 + 24 2.0301227080749681e-03 6.3879578068684975e-04 3.3653437189053448e-02 + 25 -2.3656211013513085e-03 -8.0454594828768345e-04 2.8476980555362921e-02 + 26 1.1566723797446984e-03 -3.9614599888570650e-04 3.2873323713155919e-02 + 27 2.8784994028036509e-04 -8.3661697184444985e-04 2.8317655886021299e-02 + 28 9.3882364605486616e-04 -2.3327601777843430e-04 3.4334676606415655e-02 + 29 -4.7969977052125280e-04 -1.2933334305372763e-04 -1.2336987392568074e-02 + 30 6.4733118786855018e-05 -1.3190918849005555e-04 -1.2737933567178899e-02 + 31 2.4269094157913960e-04 -1.3093943526788605e-04 -1.2136133260084996e-02 + 32 1.7452552740941009e-04 -1.1792779046242482e-04 -1.4181538324619818e-02 + 33 -3.8366266481516418e-04 -7.1061854758754935e-05 -1.3699106365426129e-02 + 34 2.8849004082561659e-05 -5.7838605310673273e-05 -1.3764181266896892e-02 + 35 2.2648059665862354e-04 -7.2851385190898286e-05 -1.3537361892926624e-02 + 36 1.2929221129083783e-04 -4.2862960950054417e-05 -1.4926105930886916e-02 + 37 -4.7698025941706373e-04 2.9971529466656685e-04 -1.2393604822896297e-02 + 38 6.4231095731185554e-05 2.7548977518459893e-04 -1.2789498345723030e-02 + 39 2.4169204779864371e-04 3.0552093685810432e-04 -1.2193908285665970e-02 + 40 1.7324998349441787e-04 2.2898000918153319e-04 -1.4225267020837271e-02 + 41 -3.4345772150395259e-04 -9.8012060153888811e-05 -1.4482722052972288e-02 + 42 2.0345466940577996e-05 -8.5250083485344193e-05 -1.4497101004472081e-02 + 43 2.0917627239293082e-04 -1.0051271468149260e-04 -1.4335313646556430e-02 + 44 1.1456796622437166e-04 -6.7553675788590515e-05 -1.5543196158603997e-02 +run_vdwl: 0 +run_coul: -29.2317829589917 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 1 2.4590612609440857e-04 1.9614041218568765e-03 3.0874291949281156e+00 + 2 -1.6646393233505169e-02 2.1136941574791466e-03 3.0751132981100078e+00 + 3 6.3535217476582122e-04 5.1012487117746679e-03 3.0897301317927286e+00 + 4 -1.6598677148313316e-02 6.0535154567108096e-03 3.0778495346381414e+00 + 5 4.2257888534897002e-02 -2.3028533365964912e-03 -1.5593100596807519e+00 + 6 5.5690508027606674e-02 -2.4104721624763751e-03 -1.5626897542440841e+00 + 7 4.2243973130370163e-02 -7.6153220413262529e-04 -1.5604618260035836e+00 + 8 5.5862703939049151e-02 -9.9825803703213855e-04 -1.5640031014325451e+00 + 9 -5.1059409954744270e-02 -2.3195553026588225e-03 -1.5701677851024036e+00 + 10 -3.3824298857146974e-02 -2.3375522139359138e-03 -1.5551647619109399e+00 + 11 -5.1334079184640349e-02 -5.0583705005138380e-04 -1.5712298444761110e+00 + 12 -3.4037363466305995e-02 -1.0275978089057552e-03 -1.5564691026885338e+00 + 13 -1.1767076011504490e-03 -4.7681963272732622e-05 5.6177800544716184e-03 + 14 2.3826294437743313e-03 -1.6349140124449456e-04 2.9836275824428979e-02 + 15 4.1635367214844019e-05 -2.7287283914684824e-05 3.0967012748694925e-03 + 16 2.0334138778396382e-03 -1.1986039772787435e-04 3.3679727731055237e-02 + 17 -2.7026084826568802e-03 -8.1815079485725501e-04 2.6574868248546425e-02 + 18 1.3603406762441217e-03 -4.1902595052937088e-04 3.2373613783594490e-02 + 19 2.9940467686437024e-04 -8.5646794759971156e-04 2.6296909514905112e-02 + 20 1.1469475577225445e-03 -2.6907093945665369e-04 3.4197589258157093e-02 + 21 -1.2662578686531173e-03 4.9770031968890372e-04 6.1141650873547280e-03 + 22 2.3568409810394990e-03 9.5671841592085414e-04 2.9844352492872525e-02 + 23 4.8965507374742707e-05 3.1616579858330206e-04 3.6613180489820344e-03 + 24 2.0177821554069235e-03 6.3083810187911375e-04 3.3643353017422446e-02 + 25 -2.3537455003017483e-03 -7.9846295760147750e-04 2.8468250829639490e-02 + 26 1.1507655048235946e-03 -3.9159985067611968e-04 3.2839870487003722e-02 + 27 2.8582562554448933e-04 -8.3038492818153140e-04 2.8309777443009301e-02 + 28 9.3274285761093460e-04 -2.2997823984283327e-04 3.4287630335266252e-02 + 29 -4.7502414048888631e-04 -1.2847214455389338e-04 -1.2453998829891082e-02 + 30 6.3675154563757683e-05 -1.3104204562344539e-04 -1.2848240218511109e-02 + 31 2.4068203429809321e-04 -1.3007692195448727e-04 -1.2254443488117104e-02 + 32 1.7286880375664635e-04 -1.1713944254614122e-04 -1.4279748536149259e-02 + 33 -3.7975304094097081e-04 -7.0481503989777163e-05 -1.3805675914786021e-02 + 34 2.8172580422571423e-05 -5.7414812953858361e-05 -1.3867744309035909e-02 + 35 2.2448042926710653e-04 -7.2258368796574102e-05 -1.3645037267085276e-02 + 36 1.2804302797391197e-04 -4.2547023166916530e-05 -1.5019384166440138e-02 + 37 -4.7231656130618325e-04 2.9759414220405499e-04 -1.2510308090752389e-02 + 38 6.3181133759038260e-05 2.7366531591578103e-04 -1.2899551129187765e-02 + 39 2.3968383978790071e-04 3.0338116638640056e-04 -1.2311919409216518e-02 + 40 1.7159804905743481e-04 2.2744508340905202e-04 -1.4323246783684990e-02 + 41 -3.3986046011853858e-04 -9.7274166717458487e-05 -1.4583591616566855e-02 + 42 1.9775995840423025e-05 -8.4675117269366511e-05 -1.4595729099929712e-02 + 43 2.0725822207231305e-04 -9.9764702521259281e-05 -1.4437236974797736e-02 + 44 1.1345006523014169e-04 -6.7103771021495711e-05 -1.5632251527466189e-02 +... diff --git a/unittest/force-styles/tests/kspace-ewald_electrode_slab.yaml b/unittest/force-styles/tests/kspace-ewald_electrode_slab.yaml new file mode 100644 index 0000000000..b9fac9f691 --- /dev/null +++ b/unittest/force-styles/tests/kspace-ewald_electrode_slab.yaml @@ -0,0 +1,92 @@ +--- +lammps_version: 24 Aug 2020 +date_generated: Sun Feb 28 09:44:35 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long + kspace ewald/electrode +pre_commands: ! | + boundary p p f +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + pair_modify compute no + kspace_style ewald/electrode 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify slab 3.0 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -5.3361753409266011e-01 7.2474050630486397e-02 -6.4892582168941204e-01 + 2 2.2165421230159843e-01 -2.7138675475622931e-01 4.4457208586650132e-01 + 3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02 + 4 1.6009467653921222e-01 2.9594196149645171e-02 8.5910075300645775e-02 + 5 1.6281154846043450e-01 7.6523848827386901e-02 1.2400830089289680e-01 + 6 5.6482815940123376e-01 4.1388410715112561e-01 2.8179415394244917e-01 + 7 -3.2347418968868985e-01 -3.8985992716544621e-01 -5.8912235651112477e-01 + 8 -1.5697672190959872e-01 -6.1072935315288612e-01 -5.4342135647690193e-01 + 9 2.0036414047167639e-01 3.1834021781947897e-01 6.2895476343064571e-01 + 10 -4.8718325250782540e-02 1.0867974111969349e-01 1.1812338716397977e-01 + 11 -8.1947442204853740e-02 1.4701736521312425e-01 1.3219906208471702e-01 + 12 4.4443345101739523e-01 -4.1951797407500613e-01 -4.8455970153751715e-01 + 13 -1.5091465015529718e-01 1.1319749135622954e-01 1.9844251818681755e-01 + 14 -1.6824697215186588e-01 1.3301143412013644e-01 1.8777190897285814e-01 + 15 -1.3378178085909101e-01 8.5124374218749618e-02 1.5833739770846003e-01 + 16 -3.1204295604225468e-01 4.1843152851912041e-01 1.4963263649359766e+00 + 17 8.5511143393385391e-02 -3.9838711770989677e-01 -1.7490848000302388e+00 + 18 6.9767841561183264e-01 1.4639305171423875e+00 -3.0981283271233360e+00 + 19 -2.6697437980225314e-01 -7.2857256379977620e-01 1.6659099083426288e+00 + 20 -3.5571914072318572e-01 -6.3987749489841428e-01 1.5765048845575460e+00 + 21 4.4008649447955778e-01 6.1604386171178460e-01 -2.6905997408022140e+00 + 22 -2.3908793489681074e-01 -1.7899897276005095e-01 1.3460104136165247e+00 + 23 -2.4624199934626004e-01 -3.2941875813690191e-01 1.3107547628013068e+00 + 24 -3.9796432380874887e-02 1.6972667611172640e+00 -1.9461999021646923e+00 + 25 1.8342452954779850e-01 -6.8606343405120163e-01 1.0350282338917181e+00 + 26 -1.8860502022248327e-01 -9.6009532237242456e-01 9.2299303243823538e-01 + 27 -8.8701614364017456e-01 1.6758866889894808e+00 -2.3733465293128266e+00 + 28 5.6438686171708552e-01 -9.2660913774932463e-01 1.2668162312477351e+00 + 29 4.4235048312594993e-01 -8.2039621530239382e-01 1.1596423894562287e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 1 -5.3240971652478197e-01 7.2662007649900454e-02 -6.4319369060623865e-01 + 2 2.2032881756593048e-01 -2.7211835680193924e-01 4.4103068648940624e-01 + 3 -3.4442523560537473e-02 -9.4760570529239599e-03 -1.6456958006293293e-02 + 4 1.6024083918315699e-01 2.9472311151425422e-02 8.4899809110566327e-02 + 5 1.6261503246136524e-01 7.6511331500006385e-02 1.2281819080707146e-01 + 6 5.6441897462404023e-01 4.1344676319727597e-01 2.7483786019095929e-01 + 7 -3.2367777069768117e-01 -3.9036009334137783e-01 -5.8332682789170642e-01 + 8 -1.5581134124967011e-01 -6.1055500735975621e-01 -5.3657351140032716e-01 + 9 1.9938443843470044e-01 3.1796152466827426e-01 6.2450010174801451e-01 + 10 -4.8892582457538983e-02 1.0879847210697292e-01 1.1715923016758441e-01 + 11 -8.2148725964118818e-02 1.4740454521166788e-01 1.3116021963236582e-01 + 12 4.4505491208361719e-01 -4.1959653337744379e-01 -4.8065185547205869e-01 + 13 -1.5112416620011043e-01 1.1330201855747159e-01 1.9720626422247758e-01 + 14 -1.6841447561111805e-01 1.3315142218964690e-01 1.8666762212816290e-01 + 15 -1.3383846488923778e-01 8.4999260974757351e-02 1.5690684481513745e-01 + 16 -3.1328268415395372e-01 4.1914028562203065e-01 1.4905599445033182e+00 + 17 8.6544860254272910e-02 -3.9776769864878547e-01 -1.7431463319937088e+00 + 18 7.0232772906269469e-01 1.4701180246139793e+00 -3.0874003824638456e+00 + 19 -2.6819196904948334e-01 -7.3075435878278583e-01 1.6612303444152468e+00 + 20 -3.5852191542836981e-01 -6.4331427936359975e-01 1.5710944076581728e+00 + 21 4.4063933010913053e-01 6.0712871136926405e-01 -2.6801307674594952e+00 + 22 -2.3900037343651515e-01 -1.7454387596089130e-01 1.3411644457438909e+00 + 23 -2.4652348910112923e-01 -3.2571379987297244e-01 1.3056099466514122e+00 + 24 -3.8507158808220282e-02 1.6919960279067727e+00 -1.9377647455649583e+00 + 25 1.8219260769847390e-01 -6.8375891682469636e-01 1.0304856820631243e+00 + 26 -1.8859041735877854e-01 -9.5721094090409375e-01 9.1886856280288409e-01 + 27 -8.8792896329166382e-01 1.6758865392382769e+00 -2.3632721696314696e+00 + 28 5.6489553637327727e-01 -9.2622577936352402e-01 1.2615138269285648e+00 + 29 4.4266365993224582e-01 -8.2058354830293689e-01 1.1542032504117463e+00 +... diff --git a/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml b/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml new file mode 100644 index 0000000000..897046c6af --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml @@ -0,0 +1,122 @@ +--- +lammps_version: 24 Dec 2020 +date_generated: Fri Nov 5 00:12:40 202 +epsilon: 3e-12 +prerequisites: ! | + atom full + pair coul/long + kspace pppm/electrode + fix electrode/conp +pre_commands: ! | + boundary p p f +post_commands: ! | + pair_modify compute no + kspace_style pppm/electrode 1.0e-8 + kspace_modify gewald 0.23118 + kspace_modify slab 3.0 + fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on +input_file: in.conp +pair_style: coul/long 15.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 44 +init_vdwl: 0 +init_coul: -9.72956368457973 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 2.0996096688295126e-04 1.9837586784578272e-03 3.1004822661058866e+00 + 2 -1.6783332510618091e-02 2.1368843599406237e-03 3.0880130470329270e+00 + 3 6.0300296042521109e-04 5.1688381279907485e-03 3.1028182137891149e+00 + 4 -1.6735061532951016e-02 6.1290626039691926e-03 3.0907879891042787e+00 + 5 4.2014131860757836e-02 -2.3478381081741447e-03 -1.5658874682481501e+00 + 6 5.5659823770659540e-02 -2.4566144388409850e-03 -1.5693278833316524e+00 + 7 4.1999624791768837e-02 -7.5066218795250591e-04 -1.5670569809441637e+00 + 8 5.5832732887661898e-02 -9.8883264742176792e-04 -1.5706605160409159e+00 + 9 -5.0976953599115873e-02 -2.3653810185280074e-03 -1.5768945194236084e+00 + 10 -3.3513771125456553e-02 -2.3824712764542819e-03 -1.5616806812004902e+00 + 11 -5.1253442064492727e-02 -4.9304425051537818e-04 -1.5779738349804437e+00 + 12 -3.3727836471637088e-02 -1.0188844490583485e-03 -1.5630041309277052e+00 + 13 -1.1453068449918205e-03 -4.7335833322796184e-05 5.4292779404649331e-03 + 14 2.3900993287279842e-03 -1.6878550058260658e-04 2.9808528147740300e-02 + 15 4.0078428215627337e-05 -2.6184607051202192e-05 2.8941780231020006e-03 + 16 2.0473353699190532e-03 -1.2552209515767705e-04 3.3684989110503084e-02 + 17 -2.7210216747432028e-03 -8.2349543008295031e-04 2.6567504438257228e-02 + 18 1.3656002828979577e-03 -4.2323438710338844e-04 3.2404938547366535e-02 + 19 3.0785575286292754e-04 -8.6186674263511386e-04 2.6288541663855258e-02 + 20 1.1555469330548341e-03 -2.7230960410720538e-04 3.4235148032534343e-02 + 21 -1.2368093613861519e-03 4.8760847861882637e-04 5.9296798954256739e-03 + 22 2.3643140421916180e-03 9.6975102599400538e-04 2.9817231402721682e-02 + 23 4.7705653522708732e-05 3.0203836842154747e-04 3.4631818106649424e-03 + 24 2.0316297431160302e-03 6.4335031755789838e-04 3.3648629802522902e-02 + 25 -2.3728144718995481e-03 -8.0497592536520177e-04 2.8474707915345371e-02 + 26 1.1555985481661933e-03 -3.9649433660109796e-04 3.2876098209196493e-02 + 27 2.9459292459149878e-04 -8.3700881746301588e-04 2.8316136079038639e-02 + 28 9.4027352090447108e-04 -2.3371025598546488e-04 3.4325153603153864e-02 + 29 -5.2133856931286019e-04 -1.4498587872629248e-04 -1.2345168780426352e-02 + 30 7.0344538924239534e-05 -1.4805754895658217e-04 -1.2765142487049404e-02 + 31 2.7857644686035454e-04 -1.4667349483299015e-04 -1.2140095836769556e-02 + 32 1.7479865631996264e-04 -1.3335074368636167e-04 -1.4152171307753283e-02 + 33 -4.2607366742485931e-04 -7.2661709209032147e-05 -1.3713642029394969e-02 + 34 3.4224570995903638e-05 -5.9352423088201352e-05 -1.3797063100154078e-02 + 35 2.6332638434852369e-04 -7.4573909050170282e-05 -1.3548481212572648e-02 + 36 1.2956589882656453e-04 -4.4469640559386482e-05 -1.4903750420442192e-02 + 37 -5.1855202137555002e-04 3.1768672664149710e-04 -1.2402413876589045e-02 + 38 6.9744637010105812e-05 2.9379923413403353e-04 -1.2817238930047804e-02 + 39 2.7753815671547596e-04 3.2364879063853820e-04 -1.2198687630220580e-02 + 40 1.7359211286247563e-04 2.4661766514411023e-04 -1.4196607980261162e-02 + 41 -3.8501793941197326e-04 -9.8818538537991004e-05 -1.4472863167957114e-02 + 42 2.5779944975445582e-05 -8.5975255466015518e-05 -1.4504933662725365e-02 + 43 2.4535595442147983e-04 -1.0127263490049160e-04 -1.4321758087879020e-02 + 44 1.1457678622968736e-04 -6.8200688092187251e-05 -1.5499407046729322e-02 +run_vdwl: 0 +run_coul: -29.2316813907028 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 1 2.4838374656872917e-04 1.9503798034562394e-03 3.0873204052231711e+00 + 2 -1.6652792550963587e-02 2.1026197438205468e-03 3.0749612313228423e+00 + 3 6.3785681925855521e-04 5.1125747842692181e-03 3.0896293583134637e+00 + 4 -1.6605065971975544e-02 6.0649203428152273e-03 3.0777057441315332e+00 + 5 4.2242720963296253e-02 -2.3050719334345997e-03 -1.5592361839228910e+00 + 6 5.5714272244614393e-02 -2.4127241272197974e-03 -1.5626351053810144e+00 + 7 4.2228744507856290e-02 -7.5938680980838758e-04 -1.5603926173148726e+00 + 8 5.5886400463161380e-02 -9.9610508394886886e-04 -1.5639532943562695e+00 + 9 -5.1076260774663283e-02 -2.3218376339398067e-03 -1.5701372580807045e+00 + 10 -3.3811558405906050e-02 -2.3397301017438472e-03 -1.5550660295253036e+00 + 11 -5.1350900750795833e-02 -5.0363945411732182e-04 -1.5712039970018132e+00 + 12 -3.4024561045577724e-02 -1.0255079139097529e-03 -1.5563752017113677e+00 + 13 -1.1783355827329357e-03 -4.8584425213700541e-05 5.6187810005819136e-03 + 14 2.3812433011153179e-03 -1.6745821939574178e-04 2.9842604329757525e-02 + 15 4.2472634867315290e-05 -2.7784504406520025e-05 3.0964622176844463e-03 + 16 2.0348857368272374e-03 -1.2415016403438659e-04 3.3675205082768403e-02 + 17 -2.7089567432503694e-03 -8.1788662401764700e-04 2.6578231998707159e-02 + 18 1.3589859834844823e-03 -4.1869284075205470e-04 3.2382362625908795e-02 + 19 3.0575998684987125e-04 -8.5615261685325977e-04 2.6300918365183844e-02 + 20 1.1482382726252930e-03 -2.6885864047675070e-04 3.4194853807722400e-02 + 21 -1.2680891310638805e-03 4.9877122346546441e-04 6.1154164862940695e-03 + 22 2.3554944751877373e-03 9.6068685589810010e-04 2.9850487598267146e-02 + 23 4.9959016556343672e-05 3.1673714227676132e-04 3.6614479955528064e-03 + 24 2.0192733259603237e-03 6.3534849028299377e-04 3.3638585635455930e-02 + 25 -2.3608563352120492e-03 -7.9888874314704486e-04 2.8465994834953531e-02 + 26 1.1497012824588124e-03 -3.9194609517719160e-04 3.2842627585052991e-02 + 27 2.9249325092285021e-04 -8.3077344407106652e-04 2.8308269755484158e-02 + 28 9.3417705968603358e-04 -2.3040781495046122e-04 3.4278191255128265e-02 + 29 -5.1652528928022401e-04 -1.4404353042683055e-04 -1.2462150875064245e-02 + 30 6.9288940488796492e-05 -1.4710788156542428e-04 -1.2875332550432179e-02 + 31 2.7644608312646227e-04 -1.4573040212804457e-04 -1.2258366148270458e-02 + 32 1.7312052380602638e-04 -1.3246895843787410e-04 -1.4250473428514810e-02 + 33 -4.2201273060055671e-04 -7.2075937985440990e-05 -1.3820153961237674e-02 + 34 3.3549241776444101e-05 -5.8924381188893446e-05 -1.3900492261623532e-02 + 35 2.6119063773180910e-04 -7.3975274656909638e-05 -1.3656086631368750e-02 + 36 1.2829798186810346e-04 -4.4146305074977122e-05 -1.4997087695938112e-02 + 37 -5.1375024459660425e-04 3.1547360096918981e-04 -1.2519087424517244e-02 + 38 6.8697062203298376e-05 2.9188411177716024e-04 -1.2927175328444149e-02 + 39 2.7540798890579642e-04 3.2141722701931242e-04 -1.2316658300695400e-02 + 40 1.7191884579607675e-04 2.4497453169432552e-04 -1.4294679585099435e-02 + 41 -3.8125358429239026e-04 -9.8073404256391784e-05 -1.4573806404289288e-02 + 42 2.5208712883706910e-05 -8.5394829999054094e-05 -1.4603558816163324e-02 + 43 2.4329125095209290e-04 -1.0051714757303300e-04 -1.4423743772053532e-02 + 44 1.1343880007511680e-04 -6.7742613833467619e-05 -1.5588639087563610e-02 +... diff --git a/unittest/force-styles/tests/kspace-pppm_electrode_slab.yaml b/unittest/force-styles/tests/kspace-pppm_electrode_slab.yaml new file mode 100644 index 0000000000..5576b43b32 --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_electrode_slab.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 24 Aug 2020 +date_generated: Tue Sep 15 09:44:38 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long + kspace pppm/electrode +pre_commands: ! | + boundary p p f +post_commands: ! | + pair_modify compute no + kspace_style pppm/electrode 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify slab 3.0 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -5.3380089109820561e-01 7.2155327343076003e-02 -6.4995839884901041e-01 + 2 2.2185875322484680e-01 -2.7128145328928288e-01 4.4430819530383792e-01 + 3 -3.4467324963324927e-02 -9.4865187299486200e-03 -1.6672239517974551e-02 + 4 1.6001651340716752e-01 2.9558378059627823e-02 8.5693214116608518e-02 + 5 1.6275100459619232e-01 7.6584006595777354e-02 1.2426528547390091e-01 + 6 5.6490439308440110e-01 4.1320657922974241e-01 2.7969819009892993e-01 + 7 -3.2367295633243265e-01 -3.8927137728925648e-01 -5.8776997741605808e-01 + 8 -1.5718470301667112e-01 -6.1033502770849668e-01 -5.4107853000878603e-01 + 9 2.0039925806920936e-01 3.1831970411992333e-01 6.2952234063424251e-01 + 10 -4.8738273906586992e-02 1.0865586922557076e-01 1.1775613894975115e-01 + 11 -8.2016811808923964e-02 1.4705711427078272e-01 1.3222050669232832e-01 + 12 4.4462097407419726e-01 -4.1918666631706625e-01 -4.8442606160131380e-01 + 13 -1.5093249187778054e-01 1.1313415612898116e-01 1.9846286553786163e-01 + 14 -1.6836223571387490e-01 1.3293343676637576e-01 1.8754446270275082e-01 + 15 -1.3379188301418798e-01 8.5032543358977100e-02 1.5811485446172857e-01 + 16 -3.1188777394243405e-01 4.1810936604072857e-01 1.4965062866755092e+00 + 17 8.5493835186739420e-02 -3.9854229885979447e-01 -1.7493312561847554e+00 + 18 6.9867589966244481e-01 1.4639420783061876e+00 -3.0965163500459525e+00 + 19 -2.6716338145739799e-01 -7.2846039701536602e-01 1.6650917698795229e+00 + 20 -3.5626553189229609e-01 -6.3995561812940094e-01 1.5756477837397369e+00 + 21 4.4025893611471584e-01 6.1567027909101457e-01 -2.6895268769090324e+00 + 22 -2.3889778528890587e-01 -1.7883117923219155e-01 1.3448477070501001e+00 + 23 -2.4658613617888409e-01 -3.2932960799757210e-01 1.3101915149971659e+00 + 24 -3.9382183770453862e-02 1.6979935777765853e+00 -1.9453129091460315e+00 + 25 1.8341768936664590e-01 -6.8620803816262377e-01 1.0348790372420780e+00 + 26 -1.8898331950766731e-01 -9.6045905422358080e-01 9.2263060162261723e-01 + 27 -8.8703295030819751e-01 1.6763273768328995e+00 -2.3730343634314357e+00 + 28 5.6447523083760187e-01 -9.2688575759254921e-01 1.2664350211061197e+00 + 29 4.4229414645406306e-01 -8.2044679859911973e-01 1.1598111868255623e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 1 -5.3259384573169954e-01 7.2343442479244360e-02 -6.4422549162874732e-01 + 2 2.2053391498293723e-01 -2.7201364101116554e-01 4.4076949093457746e-01 + 3 -3.4447379090314430e-02 -9.4694674661238831e-03 -1.6417889942654796e-02 + 4 1.6016276682838956e-01 2.9436532624636500e-02 8.4683311995258526e-02 + 5 1.6255468363515604e-01 7.6571635959599649e-02 1.2307517890961592e-01 + 6 5.6449491946803487e-01 4.1277143164539537e-01 2.7274254189385055e-01 + 7 -3.2387631379542919e-01 -3.8977250063384861e-01 -5.8197535275639822e-01 + 8 -1.5601840043236284e-01 -6.1016244566107780e-01 -5.3423191934932091e-01 + 9 1.9941867802941349e-01 3.1794232031835917e-01 6.2506831136695484e-01 + 10 -4.8912596825589856e-02 1.0877468216161247e-01 1.1679203284472287e-01 + 11 -8.2218121418234605e-02 1.4744443377429173e-01 1.3118158753820347e-01 + 12 4.4524245399599377e-01 -4.1926593560606901e-01 -4.8051851305744731e-01 + 13 -1.5114177161990044e-01 1.1323876589364487e-01 1.9722651903331162e-01 + 14 -1.6852962599836621e-01 1.3307375667073931e-01 1.8643999170668829e-01 + 15 -1.3384866802244341e-01 8.4907777198653653e-02 1.5668357142999295e-01 + 16 -3.1312759311103316e-01 4.1881775564218482e-01 1.4907425608784677e+00 + 17 8.6528200223237872e-02 -3.9792296542860178e-01 -1.7433962300522441e+00 + 18 7.0332437793279190e-01 1.4701303297989521e+00 -3.0857920946957131e+00 + 19 -2.6838149533818761e-01 -7.3064327060441980e-01 1.6604149592304385e+00 + 20 -3.5906756327225675e-01 -6.4339255615085011e-01 1.5702378180995722e+00 + 21 4.4080988256823056e-01 6.0675455431313230e-01 -2.6790579378922010e+00 + 22 -2.3880980602786145e-01 -1.7437592573993593e-01 1.3400027081402524e+00 + 23 -2.4686646910528884e-01 -3.2562387819549216e-01 1.3050471137078268e+00 + 24 -3.8092673727206643e-02 1.6927238208250392e+00 -1.9368790735466832e+00 + 25 1.8218453365448570e-01 -6.8390524483590309e-01 1.0303361921439291e+00 + 26 -1.8896768627223459e-01 -9.5757427848097887e-01 9.1850696749362526e-01 + 27 -8.8794710219005546e-01 1.6763266026824684e+00 -2.3629604171529102e+00 + 28 5.6498494843391078e-01 -9.2650208608251761e-01 1.2611336112813445e+00 + 29 4.4260775222588289e-01 -8.2063364609097056e-01 1.1543704514456872e+00 +... From 374a1722465ae2f52f74b313404ef132388cc0aa Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Mon, 14 Feb 2022 12:46:44 +0100 Subject: [PATCH 034/343] Changed "exclude" keyword to "overlap" + added new error description to header file + minor fix in the doc file --- doc/src/create_atoms.rst | 20 ++++++++++---------- src/create_atoms.cpp | 34 +++++++++++++++++----------------- src/create_atoms.h | 8 ++++++-- 3 files changed, 33 insertions(+), 29 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 44db3a8661..5e47333b5a 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -26,7 +26,7 @@ Syntax region-ID = create atoms within this region, use NULL for entire simulation box * zero or more keyword/value pairs may be appended -* keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *units* +* keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *maxtries* or *overlap* or *units* .. parsed-literal:: @@ -50,8 +50,8 @@ Syntax *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule - *maxtries* value = N = number of tries (for a single particle) before failure - *exclude* value = radius = radius of exclusion area around existing atoms + *maxtries* value = N = number of tries (for a single particle to be created) before failure + *overlap* value = radius = the minimum distance from existing atoms (to avoid overlapping/huge forces) *units* value = *lattice* or *box* *lattice* = the geometry is defined in lattice units *box* = the geometry is defined in simulation box units @@ -66,7 +66,7 @@ Examples create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos - create_atoms 2 random 50 12345 NULL maxtries 10 exclude 2.0 + create_atoms 2 random 50 12345 NULL maxtries 10 overlap 2.0 Description """"""""""" @@ -131,7 +131,7 @@ outside a geometric boundary. .. note:: - Particles generated by the *random* style (without the *exclude* keyword) + Particles generated by the *random* style (without the *overlap* keyword) will typically be highly overlapped which will cause many interatomic potentials to compute large energies and forces. Thus you should either perform an :doc:`energy minimization ` or run dynamics with @@ -151,7 +151,7 @@ solvated with a surrounding box of water molecules. In all these cases, care should be taken to insure that new atoms do not overlap existing atoms inappropriately, especially if molecules -are being added. For this reason the *exclude* keyword is provided, +are being added. For this reason the *overlap* keyword is provided, also the :doc:`delete_atoms ` command can be used to remove overlapping atoms or molecules. @@ -297,14 +297,14 @@ rule: if your right-hand's thumb points along *R*, then your fingers wrap around the axis in the direction of rotation. The *maxtries* keyword limits the number of tries to generate coordinates -for a new particle that satisfies all requirements (region, var, exclude, +for a new particle that satisfies all requirements (region, var, overlap, ...) before the command fails. This keyword is available only with the *random* style and the default number of tries is 1000 per particle. The -use of this keyword is recommended when using the *exclude* keyword, +use of this keyword is recommended when using the *overlap* keyword, otherwise it is usually not necessary (but can be useful). -The *exclude* keyword can be used with the *random* style (and only the -*random* style) to prevent the newly created particles overlapping or being +The *overlap* keyword can be used with the *random* style (and only the +*random* style) to prevent the newly created particles from overlapping or being created too close to others. When the particles being created are **single atoms** the *radius* parameter passed with the keyword denotes the distance between particle locations/centers, meaning that all new atoms will be created diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index c4c19d2689..0636f3351c 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing author (ratio and subset) : Jake Gissinger (U Colorado) - Contributing author (maxtries & exclude) : Eugen Rozic (IRB, Zagreb) + Contributing author (maxtries & overlap) : Eugen Rozic (IRB, Zagreb) ------------------------------------------------------------------------- */ #include "create_atoms.h" @@ -140,7 +140,7 @@ void CreateAtoms::command(int narg, char **arg) quatone[0] = quatone[1] = quatone[2] = quatone[3] = 0.0; subsetflag = NONE; int subsetseed; - excludeflag = 0; + overlapflag = 0; maxtries = DEFAULT_MAXTRIES; nbasis = domain->lattice->nbasis; @@ -238,14 +238,14 @@ void CreateAtoms::command(int narg, char **arg) if (maxtries <= 0) error->all(FLERR,"Illegal create_atoms command"); iarg += 2; - } else if (strcmp(arg[iarg],"exclude") == 0) { + } else if (strcmp(arg[iarg],"overlap") == 0) { if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " - "'exclude' can only be combined with 'random' style!"); + "'overlap' can only be combined with 'random' style!"); if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - exclude_radius = utils::numeric(FLERR,arg[iarg+1],false,lmp); - if (exclude_radius <= 0) + overlap_radius = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (overlap_radius <= 0) error->all(FLERR,"Illegal create_atoms command"); - excludeflag = 1; + overlapflag = 1; iarg += 2; } else error->all(FLERR,"Illegal create_atoms command"); } @@ -273,7 +273,7 @@ void CreateAtoms::command(int narg, char **arg) // molecule random number generator, different for each proc ranmol = new RanMars(lmp, molseed+me); - // a bit of memory for tries to create molecules (if exclude/maxtries) + // a bit of memory for tries to create molecules (if overlap/maxtries) memory->create(temp_mol_coords, onemol->natoms, 3, "create_atoms:temp_mol_coords"); } @@ -673,17 +673,17 @@ void CreateAtoms::add_random() double lamda[3],*coord; double *boxlo,*boxhi; - // stuff needed for the exclude option + // stuff needed for the overlap option int nlocal = atom->nlocal; double **x = atom->x; double delx, dely, delz, distsq; - double excut, excutsq; - if (excludeflag) { - excut = exclude_radius; - // exclude option takes into account the radius of the molecule + double ocut, ocutsq; + if (overlapflag) { + ocut = overlap_radius; + // overlap option takes into account the radius of the molecule // but not the radius of a single atom (even if it is defined) - if (mode == MOLECULE) excut += onemol->molradius; - excutsq = excut*excut; + if (mode == MOLECULE) ocut += onemol->molradius; + ocutsq = ocut*ocut; } // random number generator, same for all procs @@ -751,14 +751,14 @@ void CreateAtoms::add_random() if (mode == MOLECULE) gen_mol_coords(xone, quatone); - if (excludeflag) { + if (overlapflag) { int reject = 0; for (int i = 0; i < nlocal; i++){ delx = xone[0] - x[i][0]; dely = xone[1] - x[i][1]; delz = xone[2] - x[i][2]; distsq = delx*delx + dely*dely + delz*delz; - if (distsq < excutsq){ + if (distsq < ocutsq){ reject = 1; break; } diff --git a/src/create_atoms.h b/src/create_atoms.h index 1906497dab..9e7c7dbcf3 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -34,8 +34,8 @@ class CreateAtoms : public Command { int ntype, style, mode, nregion, nbasis, nrandom, seed; int remapflag; int maxtries; - int excludeflag; - double exclude_radius; + int overlapflag; + double overlap_radius; int subsetflag; bigint nsubset; double subsetfrac; @@ -179,4 +179,8 @@ W: Specifying an 'subset' value of '0' is equivalent to no 'subset' keyword Self-explanatory. +E: Exceeded max number of tries in create_atoms + +Self-explanatory. + */ From c04f4a913f7dd75efddf8cc73ebf3ca2f2a70f0c Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens-Iwers Date: Sun, 20 Feb 2022 07:47:28 +0000 Subject: [PATCH 035/343] Thomas-Fermi --- examples/electrode/thoams-fermi/.gitignore | 3 + examples/electrode/thoams-fermi/charged.data | 600 ++++++++++++++++++ .../electrode/thoams-fermi/charged.settings | 19 + examples/electrode/thoams-fermi/tf.in | 10 + src/ELECTRODE/electrode_matrix.cpp | 20 + src/ELECTRODE/electrode_matrix.h | 4 + src/ELECTRODE/fix_electrode_conp.cpp | 61 +- src/ELECTRODE/fix_electrode_conp.h | 2 + 8 files changed, 714 insertions(+), 5 deletions(-) create mode 100644 examples/electrode/thoams-fermi/.gitignore create mode 100644 examples/electrode/thoams-fermi/charged.data create mode 100644 examples/electrode/thoams-fermi/charged.settings create mode 100644 examples/electrode/thoams-fermi/tf.in diff --git a/examples/electrode/thoams-fermi/.gitignore b/examples/electrode/thoams-fermi/.gitignore new file mode 100644 index 0000000000..af86ef1473 --- /dev/null +++ b/examples/electrode/thoams-fermi/.gitignore @@ -0,0 +1,3 @@ +*.csv +log.lammps_* +tf.data diff --git a/examples/electrode/thoams-fermi/charged.data b/examples/electrode/thoams-fermi/charged.data new file mode 100644 index 0000000000..c4e4ee8daf --- /dev/null +++ b/examples/electrode/thoams-fermi/charged.data @@ -0,0 +1,600 @@ +LAMMPS data file via write_data, version 24 Dec 2020, timestep = 0 + +288 atoms +2 atom types + +0.285001 25.325067 xlo xhi +-0.368323 24.671743 ylo yhi +-1.043333 43.303354 zlo zhi + +Masses + +1 196.966553 +2 196.966553 + +Pair Coeffs # lj/cut/coul/long + +1 0 0 +2 0 0 + +Atoms # full + +1 1 1 -0.00023 25.040066 0 8 0 1 0 +2 1 1 -0.002921 2.086672 2.086672 8 0 0 0 +3 1 1 -0.04033 2.086672 0 10.086673 0 1 0 +4 1 1 -0.012754 25.040066 2.086672 10.086673 0 0 0 +5 1 1 -0.000757 4.173345 0 8 0 1 0 +6 1 1 -0.000483 6.260016 2.086672 8 0 0 0 +7 1 1 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b/examples/electrode/thoams-fermi/tf.in new file mode 100644 index 0000000000..ee6a28f5f5 --- /dev/null +++ b/examples/electrode/thoams-fermi/tf.in @@ -0,0 +1,10 @@ +include charged.settings + +kspace_modify amat onestep + +fix fxupdate bot electrode/conp -1.0 1.805 couple top 1.0 write_mat tf.csv +fix_modify fxupdate tf 1 1.0 18.1715745 +fix_modify fxupdate tf 2 1.0 18.1715745 +run 0 + +write_data tf.data diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 4968cfd2b2..3a598b04a2 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -46,6 +46,7 @@ ElectrodeMatrix::ElectrodeMatrix(LAMMPS *lmp, int electrode_group, double eta) : groupbit = group->bitmask[igroup]; ngroup = group->count(igroup); this->eta = eta; + tfflag = false; } /* ---------------------------------------------------------------------- */ @@ -63,6 +64,13 @@ void ElectrodeMatrix::setup(std::map tag_ids, class Pair *fix_pair, tag_to_iele = tag_ids; } +/* ---------------------------------------------------------------------- */ + +void ElectrodeMatrix::setup_tf(std::map tf_types) +{ + tfflag = true; + this->tf_types = tf_types; +} /* ---------------------------------------------------------------------- */ @@ -82,6 +90,7 @@ void ElectrodeMatrix::compute_array(double **array) pair_contribution(array); self_contribution(array); electrode_kspace->compute_matrix_corr(&mpos[0], array); + if (tfflag) tf_contribution(array); // reduce coulomb matrix with contributions from all procs // all procs need to know full matrix for matrix inversion @@ -185,6 +194,17 @@ void ElectrodeMatrix::self_contribution(double **array) /* ---------------------------------------------------------------------- */ +void ElectrodeMatrix::tf_contribution(double **array) +{ + int nlocal = atom->nlocal; + int *type = atom->type; + int *mask = atom->mask; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) array[mpos[i]][mpos[i]] += tf_types[type[i]]; +} + +/* ---------------------------------------------------------------------- */ + void ElectrodeMatrix::update_mpos() { int const nall = atom->nlocal + atom->nghost; diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index 93e24cc311..229c4958b5 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -27,6 +27,7 @@ class ElectrodeMatrix : protected Pointers { ElectrodeMatrix(class LAMMPS *, int, double); ~ElectrodeMatrix() {} void setup(std::map, class Pair *, class NeighList *); + void setup_tf(std::map); void compute_array(double **); int igroup; @@ -35,6 +36,8 @@ class ElectrodeMatrix : protected Pointers { bigint ngroup; double **cutsq; double g_ewald, eta; + bool tfflag; + std::map tf_types; std::map tag_to_iele; bool assigned; std::vector mpos; @@ -45,6 +48,7 @@ class ElectrodeMatrix : protected Pointers { void update_mpos(); void pair_contribution(double **); void self_contribution(double **); + void tf_contribution(double **); double calc_erfc(double); }; diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index dadaeeebfd..8bde5c2d19 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -74,6 +74,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, vector_flag = 1; top_group = 0; intelflag = false; + tfflag = false; update_time = 0; mult_time = 0; @@ -257,7 +258,40 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, // fix_modify fxupdate set me [group1] [group2] [var] int FixElectrodeConp::modify_param(int narg, char **arg) { - if (strcmp(arg[0], "set") == 0) { + if (strcmp(arg[0], "tf") == 0) { + if (narg != 4) + error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify tf")); + tfflag = true; + // read atom type, Thomas-Fermi length, and voronoi volume (reciprocal + // number density) + int const type = utils::inumeric(FLERR, arg[1], false, lmp); + double const len = utils::numeric(FLERR, arg[2], false, lmp); + double const voronoi = utils::numeric(FLERR, arg[3], false, lmp); + // check type exists and is completely in electrode + int not_in_ele = 0; + int in_ele = 0; + for (int i = 0; i < atom->nlocal; i++) { + if (atom->type[i] == type) { + if (atom->mask[i] & groupbit) + in_ele++; + else + not_in_ele++; + } + } + MPI_Allreduce(MPI_IN_PLACE, &in_ele, 1, MPI_INT, MPI_SUM, world); + if (in_ele == 0) error->all(FLERR, "No atoms of type in electrode"); + MPI_Allreduce(MPI_IN_PLACE, ¬_in_ele, 1, MPI_INT, MPI_SUM, world); + if (not_in_ele) + error->warning(FLERR, + "Not all atoms of type in electrode; Thomas-Fermi parameters will be ignored " + "for electrolyte"); + // insert into map, replace if already exists + auto entry = tf_types.find(type); + if (entry != end(tf_types)) tf_types.erase(entry); + tf_types.insert(std::pair(type, MY_4PI * len * len / voronoi)); + return 4; + + } else if (strcmp(arg[0], "set") == 0) { if (strcmp(arg[1], "v") == 0 || strcmp(arg[1], "qsb") == 0) { if (narg != 4) error->all(FLERR, @@ -401,9 +435,25 @@ void FixElectrodeConp::post_constructor() void FixElectrodeConp::setup_post_neighbor() { + int const nlocal = atom->nlocal; + int *mask = atom->mask; + // setvars asserts: assert(setvars_groups.size() == setvars_vars.size()); assert(setvars_groups.size() == setvars_types.size()); + + // if Thomas-Fermi, make sure all electrode atoms have parameters + if (tfflag) { + int unset_tf = 0; + int *type = atom->type; + for (int i = 0; i < nlocal; i++) { + if ((groupbit & mask[i]) && (tf_types.count(type[i]) == 0)) unset_tf++; + } + MPI_Allreduce(MPI_IN_PLACE, &unset_tf, 1, MPI_INT, MPI_SUM, world); + if (unset_tf) + error->all(FLERR, fmt::format("Thomas-Fermi parameters not set for all types in electrode")); + } + // get equal-style variable ids: group_psi_var_ids = std::vector(num_of_groups, -1); for (int g = 0; g < num_of_groups; g++) { @@ -418,8 +468,6 @@ void FixElectrodeConp::setup_post_neighbor() group_psi_var_ids[g] = var_id; } - int const nlocal = atom->nlocal; - int *mask = atom->mask; // pair and list setups: evscale = force->qe2f / force->qqrd2e; @@ -428,6 +476,7 @@ void FixElectrodeConp::setup_post_neighbor() if (!(read_mat || read_inv)) { if (etypes_neighlists) neighbor->build_one(mat_neighlist, 0); array_compute->setup(tag_to_iele, pair, mat_neighlist); + if (tfflag) { array_compute->setup_tf(tf_types); } } // setup psi with target potentials std::vector mpos = local_to_matrix(); @@ -851,7 +900,6 @@ double FixElectrodeConp::compute_scalar() double FixElectrodeConp::compute_vector(int i) { - assert(i < num_of_groups); return group_psi[i]; } @@ -887,11 +935,14 @@ double FixElectrodeConp::self_energy(int eflag) int const nlocal = atom->nlocal; double const pre = eta / sqrt(MY_2PI) * qqrd2e; int *mask = atom->mask; + int *type = atom->type; double *q = atom->q; double energy = 0; for (int i = 0; i < nlocal; i++) { if (groupbit & mask[i]) { - double e = pre * q[i] * q[i]; + double const q2 = q[i] * q[i]; + double e = pre * q2; + if (tfflag && (groupbit & mask[i])) e += 0.5 * qqrd2e * q2 * tf_types[type[i]]; energy += e; if (eflag) { force->pair->ev_tally(i, i, nlocal, force->newton_pair, 0., e, 0, 0, 0, diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index f643455ae3..989806822a 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -109,6 +109,8 @@ class FixElectrodeConp : public Fix { bool etypes_neighlists; int get_top_group(); // used by ffield int top_group; // used by ffield + bool tfflag; + std::map tf_types; }; } // namespace LAMMPS_NS From 6e74d0a09a735e2d24876f8a88623d9a2473970d Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Fri, 25 Feb 2022 08:13:16 +0000 Subject: [PATCH 036/343] LAMMPS GridComm patch --- src/ELECTRODE/pppm_electrode.cpp | 66 ++++++++++---- src/ELECTRODE/pppm_electrode.h | 2 + src/INTEL/pppm_electrode_intel.cpp | 136 +++++++++++++++++++++++------ src/INTEL/pppm_electrode_intel.h | 53 +++++------ 4 files changed, 177 insertions(+), 80 deletions(-) diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 7921382455..7ecdd870dc 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -579,7 +579,6 @@ void PPPMElectrode::start_compute() void PPPMElectrode::compute_vector(bigint *imat, double *vec) { start_compute(); - double const scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); // temporarily store and switch pointers so we can use brick2fft() for // electrolyte density (without writing an additional function) @@ -602,7 +601,7 @@ void PPPMElectrode::compute_vector(bigint *imat, double *vec) } fft1->compute(work1, work1, -1); - // k->r FFT of Green's * electrolyte density = brick_psi + // k->r FFT of Green's * electrolyte density = u_brick for (int i = 0, n = 0; i < nfft; i++) { work2[n] = work1[n] * greensfn[i]; n++; @@ -610,18 +609,23 @@ void PPPMElectrode::compute_vector(bigint *imat, double *vec) n++; } fft2->compute(work2, work2, 1); - vector brick_psi(nz_pppm * ny_pppm * nx_pppm, 0.); for (int k = nzlo_in, n = 0; k <= nzhi_in; k++) for (int j = nylo_in; j <= nyhi_in; j++) for (int i = nxlo_in; i <= nxhi_in; i++) { - brick_psi[ny_pppm * nx_pppm * k + nx_pppm * j + i] = work2[n]; + u_brick[k][j][i] = work2[n]; n += 2; } - MPI_Allreduce(MPI_IN_PLACE, &brick_psi.front(), nz_pppm * ny_pppm * nx_pppm, MPI_DOUBLE, MPI_SUM, - world); + gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); + project_psi(imat, vec); + compute_vector_called = true; +} - // project brick_psi with weight matrix +void PPPMElectrode::project_psi(bigint *imat, double *vec) +{ + // project u_brick with weight matrix double **x = atom->x; + double const scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); for (int i = 0; i < atom->nlocal; i++) { int ipos = imat[i]; if (ipos < 0) continue; @@ -639,28 +643,18 @@ void PPPMElectrode::compute_vector(bigint *imat, double *vec) for (int ni = nlower; ni <= nupper; ni++) { double iz0 = rho1d[2][ni]; int miz = ni + niz; - // int debug_miz = miz; - while (miz < 0) miz += nz_pppm; - miz = miz % nz_pppm; for (int mi = nlower; mi <= nupper; mi++) { double iy0 = iz0 * rho1d[1][mi]; int miy = mi + niy; - // int debug_miy = miy; - while (miy < 0) miy += ny_pppm; - miy = miy % ny_pppm; for (int li = nlower; li <= nupper; li++) { int mix = li + nix; - // int debug_mix = mix; - while (mix < 0) mix += nx_pppm; - mix = mix % nx_pppm; double ix0 = iy0 * rho1d[0][li]; - v += ix0 * brick_psi[ny_pppm * nx_pppm * miz + nx_pppm * miy + mix]; + v += ix0 * u_brick[miz][miy][mix]; } } } vec[ipos] += v * scaleinv; } - compute_vector_called = true; } /* ---------------------------------------------------------------------- ------------------------------------------------------------------------- @@ -921,6 +915,9 @@ void PPPMElectrode::allocate() nxlo_out, nxhi_out, "pppm/electrode:electrolyte_density_brick"); memory->create(electrolyte_density_fft, nfft_both, "pppm/electrode:electrolyte_density_fft"); PPPM::allocate(); + if (differentiation_flag != 1) + memory->create3d_offset(u_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:u_brick"); } /* ---------------------------------------------------------------------- @@ -934,8 +931,8 @@ void PPPMElectrode::deallocate() memory->destroy(electrolyte_density_fft); memory->destroy3d_offset(density_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); if (differentiation_flag == 1) { - memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); memory->destroy(sf_precoeff1); memory->destroy(sf_precoeff2); memory->destroy(sf_precoeff3); @@ -969,6 +966,37 @@ void PPPMElectrode::deallocate() memory->destroy(gc_buf2); } +void PPPMElectrode::allocate_peratom() +{ + peratom_allocate_flag = 1; + + memory->create3d_offset(v0_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v0_brick"); + memory->create3d_offset(v1_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v1_brick"); + memory->create3d_offset(v2_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v2_brick"); + memory->create3d_offset(v3_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v3_brick"); + memory->create3d_offset(v4_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v4_brick"); + memory->create3d_offset(v5_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v5_brick"); + + // use same GC ghost grid object for peratom grid communication + // but need to reallocate a larger gc_buf1 and gc_buf2 + + if (differentiation_flag) + npergrid = 6; + else + npergrid = 7; + + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + memory->create(gc_buf1, npergrid * ngc_buf1, "pppm:gc_buf1"); + memory->create(gc_buf2, npergrid * ngc_buf2, "pppm:gc_buf2"); +} + /* ---------------------------------------------------------------------- set global size of PPPM grid = nx,ny,nz_pppm used for charge accumulation, FFTs, and electric field interpolation diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index 7fadf8fb2c..f3c4a9a13f 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -80,6 +80,7 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { virtual void allocate(); virtual void deallocate(); + virtual void allocate_peratom(); double compute_df_kspace(); // double estimate_ik_error(double, double, bigint); virtual double compute_qopt(); @@ -115,6 +116,7 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { int compute_step; void start_compute(); void make_rho_in_brick(bigint *, FFT_SCALAR ***, bool); + void project_psi(bigint *, double *vec); void one_step_multiplication(bigint *, std::vector, double **, double **, int const); void two_step_multiplication(bigint *, std::vector, double **, double **, int const); bool compute_vector_called; diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 917c07c24c..ee065ae603 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -80,6 +80,8 @@ PPPMElectrodeIntel::~PPPMElectrodeIntel() { memory->destroy3d_offset(electrolyte_density_brick, nzlo_out, nylo_out, nxlo_out); memory->destroy(electrolyte_density_fft); + if ((differentiation_flag != 1) && !peratom_allocate_flag) + memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); delete boundcorr; } @@ -158,8 +160,10 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) { #ifdef _LMP_INTEL_OFFLOAD if (_use_base) { - PPPM::compute(eflag, vflag); - return; + error->all(FLERR, "Cannot use pppm/electrode/intel with offload"); + // PPPM::compute(eflag, vflag); + // would work if the above line referred to PPPMElectrode + // but the required multiple inheritances would be insane } #endif @@ -343,7 +347,7 @@ void PPPMElectrodeIntel::compute_vector(bigint *imat, double *vec) } fft1->compute(work1, work1, -1); - // k->r FFT of Green's * electrolyte density = brick_psi + // k->r FFT of Green's * electrolyte density = u_brick for (int i = 0, n = 0; i < nfft; i++) { work2[n] = work1[n] * greensfn[i]; n++; @@ -351,35 +355,33 @@ void PPPMElectrodeIntel::compute_vector(bigint *imat, double *vec) n++; } fft2->compute(work2, work2, 1); - int const brick_size = nz_pppm * ny_pppm * nx_pppm; - double *brick_psi = new double[brick_size]; - memset(brick_psi, 0, brick_size * sizeof(double)); + for (int k = nzlo_in, n = 0; k <= nzhi_in; k++) for (int j = nylo_in; j <= nyhi_in; j++) for (int i = nxlo_in; i <= nxhi_in; i++) { - brick_psi[ny_pppm * nx_pppm * k + nx_pppm * j + i] = work2[n]; + u_brick[k][j][i] = work2[n]; n += 2; } - MPI_Allreduce(MPI_IN_PLACE, &brick_psi[0], brick_size, MPI_DOUBLE, MPI_SUM, world); + + gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + MPI_FFT_SCALAR); switch (fix->precision()) { case FixIntel::PREC_MODE_MIXED: - project_psi(fix->get_mixed_buffers(), imat, vec, brick_psi); + project_psi(fix->get_mixed_buffers(), imat, vec); break; case FixIntel::PREC_MODE_DOUBLE: - project_psi(fix->get_double_buffers(), imat, vec, brick_psi); + project_psi(fix->get_double_buffers(), imat, vec); break; default: - project_psi(fix->get_single_buffers(), imat, vec, brick_psi); + project_psi(fix->get_single_buffers(), imat, vec); } compute_vector_called = true; - delete[] brick_psi; } -// project brick_psi with weight matrix +// project u_brick with weight matrix template -void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint *imat, double *vec, - double *brick_psi) +void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint *imat, double *vec) { ATOM_T *_noalias const x = buffers->get_x(0); @@ -472,27 +474,20 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint #endif for (int n = 0; n < order; n++) { int miz = nlower + n + nz; - while (miz < 0) miz += nz_pppm; - miz = miz % nz_pppm; - FFT_SCALAR y0 = rho[2][n]; + FFT_SCALAR z0 = rho[2][n]; #if defined(LMP_SIMD_COMPILER) #pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #endif for (int m = 0; m < order; m++) { int miy = nlower + m + ny; - while (miy < 0) miy += ny_pppm; - miy = miy % ny_pppm; - FFT_SCALAR x0 = y0 * rho[1][m]; + FFT_SCALAR y0 = z0 * rho[1][m]; #if defined(LMP_SIMD_COMPILER) #pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) #pragma simd #endif for (int l = 0; l < order; l++) { int mix = nlower + l + nx; - while (mix < 0) mix += nx_pppm; - mix = mix % nx_pppm; - int mzyx = ny_pppm * nx_pppm * miz + nx_pppm * miy + mix; - v += x0 * rho[0][l] * brick_psi[mzyx]; + v += y0 * rho[0][l] * u_brick[miz][miy][mix]; } } } @@ -1047,11 +1042,10 @@ void PPPMElectrodeIntel::allocate() PPPMIntel::create3d_offset(density_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, "pppm:density_brick"); - if (differentiation_flag == 1) { + if ((differentiation_flag == 1) || u_brick != nullptr) { memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); - PPPMIntel::create3d_offset(u_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, - "pppm:u_brick"); - } else { + } + if (differentiation_flag != 1) { memory->destroy3d_offset(vdx_brick, nzlo_out, nylo_out, nxlo_out); memory->destroy3d_offset(vdy_brick, nzlo_out, nylo_out, nxlo_out); memory->destroy3d_offset(vdz_brick, nzlo_out, nylo_out, nxlo_out); @@ -1062,5 +1056,89 @@ void PPPMElectrodeIntel::allocate() PPPMIntel::create3d_offset(vdz_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, "pppm:vdz_brick"); } + PPPMIntel::create3d_offset(u_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:u_brick"); // use u_brick in project_psi } +void PPPMElectrodeIntel::allocate_peratom() +{ + // duplicated to avoid reallocating u_brick + peratom_allocate_flag = 1; + + memory->create3d_offset(v0_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v0_brick"); + + memory->create3d_offset(v1_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v1_brick"); + memory->create3d_offset(v2_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v2_brick"); + memory->create3d_offset(v3_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v3_brick"); + memory->create3d_offset(v4_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v4_brick"); + memory->create3d_offset(v5_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, + "pppm:v5_brick"); + + // use same GC ghost grid object for peratom grid communication + // but need to reallocate a larger gc_buf1 and gc_buf2 + + if (differentiation_flag) + npergrid = 6; + else + npergrid = 7; + + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); + memory->create(gc_buf1, npergrid * ngc_buf1, "pppm:gc_buf1"); + memory->create(gc_buf2, npergrid * ngc_buf2, "pppm:gc_buf2"); +} + +void PPPMElectrodeIntel::deallocate() +{ + // duplicated to always deallocate u_brick + memory->destroy3d_offset(density_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); + + if (differentiation_flag == 1) { + memory->destroy(sf_precoeff1); + memory->destroy(sf_precoeff2); + memory->destroy(sf_precoeff3); + memory->destroy(sf_precoeff4); + memory->destroy(sf_precoeff5); + memory->destroy(sf_precoeff6); + } else { + memory->destroy3d_offset(vdx_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(vdy_brick, nzlo_out, nylo_out, nxlo_out); + memory->destroy3d_offset(vdz_brick, nzlo_out, nylo_out, nxlo_out); + } + + memory->destroy(density_fft); + memory->destroy(greensfn); + memory->destroy(work1); + memory->destroy(work2); + memory->destroy(vg); + + if (triclinic == 0) { + memory->destroy1d_offset(fkx, nxlo_fft); + memory->destroy1d_offset(fky, nylo_fft); + memory->destroy1d_offset(fkz, nzlo_fft); + } else { + memory->destroy(fkx); + memory->destroy(fky); + memory->destroy(fkz); + } + + memory->destroy(gf_b); + if (stagger_flag) gf_b = nullptr; + memory->destroy2d_offset(rho1d, -order_allocated / 2); + memory->destroy2d_offset(drho1d, -order_allocated / 2); + memory->destroy2d_offset(rho_coeff, (1 - order_allocated) / 2); + memory->destroy2d_offset(drho_coeff, (1 - order_allocated) / 2); + + delete fft1; + delete fft2; + delete remap; + delete gc; + memory->destroy(gc_buf1); + memory->destroy(gc_buf2); +} diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h index 37f195b31b..b26035e112 100644 --- a/src/INTEL/pppm_electrode_intel.h +++ b/src/INTEL/pppm_electrode_intel.h @@ -41,70 +41,59 @@ namespace LAMMPS_NS { class PPPMElectrodeIntel : public PPPMIntel, public ElectrodeKSpace { public: PPPMElectrodeIntel(class LAMMPS *); - virtual ~PPPMElectrodeIntel(); - virtual void init(); - virtual void setup(); - virtual void compute(int, int); + ~PPPMElectrodeIntel(); + void init(); + void setup(); + void compute(int, int); void compute_vector(bigint *, double *); void compute_vector_corr(bigint *, double *); void compute_matrix(bigint *, double **); void compute_matrix_corr(bigint *, double **); - virtual void compute_group_group(int, int, int); + void compute_group_group(int, int, int); protected: FFT_SCALAR ***electrolyte_density_brick; FFT_SCALAR *electrolyte_density_fft; class BoundaryCorrection *boundcorr; - // virtual void set_grid_global(); - // void set_grid_local(); - - virtual void allocate(); - // virtual void deallocate(); - // double compute_df_kspace(); + void allocate(); + void deallocate(); + void allocate_peratom(); private: int compute_step; void start_compute(); template - void make_rho_in_brick(IntelBuffers *buffers, bigint *, - FFT_SCALAR ***, bool); + void make_rho_in_brick(IntelBuffers *buffers, bigint *, FFT_SCALAR ***, bool); template void make_rho_in_brick(IntelBuffers *buffers, bigint *imat, - FFT_SCALAR ***scratch_brick, bool which_particles) { + FFT_SCALAR ***scratch_brick, bool which_particles) + { if (_use_table == 1) - make_rho_in_brick(buffers, imat, scratch_brick, - which_particles); + make_rho_in_brick(buffers, imat, scratch_brick, which_particles); else - make_rho_in_brick(buffers, imat, scratch_brick, - which_particles); + make_rho_in_brick(buffers, imat, scratch_brick, which_particles); } template - void project_psi(IntelBuffers *buffers, bigint *, - double *, double *); + void project_psi(IntelBuffers *buffers, bigint *, double *); template - void project_psi(IntelBuffers *buffers, bigint *imat, - double *vec, double *brick_psi) { + void project_psi(IntelBuffers *buffers, bigint *imat, double *vec) + { if (_use_table == 1) - project_psi(buffers, imat, vec, - brick_psi); + project_psi(buffers, imat, vec); else - project_psi(buffers, imat, vec, - brick_psi); + project_psi(buffers, imat, vec); } - - void one_step_multiplication(bigint *, std::vector, - double **, double **, int const); - void two_step_multiplication(bigint *, std::vector, - double **, double **, int const); + void one_step_multiplication(bigint *, std::vector, double **, double **, int const); + void two_step_multiplication(bigint *, std::vector, double **, double **, int const); bool compute_vector_called; bigint *imat_cached; }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif From 0edda42eee862905354b0a58cd22581ad63f1df2 Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens Date: Tue, 1 Mar 2022 17:58:56 +0100 Subject: [PATCH 037/343] Bugfix macro inversion --- src/ELECTRODE/fix_electrode_conp.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 8bde5c2d19..8d55723168 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -867,9 +867,9 @@ void FixElectrodeConp::compute_macro_matrices() std::vector work(lwork); std::vector tmp(lwork); - for (int i = 0; i < m; i++) { - for (int j = 0; j < m; j++) { - int idx = i * ngroup + j; + for (int i = 0; i < num_of_groups; i++) { + for (int j = 0; j < num_of_groups; j++) { + int idx = i * num_of_groups + j; tmp[idx] = macro_capacitance[i][j]; } } From 4c57b8f1db2375c007608c2a1087e175a8932822 Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens Date: Mon, 28 Feb 2022 17:21:58 +0100 Subject: [PATCH 038/343] Remove duplicate etypes setting --- src/ELECTRODE/fix_electrode_conp.cpp | 6 ------ 1 file changed, 6 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 8d55723168..dc72583e34 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -185,12 +185,6 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, } else { error->all(FLERR, "Invalid argument after ffield keyword"); } - } else if ((strcmp(arg[iarg], "etypes") == 0)) { - if (iarg + 2 > narg) error->all(FLERR, "Need one argument after etypes command"); - int ilo, ihi; - utils::bounds(FLERR, arg[++iarg], 1, atom->ntypes, ilo, ihi, error); - for (int i = ilo; i <= ihi; ++i) etypes.push_back(i); - etypes_neighlists = true; } else { error->all(FLERR, "Illegal fix electrode/conp command"); } From 7215939a890cc427c07ec6a3e2b86f8143b2e826 Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens-Iwers Date: Wed, 16 Mar 2022 10:47:56 +0000 Subject: [PATCH 039/343] Streamline documentation --- doc/src/Commands_fix.rst | 7 +- doc/src/Commands_kspace.rst | 1 + doc/src/Packages_details.rst | 11 +-- doc/src/fix.rst | 4 +- doc/src/fix_electrode_conp.rst | 118 ++++++++++++++++++++++++------- doc/src/fix_electrode_conq.rst | 61 ---------------- doc/src/fix_electrode_thermo.rst | 65 ----------------- doc/src/kspace_modify.rst | 4 ++ doc/src/kspace_style.rst | 12 +++- 9 files changed, 121 insertions(+), 162 deletions(-) delete mode 100644 doc/src/fix_electrode_conq.rst delete mode 100644 doc/src/fix_electrode_thermo.rst diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 1a29b7adce..7b31f56b46 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -67,8 +67,11 @@ OPT. * :doc:`efield ` * :doc:`ehex ` * :doc:`electrode/conp ` - * :doc:`electrode/conq ` - * :doc:`electrode/thermo ` + * :doc:`electrode/conq ` + * :doc:`electrode/thermo ` + * :doc:`electrode/conp (i) ` + * :doc:`electrode/conq (i) ` + * :doc:`electrode/thermo (i) ` * :doc:`electron/stopping ` * :doc:`electron/stopping/fit ` * :doc:`enforce2d (k) ` diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 83a8baf6b5..efaa321f7d 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -43,4 +43,5 @@ OPT. * :doc:`pppm/tip4p (o) ` * :doc:`pppm/dielectric ` * :doc:`pppm/electrode ` + * :doc:`pppm/electrode (i) ` * :doc:`scafacos ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 9f04d21928..5d886ec0d6 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -774,25 +774,28 @@ tools/eff; see its README file. .. _PKG-ELECTRODE: ELECTRODE package --------------------- +----------------- **Contents:** The ELECTRODE package allows the user to enforce a constant potential method for groups of atoms that interact with the remaining atoms as electrolyte. -**Authors:** The ELECTRODE library is written and maintained by Ludwig Ahrens-Iwers -(TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and Robert Meissner (TUHH, Hamburg, Germany). +**Authors:** The ELECTRODE library is written and maintained by Ludwig +Ahrens-Iwers (TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and +Robert Meissner (TUHH, Hamburg, Germany). **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. +This package has :ref:`specific installation instructions ` on the +:doc:`Build extras ` page. **Supporting info:** * :doc:`fix electrode/conp ` ---------- + .. _PKG-EXTRA-COMPUTE: EXTRA-COMPUTE package diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 5f772ecd22..f236a997ea 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -210,8 +210,8 @@ accelerated styles exist. * :doc:`efield ` - impose electric field on system * :doc:`ehex ` - enhanced heat exchange algorithm * :doc:`electrode/conp ` - impose electric potential -* :doc:`electrode/conq ` - impose total electric charge -* :doc:`electrode/thermo ` - apply thermo-potentiostat +* :doc:`electrode/conq ` - impose total electric charge +* :doc:`electrode/thermo ` - apply thermo-potentiostat * :doc:`electron/stopping ` - electronic stopping power as a friction force * :doc:`electron/stopping/fit ` - electronic stopping power as a friction force * :doc:`enforce2d ` - zero out z-dimension velocity and force diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst index fa25e28f91..45c0a56198 100644 --- a/doc/src/fix_electrode_conp.rst +++ b/doc/src/fix_electrode_conp.rst @@ -1,65 +1,98 @@ .. index:: fix electrode/conp +.. index:: fix electrode/conq +.. index:: fix electrode/thermo +.. index:: fix electrode/conp/intel +.. index:: fix electrode/conq/intel +.. index:: fix electrode/thermo/intel fix electrode/conp command ========================== +fix electrode/conq command +========================== + +fix electrode/thermo command +============================ + +fix electrode/conp/intel command +================================ + +fix electrode/conq/intel command +================================ + +fix electrode/thermo/intel command +================================== + Syntax """""" .. parsed-literal:: - fix ID group-ID charge_udpate potential eta keyword values ... + fix ID group-ID electrode/conp potential eta keyword values ... + fix ID group-ID electrode/conq charge eta keyword values ... + fix ID group-ID electrode/thermo potential eta temp T_v tau_v keyword values ... -* ID = name of fix -* group-ID = name of group fix is applied to -* potential = electric potential in Volts -* eta = reciprocal width of electrode charge densities +* ID, group-ID are documented in fix command +* mode = electrode/conp or electrode/conq or electrode/thermo +* potential = electrode potential +* charge = electrode charge +* eta = reciprocal width of electrode charge smearing +* T_v = temperature of thermo-potentiostat +* tau_v = time constant of thermo-potentiostat .. parsed-literal:: *symm(etry) on/off* - turn on/off charge neutrality constraint - *couple * - group-ID = add another group of electrode atoms - potential = electric potential in volts applied to this electrode - *etypes * - specify atom types exclusive to the electrode for optimized neighbor - lists + turn on/off charge neutrality constraint for the electrodes + *couple group-ID value* + group-ID = group of atoms treated as additional electrode + value = electric potential or charge on this electrode + *etypes values = atom types* + specify atom types exclusive to the electrode for optimized neighbor lists *ffield on/off* turn on/off finite-field implementation - *write_mat * + *write_mat filename* write elastance matrix to file - *write_inv * + *write_inv filename* write inverted matrix to file - *read_mat * + *read_mat filename* read elastance matrix from file - *read_inv * + *read_inv filename* read inverted matrix from file - Examples """""""" .. code-block:: LAMMPS - fix fxconp electrodes electrode/conp 0.0 1.805 symm on - fix fxconp bot electrode/conp -1.0 1.805 couple top 1.0 write_inv inv.csv symm on + fix fxconp bot electrode/conp -1.0 1.805 couple top 1.0 couple ref 0.0 write_inv inv.csv symm on + fix fxconp electrodes electrode/conq 0.0 1.805 + fix fxconp bot electrode/thermo -1.0 1.805 temp 298 100 couple top 1.0 Description """"""""""" -The fix electrode/conp implements a constant potential method (CPM) -(:ref:`Siepmann `, :ref:`Reed `). Charges of groups specified -as group-ID and with the `couple` keyword are adapted to meet their respective +fix electrode/conp mode implements a constant potential method (CPM) +(:ref:`Siepmann `, :ref:`Reed `). Charges of groups specified +via group-ID and optionally with the `couple` keyword are adapted to meet their respective potential at every time step. An arbitrary number of electrodes can be set but -the respective groups may not overlap. Electrode charges have a Gaussian charge -distribution with reciprocal width eta. The energy minimization is achieved via +the respective groups may not overlap. Electrode charges have a Gaussian charge +distribution with reciprocal width eta. The energy minimization is achieved via matrix inversion :ref:`(Wang) `. -The fix necessitates the use of a long range solver that can provide the matrix +fix electrode/conq enforces a total charge specified in the input on each electrode. The energy is +minimized w.r.t. the charge distribution within the electrode. + +fix electrode/thermo implements a thermo-potentiostat :ref:`(Deissenbeck) +`. Temperature and time constant of the thermo-potentiostat need +to be specified using the temp keyword. Currently, only two electrodes are possible with +this style. + +This fix necessitates the use of a long range solver that calculates and provides the matrix of electrode-electrode interactions and a vector of electrode-electrolyte -interactions. The Kspace styles *ewald/electrode* and *pppm/electrode* -:ref:`(Ahrens-Iwers) ` are created specifically for this task. +interactions. The Kspace styles *ewald/electrode*, *pppm/electrode* and +*pppm/electrode/intel* are created specifically for this task +:ref:`(Ahrens-Iwers) `. For systems with non-periodic boundaries in one or two directions dipole corrections are available with the :doc:`kspace_modify `. For @@ -72,10 +105,33 @@ by setting "slab ew2d": kspace_modify wire kspace_modify slab ew2d +Two implementations for the calculation of the elastance matrix are available +with pppm and can be selected using the *amat onestep/twostep* keyword. +*onestep* is the default; *twostep* can be faster for large electrodes and a +moderate mesh size but requires more memory. + +.. code-block:: LAMMPS + + kspace_modify amat onestep/twostep + + +The *fix_modify tf* option allows to specify Thomas-Fermi parameters (:ref:`Scalfi `) for each atom type. + +.. code-block:: LAMMPS + + fix_modify ID tf type length voronoi + + +If this option is used parameters must be set for all atom types of the electrode. + .. warning:: Atom positions of electrode particles have to be fixed at all times. +The parallelization for the fix works best if electrode atoms are evenly +distributed across processors. For a system with two electrodes at the bottom +and top of the cell this can be achieved with *processors * * 2*. + ---------- .. _Siepmann: @@ -90,6 +146,10 @@ by setting "slab ew2d": **(Wang)** Wang *et al.*, J. Chem. Phys. 141, 184102 (2014). +.. _Deissenbeck: + +**(Deissenbeck)** Deissenbeck *et al.*, Phys. Rev. Letters 126, 136803 (2021). + .. _Ahrens-Iwers: **(Ahrens-Iwers)** Ahrens-Iwers and Meissner, J. Chem. Phys. 155, 104104 (2021). @@ -98,3 +158,7 @@ by setting "slab ew2d": **(Hu)** Hu, J. Chem. Theory Comput. 10, 5254 (2014). +.. _Scalfi: + +**(Scalfi)** Scalfi *et al.*, J. Chem. Phys., 153, 174704 (2020). + diff --git a/doc/src/fix_electrode_conq.rst b/doc/src/fix_electrode_conq.rst deleted file mode 100644 index 697f2fcdbf..0000000000 --- a/doc/src/fix_electrode_conq.rst +++ /dev/null @@ -1,61 +0,0 @@ -.. index:: fix electrode/conq - -fix electrode/conq command -========================== - -Syntax -"""""" - -.. parsed-literal:: - - fix ID group-ID charge_udpate potential eta keyword values ... - -* ID = name of fix -* group-ID = name of group fix is applied to -* potential = electric potential in Volts -* eta = reciprocal width of electrode charge densities - -.. parsed-literal:: - - *couple * - group-ID = add another group of electrode atoms - potential = electric potential in volts applied to this electrode - *etypes * - specify atom types exclusive to the electrode for optimized neighbor - lists - *ffield on/off* - turn on/off finite-field implementation - *write_mat * - write elastance matrix to file - *write_inv * - write inverted matrix to file - *read_mat * - read elastance matrix from file - *read_inv * - read inverted matrix from file - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix fxconq electrodes electrode/conq 0.0 1.805 symm on - fix fxconq bot electrode/conq -1.0 1.805 couple top 1.0 write_inv inv.csv symm on - -Description -""""""""""" - -Lorem ipsum - -.. code-block:: LAMMPS - - kspace_modify slab - kspace_modify wire - kspace_modify slab ew2d - -.. warning:: - - Atom positions of electrode particles have to be fixed at all times. - ----------- diff --git a/doc/src/fix_electrode_thermo.rst b/doc/src/fix_electrode_thermo.rst deleted file mode 100644 index 6bb839e683..0000000000 --- a/doc/src/fix_electrode_thermo.rst +++ /dev/null @@ -1,65 +0,0 @@ -.. index:: fix electrode/thermo - -fix electrode/thermo command -============================ - -Syntax -"""""" - -.. parsed-literal:: - - fix ID group-ID charge_udpate potential eta temp T_v tau_v keyword values ... - -* ID = name of fix -* group-ID = name of group fix is applied to -* potential = electric potential in Volts -* eta = reciprocal width of electrode charge densities -* T_v temperature parameter of thermo-potentiostat -* tau_v time parameter of thermo-potentiostat - -.. parsed-literal:: - - *symm(etry) on/off* - turn on/off charge neutrality constraint - *couple * - group-ID = add another group of electrode atoms - potential = electric potential in volts applied to this electrode - *etypes * - specify atom types exclusive to the electrode for optimized neighbor - lists - *ffield on/off* - turn on/off finite-field implementation - *write_mat * - write elastance matrix to file - *write_inv * - write inverted matrix to file - *read_mat * - read elastance matrix from file - *read_inv * - read inverted matrix from file - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix fxthermo electrodes electrode/thermo 0.0 1.805 symm on - fix fxthermo bot electrode/thermo -1.0 1.805 couple top 1.0 write_inv inv.csv symm on - -Description -""""""""""" - -Lorem ipsum - -.. code-block:: LAMMPS - - kspace_modify slab - kspace_modify wire - kspace_modify slab ew2d - -.. warning:: - - Atom positions of electrode particles have to be fixed at all times. - ----------- diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index 5d603782c0..c3e85ad88b 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -51,9 +51,13 @@ Syntax *slab* value = volfactor or *nozforce* volfactor = ratio of the total extended volume used in the 2d approximation compared with the volume of the simulation domain + *ew2d* EW2D correction (available with ELECTRODE package) *nozforce* turns off kspace forces in the z direction *splittol* value = tol tol = relative size of two eigenvalues (see discussion below) + *wire* value = volfactor (available with ELECTRODE package) + volfactor = ratio of the total extended dimension used in the 1d + approximation compared with the dimension of the simulation domain Examples """""""" diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index a0fa94851d..b2b4157247 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -25,6 +25,7 @@ .. index:: kspace_style pppm/tip4p .. index:: kspace_style pppm/tip4p/omp .. index:: kspace_style pppm/electrode +.. index:: kspace_style pppm/electrode/intel .. index:: kspace_style msm .. index:: kspace_style msm/omp .. index:: kspace_style msm/cg @@ -42,7 +43,7 @@ Syntax kspace_style style value -* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* +* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* .. parsed-literal:: @@ -103,6 +104,8 @@ Syntax accuracy = desired relative error in forces *pppm/electrode* value = accuracy accuracy = desired relative error in forces + *pppm/electrode/intel* value = accuracy + accuracy = desired relative error in forces *msm* value = accuracy accuracy = desired relative error in forces *msm/cg* value = accuracy (smallq) @@ -279,6 +282,13 @@ parameters and how to choose them is described in ---------- +The *electrode* styles add methods that are required for the constant potential +method implemented in :doc:`fix electrode/* `. The styles +*ewald/electrode*, *pppm/electrode* and *pppm/electrode/intel* are available. +These styles do not support the `kspace_modify slab nozforce` command. + +---------- + The *msm* style invokes a multi-level summation method MSM solver, :ref:`(Hardy) ` or :ref:`(Hardy2) `, which maps atom charge to a 3d mesh, and uses a multi-level hierarchy of coarser and coarser From 65be564cd6b7f02c089d0b5151c1fd011087a860 Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens-Iwers Date: Tue, 5 Apr 2022 15:35:04 +0000 Subject: [PATCH 040/343] Review akohlmey --- .gitlab-ci.yml | 16 ++++-- doc/src/Build_extras.rst | 2 +- doc/src/Commands_fix.rst | 3 - doc/src/Commands_kspace.rst | 1 - doc/src/fix_electrode_conp.rst | 21 +++---- doc/src/kspace_modify.rst | 2 +- .../electrode/check_amat/.gitignore | 0 .../electrode/check_amat/charged.data | 0 .../electrode/check_amat/charged.settings | 0 .../electrode/check_amat/check.py | 0 .../electrode/check_amat/check.sh | 0 .../electrode/check_amat/onestep.in | 0 .../electrode/check_amat/twostep.in | 0 .../electrode/check_conq/.gitignore | 0 .../electrode/check_conq/cap.data | 0 .../electrode/check_conq/cgil.settings | 0 .../electrode/check_conq/equal.in | 0 .../electrode/check_conq/equal_intvars.in | 0 .../electrode/check_conq/p3m3dc.settings | 0 .../electrode/check_conq/ramp.in | 0 .../electrode/check_equalstyle/.gitignore | 0 .../electrode/check_equalstyle/cap.data | 0 .../electrode/check_equalstyle/cgil.settings | 0 .../electrode/check_equalstyle/check.py | 0 .../electrode/check_equalstyle/check.sh | 0 .../electrode/check_equalstyle/const.in | 0 .../electrode/check_equalstyle/equal.in | 0 .../check_equalstyle/p3m3dc.settings | 0 .../electrode/check_equalstyle/ramp.in | 0 .../electrode/check_etypes/.gitignore | 0 .../electrode/check_etypes/cap.data | 0 .../electrode/check_etypes/cgil.settings | 0 .../electrode/check_etypes/check.py | 0 .../electrode/check_etypes/check.sh | 0 .../electrode/check_etypes/etypes.in | 0 .../electrode/check_etypes/p3m3dc.settings | 0 .../electrode/check_etypes/ref.in | 0 .../electrode/check_ffield/.gitignore | 0 .../electrode/check_ffield/cap.data | 0 .../electrode/check_ffield/cgil.settings | 0 .../electrode/check_ffield/check.py | 0 .../electrode/check_ffield/check.sh | 0 .../electrode/check_ffield/ffield.in | 0 .../electrode/check_ffield/ffield_flip.in | 0 .../electrode/check_ffield/p3m.settings | 0 .../electrode/check_ffield/p3m3dc.settings | 0 .../electrode/check_ffield/ref.in | 0 .../electrode/check_hybrid/.gitignore | 0 .../electrode/check_hybrid/cap.data | 0 .../electrode/check_hybrid/cgil.settings | 0 .../electrode/check_hybrid/coul.in | 0 .../electrode/check_hybrid/hybrid.in | 0 .../electrode/check_hybrid/lj.in | 0 .../electrode/check_hybrid/p3m3dc.settings | 0 .../electrode/check_hybrid/ref.in | 0 .../electrode/check_intel/.gitignore | 0 .../electrode/check_intel/cap.data | 0 .../electrode/check_intel/cgil.settings | 0 .../electrode/check_intel/check.py | 0 .../electrode/check_intel/check.sh | 0 .../electrode/check_intel/p3m3dc.settings | 0 .../electrode/check_intel/ref.in | 0 .../{ => PACKAGES}/electrode/example/cap.data | 0 .../{ => PACKAGES}/electrode/example/conp.in | 0 .../electrode/example/ew2d.settings | 0 .../electrode/example/ew3dc.settings | 0 .../electrode/example/mw.settings | 0 .../electrode/example/p3m3dc.settings | 0 .../electrode/test_cgil_2d3d/.gitignore | 0 .../electrode/test_cgil_2d3d/cap.data | 0 .../electrode/test_cgil_2d3d/cgil.settings | 0 .../electrode/test_cgil_2d3d/conp.in | 0 .../electrode/test_cgil_2d3d/ew2d.settings | 0 .../electrode/test_cgil_2d3d/ew3dc.settings | 0 .../electrode/test_cgil_2d3d/p3m3dc.settings | 0 .../electrode/test_cgil_2d3d/runtests.sh | 0 .../electrode/thermo/.gitignore | 0 .../electrode/thermo/conp/control.inp | 0 .../electrode/thermo/flat/control.inp | 0 .../electrode/thermo/potential.inp | 0 .../{ => PACKAGES}/electrode/thermo/rng.py | 0 .../electrode/thermo/sample.inp | 0 .../electrode/thermo/thermo/control.inp | 0 .../electrode/thoams-fermi/.gitignore | 0 .../electrode/thoams-fermi/charged.data | 0 .../electrode/thoams-fermi/charged.settings | 0 .../electrode/thoams-fermi/tf.in | 0 lib/electrode/Install.py | 1 + lib/electrode/Makefile.lammps.empty | 5 ++ lib/electrode/Makefile.lammps.installed | 5 ++ lib/electrode/Makefile.lammps.linalg | 5 ++ lib/electrode/Makefile.mpi | 48 ++++++++++++++++ lib/electrode/Makefile.serial | 48 ++++++++++++++++ src/ELECTRODE/Install.sh | 57 +++++++++++++------ src/ELECTRODE/boundary_correction.cpp | 23 ++++---- src/ELECTRODE/boundary_correction.h | 4 +- src/ELECTRODE/electrode_accel_interface.cpp | 20 ------- src/ELECTRODE/electrode_accel_interface.h | 4 +- src/ELECTRODE/electrode_kspace.h | 2 +- src/ELECTRODE/electrode_matrix.cpp | 8 ++- src/ELECTRODE/electrode_matrix.h | 11 ++-- src/ELECTRODE/electrode_vector.cpp | 5 +- src/ELECTRODE/electrode_vector.h | 9 ++- src/ELECTRODE/ewald_electrode.cpp | 11 ++-- src/ELECTRODE/ewald_electrode.h | 7 +-- src/ELECTRODE/fix_electrode_conp.cpp | 14 ++--- src/ELECTRODE/fix_electrode_conp.h | 12 ++-- src/ELECTRODE/fix_electrode_conq.cpp | 2 +- src/ELECTRODE/fix_electrode_conq.h | 5 +- src/ELECTRODE/fix_electrode_thermo.cpp | 3 +- src/ELECTRODE/fix_electrode_thermo.h | 5 +- src/ELECTRODE/pppm_electrode.cpp | 26 ++++----- src/ELECTRODE/pppm_electrode.h | 14 ++--- src/ELECTRODE/slab_2d.cpp | 35 ++++++------ src/ELECTRODE/slab_2d.h | 2 +- src/ELECTRODE/slab_dipole.cpp | 13 ++--- src/ELECTRODE/slab_dipole.h | 2 +- src/ELECTRODE/wire_dipole.cpp | 17 +++--- src/ELECTRODE/wire_dipole.h | 2 +- src/INTEL/electrode_accel_intel.cpp | 2 +- src/INTEL/electrode_accel_intel.h | 2 +- src/INTEL/fix_electrode_conp_intel.h | 2 +- src/INTEL/fix_electrode_conq_intel.h | 2 +- src/INTEL/fix_electrode_thermo_intel.h | 2 +- src/INTEL/pppm_electrode_intel.cpp | 2 +- src/INTEL/pppm_electrode_intel.h | 2 +- src/INTEL/pppm_intel.cpp | 6 +- 127 files changed, 297 insertions(+), 193 deletions(-) rename examples/{ => PACKAGES}/electrode/check_amat/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/check_amat/charged.data (100%) rename examples/{ => PACKAGES}/electrode/check_amat/charged.settings (100%) rename examples/{ => PACKAGES}/electrode/check_amat/check.py (100%) rename examples/{ => PACKAGES}/electrode/check_amat/check.sh (100%) rename examples/{ => PACKAGES}/electrode/check_amat/onestep.in (100%) rename examples/{ => PACKAGES}/electrode/check_amat/twostep.in (100%) rename examples/{ => PACKAGES}/electrode/check_conq/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/check_conq/cap.data (100%) rename examples/{ => PACKAGES}/electrode/check_conq/cgil.settings (100%) rename examples/{ => PACKAGES}/electrode/check_conq/equal.in (100%) rename examples/{ => PACKAGES}/electrode/check_conq/equal_intvars.in (100%) rename examples/{ => PACKAGES}/electrode/check_conq/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/check_conq/ramp.in (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/cap.data (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/cgil.settings (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/check.py (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/check.sh (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/const.in (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/equal.in (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/check_equalstyle/ramp.in (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/cap.data (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/cgil.settings (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/check.py (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/check.sh (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/etypes.in (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/check_etypes/ref.in (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/cap.data (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/cgil.settings (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/check.py (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/check.sh (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/ffield.in (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/ffield_flip.in (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/p3m.settings (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/check_ffield/ref.in (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/cap.data (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/cgil.settings (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/coul.in (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/hybrid.in (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/lj.in (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/check_hybrid/ref.in (100%) rename examples/{ => PACKAGES}/electrode/check_intel/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/check_intel/cap.data (100%) rename examples/{ => PACKAGES}/electrode/check_intel/cgil.settings (100%) rename examples/{ => PACKAGES}/electrode/check_intel/check.py (100%) rename examples/{ => PACKAGES}/electrode/check_intel/check.sh (100%) rename examples/{ => PACKAGES}/electrode/check_intel/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/check_intel/ref.in (100%) rename examples/{ => PACKAGES}/electrode/example/cap.data (100%) rename examples/{ => PACKAGES}/electrode/example/conp.in (100%) rename examples/{ => PACKAGES}/electrode/example/ew2d.settings (100%) rename examples/{ => PACKAGES}/electrode/example/ew3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/example/mw.settings (100%) rename examples/{ => PACKAGES}/electrode/example/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/cap.data (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/cgil.settings (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/conp.in (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/ew2d.settings (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/ew3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/p3m3dc.settings (100%) rename examples/{ => PACKAGES}/electrode/test_cgil_2d3d/runtests.sh (100%) rename examples/{ => PACKAGES}/electrode/thermo/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/thermo/conp/control.inp (100%) rename examples/{ => PACKAGES}/electrode/thermo/flat/control.inp (100%) rename examples/{ => PACKAGES}/electrode/thermo/potential.inp (100%) rename examples/{ => PACKAGES}/electrode/thermo/rng.py (100%) rename examples/{ => PACKAGES}/electrode/thermo/sample.inp (100%) rename examples/{ => PACKAGES}/electrode/thermo/thermo/control.inp (100%) rename examples/{ => PACKAGES}/electrode/thoams-fermi/.gitignore (100%) rename examples/{ => PACKAGES}/electrode/thoams-fermi/charged.data (100%) rename examples/{ => PACKAGES}/electrode/thoams-fermi/charged.settings (100%) rename examples/{ => PACKAGES}/electrode/thoams-fermi/tf.in (100%) create mode 120000 lib/electrode/Install.py create mode 100644 lib/electrode/Makefile.lammps.empty create mode 100644 lib/electrode/Makefile.lammps.installed create mode 100644 lib/electrode/Makefile.lammps.linalg create mode 100644 lib/electrode/Makefile.mpi create mode 100644 lib/electrode/Makefile.serial delete mode 100644 src/ELECTRODE/electrode_accel_interface.cpp diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 8691951f10..bd62ec3e7b 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -7,8 +7,12 @@ unit-tests: script: - echo "Installing dependencies" - apt-get update - - apt-get install -y cmake make gcc g++ gfortran python3 python3-numpy libblas-dev liblapack-dev + - apt-get install -y cmake make gcc g++ gfortran python3 python3-numpy python3-yaml libblas-dev liblapack-dev - base_dir=$PWD + - echo "Checking code style" + - python3 ./tools/coding_standard/homepage.py . + - python3 ./tools/coding_standard/whitespace.py . + - python3 ./tools/coding_standard/permissions.py . - echo "Building lammps in directory $base_dir" - mkdir build && cd build - cmake ../cmake @@ -26,13 +30,13 @@ unit-tests: - adduser tester - chown -R tester $base_dir - runuser -u tester ctest - - echo "running tests in examples/electrode subdirectory of $base_dir" + - echo "running tests in examples/PACKAGES/electrode subdirectory of $base_dir" - lmpbin=$base_dir/build/lmp - - cd $base_dir/examples/electrode/check_amat/ + - cd $base_dir/examples/PACKAGES/electrode/check_amat/ - bash check.sh $lmpbin - - cd $base_dir/examples/electrode/check_etypes/ + - cd $base_dir/examples/PACKAGES/electrode/check_etypes/ - bash check.sh $lmpbin - - cd $base_dir/examples/electrode/check_ffield/ + - cd $base_dir/examples/PACKAGES/electrode/check_ffield/ - bash check.sh $lmpbin - - cd $base_dir/examples/electrode/check_intel/ + - cd $base_dir/examples/PACKAGES/electrode/check_intel/ - bash check.sh $lmpbin diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 72790f238f..fef714f942 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1291,7 +1291,7 @@ be built for the most part with all major versions of the C++ language. .. _electrode: -ELECTRODE package +ELECTRODE package ----------------- This package depends on the KSPACE package. diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 7b31f56b46..26595c1d38 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -66,9 +66,6 @@ OPT. * :doc:`edpd/source ` * :doc:`efield ` * :doc:`ehex ` - * :doc:`electrode/conp ` - * :doc:`electrode/conq ` - * :doc:`electrode/thermo ` * :doc:`electrode/conp (i) ` * :doc:`electrode/conq (i) ` * :doc:`electrode/thermo (i) ` diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index efaa321f7d..0f64338415 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -42,6 +42,5 @@ OPT. * :doc:`pppm/stagger ` * :doc:`pppm/tip4p (o) ` * :doc:`pppm/dielectric ` - * :doc:`pppm/electrode ` * :doc:`pppm/electrode (i) ` * :doc:`scafacos ` diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst index 45c0a56198..e936559b2e 100644 --- a/doc/src/fix_electrode_conp.rst +++ b/doc/src/fix_electrode_conp.rst @@ -8,20 +8,17 @@ fix electrode/conp command ========================== +Accelerator Variant: *electrode/conp/intel* + fix electrode/conq command ========================== +Accelerator Variant: *electrode/conq/intel* + fix electrode/thermo command ============================ -fix electrode/conp/intel command -================================ - -fix electrode/conq/intel command -================================ - -fix electrode/thermo/intel command -================================== +Accelerator Variant: *electrode/thermo/intel* Syntax """""" @@ -96,7 +93,7 @@ interactions. The Kspace styles *ewald/electrode*, *pppm/electrode* and For systems with non-periodic boundaries in one or two directions dipole corrections are available with the :doc:`kspace_modify `. For -ewald/electrode a two-dimensional Ewald summation :ref:`(Hu) ` can be used +ewald/electrode a two-dimensional Ewald summation :ref:`(Hu) ` can be used by setting "slab ew2d": .. code-block:: LAMMPS @@ -115,7 +112,7 @@ moderate mesh size but requires more memory. kspace_modify amat onestep/twostep -The *fix_modify tf* option allows to specify Thomas-Fermi parameters (:ref:`Scalfi `) for each atom type. +The *fix_modify tf* option allows to specify Thomas-Fermi parameters (:ref:`Scalfi `) for each atom type. .. code-block:: LAMMPS @@ -134,6 +131,10 @@ and top of the cell this can be achieved with *processors * * 2*. ---------- +.. include:: accel_styles.rst + +---------- + .. _Siepmann: **(Siepmann)** Siepmann and Strik, J. Chem. Phys. 102, 511 (1995). diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index c3e85ad88b..b1d6efa86c 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -56,7 +56,7 @@ Syntax *splittol* value = tol tol = relative size of two eigenvalues (see discussion below) *wire* value = volfactor (available with ELECTRODE package) - volfactor = ratio of the total extended dimension used in the 1d + volfactor = ratio of the total extended dimension used in the 1d approximation compared with the dimension of the simulation domain Examples diff --git a/examples/electrode/check_amat/.gitignore b/examples/PACKAGES/electrode/check_amat/.gitignore similarity index 100% rename from examples/electrode/check_amat/.gitignore rename to examples/PACKAGES/electrode/check_amat/.gitignore diff --git a/examples/electrode/check_amat/charged.data b/examples/PACKAGES/electrode/check_amat/charged.data similarity index 100% rename from examples/electrode/check_amat/charged.data rename to examples/PACKAGES/electrode/check_amat/charged.data diff --git a/examples/electrode/check_amat/charged.settings b/examples/PACKAGES/electrode/check_amat/charged.settings similarity index 100% rename from examples/electrode/check_amat/charged.settings rename to examples/PACKAGES/electrode/check_amat/charged.settings diff --git a/examples/electrode/check_amat/check.py b/examples/PACKAGES/electrode/check_amat/check.py similarity index 100% rename from examples/electrode/check_amat/check.py rename to examples/PACKAGES/electrode/check_amat/check.py diff --git a/examples/electrode/check_amat/check.sh b/examples/PACKAGES/electrode/check_amat/check.sh similarity index 100% rename from examples/electrode/check_amat/check.sh rename to examples/PACKAGES/electrode/check_amat/check.sh diff --git a/examples/electrode/check_amat/onestep.in b/examples/PACKAGES/electrode/check_amat/onestep.in similarity index 100% rename from examples/electrode/check_amat/onestep.in rename to examples/PACKAGES/electrode/check_amat/onestep.in diff --git a/examples/electrode/check_amat/twostep.in b/examples/PACKAGES/electrode/check_amat/twostep.in similarity index 100% rename from examples/electrode/check_amat/twostep.in rename to examples/PACKAGES/electrode/check_amat/twostep.in diff --git a/examples/electrode/check_conq/.gitignore b/examples/PACKAGES/electrode/check_conq/.gitignore similarity index 100% rename from examples/electrode/check_conq/.gitignore rename to examples/PACKAGES/electrode/check_conq/.gitignore diff --git a/examples/electrode/check_conq/cap.data b/examples/PACKAGES/electrode/check_conq/cap.data similarity index 100% rename from examples/electrode/check_conq/cap.data rename to examples/PACKAGES/electrode/check_conq/cap.data diff --git a/examples/electrode/check_conq/cgil.settings b/examples/PACKAGES/electrode/check_conq/cgil.settings similarity index 100% rename from examples/electrode/check_conq/cgil.settings rename to examples/PACKAGES/electrode/check_conq/cgil.settings diff --git a/examples/electrode/check_conq/equal.in b/examples/PACKAGES/electrode/check_conq/equal.in similarity index 100% rename from examples/electrode/check_conq/equal.in rename to examples/PACKAGES/electrode/check_conq/equal.in diff --git a/examples/electrode/check_conq/equal_intvars.in b/examples/PACKAGES/electrode/check_conq/equal_intvars.in similarity index 100% rename from examples/electrode/check_conq/equal_intvars.in rename to examples/PACKAGES/electrode/check_conq/equal_intvars.in diff --git a/examples/electrode/check_conq/p3m3dc.settings b/examples/PACKAGES/electrode/check_conq/p3m3dc.settings similarity index 100% rename from examples/electrode/check_conq/p3m3dc.settings rename to examples/PACKAGES/electrode/check_conq/p3m3dc.settings diff --git a/examples/electrode/check_conq/ramp.in b/examples/PACKAGES/electrode/check_conq/ramp.in similarity index 100% rename from examples/electrode/check_conq/ramp.in rename to examples/PACKAGES/electrode/check_conq/ramp.in diff --git a/examples/electrode/check_equalstyle/.gitignore b/examples/PACKAGES/electrode/check_equalstyle/.gitignore similarity index 100% rename from examples/electrode/check_equalstyle/.gitignore rename to examples/PACKAGES/electrode/check_equalstyle/.gitignore diff --git a/examples/electrode/check_equalstyle/cap.data b/examples/PACKAGES/electrode/check_equalstyle/cap.data similarity index 100% rename from examples/electrode/check_equalstyle/cap.data rename to examples/PACKAGES/electrode/check_equalstyle/cap.data diff --git a/examples/electrode/check_equalstyle/cgil.settings b/examples/PACKAGES/electrode/check_equalstyle/cgil.settings similarity index 100% rename from examples/electrode/check_equalstyle/cgil.settings rename to examples/PACKAGES/electrode/check_equalstyle/cgil.settings diff --git a/examples/electrode/check_equalstyle/check.py b/examples/PACKAGES/electrode/check_equalstyle/check.py similarity index 100% rename from examples/electrode/check_equalstyle/check.py rename to examples/PACKAGES/electrode/check_equalstyle/check.py diff --git a/examples/electrode/check_equalstyle/check.sh b/examples/PACKAGES/electrode/check_equalstyle/check.sh similarity index 100% rename from examples/electrode/check_equalstyle/check.sh rename to examples/PACKAGES/electrode/check_equalstyle/check.sh diff --git a/examples/electrode/check_equalstyle/const.in b/examples/PACKAGES/electrode/check_equalstyle/const.in similarity index 100% rename from examples/electrode/check_equalstyle/const.in rename to examples/PACKAGES/electrode/check_equalstyle/const.in diff --git a/examples/electrode/check_equalstyle/equal.in b/examples/PACKAGES/electrode/check_equalstyle/equal.in similarity index 100% rename from examples/electrode/check_equalstyle/equal.in rename to examples/PACKAGES/electrode/check_equalstyle/equal.in diff --git a/examples/electrode/check_equalstyle/p3m3dc.settings b/examples/PACKAGES/electrode/check_equalstyle/p3m3dc.settings similarity index 100% rename from examples/electrode/check_equalstyle/p3m3dc.settings rename to examples/PACKAGES/electrode/check_equalstyle/p3m3dc.settings diff --git a/examples/electrode/check_equalstyle/ramp.in b/examples/PACKAGES/electrode/check_equalstyle/ramp.in similarity index 100% rename from examples/electrode/check_equalstyle/ramp.in rename to examples/PACKAGES/electrode/check_equalstyle/ramp.in diff --git a/examples/electrode/check_etypes/.gitignore b/examples/PACKAGES/electrode/check_etypes/.gitignore similarity index 100% rename from examples/electrode/check_etypes/.gitignore rename to examples/PACKAGES/electrode/check_etypes/.gitignore diff --git a/examples/electrode/check_etypes/cap.data b/examples/PACKAGES/electrode/check_etypes/cap.data similarity index 100% rename from examples/electrode/check_etypes/cap.data rename to examples/PACKAGES/electrode/check_etypes/cap.data diff --git a/examples/electrode/check_etypes/cgil.settings b/examples/PACKAGES/electrode/check_etypes/cgil.settings similarity index 100% rename from examples/electrode/check_etypes/cgil.settings rename to examples/PACKAGES/electrode/check_etypes/cgil.settings diff --git a/examples/electrode/check_etypes/check.py b/examples/PACKAGES/electrode/check_etypes/check.py similarity index 100% rename from examples/electrode/check_etypes/check.py rename to examples/PACKAGES/electrode/check_etypes/check.py diff --git a/examples/electrode/check_etypes/check.sh b/examples/PACKAGES/electrode/check_etypes/check.sh similarity index 100% rename from examples/electrode/check_etypes/check.sh rename to examples/PACKAGES/electrode/check_etypes/check.sh diff --git a/examples/electrode/check_etypes/etypes.in b/examples/PACKAGES/electrode/check_etypes/etypes.in similarity index 100% rename from examples/electrode/check_etypes/etypes.in rename to examples/PACKAGES/electrode/check_etypes/etypes.in diff --git a/examples/electrode/check_etypes/p3m3dc.settings b/examples/PACKAGES/electrode/check_etypes/p3m3dc.settings similarity index 100% rename from examples/electrode/check_etypes/p3m3dc.settings rename to examples/PACKAGES/electrode/check_etypes/p3m3dc.settings diff --git a/examples/electrode/check_etypes/ref.in b/examples/PACKAGES/electrode/check_etypes/ref.in similarity index 100% rename from examples/electrode/check_etypes/ref.in rename to examples/PACKAGES/electrode/check_etypes/ref.in diff --git a/examples/electrode/check_ffield/.gitignore b/examples/PACKAGES/electrode/check_ffield/.gitignore similarity index 100% rename from examples/electrode/check_ffield/.gitignore rename to examples/PACKAGES/electrode/check_ffield/.gitignore diff --git a/examples/electrode/check_ffield/cap.data b/examples/PACKAGES/electrode/check_ffield/cap.data similarity index 100% rename from examples/electrode/check_ffield/cap.data rename to examples/PACKAGES/electrode/check_ffield/cap.data diff --git a/examples/electrode/check_ffield/cgil.settings b/examples/PACKAGES/electrode/check_ffield/cgil.settings similarity index 100% rename from examples/electrode/check_ffield/cgil.settings rename to examples/PACKAGES/electrode/check_ffield/cgil.settings diff --git a/examples/electrode/check_ffield/check.py b/examples/PACKAGES/electrode/check_ffield/check.py similarity index 100% rename from examples/electrode/check_ffield/check.py rename to examples/PACKAGES/electrode/check_ffield/check.py diff --git a/examples/electrode/check_ffield/check.sh b/examples/PACKAGES/electrode/check_ffield/check.sh similarity index 100% rename from examples/electrode/check_ffield/check.sh rename to examples/PACKAGES/electrode/check_ffield/check.sh diff --git a/examples/electrode/check_ffield/ffield.in b/examples/PACKAGES/electrode/check_ffield/ffield.in similarity index 100% rename from examples/electrode/check_ffield/ffield.in rename to examples/PACKAGES/electrode/check_ffield/ffield.in diff --git a/examples/electrode/check_ffield/ffield_flip.in b/examples/PACKAGES/electrode/check_ffield/ffield_flip.in similarity index 100% rename from examples/electrode/check_ffield/ffield_flip.in rename to examples/PACKAGES/electrode/check_ffield/ffield_flip.in diff --git a/examples/electrode/check_ffield/p3m.settings b/examples/PACKAGES/electrode/check_ffield/p3m.settings similarity index 100% rename from examples/electrode/check_ffield/p3m.settings rename to examples/PACKAGES/electrode/check_ffield/p3m.settings diff --git a/examples/electrode/check_ffield/p3m3dc.settings b/examples/PACKAGES/electrode/check_ffield/p3m3dc.settings similarity index 100% rename from examples/electrode/check_ffield/p3m3dc.settings rename to examples/PACKAGES/electrode/check_ffield/p3m3dc.settings diff --git a/examples/electrode/check_ffield/ref.in b/examples/PACKAGES/electrode/check_ffield/ref.in similarity index 100% rename from examples/electrode/check_ffield/ref.in rename to examples/PACKAGES/electrode/check_ffield/ref.in diff --git a/examples/electrode/check_hybrid/.gitignore b/examples/PACKAGES/electrode/check_hybrid/.gitignore similarity index 100% rename from examples/electrode/check_hybrid/.gitignore rename to examples/PACKAGES/electrode/check_hybrid/.gitignore diff --git a/examples/electrode/check_hybrid/cap.data b/examples/PACKAGES/electrode/check_hybrid/cap.data similarity index 100% rename from examples/electrode/check_hybrid/cap.data rename to examples/PACKAGES/electrode/check_hybrid/cap.data diff --git a/examples/electrode/check_hybrid/cgil.settings b/examples/PACKAGES/electrode/check_hybrid/cgil.settings similarity index 100% rename from examples/electrode/check_hybrid/cgil.settings rename to examples/PACKAGES/electrode/check_hybrid/cgil.settings diff --git a/examples/electrode/check_hybrid/coul.in b/examples/PACKAGES/electrode/check_hybrid/coul.in similarity index 100% rename from examples/electrode/check_hybrid/coul.in rename to examples/PACKAGES/electrode/check_hybrid/coul.in diff --git a/examples/electrode/check_hybrid/hybrid.in b/examples/PACKAGES/electrode/check_hybrid/hybrid.in similarity index 100% rename from examples/electrode/check_hybrid/hybrid.in rename to examples/PACKAGES/electrode/check_hybrid/hybrid.in diff --git a/examples/electrode/check_hybrid/lj.in b/examples/PACKAGES/electrode/check_hybrid/lj.in similarity index 100% rename from examples/electrode/check_hybrid/lj.in rename to examples/PACKAGES/electrode/check_hybrid/lj.in diff --git a/examples/electrode/check_hybrid/p3m3dc.settings b/examples/PACKAGES/electrode/check_hybrid/p3m3dc.settings similarity index 100% rename from examples/electrode/check_hybrid/p3m3dc.settings rename to examples/PACKAGES/electrode/check_hybrid/p3m3dc.settings diff --git a/examples/electrode/check_hybrid/ref.in b/examples/PACKAGES/electrode/check_hybrid/ref.in similarity index 100% rename from examples/electrode/check_hybrid/ref.in rename to examples/PACKAGES/electrode/check_hybrid/ref.in diff --git a/examples/electrode/check_intel/.gitignore b/examples/PACKAGES/electrode/check_intel/.gitignore similarity index 100% rename from examples/electrode/check_intel/.gitignore rename to examples/PACKAGES/electrode/check_intel/.gitignore diff --git a/examples/electrode/check_intel/cap.data b/examples/PACKAGES/electrode/check_intel/cap.data similarity index 100% rename from examples/electrode/check_intel/cap.data rename to examples/PACKAGES/electrode/check_intel/cap.data diff --git a/examples/electrode/check_intel/cgil.settings b/examples/PACKAGES/electrode/check_intel/cgil.settings similarity index 100% rename from examples/electrode/check_intel/cgil.settings rename to examples/PACKAGES/electrode/check_intel/cgil.settings diff --git a/examples/electrode/check_intel/check.py b/examples/PACKAGES/electrode/check_intel/check.py similarity index 100% rename from examples/electrode/check_intel/check.py rename to examples/PACKAGES/electrode/check_intel/check.py diff --git a/examples/electrode/check_intel/check.sh b/examples/PACKAGES/electrode/check_intel/check.sh similarity index 100% rename from examples/electrode/check_intel/check.sh rename to examples/PACKAGES/electrode/check_intel/check.sh diff --git a/examples/electrode/check_intel/p3m3dc.settings b/examples/PACKAGES/electrode/check_intel/p3m3dc.settings similarity index 100% rename from examples/electrode/check_intel/p3m3dc.settings rename to examples/PACKAGES/electrode/check_intel/p3m3dc.settings diff --git a/examples/electrode/check_intel/ref.in b/examples/PACKAGES/electrode/check_intel/ref.in similarity index 100% rename from examples/electrode/check_intel/ref.in rename to examples/PACKAGES/electrode/check_intel/ref.in diff --git a/examples/electrode/example/cap.data b/examples/PACKAGES/electrode/example/cap.data similarity index 100% rename from examples/electrode/example/cap.data rename to examples/PACKAGES/electrode/example/cap.data diff --git a/examples/electrode/example/conp.in b/examples/PACKAGES/electrode/example/conp.in similarity index 100% rename from examples/electrode/example/conp.in rename to examples/PACKAGES/electrode/example/conp.in diff --git a/examples/electrode/example/ew2d.settings b/examples/PACKAGES/electrode/example/ew2d.settings similarity index 100% rename from examples/electrode/example/ew2d.settings rename to examples/PACKAGES/electrode/example/ew2d.settings diff --git a/examples/electrode/example/ew3dc.settings b/examples/PACKAGES/electrode/example/ew3dc.settings similarity index 100% rename from examples/electrode/example/ew3dc.settings rename to examples/PACKAGES/electrode/example/ew3dc.settings diff --git a/examples/electrode/example/mw.settings b/examples/PACKAGES/electrode/example/mw.settings similarity index 100% rename from examples/electrode/example/mw.settings rename to examples/PACKAGES/electrode/example/mw.settings diff --git a/examples/electrode/example/p3m3dc.settings b/examples/PACKAGES/electrode/example/p3m3dc.settings similarity index 100% rename from examples/electrode/example/p3m3dc.settings rename to examples/PACKAGES/electrode/example/p3m3dc.settings diff --git a/examples/electrode/test_cgil_2d3d/.gitignore b/examples/PACKAGES/electrode/test_cgil_2d3d/.gitignore similarity index 100% rename from examples/electrode/test_cgil_2d3d/.gitignore rename to examples/PACKAGES/electrode/test_cgil_2d3d/.gitignore diff --git a/examples/electrode/test_cgil_2d3d/cap.data b/examples/PACKAGES/electrode/test_cgil_2d3d/cap.data similarity index 100% rename from examples/electrode/test_cgil_2d3d/cap.data rename to examples/PACKAGES/electrode/test_cgil_2d3d/cap.data diff --git a/examples/electrode/test_cgil_2d3d/cgil.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/cgil.settings similarity index 100% rename from examples/electrode/test_cgil_2d3d/cgil.settings rename to examples/PACKAGES/electrode/test_cgil_2d3d/cgil.settings diff --git a/examples/electrode/test_cgil_2d3d/conp.in b/examples/PACKAGES/electrode/test_cgil_2d3d/conp.in similarity index 100% rename from examples/electrode/test_cgil_2d3d/conp.in rename to examples/PACKAGES/electrode/test_cgil_2d3d/conp.in diff --git a/examples/electrode/test_cgil_2d3d/ew2d.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/ew2d.settings similarity index 100% rename from examples/electrode/test_cgil_2d3d/ew2d.settings rename to examples/PACKAGES/electrode/test_cgil_2d3d/ew2d.settings diff --git a/examples/electrode/test_cgil_2d3d/ew3dc.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/ew3dc.settings similarity index 100% rename from examples/electrode/test_cgil_2d3d/ew3dc.settings rename to examples/PACKAGES/electrode/test_cgil_2d3d/ew3dc.settings diff --git a/examples/electrode/test_cgil_2d3d/p3m3dc.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/p3m3dc.settings similarity index 100% rename from examples/electrode/test_cgil_2d3d/p3m3dc.settings rename to examples/PACKAGES/electrode/test_cgil_2d3d/p3m3dc.settings diff --git a/examples/electrode/test_cgil_2d3d/runtests.sh b/examples/PACKAGES/electrode/test_cgil_2d3d/runtests.sh similarity index 100% rename from examples/electrode/test_cgil_2d3d/runtests.sh rename to examples/PACKAGES/electrode/test_cgil_2d3d/runtests.sh diff --git a/examples/electrode/thermo/.gitignore b/examples/PACKAGES/electrode/thermo/.gitignore similarity index 100% rename from examples/electrode/thermo/.gitignore rename to examples/PACKAGES/electrode/thermo/.gitignore diff --git a/examples/electrode/thermo/conp/control.inp b/examples/PACKAGES/electrode/thermo/conp/control.inp similarity index 100% rename from examples/electrode/thermo/conp/control.inp rename to examples/PACKAGES/electrode/thermo/conp/control.inp diff --git a/examples/electrode/thermo/flat/control.inp b/examples/PACKAGES/electrode/thermo/flat/control.inp similarity index 100% rename from examples/electrode/thermo/flat/control.inp rename to examples/PACKAGES/electrode/thermo/flat/control.inp diff --git a/examples/electrode/thermo/potential.inp b/examples/PACKAGES/electrode/thermo/potential.inp similarity index 100% rename from examples/electrode/thermo/potential.inp rename to examples/PACKAGES/electrode/thermo/potential.inp diff --git a/examples/electrode/thermo/rng.py b/examples/PACKAGES/electrode/thermo/rng.py similarity index 100% rename from examples/electrode/thermo/rng.py rename to examples/PACKAGES/electrode/thermo/rng.py diff --git a/examples/electrode/thermo/sample.inp b/examples/PACKAGES/electrode/thermo/sample.inp similarity index 100% rename from examples/electrode/thermo/sample.inp rename to examples/PACKAGES/electrode/thermo/sample.inp diff --git a/examples/electrode/thermo/thermo/control.inp b/examples/PACKAGES/electrode/thermo/thermo/control.inp similarity index 100% rename from examples/electrode/thermo/thermo/control.inp rename to examples/PACKAGES/electrode/thermo/thermo/control.inp diff --git a/examples/electrode/thoams-fermi/.gitignore b/examples/PACKAGES/electrode/thoams-fermi/.gitignore similarity index 100% rename from examples/electrode/thoams-fermi/.gitignore rename to examples/PACKAGES/electrode/thoams-fermi/.gitignore diff --git a/examples/electrode/thoams-fermi/charged.data b/examples/PACKAGES/electrode/thoams-fermi/charged.data similarity index 100% rename from examples/electrode/thoams-fermi/charged.data rename to examples/PACKAGES/electrode/thoams-fermi/charged.data diff --git a/examples/electrode/thoams-fermi/charged.settings b/examples/PACKAGES/electrode/thoams-fermi/charged.settings similarity index 100% rename from examples/electrode/thoams-fermi/charged.settings rename to examples/PACKAGES/electrode/thoams-fermi/charged.settings diff --git a/examples/electrode/thoams-fermi/tf.in b/examples/PACKAGES/electrode/thoams-fermi/tf.in similarity index 100% rename from examples/electrode/thoams-fermi/tf.in rename to examples/PACKAGES/electrode/thoams-fermi/tf.in diff --git a/lib/electrode/Install.py b/lib/electrode/Install.py new file mode 120000 index 0000000000..ffe709d44c --- /dev/null +++ b/lib/electrode/Install.py @@ -0,0 +1 @@ +../Install.py \ No newline at end of file diff --git a/lib/electrode/Makefile.lammps.empty b/lib/electrode/Makefile.lammps.empty new file mode 100644 index 0000000000..9988ce4beb --- /dev/null +++ b/lib/electrode/Makefile.lammps.empty @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +electrode_SYSINC = +electrode_SYSLIB = +electrode_SYSPATH = diff --git a/lib/electrode/Makefile.lammps.installed b/lib/electrode/Makefile.lammps.installed new file mode 100644 index 0000000000..9c190bb38a --- /dev/null +++ b/lib/electrode/Makefile.lammps.installed @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +electrode_SYSINC = +electrode_SYSLIB = -lblas -llapack +electrode_SYSPATH = diff --git a/lib/electrode/Makefile.lammps.linalg b/lib/electrode/Makefile.lammps.linalg new file mode 100644 index 0000000000..e82066110e --- /dev/null +++ b/lib/electrode/Makefile.lammps.linalg @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +electrode_SYSINC = +electrode_SYSLIB = -llinalg -lgfortran +electrode_SYSPATH = -L../../lib/linalg$(LIBOBJDIR) diff --git a/lib/electrode/Makefile.mpi b/lib/electrode/Makefile.mpi new file mode 100644 index 0000000000..9233578db7 --- /dev/null +++ b/lib/electrode/Makefile.mpi @@ -0,0 +1,48 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.linalg + +# ------ DEFINITIONS ------ + +LIB = libelectrode.a +OBJ = $(SRC:.cpp=.o) + +# ------ SETTINGS ------ + +# include any MPI settings needed for the ELECTRODE library to build with +# the same MPI library that LAMMPS is built with + +CC = mpicxx +CCFLAGS = -O3 -fPIC -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 + +ARCHIVE = ar +ARCHFLAG = -rc +DEPFLAGS = -M +#LINK = +#LINKFLAGS = +USRLIB = +SYSLIB = + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ COMPILE RULES ------ + +%.o:%.cpp + $(CC) $(CCFLAGS) -c $< -o $@ +%.d:%.cpp + $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ + +# ------ DEPENDENCIES ------ + +DEPENDS = $(OBJ:.o=.d) + +# ------ CLEAN ------ + +clean: + -rm -f *.d *~ $(OBJ) $(LIB) diff --git a/lib/electrode/Makefile.serial b/lib/electrode/Makefile.serial new file mode 100644 index 0000000000..8bdd02bae3 --- /dev/null +++ b/lib/electrode/Makefile.serial @@ -0,0 +1,48 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.linalg + +# ------ DEFINITIONS ------ + +LIB = libelectrode.a +OBJ = $(SRC:.cpp=.o) + +# ------ SETTINGS ------ + +# include any MPI settings needed for the ATC library to build with +# the same MPI library that LAMMPS is built with + +CC = g++ +CCFLAGS = -O3 -fPIC -I../../src/STUBS + +ARCHIVE = ar +ARCHFLAG = -rc +DEPFLAGS = -M +#LINK = +#LINKFLAGS = +USRLIB = +SYSLIB = + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ COMPILE RULES ------ + +%.o:%.cpp + $(CC) $(CCFLAGS) -c $< -o $@ +%.d:%.cpp + $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ + +# ------ DEPENDENCIES ------ + +DEPENDS = $(OBJ:.o=.d) + +# ------ CLEAN ------ + +clean: + -rm -f *.d *~ $(OBJ) $(LIB) diff --git a/src/ELECTRODE/Install.sh b/src/ELECTRODE/Install.sh index 0406a43ee4..65d0b404da 100755 --- a/src/ELECTRODE/Install.sh +++ b/src/ELECTRODE/Install.sh @@ -14,33 +14,54 @@ export LC_ALL # arg1 = file, arg2 = file it depends on action () { - if (test $mode = 0) then - rm -f ../$1 - elif (! cmp -s $1 ../$1) then - if (test -z "$2" || test -e ../$2) then - cp $1 .. - if (test $mode = 2) then - echo " updating src/$1" - fi + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi fi - elif (test -n "$2") then - if (test ! -e ../$2) then - rm -f ../$1 - fi - fi } # all package files with no dependencies for file in *.cpp *.h; do - test -f ${file} && action $file + test -f ${file} && action $file done if (test $1 = 1) then + if (test ! -e ../pppm.cpp) then + echo "Must install KSPACE package with ELECTRODE" + exit 1 + fi + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*electrode[^ \t]* //g' ../Makefile.package + sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/electrode |' ../Makefile.package + sed -i -e 's|^PKG_LIB =[ \t]*|&-lelectrode |' ../Makefile.package + sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(electrode_SYSPATH) |' ../Makefile.package + sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(electrode_SYSLIB) |' ../Makefile.package + fi + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*electrode.*$/d' ../Makefile.package.settings + # multiline form needed for BSD sed on Macs + sed -i -e '4 i \ + include ..\/..\/lib\/electrode\/Makefile.lammps + ' ../Makefile.package.settings + fi - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*conp[^ \t]* //g' ../Makefile.package - sed -i -e 's|^PKG_LIB =[ \t]*|&-llinalg -L../../lib/linalg$(LIBOBJDIR) -lgfortran |' ../Makefile.package - fi +elif (test $1 = 0) then + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*electrode[^ \t]* //g' ../Makefile.package + fi + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*electrode.*$/d' ../Makefile.package.settings + fi fi diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp index eed9f7011a..a22e4bb1e1 100644 --- a/src/ELECTRODE/boundary_correction.cpp +++ b/src/ELECTRODE/boundary_correction.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -17,14 +17,11 @@ #include "boundary_correction.h" -#include - #include "atom.h" #include "comm.h" #include "force.h" using namespace LAMMPS_NS; -using namespace std; // use EW3DC slab correction // @@ -52,24 +49,24 @@ void BoundaryCorrection::setup(double x, double y, double z, double g) g_ewald = g; } -vector BoundaryCorrection::gather_recvcounts(int n) +std::vector BoundaryCorrection::gather_recvcounts(int n) { int const nprocs = comm->nprocs; - vector recvcounts = vector(nprocs); + std::vector recvcounts = std::vector(nprocs); MPI_Allgather(&n, 1, MPI_INT, &recvcounts.front(), 1, MPI_INT, world); return recvcounts; } -vector BoundaryCorrection::gather_displs(vector recvcounts) +std::vector BoundaryCorrection::gather_displs(const std::vector &recvcounts) { int const nprocs = comm->nprocs; - vector displs = vector(nprocs); + std::vector displs = std::vector(nprocs); displs[0] = 0; for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1]; return displs; } -vector BoundaryCorrection::gather_jmat(bigint *imat) +std::vector BoundaryCorrection::gather_jmat(bigint *imat) { int nlocal = atom->nlocal; bigint ngroup = 0; @@ -78,16 +75,16 @@ vector BoundaryCorrection::gather_jmat(bigint *imat) if (imat[i] > -1) ngrouplocal++; MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); - vector jmat_local = vector(ngrouplocal); + std::vector jmat_local = std::vector(ngrouplocal); for (int i = 0, n = 0; i < nlocal; i++) { if (imat[i] < 0) continue; jmat_local[n++] = imat[i]; } // gather global matrix indexing - vector jmat = vector(ngroup); - vector recvcounts = gather_recvcounts(ngrouplocal); - vector displs = gather_displs(recvcounts); + std::vector jmat = std::vector(ngroup); + std::vector recvcounts = gather_recvcounts(ngrouplocal); + std::vector displs = gather_displs(recvcounts); MPI_Allgatherv(&jmat_local.front(), ngrouplocal, MPI_LMP_BIGINT, &jmat.front(), &recvcounts.front(), &displs.front(), MPI_LMP_BIGINT, world); return jmat; diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h index c1e8ac633e..dc25db569b 100644 --- a/src/ELECTRODE/boundary_correction.h +++ b/src/ELECTRODE/boundary_correction.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -43,7 +43,7 @@ class BoundaryCorrection : protected Pointers { std::vector gather_jmat(bigint *); std::vector gather_recvcounts(int); - std::vector gather_displs(std::vector); + std::vector gather_displs(const std::vector &); }; } // namespace LAMMPS_NS #endif diff --git a/src/ELECTRODE/electrode_accel_interface.cpp b/src/ELECTRODE/electrode_accel_interface.cpp deleted file mode 100644 index 746eb1b3ef..0000000000 --- a/src/ELECTRODE/electrode_accel_interface.cpp +++ /dev/null @@ -1,20 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) -------------------------------------------------------------------------- */ - -#include "electrode_accel_interface.h" - -LAMMPS_NS::ElectrodeAccelInterface::~ElectrodeAccelInterface() {} diff --git a/src/ELECTRODE/electrode_accel_interface.h b/src/ELECTRODE/electrode_accel_interface.h index 75bf3055bf..0d848bbf20 100644 --- a/src/ELECTRODE/electrode_accel_interface.h +++ b/src/ELECTRODE/electrode_accel_interface.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -25,7 +25,7 @@ namespace LAMMPS_NS { class ElectrodeAccelInterface : protected Pointers { public: ElectrodeAccelInterface(class LAMMPS *lmp) : Pointers(lmp) {} - virtual ~ElectrodeAccelInterface(); + virtual ~ElectrodeAccelInterface() {} virtual void intel_find_fix() {} virtual void intel_pack_buffers() {} }; diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h index 824db6f730..7bd380a327 100644 --- a/src/ELECTRODE/electrode_kspace.h +++ b/src/ELECTRODE/electrode_kspace.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 3a598b04a2..5b5d57b7c8 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "electrode_kspace.h" #include "error.h" #include "force.h" #include "group.h" @@ -51,7 +52,7 @@ ElectrodeMatrix::ElectrodeMatrix(LAMMPS *lmp, int electrode_group, double eta) : /* ---------------------------------------------------------------------- */ -void ElectrodeMatrix::setup(std::map tag_ids, class Pair *fix_pair, +void ElectrodeMatrix::setup(const std::map &tag_ids, class Pair *fix_pair, class NeighList *fix_neighlist) { pair = fix_pair; @@ -64,9 +65,10 @@ void ElectrodeMatrix::setup(std::map tag_ids, class Pair *fix_pair, tag_to_iele = tag_ids; } + /* ---------------------------------------------------------------------- */ -void ElectrodeMatrix::setup_tf(std::map tf_types) +void ElectrodeMatrix::setup_tf(const std::map &tf_types) { tfflag = true; this->tf_types = tf_types; diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index 229c4958b5..83ef0c5937 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -15,19 +15,18 @@ Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) ------------------------------------------------------------------------- */ -#include - -#include "electrode_kspace.h" #include "pointers.h" +#include + namespace LAMMPS_NS { class ElectrodeMatrix : protected Pointers { public: ElectrodeMatrix(class LAMMPS *, int, double); ~ElectrodeMatrix() {} - void setup(std::map, class Pair *, class NeighList *); - void setup_tf(std::map); + void setup(const std::map &, class Pair *, class NeighList *); + void setup_tf(const std::map &); void compute_array(double **); int igroup; diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index 203ccdf02e..5dd78f9b26 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "electrode_kspace.h" #include "error.h" #include "force.h" #include "group.h" @@ -72,7 +73,7 @@ ElectrodeVector::~ElectrodeVector() /* ---------------------------------------------------------------------- */ -void ElectrodeVector::setup(std::map tag_ids, class Pair *fix_pair, +void ElectrodeVector::setup(const std::map &tag_ids, class Pair *fix_pair, class NeighList *fix_neighlist) { pair = fix_pair; diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h index 81bc48ad94..ae2cd15f28 100644 --- a/src/ELECTRODE/electrode_vector.h +++ b/src/ELECTRODE/electrode_vector.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -15,18 +15,17 @@ Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) ------------------------------------------------------------------------- */ -#include - -#include "electrode_kspace.h" #include "pointers.h" +#include + namespace LAMMPS_NS { class ElectrodeVector : protected Pointers { public: ElectrodeVector(class LAMMPS *, int, double); ~ElectrodeVector(); - void setup(std::map, class Pair *, class NeighList *); + void setup(const std::map &, class Pair *, class NeighList *); void compute_vector(); double *vector; int igroup; diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index 52a5ee44ca..ce17aa0824 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -17,9 +17,6 @@ #include "ewald_electrode.h" -#include -#include - #include "atom.h" #include "comm.h" #include "domain.h" @@ -33,9 +30,11 @@ #include "update.h" #include "wire_dipole.h" +#include +#include + using namespace LAMMPS_NS; using namespace MathConst; -using namespace std; #define SMALL 0.00001 @@ -59,7 +58,7 @@ EwaldElectrode::~EwaldElectrode() void EwaldElectrode::init() { - if (comm->me == 0) utils::logmesg(lmp, "Ewald initialization ...\n"); + if (comm->me == 0) utils::logmesg(lmp, "Ewald/electrode initialization ...\n"); // error check if (domain->triclinic) error->all(FLERR, "Cannot (yet) use Ewald with triclinic box "); diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index e2b83cfb62..43999f240a 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -18,7 +18,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(ewald/electrode, EwaldElectrode) +KSpaceStyle(ewald/electrode, EwaldElectrode); // clang-format on #else @@ -28,7 +28,6 @@ KSpaceStyle(ewald/electrode, EwaldElectrode) #include "electrode_kspace.h" #include "ewald.h" -#include namespace LAMMPS_NS { @@ -63,7 +62,7 @@ class EwaldElectrode : public Ewald, public ElectrodeKSpace { #endif #endif - /* ERROR/WARNING messages: +/* ERROR/WARNING messages: E: Illegal ... command diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index dc72583e34..c743e805b0 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -17,11 +17,6 @@ #include "fix_electrode_conp.h" -#include -#include -#include -#include - #include "atom.h" #include "comm.h" #include "compute.h" @@ -43,6 +38,11 @@ #include "pointers.h" #include "variable.h" +#include +#include +#include +#include + using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; @@ -899,7 +899,7 @@ double FixElectrodeConp::compute_vector(int i) /* ---------------------------------------------------------------------- */ -double FixElectrodeConp::potential_energy(int eflag, std::vector mpos) +double FixElectrodeConp::potential_energy(int eflag, const std::vector &mpos) { // corrections to energy due to potential psi double const qqrd2e = force->qqrd2e; diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 989806822a..50a5b22e26 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(electrode/conp, FixElectrodeConp) +FixStyle(electrode/conp, FixElectrodeConp); // clang-format on #else @@ -26,12 +26,12 @@ FixStyle(electrode/conp, FixElectrodeConp) #ifndef LMP_FIX_ELECTRODE_CONP_H #define LMP_FIX_ELECTRODE_CONP_H -#include -#include - #include "electrode_accel_interface.h" #include "fix.h" +#include +#include + namespace LAMMPS_NS { class FixElectrodeConp : public Fix { @@ -90,7 +90,7 @@ class FixElectrodeConp : public Fix { void symmetrize(); double gausscorr(int, bool); void update_charges(); - double potential_energy(int, std::vector); + double potential_energy(int, const std::vector &); double self_energy(int); std::vector local_to_matrix(); void write_to_file(FILE *, std::vector, std::vector>); diff --git a/src/ELECTRODE/fix_electrode_conq.cpp b/src/ELECTRODE/fix_electrode_conq.cpp index 2d8b35778e..fa6240816c 100644 --- a/src/ELECTRODE/fix_electrode_conq.cpp +++ b/src/ELECTRODE/fix_electrode_conq.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ELECTRODE/fix_electrode_conq.h b/src/ELECTRODE/fix_electrode_conq.h index 478f8dfb86..40019a9667 100644 --- a/src/ELECTRODE/fix_electrode_conq.h +++ b/src/ELECTRODE/fix_electrode_conq.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(electrode/conq, FixElectrodeConq) +FixStyle(electrode/conq, FixElectrodeConq); // clang-format on #else @@ -26,7 +26,6 @@ FixStyle(electrode/conq, FixElectrodeConq) #ifndef LMP_FIX_ELECTRODE_CONQ_H #define LMP_FIX_ELECTRODE_CONQ_H -#include "fix.h" #include "fix_electrode_conp.h" namespace LAMMPS_NS { diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp index fe414d5ed9..940739029e 100644 --- a/src/ELECTRODE/fix_electrode_thermo.cpp +++ b/src/ELECTRODE/fix_electrode_thermo.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -27,7 +27,6 @@ #include "variable.h" using namespace LAMMPS_NS; -using namespace std; #define NUM_GROUPS 2 #define SMALL 0.00001 diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h index 2e9c728305..e451e77d0f 100644 --- a/src/ELECTRODE/fix_electrode_thermo.h +++ b/src/ELECTRODE/fix_electrode_thermo.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(electrode/thermo, FixElectrodeThermo) +FixStyle(electrode/thermo, FixElectrodeThermo); // clang-format on #else @@ -26,7 +26,6 @@ FixStyle(electrode/thermo, FixElectrodeThermo) #ifndef LMP_FIX_ELECTRODE_THERMO_H #define LMP_FIX_ELECTRODE_THERMO_H -#include "fix.h" #include "fix_electrode_conp.h" namespace LAMMPS_NS { diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 7ecdd870dc..d96a88f342 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -17,13 +17,10 @@ #include "pppm_electrode.h" -#include -#include -#include - #include "angle.h" #include "atom.h" #include "bond.h" +#include "boundary_correction.h" #include "comm.h" #include "domain.h" #include "error.h" @@ -40,10 +37,13 @@ #include "update.h" #include "wire_dipole.h" +#include +#include +#include + using namespace LAMMPS_NS; using namespace MathConst; using namespace MathSpecial; -using namespace std; #define MAXORDER 7 #define OFFSET 16384 @@ -666,7 +666,7 @@ void PPPMElectrode::compute_matrix(bigint *imat, double **matrix) compute(1, 0); // fft green's function k -> r - vector greens_real(nz_pppm * ny_pppm * nx_pppm, 0.); + std::vector greens_real(nz_pppm * ny_pppm * nx_pppm, 0.); for (int i = 0, n = 0; i < nfft; i++) { work2[n++] = greensfn[i]; work2[n++] = ZEROF; @@ -705,7 +705,7 @@ void PPPMElectrode::compute_matrix(bigint *imat, double **matrix) /* ----------------------------------------------------------------------*/ -void PPPMElectrode::one_step_multiplication(bigint *imat, vector greens_real, +void PPPMElectrode::one_step_multiplication(bigint *imat, const std::vector &greens_real, double **x_ele, double **matrix, int const nmat) { // map green's function in real space from mesh to particle positions @@ -718,8 +718,8 @@ void PPPMElectrode::one_step_multiplication(bigint *imat, vector greens_ double step1_time = MPI_Wtime(); // precalculate rho_1d for local electrode - vector>> rho1d_j(nlocal, - vector>(3, vector(order, 0))); + std::vector>> rho1d_j( + nlocal, std::vector>(3, std::vector(order, 0))); for (int j = 0; j < nlocal; j++) { int jpos = imat[j]; if (jpos < 0) continue; @@ -795,7 +795,7 @@ void PPPMElectrode::one_step_multiplication(bigint *imat, vector greens_ /* ----------------------------------------------------------------------*/ -void PPPMElectrode::two_step_multiplication(bigint *imat, vector greens_real, +void PPPMElectrode::two_step_multiplication(bigint *imat, const std::vector &greens_real, double **x_ele, double **matrix, int const nmat) { // map green's function in real space from mesh to particle positions @@ -808,7 +808,7 @@ void PPPMElectrode::two_step_multiplication(bigint *imat, vector greens_ int ny_ele = nyhi_out - nylo_out + 1; // ny_pppm + order + 1; int nz_ele = nzhi_out - nzlo_out + 1; // nz_pppm + order + 1; int nxyz = nx_ele * ny_ele * nz_ele; - vector> gw(nmat, vector(nxyz, 0.)); + std::vector> gw(nmat, std::vector(nxyz, 0.)); // loops over weights of electrode atoms and weights of complete grid // (nx,ny,nz) = global coords of grid pt to "lower left" of charge @@ -971,7 +971,7 @@ void PPPMElectrode::allocate_peratom() peratom_allocate_flag = 1; memory->create3d_offset(v0_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, - "pppm:v0_brick"); + "pppm:v0_brick"); memory->create3d_offset(v1_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, "pppm:v1_brick"); memory->create3d_offset(v2_brick, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index f3c4a9a13f..e02ed8e604 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -18,7 +18,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/electrode, PPPMElectrode) +KSpaceStyle(pppm/electrode, PPPMElectrode); // clang-format on #else @@ -26,10 +26,8 @@ KSpaceStyle(pppm/electrode, PPPMElectrode) #ifndef LMP_PPPM_ELECTRODE_H #define LMP_PPPM_ELECTRODE_H -#include "boundary_correction.h" #include "electrode_kspace.h" #include "pppm.h" -#include #if defined(FFT_FFTW3) #define LMP_FFT_LIB "FFTW3" @@ -117,8 +115,10 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { void start_compute(); void make_rho_in_brick(bigint *, FFT_SCALAR ***, bool); void project_psi(bigint *, double *vec); - void one_step_multiplication(bigint *, std::vector, double **, double **, int const); - void two_step_multiplication(bigint *, std::vector, double **, double **, int const); + void one_step_multiplication(bigint *, const std::vector &, double **, double **, + int const); + void two_step_multiplication(bigint *, const std::vector &, double **, double **, + int const); bool compute_vector_called; bigint *imat_cached; }; @@ -128,7 +128,7 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { #endif #endif - /* ERROR/WARNING messages: +/* ERROR/WARNING messages: E: Illegal ... command diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp index 249a37d2b7..373b3456df 100644 --- a/src/ELECTRODE/slab_2d.cpp +++ b/src/ELECTRODE/slab_2d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -25,7 +25,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -using namespace std; /* ---------------------------------------------------------------------- Slab-geometry correction term (k=0) of EW2D. See Hu, JCTC 10:12 (2014) @@ -42,12 +41,12 @@ void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, dou int nlocal = atom->nlocal; bigint natoms = atom->natoms; - vector z = vector(nlocal); + std::vector z = std::vector(nlocal); for (int i = 0; i < nlocal; i++) z[i] = x[i][2]; - vector z_all = vector(natoms); - vector q_all = vector(natoms); - vector recvcounts = gather_recvcounts(nlocal); - vector displs = gather_displs(recvcounts); + std::vector z_all = std::vector(natoms); + std::vector q_all = std::vector(natoms); + std::vector recvcounts = gather_recvcounts(nlocal); + std::vector displs = gather_displs(recvcounts); MPI_Allgatherv(q, nlocal, MPI_DOUBLE, &q_all.front(), &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); MPI_Allgatherv(&z.front(), nlocal, MPI_DOUBLE, &z_all.front(), &recvcounts.front(), @@ -85,8 +84,8 @@ void Slab2d::vector_corr(bigint *imat, double *vec) int const nlocal = atom->nlocal; double **x = atom->x; double *q = atom->q; - vector z_local; // z coordinates of electrolyte atoms - vector q_local; // charges of electrolyte atoms + std::vector z_local; // z coordinates of electrolyte atoms + std::vector q_local; // charges of electrolyte atoms for (int i = 0; i < nlocal; i++) { if (imat[i] < 0) { z_local.push_back(x[i][2]); @@ -97,10 +96,10 @@ void Slab2d::vector_corr(bigint *imat, double *vec) int n_electrolyte_local = z_local.size(); int n_electrolyte; MPI_Allreduce(&n_electrolyte_local, &n_electrolyte, 1, MPI_INT, MPI_SUM, world); - vector z_all = vector(n_electrolyte); - vector q_all = vector(n_electrolyte); - vector recvcounts = gather_recvcounts(n_electrolyte_local); - vector displs = gather_displs(recvcounts); + std::vector z_all = std::vector(n_electrolyte); + std::vector q_all = std::vector(n_electrolyte); + std::vector recvcounts = gather_recvcounts(n_electrolyte_local); + std::vector displs = gather_displs(recvcounts); MPI_Allgatherv(&z_local.front(), n_electrolyte_local, MPI_DOUBLE, &z_all.front(), &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); MPI_Allgatherv(&q_local.front(), n_electrolyte_local, MPI_DOUBLE, &q_all.front(), @@ -133,23 +132,23 @@ void Slab2d::matrix_corr(bigint *imat, double **matrix) MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); // gather non-periodic positions of groups - vector nprd_local = vector(ngrouplocal); + std::vector nprd_local = std::vector(ngrouplocal); for (int i = 0, n = 0; i < nlocal; i++) { if (imat[i] < 0) continue; nprd_local[n++] = x[i][2]; } // gather subsets nprd positions - vector recvcounts = gather_recvcounts(ngrouplocal); - vector displs = gather_displs(recvcounts); - vector nprd_all = vector(ngroup); + std::vector recvcounts = gather_recvcounts(ngrouplocal); + std::vector displs = gather_displs(recvcounts); + std::vector nprd_all = std::vector(ngroup); MPI_Allgatherv(&nprd_local.front(), ngrouplocal, MPI_DOUBLE, &nprd_all.front(), &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); const double g_ewald_inv = 1.0 / g_ewald; const double g_ewald_sq = g_ewald * g_ewald; const double prefac = 2.0 * MY_PIS / area; - vector jmat = gather_jmat(imat); + std::vector jmat = gather_jmat(imat); for (int i = 0; i < nlocal; i++) { if (imat[i] < 0) continue; for (bigint j = 0; j < ngroup; j++) { diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h index 86913ef140..68718cbe37 100644 --- a/src/ELECTRODE/slab_2d.h +++ b/src/ELECTRODE/slab_2d.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp index 612fbccf17..376f1e25d6 100644 --- a/src/ELECTRODE/slab_dipole.cpp +++ b/src/ELECTRODE/slab_dipole.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -24,7 +24,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -using namespace std; #define SMALL 0.00001 @@ -114,20 +113,20 @@ void SlabDipole::matrix_corr(bigint *imat, double **matrix) bigint ngroup = 0; MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); - vector nprd_local = vector(ngrouplocal); + std::vector nprd_local = std::vector(ngrouplocal); for (int i = 0, n = 0; i < nlocal; i++) { if (imat[i] < 0) continue; nprd_local[n++] = x[i][2]; } // gather subsets nprd positions - vector recvcounts = gather_recvcounts(ngrouplocal); - vector displs = gather_displs(recvcounts); - vector nprd_all = vector(ngroup); + std::vector recvcounts = gather_recvcounts(ngrouplocal); + std::vector displs = gather_displs(recvcounts); + std::vector nprd_all = std::vector(ngroup); MPI_Allgatherv(&nprd_local.front(), ngrouplocal, MPI_DOUBLE, &nprd_all.front(), &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); - vector jmat = gather_jmat(imat); + std::vector jmat = gather_jmat(imat); const double prefac = MY_4PI / volume; for (int i = 0; i < nlocal; i++) { if (imat[i] < 0) continue; diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h index 2d3f566222..63c9f94828 100644 --- a/src/ELECTRODE/slab_dipole.h +++ b/src/ELECTRODE/slab_dipole.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp index a1038858a8..94c5801abb 100644 --- a/src/ELECTRODE/wire_dipole.cpp +++ b/src/ELECTRODE/wire_dipole.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -24,7 +24,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -using namespace std; /* ---------------------------------------------------------------------- Wire-geometry correction term to dampen inter-wire interactions between @@ -125,8 +124,8 @@ void WireDipole::matrix_corr(bigint *imat, double **matrix) MPI_Allreduce(&ngrouplocal, &ngroup, 1, MPI_INT, MPI_SUM, world); // gather non-periodic positions of groups - vector xprd_local = vector(ngrouplocal); - vector yprd_local = vector(ngrouplocal); + std::vector xprd_local = std::vector(ngrouplocal); + std::vector yprd_local = std::vector(ngrouplocal); for (int i = 0, n = 0; i < nlocal; i++) { if (imat[i] < 0) continue; xprd_local[n] = x[i][0]; @@ -135,16 +134,16 @@ void WireDipole::matrix_corr(bigint *imat, double **matrix) } // gather subsets nprd positions - vector recvcounts = gather_recvcounts(ngrouplocal); - vector displs = gather_displs(recvcounts); - vector xprd_all = vector(ngroup); - vector yprd_all = vector(ngroup); + std::vector recvcounts = gather_recvcounts(ngrouplocal); + std::vector displs = gather_displs(recvcounts); + std::vector xprd_all = std::vector(ngroup); + std::vector yprd_all = std::vector(ngroup); MPI_Allgatherv(&xprd_local.front(), ngrouplocal, MPI_DOUBLE, &xprd_all.front(), &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); MPI_Allgatherv(&yprd_local.front(), ngrouplocal, MPI_DOUBLE, &yprd_all.front(), &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); - vector jmat = gather_jmat(imat); + std::vector jmat = gather_jmat(imat); const double prefac = MY_2PI / volume; for (int i = 0; i < nlocal; i++) { if (imat[i] < 0) continue; diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h index 811fafc529..a30b97996b 100644 --- a/src/ELECTRODE/wire_dipole.h +++ b/src/ELECTRODE/wire_dipole.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/electrode_accel_intel.cpp b/src/INTEL/electrode_accel_intel.cpp index b21e834cd9..6f46452eef 100644 --- a/src/INTEL/electrode_accel_intel.cpp +++ b/src/INTEL/electrode_accel_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/electrode_accel_intel.h b/src/INTEL/electrode_accel_intel.h index 5d236b9b34..7ef34b912b 100644 --- a/src/INTEL/electrode_accel_intel.h +++ b/src/INTEL/electrode_accel_intel.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/fix_electrode_conp_intel.h b/src/INTEL/fix_electrode_conp_intel.h index b1f0779984..0130fb2c55 100644 --- a/src/INTEL/fix_electrode_conp_intel.h +++ b/src/INTEL/fix_electrode_conp_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/fix_electrode_conq_intel.h b/src/INTEL/fix_electrode_conq_intel.h index ad9cc2ce40..5c5c166851 100644 --- a/src/INTEL/fix_electrode_conq_intel.h +++ b/src/INTEL/fix_electrode_conq_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/fix_electrode_thermo_intel.h b/src/INTEL/fix_electrode_thermo_intel.h index 5b56f35f1f..0625281972 100644 --- a/src/INTEL/fix_electrode_thermo_intel.h +++ b/src/INTEL/fix_electrode_thermo_intel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index ee065ae603..92b9728ea6 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h index b26035e112..33fdf35ef7 100644 --- a/src/INTEL/pppm_electrode_intel.h +++ b/src/INTEL/pppm_electrode_intel.h @@ -1,6 +1,6 @@ /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index 9307ffd162..1e73fb940a 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -1159,12 +1159,12 @@ int PPPMIntel::use_base() { /* ---------------------------------------------------------------------- allows usage in derived classes (pppm/electrode/intel) ------------------------------------------------------------------------- */ -template void PPPMIntel::particle_map(IntelBuffers *buffers); +template void PPPMIntel::particle_map(IntelBuffers *buffers); template void PPPMIntel::particle_map(IntelBuffers *buffers); template void PPPMIntel::particle_map(IntelBuffers *buffers); -template void PPPMIntel::make_rho(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); template void PPPMIntel::make_rho(IntelBuffers *buffers); template void PPPMIntel::make_rho(IntelBuffers *buffers); -template void PPPMIntel::make_rho(IntelBuffers *buffers); +template void PPPMIntel::make_rho(IntelBuffers *buffers); template void PPPMIntel::make_rho(IntelBuffers *buffers); template void PPPMIntel::make_rho(IntelBuffers *buffers); From 387b0df554c826d6480d5500f16159128d2a06eb Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens Date: Wed, 6 Apr 2022 08:20:45 +0200 Subject: [PATCH 041/343] Remove gitlab pipeline --- .gitlab-ci.yml | 42 ------------------------------------------ 1 file changed, 42 deletions(-) delete mode 100644 .gitlab-ci.yml diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml deleted file mode 100644 index bd62ec3e7b..0000000000 --- a/.gitlab-ci.yml +++ /dev/null @@ -1,42 +0,0 @@ -stages: - - unit-tests -image: ubuntu - -unit-tests: - stage: unit-tests - script: - - echo "Installing dependencies" - - apt-get update - - apt-get install -y cmake make gcc g++ gfortran python3 python3-numpy python3-yaml libblas-dev liblapack-dev - - base_dir=$PWD - - echo "Checking code style" - - python3 ./tools/coding_standard/homepage.py . - - python3 ./tools/coding_standard/whitespace.py . - - python3 ./tools/coding_standard/permissions.py . - - echo "Building lammps in directory $base_dir" - - mkdir build && cd build - - cmake ../cmake - - cmake -D ENABLE_TESTING=on . - - cmake -DCMAKE_BUILD_TYPE=Debug . - - cmake -D PKG_MOLECULE=yes . - - cmake -D PKG_KSPACE=yes . - - cmake -D PKG_RIGID=yes . - - cmake -D PKG_MISC=yes . - - cmake -D PKG_ELECTRODE=yes . - - cmake --build . - - cmake -D PKG_INTEL=yes . - - cmake --build . - # need to run unit tests w/o root privileges - - adduser tester - - chown -R tester $base_dir - - runuser -u tester ctest - - echo "running tests in examples/PACKAGES/electrode subdirectory of $base_dir" - - lmpbin=$base_dir/build/lmp - - cd $base_dir/examples/PACKAGES/electrode/check_amat/ - - bash check.sh $lmpbin - - cd $base_dir/examples/PACKAGES/electrode/check_etypes/ - - bash check.sh $lmpbin - - cd $base_dir/examples/PACKAGES/electrode/check_ffield/ - - bash check.sh $lmpbin - - cd $base_dir/examples/PACKAGES/electrode/check_intel/ - - bash check.sh $lmpbin From cab6fca22e05dff65ddb23adc3266519b67c24dc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 07:00:39 -0400 Subject: [PATCH 042/343] update to latest upstream and modernize neighbor list request handling --- src/ELECTRODE/fix_electrode_conp.cpp | 33 +++++++--------------------- src/neigh_request.cpp | 6 +++++ src/neigh_request.h | 1 + 3 files changed, 15 insertions(+), 25 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index c743e805b0..047b94e6f6 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -376,10 +376,8 @@ void FixElectrodeConp::init() if (etypes_neighlists) request_etypes_neighlists(); else { - int irequest = neighbor->request(this, instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - if (intelflag) neighbor->requests[irequest]->intel = 1; + auto Req = neighbor->add_request(this); + if (intelflag) Req->enable_intel(); } } @@ -1158,30 +1156,15 @@ void FixElectrodeConp::request_etypes_neighlists() } if (!(read_inv || read_mat)) { - mat_request = neighbor->request(this, instance_me); - NeighRequest *matRq = neighbor->requests[mat_request]; - matRq->pair = 0; - matRq->fix = 1; - matRq->half = 1; - matRq->full = 0; - matRq->occasional = 1; - matRq->skip = 1; - matRq->iskip = iskip_mat; - matRq->ijskip = ijskip_mat; - if (intelflag) matRq->intel = 1; + auto matReq = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); + matReq->set_skip(iskip_mat,ijskip_mat); + if (intelflag) matReq->enable_intel(); } else { delete[] iskip_mat; memory->destroy(ijskip_mat); } - vec_request = neighbor->request(this, instance_me); - NeighRequest *vecRq = neighbor->requests[vec_request]; - vecRq->pair = 0; - vecRq->fix = 1; - vecRq->half = 1; - vecRq->full = 0; - vecRq->skip = 1; - vecRq->iskip = iskip_vec; - vecRq->ijskip = ijskip_vec; - if (intelflag) vecRq->intel = 1; + auto vecReq = neighbor->add_request(this); + vecReq->set_skip(iskip_vec,ijskip_vec); + if (intelflag) vecReq->enable_intel(); } diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 9d4adfbd96..f859ca0fd4 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -317,3 +317,9 @@ void NeighRequest::enable_ghost() { ghost = 1; } + +void NeighRequest::enable_intel() +{ + intel = 1; + omp = 0; +} diff --git a/src/neigh_request.h b/src/neigh_request.h index c8c2277acc..bf1e8fced7 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -137,6 +137,7 @@ class NeighRequest : protected Pointers { void set_skip(int *, int **); void enable_full(); void enable_ghost(); + void enable_intel(); int get_size() const { return size; } void *get_requestor() const { return requestor; } From 6dea9fa10cec1771ecc5b47d7f052eaca09f1dfb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 07:10:31 -0400 Subject: [PATCH 043/343] add missing dependency handling in GNU make build for ELECTRODE package --- src/Depend.sh | 4 ++++ src/INTEL/Install.sh | 2 ++ 2 files changed, 6 insertions(+) diff --git a/src/Depend.sh b/src/Depend.sh index 1de6edbb63..d6542e4b0b 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -78,6 +78,10 @@ if (test $1 = "DPD-BASIC") then depend INTEL fi +if (test $1 = "ELECTRODE") then + depend INTEL +fi + if (test $1 = "EXTRA-COMPUTE") then depend KOKKOS fi diff --git a/src/INTEL/Install.sh b/src/INTEL/Install.sh index 94d967b194..2d6d82fae5 100755 --- a/src/INTEL/Install.sh +++ b/src/INTEL/Install.sh @@ -51,6 +51,8 @@ action npair_intel.cpp action intel_simd.h action intel_intrinsics.h pair_tersoff_intel.cpp action intel_intrinsics_airebo.h pair_airebo_intel.cpp +action electrode_accel_intel.h fix_electrode_conp.cpp +action electrode_accel_intel.cpp fix_electrode_conp.cpp if (test $mode = 1) then From 7673eda94715fe98aba74b22f031c6c72dd770e6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 07:16:22 -0400 Subject: [PATCH 044/343] apply clang-format --- src/ELECTRODE/boundary_correction.cpp | 1 - src/ELECTRODE/electrode_vector.cpp | 1 - src/ELECTRODE/electrode_vector.h | 1 - src/ELECTRODE/ewald_electrode.cpp | 1 - src/ELECTRODE/fix_electrode_conp.cpp | 4 ++-- src/ELECTRODE/pppm_electrode.cpp | 1 - 6 files changed, 2 insertions(+), 7 deletions(-) diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp index a22e4bb1e1..7bc7fa4e45 100644 --- a/src/ELECTRODE/boundary_correction.cpp +++ b/src/ELECTRODE/boundary_correction.cpp @@ -89,4 +89,3 @@ std::vector BoundaryCorrection::gather_jmat(bigint *imat) &recvcounts.front(), &displs.front(), MPI_LMP_BIGINT, world); return jmat; } - diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index 5dd78f9b26..8085ae3dd6 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -204,4 +204,3 @@ double ElectrodeVector::calc_erfc(double x) double t = 1.0 / (1.0 + EWALD_P * x); return t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; } - diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h index ae2cd15f28..a374bdd2d2 100644 --- a/src/ELECTRODE/electrode_vector.h +++ b/src/ELECTRODE/electrode_vector.h @@ -57,4 +57,3 @@ class ElectrodeVector : protected Pointers { }; } // namespace LAMMPS_NS - diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index ce17aa0824..f909cb8d8c 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -1153,4 +1153,3 @@ void EwaldElectrode::update_eikr(bool enforce_update) eik_dot_r(); } } - diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 047b94e6f6..631158bfb0 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -1157,7 +1157,7 @@ void FixElectrodeConp::request_etypes_neighlists() if (!(read_inv || read_mat)) { auto matReq = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); - matReq->set_skip(iskip_mat,ijskip_mat); + matReq->set_skip(iskip_mat, ijskip_mat); if (intelflag) matReq->enable_intel(); } else { delete[] iskip_mat; @@ -1165,6 +1165,6 @@ void FixElectrodeConp::request_etypes_neighlists() } auto vecReq = neighbor->add_request(this); - vecReq->set_skip(iskip_vec,ijskip_vec); + vecReq->set_skip(iskip_vec, ijskip_vec); if (intelflag) vecReq->enable_intel(); } diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index d96a88f342..344ed39f8e 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -1682,4 +1682,3 @@ void PPPMElectrode::compute_vector_corr(bigint *imat, double *vec) { boundcorr->vector_corr(imat, vec); } - From 23598fa658a11a46826fd26cfbca81ee954b35d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 07:34:31 -0400 Subject: [PATCH 045/343] spelling --- doc/src/fix_electrode_conp.rst | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 11 +++++++++++ 2 files changed, 13 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst index e936559b2e..86da901b23 100644 --- a/doc/src/fix_electrode_conp.rst +++ b/doc/src/fix_electrode_conp.rst @@ -123,7 +123,7 @@ If this option is used parameters must be set for all atom types of the electrod .. warning:: - Atom positions of electrode particles have to be fixed at all times. + Positions of electrode particles have to be immobilized at all times. The parallelization for the fix works best if electrode atoms are evenly distributed across processors. For a system with two electrodes at the bottom @@ -137,7 +137,7 @@ and top of the cell this can be achieved with *processors * * 2*. .. _Siepmann: -**(Siepmann)** Siepmann and Strik, J. Chem. Phys. 102, 511 (1995). +**(Siepmann)** Siepmann and Sprik, J. Chem. Phys. 102, 511 (1995). .. _Reed3: diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 19fa8661d7..3bad9c707e 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -48,6 +48,7 @@ agilio Agilio agni Agnolin +Ahrens Ai Aidan aij @@ -508,6 +509,8 @@ configfile configurational conformational Connor +conp +conq ConstMatrix Contrib cooperativity @@ -646,6 +649,7 @@ deepskyblue defgrad defn deformable +Deissenbeck del delaystep deleteIDs @@ -861,6 +865,7 @@ Eisenforschung Ejtehadi El elaplong +elastance Electroneg electronegative electronegativity @@ -973,6 +978,7 @@ evector Everaers Evgeny evirials +ew ewald Ewald excitations @@ -1480,6 +1486,7 @@ iva Ivanov Ivector Iw +Iwers iwyu ixcm ixx @@ -1963,6 +1970,7 @@ mediumvioletred Mees Mehl Mei +Meissner Melchor Meloni Melrose @@ -2644,6 +2652,7 @@ postfixed postfixes Postma Potapkin +potentiostat potin Pourtois powderblue @@ -2991,6 +3000,7 @@ Scalable scalexy scalexz scaleyz +Scalfi Schaik Schilfgarde Schimansky @@ -3138,6 +3148,7 @@ SPH Spickermann splined spparks +Sprik Springer springgreen spx From a94fa0a84081612ac345056fffa56c60ba3d3f9b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 07:44:33 -0400 Subject: [PATCH 046/343] formatting --- src/ELECTRODE/ewald_electrode.cpp | 16 +++++++--------- src/ELECTRODE/ewald_electrode.h | 2 -- src/ELECTRODE/pppm_electrode.cpp | 4 +--- src/ELECTRODE/pppm_electrode.h | 2 -- 4 files changed, 8 insertions(+), 16 deletions(-) diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index f909cb8d8c..2ea9632af3 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -61,23 +61,23 @@ void EwaldElectrode::init() if (comm->me == 0) utils::logmesg(lmp, "Ewald/electrode initialization ...\n"); // error check - if (domain->triclinic) error->all(FLERR, "Cannot (yet) use Ewald with triclinic box "); + if (domain->triclinic) error->all(FLERR, "Cannot (yet) use ewald/electrode with triclinic box "); // triclinic_check(); - if (domain->dimension == 2) error->all(FLERR, "Cannot use Ewald with 2d simulation"); + if (domain->dimension == 2) error->all(FLERR, "Cannot use ewald/electrode with 2d simulation"); - if (!atom->q_flag) error->all(FLERR, "KSpace style requires atom attribute q"); + if (!atom->q_flag) error->all(FLERR, "KSpace style ewald/electrode requires atom attribute q"); if (slabflag == 0 && wireflag == 0 && domain->nonperiodic > 0) - error->all(FLERR, "Cannot use non-periodic boundaries with Ewald"); + error->all(FLERR, "Cannot use non-periodic boundaries with ewald/electrode"); if (slabflag) { if (wireflag) error->all(FLERR, "Cannot use slab and wire corrections together"); if (domain->xperiodic != 1 || domain->yperiodic != 1 || domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1) - error->all(FLERR, "Incorrect boundaries with slab Ewald"); + error->all(FLERR, "Incorrect boundaries with slab ewald/electrod"); } else if (wireflag) { if (domain->zperiodic != 1 || domain->boundary[0][0] != 1 || domain->boundary[0][1] != 1 || domain->boundary[1][0] != 1 || domain->boundary[1][1] != 1) - error->all(FLERR, "Incorrect boundaries with wire Ewald"); + error->all(FLERR, "Incorrect boundaries with wire ewald/electrode"); } int *per = domain->periodicity; @@ -881,7 +881,7 @@ void EwaldElectrode::coeffs() void EwaldElectrode::compute_group_group(int /*groupbit_A*/, int /*groupbit_B*/, int /*AA_flag*/) { - error->all(FLERR, "Cannot (yet) use K-space ewald/electrode with compute group/group"); + error->all(FLERR, "Cannot (yet) use ewald/electrode style with compute group/group"); } /* ---------------------------------------------------------------------- @@ -1102,8 +1102,6 @@ void EwaldElectrode::compute_matrix(bigint *imat, double **matrix) matrix[imat[i]][jmat[j]] += aij; if (imat[i] != jmat[j]) matrix[jmat[j]][imat[i]] += aij; } - - if ((i + 1) % 500 == 0) printf("(%d/%d) on %d\n", i + 1, nlocal, comm->me); } memory->destroy(jmat); diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index 43999f240a..178cd9466e 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -16,11 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - // clang-format off KSpaceStyle(ewald/electrode, EwaldElectrode); // clang-format on - #else #ifndef LMP_EWALD_ELECTRODE_H diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 344ed39f8e..0712456942 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -227,9 +227,7 @@ void PPPMElectrode::init() if (order < minorder) error->all(FLERR, "PPPM/electrode order < minimum allowed order"); if (!overlap_allowed && !gctmp->ghost_adjacent()) - error->all(FLERR, - "PPPM/electrode grid stencil extends " - "beyond nearest neighbor processor"); + error->all(FLERR, "PPPM/electrode grid stencil extends beyond nearest neighbor processor"); if (gctmp) delete gctmp; // adjust g_ewald diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index e02ed8e604..d9f1b905bb 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -16,11 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - // clang-format off KSpaceStyle(pppm/electrode, PPPMElectrode); // clang-format on - #else #ifndef LMP_PPPM_ELECTRODE_H From ce62da1cca04c13c83e358c1b6dd6095f7f72d3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 07:53:17 -0400 Subject: [PATCH 047/343] compatibility with legacy OpenMP implementations --- src/INTEL/pppm_electrode_intel.cpp | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 92b9728ea6..95f9d5bf1a 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -20,10 +20,6 @@ #include "pppm_electrode_intel.h" -#include -#include -#include - #include "angle.h" #include "atom.h" #include "bond.h" @@ -45,6 +41,9 @@ #include "update.h" #include "wire_dipole.h" +#include +#include + using namespace LAMMPS_NS; using namespace std; @@ -394,7 +393,7 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint nthr = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE shared(nlocal, nthr, imat, vec) if (!_use_lrt) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nlocal, nthr, imat, vec) if (!_use_lrt) #endif { const flt_t scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); @@ -884,7 +883,7 @@ void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, nthr = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE shared(nthr, nlocal, global_density, imat) if (!_use_lrt) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, nlocal, global_density, imat) if (!_use_lrt) #endif { const int nix = nxhi_out - nxlo_out + 1; @@ -986,7 +985,7 @@ void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, // reduce all the perthread_densities into global_density if (nthr > 1) { #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE shared(nthr, global_density) if (!_use_lrt) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, global_density) if (!_use_lrt) #endif { int ifrom, ito, tid; From 8625a6d946877d2654084e8cfad466c24bf65ae6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 08:00:11 -0400 Subject: [PATCH 048/343] apply clang-format --- src/INTEL/electrode_accel_intel.cpp | 24 +++++++++++------------- src/INTEL/electrode_accel_intel.h | 2 +- src/INTEL/fix_electrode_conp_intel.h | 8 ++++---- src/INTEL/fix_electrode_conq_intel.h | 8 ++++---- src/INTEL/fix_electrode_thermo_intel.h | 9 +++++---- src/INTEL/pppm_electrode_intel.h | 9 ++++----- 6 files changed, 29 insertions(+), 31 deletions(-) diff --git a/src/INTEL/electrode_accel_intel.cpp b/src/INTEL/electrode_accel_intel.cpp index 6f46452eef..ef5553cf81 100644 --- a/src/INTEL/electrode_accel_intel.cpp +++ b/src/INTEL/electrode_accel_intel.cpp @@ -20,18 +20,17 @@ using namespace LAMMPS_NS; -ElectrodeAccelIntel::ElectrodeAccelIntel(class LAMMPS *lmp) - : ElectrodeAccelInterface(lmp) {} +ElectrodeAccelIntel::ElectrodeAccelIntel(class LAMMPS *lmp) : ElectrodeAccelInterface(lmp) {} -void ElectrodeAccelIntel::intel_find_fix() { +void ElectrodeAccelIntel::intel_find_fix() +{ int ifix = modify->find_fix("package_intel"); - if (ifix < 0) - error->all(FLERR, - "The 'package intel' command is required for /intel styles"); + if (ifix < 0) error->all(FLERR, "The 'package intel' command is required for /intel styles"); fix = static_cast(modify->fix[ifix]); } -void ElectrodeAccelIntel::intel_pack_buffers() { +void ElectrodeAccelIntel::intel_pack_buffers() +{ switch (fix->precision()) { case FixIntel::PREC_MODE_MIXED: intel_pack_buffers_prec(fix->get_mixed_buffers()); @@ -39,14 +38,14 @@ void ElectrodeAccelIntel::intel_pack_buffers() { case FixIntel::PREC_MODE_DOUBLE: intel_pack_buffers_prec(fix->get_double_buffers()); break; - default: // FixIntel::PREC_MODE_SINGLE + default: // FixIntel::PREC_MODE_SINGLE intel_pack_buffers_prec(fix->get_single_buffers()); } } template -void ElectrodeAccelIntel::intel_pack_buffers_prec( - IntelBuffers *buffers) { +void ElectrodeAccelIntel::intel_pack_buffers_prec(IntelBuffers *buffers) +{ fix->start_watch(TIME_PACK); int packthreads; if (comm->nthreads > INTEL_HTHREADS) @@ -58,10 +57,9 @@ void ElectrodeAccelIntel::intel_pack_buffers_prec( #endif { int ifrom, ito, tid; - IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost, - packthreads, sizeof(ATOM_T)); + IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost, packthreads, + sizeof(ATOM_T)); buffers->thr_pack(ifrom, ito, 0); } fix->stop_watch(TIME_PACK); } - diff --git a/src/INTEL/electrode_accel_intel.h b/src/INTEL/electrode_accel_intel.h index 7ef34b912b..6b2c456715 100644 --- a/src/INTEL/electrode_accel_intel.h +++ b/src/INTEL/electrode_accel_intel.h @@ -32,6 +32,6 @@ class ElectrodeAccelIntel : public ElectrodeAccelInterface { void intel_pack_buffers_prec(IntelBuffers *buffers); }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif diff --git a/src/INTEL/fix_electrode_conp_intel.h b/src/INTEL/fix_electrode_conp_intel.h index 0130fb2c55..a9ea938dcc 100644 --- a/src/INTEL/fix_electrode_conp_intel.h +++ b/src/INTEL/fix_electrode_conp_intel.h @@ -26,22 +26,22 @@ FixStyle(electrode/conp/intel, FixElectrodeConpIntel) #ifndef LMP_FIX_ELECTRODE_CONP_INTEL_H #define LMP_FIX_ELECTRODE_CONP_INTEL_H -#include "fix_electrode_conp.h" #include "electrode_accel_intel.h" +#include "fix_electrode_conp.h" namespace LAMMPS_NS { class FixElectrodeConpIntel : public FixElectrodeConp { public: - FixElectrodeConpIntel(class LAMMPS *lmp, int narg, char **arg) - : FixElectrodeConp(lmp, narg, arg) { + FixElectrodeConpIntel(class LAMMPS *lmp, int narg, char **arg) : FixElectrodeConp(lmp, narg, arg) + { intelflag = true; delete accel_interface; accel_interface = new ElectrodeAccelIntel(lmp); } }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif diff --git a/src/INTEL/fix_electrode_conq_intel.h b/src/INTEL/fix_electrode_conq_intel.h index 5c5c166851..77ff4bf297 100644 --- a/src/INTEL/fix_electrode_conq_intel.h +++ b/src/INTEL/fix_electrode_conq_intel.h @@ -26,22 +26,22 @@ FixStyle(electrode/conq/intel, FixElectrodeConqIntel) #ifndef LMP_FIX_ELECTRODE_CONQ_INTEL_H #define LMP_FIX_ELECTRODE_CONQ_INTEL_H -#include "fix_electrode_conq.h" #include "electrode_accel_intel.h" +#include "fix_electrode_conq.h" namespace LAMMPS_NS { class FixElectrodeConqIntel : public FixElectrodeConq { public: - FixElectrodeConqIntel(class LAMMPS *lmp, int narg, char **arg) - : FixElectrodeConq(lmp, narg, arg) { + FixElectrodeConqIntel(class LAMMPS *lmp, int narg, char **arg) : FixElectrodeConq(lmp, narg, arg) + { intelflag = true; delete accel_interface; accel_interface = new ElectrodeAccelIntel(lmp); } }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif diff --git a/src/INTEL/fix_electrode_thermo_intel.h b/src/INTEL/fix_electrode_thermo_intel.h index 0625281972..d6e76af6c1 100644 --- a/src/INTEL/fix_electrode_thermo_intel.h +++ b/src/INTEL/fix_electrode_thermo_intel.h @@ -26,22 +26,23 @@ FixStyle(electrode/thermo/intel, FixElectrodeThermoIntel) #ifndef LMP_FIX_ELECTRODE_THERMO_INTEL_H #define LMP_FIX_ELECTRODE_THERMO_INTEL_H -#include "fix_electrode_thermo.h" #include "electrode_accel_intel.h" +#include "fix_electrode_thermo.h" namespace LAMMPS_NS { class FixElectrodeThermoIntel : public FixElectrodeThermo { public: - FixElectrodeThermoIntel(class LAMMPS *lmp, int narg, char **arg) - : FixElectrodeThermo(lmp, narg, arg) { + FixElectrodeThermoIntel(class LAMMPS *lmp, int narg, char **arg) : + FixElectrodeThermo(lmp, narg, arg) + { intelflag = true; delete accel_interface; accel_interface = new ElectrodeAccelIntel(lmp); } }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h index 33fdf35ef7..db0e5fc198 100644 --- a/src/INTEL/pppm_electrode_intel.h +++ b/src/INTEL/pppm_electrode_intel.h @@ -29,12 +29,12 @@ KSpaceStyle(pppm/electrode/intel,PPPMElectrodeIntel) #ifndef LMP_PPPM_ELECTRODE_INTEL_H #define LMP_PPPM_ELECTRODE_INTEL_H -#include "pppm.h" -#include "fix_intel.h" -#include -#include "electrode_kspace.h" #include "boundary_correction.h" +#include "electrode_kspace.h" +#include "fix_intel.h" +#include "pppm.h" #include "pppm_intel.h" +#include namespace LAMMPS_NS { @@ -97,4 +97,3 @@ class PPPMElectrodeIntel : public PPPMIntel, public ElectrodeKSpace { #endif #endif - From a04c0077b901759e5ae25cf927a12095d51850d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 09:04:17 -0400 Subject: [PATCH 049/343] silence some more compiler warnings and try to resolve issues with old compilers --- src/INTEL/pppm_electrode_intel.cpp | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 95f9d5bf1a..a16d53a70d 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -404,14 +404,11 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint const flt_t xi = delxinv; const flt_t yi = delyinv; const flt_t zi = delzinv; - const flt_t fdelvolinv = delvolinv; const flt_t fshiftone = shiftone; int ifrom, ito, tid; IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr); - _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; - for (int i = ifrom; i < ito; i++) { int ipos = imat[i]; // skip if (ipos < 0) ^ which_particles: @@ -883,7 +880,7 @@ void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, nthr = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, nlocal, global_density, imat) if (!_use_lrt) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, nlocal, global_density, imat, processing_electrode_particles) if (!_use_lrt) #endif { const int nix = nxhi_out - nxlo_out + 1; @@ -895,7 +892,6 @@ void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, const flt_t xi = delxinv; const flt_t yi = delyinv; const flt_t zi = delzinv; - const flt_t fshift = shift; const flt_t fshiftone = shiftone; const flt_t fdelvolinv = delvolinv; From 75d87383e2e442b10e7e330ab95926ab64f0ebd3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 09:10:45 -0400 Subject: [PATCH 050/343] one more OpenMP fix --- src/INTEL/pppm_electrode_intel.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index a16d53a70d..fbcf596cde 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -393,7 +393,7 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint nthr = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nlocal, nthr, imat, vec) if (!_use_lrt) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, imat, vec) if (!_use_lrt) #endif { const flt_t scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); From 06fc53ac69cb904c1dc6896a821741a747ea04c0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 10:08:58 -0400 Subject: [PATCH 051/343] make timer output configurable and off by default --- src/ELECTRODE/fix_electrode_conp.cpp | 17 ++++++++++++++--- src/ELECTRODE/fix_electrode_conp.h | 1 + 2 files changed, 15 insertions(+), 3 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 631158bfb0..14afc0b0c6 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -75,6 +75,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, top_group = 0; intelflag = false; tfflag = false; + timer_flag = false; update_time = 0; mult_time = 0; @@ -285,6 +286,12 @@ int FixElectrodeConp::modify_param(int narg, char **arg) tf_types.insert(std::pair(type, MY_4PI * len * len / voronoi)); return 4; + } else if (strcmp(arg[0], "timer") == 0) { + if (narg < 2) + error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify timer")); + timer_flag = utils::logical(FLERR, arg[1], false, lmp); + return 2; + } else if (strcmp(arg[0], "set") == 0) { if (strcmp(arg[1], "v") == 0 || strcmp(arg[1], "qsb") == 0) { if (narg != 4) @@ -518,7 +525,7 @@ void FixElectrodeConp::setup_post_neighbor() } compute_macro_matrices(); MPI_Barrier(world); - if (comm->me == 0) + if (timer_flag && (comm->me == 0)) utils::logmesg(lmp, fmt::format("SD-vector and macro matrices time: {}\n", MPI_Wtime() - start)); @@ -565,7 +572,7 @@ void FixElectrodeConp::invert() dgetri_(&n, &capacitance[0][0], &lda, &ipiv.front(), &work.front(), &lwork, &info_ri); if (info_rf != 0 || info_ri != 0) error->all(FLERR, "CONP matrix inversion failed!"); MPI_Barrier(world); - if (comm->me == 0) + if (timer_flag && (comm->me == 0)) utils::logmesg(lmp, fmt::format("Invert time: {}\n", MPI_Wtime() - invert_time)); } @@ -1030,13 +1037,17 @@ double FixElectrodeConp::gausscorr(int eflag, bool fflag) FixElectrodeConp::~FixElectrodeConp() { - if (comm->me == 0) { + if (timer_flag && (comm->me == 0)) { utils::logmesg(lmp, fmt::format("Multiplication time: {}\n", mult_time)); utils::logmesg(lmp, fmt::format("Update time: {}\n", update_time)); } if (!(read_mat || read_inv)) delete array_compute; delete ele_vector; memory->destroy(capacitance); + delete accel_interface; + if (f_inv) fclose(f_inv); + if (f_mat) fclose(f_mat); + if (f_vec) fclose(f_vec); } /* ---------------------------------------------------------------------- */ diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 50a5b22e26..2335004cbd 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -110,6 +110,7 @@ class FixElectrodeConp : public Fix { int get_top_group(); // used by ffield int top_group; // used by ffield bool tfflag; + bool timer_flag; std::map tf_types; }; From 44ccbd218480d00fca7f4c1a1e7f42a130617ef5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 10:10:19 -0400 Subject: [PATCH 052/343] use internal reader/parser classes for file reading and writing --- src/ELECTRODE/fix_electrode_conp.cpp | 73 +++++++++++----------------- src/ELECTRODE/fix_electrode_conp.h | 4 +- 2 files changed, 30 insertions(+), 47 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 14afc0b0c6..803fd118c6 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -36,12 +36,11 @@ #include "neighbor.h" #include "pair.h" #include "pointers.h" +#include "text_file_reader.h" #include "variable.h" #include -#include #include -#include using namespace LAMMPS_NS; using namespace FixConst; @@ -502,11 +501,11 @@ void FixElectrodeConp::setup_post_neighbor() // capacitance matrix memory->create(capacitance, ngroup, ngroup, "fix_electrode:capacitance"); if (read_inv) { - read_from_file(input_file_inv, capacitance); + read_from_file(input_file_inv, capacitance, "capacitance"); } else { // temporarily hold elastance in "capacitance" if (read_mat) - read_from_file(input_file_mat, capacitance); + read_from_file(input_file_mat, capacitance, "elastance"); else array_compute->compute_array(capacitance); if (f_mat && !(read_inv)) @@ -1064,62 +1063,46 @@ int FixElectrodeConp::setmask() /* ---------------------------------------------------------------------- */ -void FixElectrodeConp::write_to_file(FILE *file, std::vector tags, - std::vector> mat) +void FixElectrodeConp::write_to_file(FILE *file, const std::vector &tags, + const std::vector> &mat) { - for (tagint t : tags) fprintf(file, "%20d", t); - fprintf(file, "\n"); - for (std::vector vec : mat) { - for (double x : vec) fprintf(file, "%20.11e", x); - fprintf(file, "\n"); + for (const auto &t : tags) fmt::print(file, "{:20}", t); + fputs("\n", file); + for (const auto &vec : mat) { + for (const auto &x : vec) fmt::print(file, "{:20.11e}", x); + fputs("\n", file); } } /*----------------------------------------------------------------------- */ -void FixElectrodeConp::read_from_file(std::string input_file, double **array) +void FixElectrodeConp::read_from_file(std::string input_file, double **array, + const std::string &filetype) { if (comm->me == 0) { - bool got_tags = false; std::vector> matrix; std::vector tags; - std::ifstream input(input_file); - if (!input.is_open()) error->all(FLERR, fmt::format("Cannot open {} for reading", input_file)); - for (std::string line; getline(input, line);) { - if (line.compare(0, 1, "#") == 0) continue; - std::istringstream stream(line); - std::string word; - if (!got_tags) { - while (std::getline(stream, word, ' ')) { - if (word == "") continue; - tags.push_back(stoi(word)); - } - got_tags = true; - if ((bigint) tags.size() != ngroup) - error->all(FLERR, - fmt::format("Number of read tags {} not equal to group members {}", - tags.size(), ngroup)); - } else { - std::vector a_line; - while (std::getline(stream, word, ' ')) { - if (word == "") continue; - a_line.push_back(stof(word)); - } - if ((bigint) a_line.size() != ngroup) - error->all(FLERR, - fmt::format("Number of read entries {} not equal to group members {}", - a_line.size(), ngroup)); + try { + TextFileReader reader(input_file, filetype); + + // get line with tags + auto values = reader.next_values(ngroup); + while (values.has_next()) tags.push_back(values.next_tagint()); + + std::vector a_line; + for (int i = 0; i < ngroup; ++i) { + a_line.clear(); + values = reader.next_values(ngroup); + while (values.has_next()) a_line.push_back(values.next_double()); matrix.push_back(a_line); } + } catch (std::exception &e) { + error->one(FLERR, "Error reading {} file: {}", filetype, e.what()); } - if ((bigint) matrix.size() != ngroup) - error->all(FLERR, - fmt::format("Number of lines {} read not equal to group members {}", matrix.size(), - ngroup)); std::vector idx; - for (tagint t : taglist) { - for (size_t i = 0; i < tags.size(); i++) { + for (const auto &t : taglist) { + for (std::size_t i = 0; i < tags.size(); i++) { if (t == tags[i]) { idx.push_back(i); break; diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 2335004cbd..2c945c2df4 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -93,8 +93,8 @@ class FixElectrodeConp : public Fix { double potential_energy(int, const std::vector &); double self_energy(int); std::vector local_to_matrix(); - void write_to_file(FILE *, std::vector, std::vector>); - void read_from_file(std::string input_file, double **); + void write_to_file(FILE *, const std::vector &, const std::vector> &); + void read_from_file(std::string input_file, double **, const std::string &); void compute_sd_vectors(); void compute_sd_vectors_ffield(); std::vector setvars_types, setvars_groups, setvars_vars; From b20c98753f0de640abd36a55af82ec0f48226ea5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 10:10:33 -0400 Subject: [PATCH 053/343] style changes --- src/ELECTRODE/fix_electrode_conp.cpp | 5 ++--- src/ELECTRODE/fix_electrode_conp.h | 24 ++++++++++++------------ 2 files changed, 14 insertions(+), 15 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 803fd118c6..9ea00ea29f 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -253,8 +253,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, int FixElectrodeConp::modify_param(int narg, char **arg) { if (strcmp(arg[0], "tf") == 0) { - if (narg != 4) - error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify tf")); + if (narg < 4) error->all(FLERR, fmt::format("Incorrect number of arguments for fix_modify tf")); tfflag = true; // read atom type, Thomas-Fermi length, and voronoi volume (reciprocal // number density) @@ -1019,7 +1018,7 @@ double FixElectrodeConp::gausscorr(int eflag, bool fflag) } double ecoul = 0.; - if (eflag) { ecoul = -prefactor * erfc_etar; } + if (eflag) ecoul = -prefactor * erfc_etar; if (evflag) { force->pair->ev_tally(i, j, nlocal, newton_pair, 0., ecoul, fpair, delx, dely, delz); diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 2c945c2df4..f29f3fd5b5 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -1,4 +1,4 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov @@ -38,18 +38,18 @@ class FixElectrodeConp : public Fix { public: FixElectrodeConp(class LAMMPS *, int, char **); ~FixElectrodeConp(); - int setmask(); - void setup_post_neighbor(); - void setup_pre_reverse(int, int); - void pre_force(int); - void pre_reverse(int, int); - double compute_scalar(); - double compute_vector(int); - int modify_param(int, char **); + int setmask() override; + void setup_post_neighbor() override; + void setup_pre_reverse(int, int) override; + void pre_force(int) override; + void pre_reverse(int, int) override; + double compute_scalar() override; + double compute_vector(int) override; + int modify_param(int, char **) override; int modify_param(const std::string &); - void init(); - void init_list(int, NeighList *); - void post_constructor(); // used by ffield to set up fix efield + void init() override; + void init_list(int, NeighList *) override; + void post_constructor() override; // used by ffield to set up fix efield protected: virtual void update_psi(); From eb9af11d64d8307d426db167aa26be236b8f871e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 17:26:03 -0400 Subject: [PATCH 054/343] make buffer size for text file reader adjustable --- src/text_file_reader.cpp | 26 +++++++++++++++++++++----- src/text_file_reader.h | 12 ++++++++---- 2 files changed, 29 insertions(+), 9 deletions(-) diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 317b44e36e..6e6b14a519 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -42,8 +42,9 @@ using namespace LAMMPS_NS; * \param filetype Description of file type for error messages */ TextFileReader::TextFileReader(const std::string &filename, const std::string &filetype) : - filetype(filetype), closefp(true), ignore_comments(true) + filetype(filetype), closefp(true), line(nullptr), ignore_comments(true) { + set_bufsize(1024); fp = fopen(filename.c_str(), "r"); if (fp == nullptr) { @@ -70,8 +71,9 @@ This function is useful in combination with :cpp:func:`utils::open_potential`. * \param filetype Description of file type for error messages */ TextFileReader::TextFileReader(FILE *fp, std::string filetype) : - filetype(std::move(filetype)), closefp(false), fp(fp), ignore_comments(true) + filetype(std::move(filetype)), closefp(false), line(nullptr), fp(fp), ignore_comments(true) { + set_bufsize(1024); if (fp == nullptr) throw FileReaderException("Invalid file descriptor"); } @@ -80,6 +82,20 @@ TextFileReader::TextFileReader(FILE *fp, std::string filetype) : TextFileReader::~TextFileReader() { if (closefp) fclose(fp); + delete[] line; +} + +/** adjust line buffer size */ + +void TextFileReader::set_bufsize(int newsize) +{ + if (newsize < 100) { + throw FileReaderException( + fmt::format("line buffer size {} for {} file too small, must be > 100", newsize, filetype)); + } + delete[] line; + bufsize = newsize; + line = new char[bufsize]; } /** Reset file to the beginning */ @@ -93,7 +109,7 @@ void TextFileReader::rewind() void TextFileReader::skip_line() { - char *ptr = fgets(line, MAXLINE, fp); + char *ptr = fgets(line, bufsize, fp); if (ptr == nullptr) { // EOF throw EOFException(fmt::format("Missing line in {} file!", filetype)); @@ -120,7 +136,7 @@ char *TextFileReader::next_line(int nparams) int n = 0; int nwords = 0; - char *ptr = fgets(line, MAXLINE, fp); + char *ptr = fgets(line, bufsize, fp); if (ptr == nullptr) { // EOF @@ -134,7 +150,7 @@ char *TextFileReader::next_line(int nparams) if (nwords > 0) n = strlen(line); while (nwords == 0 || nwords < nparams) { - ptr = fgets(&line[n], MAXLINE - n, fp); + ptr = fgets(&line[n], bufsize - n, fp); if (ptr == nullptr) { // EOF diff --git a/src/text_file_reader.h b/src/text_file_reader.h index 30ec9351be..017a721e67 100644 --- a/src/text_file_reader.h +++ b/src/text_file_reader.h @@ -26,8 +26,8 @@ namespace LAMMPS_NS { class TextFileReader { std::string filetype; bool closefp; - static constexpr int MAXLINE = 1024; - char line[MAXLINE]; + int bufsize; + char *line; FILE *fp; public: @@ -35,9 +35,13 @@ class TextFileReader { TextFileReader(const std::string &filename, const std::string &filetype); TextFileReader(FILE *fp, std::string filetype); + TextFileReader() = delete; + TextFileReader(const TextFileReader &) = delete; + TextFileReader(const TextFileReader &&) = delete; + TextFileReader &operator=(const TextFileReader &) = delete; + virtual ~TextFileReader(); - ~TextFileReader(); - + void set_bufsize(int); void rewind(); void skip_line(); char *next_line(int nparams = 0); From 420dc969d32695dbbb677fe39b4fa351e346b5ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 17:26:41 -0400 Subject: [PATCH 055/343] need to set buffer size based on generated output format --- src/ELECTRODE/fix_electrode_conp.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 9ea00ea29f..eac4240d6a 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -1083,20 +1083,21 @@ void FixElectrodeConp::read_from_file(std::string input_file, double **array, std::vector tags; try { TextFileReader reader(input_file, filetype); + reader.set_bufsize(ngroup * 20 + 4); // get line with tags auto values = reader.next_values(ngroup); - while (values.has_next()) tags.push_back(values.next_tagint()); + for (int i = 0; i < ngroup; ++i) tags.push_back(values.next_tagint()); std::vector a_line; for (int i = 0; i < ngroup; ++i) { a_line.clear(); values = reader.next_values(ngroup); - while (values.has_next()) a_line.push_back(values.next_double()); + for (int j = 0; j < ngroup; ++j) a_line.push_back(values.next_double()); matrix.push_back(a_line); } } catch (std::exception &e) { - error->one(FLERR, "Error reading {} file: {}", filetype, e.what()); + error->one(FLERR, "Error parsing {} file: {}", filetype, e.what()); } std::vector idx; From c07b06c8d1ea25dfe9c845ffb85dddbbcbe53614 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 17:44:40 -0400 Subject: [PATCH 056/343] skip unsupported unit tests --- unittest/force-styles/tests/kspace-ewald_conp_charge.yaml | 1 + unittest/force-styles/tests/kspace-pppm_conp_charge.yaml | 1 + 2 files changed, 2 insertions(+) diff --git a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml index f0fb1d36c7..1a2a1db2f4 100644 --- a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml +++ b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml @@ -2,6 +2,7 @@ lammps_version: 24 Dec 2020 date_generated: Fri Nov 5 00:12:57 202 epsilon: 1e-12 +skip_tests: gpu kokkos_omp omp prerequisites: ! | atom full pair coul/long diff --git a/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml b/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml index 897046c6af..6d853d5105 100644 --- a/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml +++ b/unittest/force-styles/tests/kspace-pppm_conp_charge.yaml @@ -2,6 +2,7 @@ lammps_version: 24 Dec 2020 date_generated: Fri Nov 5 00:12:40 202 epsilon: 3e-12 +skip_tests: gpu kokkos_omp omp prerequisites: ! | atom full pair coul/long From 177f9cabc1c6b1fda570f526cddf783098d41fcd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 18:17:54 -0400 Subject: [PATCH 057/343] add ELECTRODE package to suitable presets --- cmake/presets/all_off.cmake | 1 + cmake/presets/all_on.cmake | 1 + cmake/presets/mingw-cross.cmake | 1 + cmake/presets/most.cmake | 1 + cmake/presets/nolib.cmake | 1 + cmake/presets/windows.cmake | 1 + src/Makefile | 3 ++- 7 files changed, 8 insertions(+), 1 deletion(-) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index df07aa2989..da0a589f19 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -24,6 +24,7 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE + ELECTRODE EFF EXTRA-COMPUTE EXTRA-DUMP diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 7762eef505..405c1c6588 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -26,6 +26,7 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE + ELECTRODE EFF EXTRA-COMPUTE EXTRA-DUMP diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index fe828a6d9a..5b284739ee 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -20,6 +20,7 @@ set(WIN_PACKAGES DPD-REACT DPD-SMOOTH DRUDE + ELECTRODE EFF EXTRA-COMPUTE EXTRA-DUMP diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 27ce57621c..3531a2154d 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -22,6 +22,7 @@ set(ALL_PACKAGES DPD-REACT DPD-SMOOTH DRUDE + ELECTRODE EFF EXTRA-COMPUTE EXTRA-DUMP diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index cb9c6f26b3..b6567ad617 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -6,6 +6,7 @@ set(PACKAGES_WITH_LIB ATC AWPMD COMPRESS + ELECTRODE GPU H5MD KIM diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index d4e69c5fca..66b59e56d2 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -17,6 +17,7 @@ set(WIN_PACKAGES DPD-REACT DPD-SMOOTH DRUDE + ELECTRODE EFF EXTRA-COMPUTE EXTRA-DUMP diff --git a/src/Makefile b/src/Makefile index 03e9ac8909..8f6074e3eb 100644 --- a/src/Makefile +++ b/src/Makefile @@ -161,6 +161,7 @@ PACKMOST = \ dpd-react \ dpd-smooth \ drude \ + electrode \ eff \ extra-compute \ extra-dump \ @@ -233,7 +234,7 @@ PACKLIB = \ PACKSYS = compress latboltz mpiio python -PACKINT = atc awpmd colvars gpu kokkos mesont poems +PACKINT = atc awpmd colvars electrode gpu kokkos mesont poems PACKEXT = \ adios \ From 4adeb2949109bca38aeeb742482ee0ec74860e88 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 19:00:59 -0400 Subject: [PATCH 058/343] clang-tidy fixes --- src/ELECTRODE/electrode_accel_interface.h | 1 - src/ELECTRODE/electrode_matrix.h | 1 - src/ELECTRODE/electrode_vector.h | 2 +- src/ELECTRODE/ewald_electrode.h | 14 ++++++------- src/ELECTRODE/fix_electrode_conp.h | 2 +- src/ELECTRODE/fix_electrode_conq.h | 3 +-- src/ELECTRODE/fix_electrode_thermo.h | 5 ++--- src/ELECTRODE/pppm_electrode.cpp | 2 +- src/ELECTRODE/pppm_electrode.h | 24 +++++++++++------------ src/KSPACE/ewald.h | 4 ++-- 10 files changed, 27 insertions(+), 31 deletions(-) diff --git a/src/ELECTRODE/electrode_accel_interface.h b/src/ELECTRODE/electrode_accel_interface.h index 0d848bbf20..0ff58cc9b7 100644 --- a/src/ELECTRODE/electrode_accel_interface.h +++ b/src/ELECTRODE/electrode_accel_interface.h @@ -25,7 +25,6 @@ namespace LAMMPS_NS { class ElectrodeAccelInterface : protected Pointers { public: ElectrodeAccelInterface(class LAMMPS *lmp) : Pointers(lmp) {} - virtual ~ElectrodeAccelInterface() {} virtual void intel_find_fix() {} virtual void intel_pack_buffers() {} }; diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index 83ef0c5937..b221b269b1 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -24,7 +24,6 @@ namespace LAMMPS_NS { class ElectrodeMatrix : protected Pointers { public: ElectrodeMatrix(class LAMMPS *, int, double); - ~ElectrodeMatrix() {} void setup(const std::map &, class Pair *, class NeighList *); void setup_tf(const std::map &); void compute_array(double **); diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h index a374bdd2d2..63defc447e 100644 --- a/src/ELECTRODE/electrode_vector.h +++ b/src/ELECTRODE/electrode_vector.h @@ -24,7 +24,7 @@ namespace LAMMPS_NS { class ElectrodeVector : protected Pointers { public: ElectrodeVector(class LAMMPS *, int, double); - ~ElectrodeVector(); + ~ElectrodeVector() override; void setup(const std::map &, class Pair *, class NeighList *); void compute_vector(); double *vector; diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index 178cd9466e..b7277f096f 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -32,11 +32,11 @@ namespace LAMMPS_NS { class EwaldElectrode : public Ewald, public ElectrodeKSpace { public: EwaldElectrode(class LAMMPS *); - virtual ~EwaldElectrode(); - void init(); - void setup(); - virtual void compute(int, int); - void compute_group_group(int, int, int); + ~EwaldElectrode() override; + void init() override; + void setup() override; + void compute(int, int) override; + void compute_group_group(int, int, int) override; // k-space part of coulomb matrix computation void compute_vector(bigint *, double *); @@ -47,8 +47,8 @@ class EwaldElectrode : public Ewald, public ElectrodeKSpace { protected: class BoundaryCorrection *boundcorr; double area; - void coeffs(); - virtual void eik_dot_r(); + void coeffs() override; + void eik_dot_r() override; private: int eikr_step; diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index f29f3fd5b5..833d842ace 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -37,7 +37,7 @@ namespace LAMMPS_NS { class FixElectrodeConp : public Fix { public: FixElectrodeConp(class LAMMPS *, int, char **); - ~FixElectrodeConp(); + ~FixElectrodeConp() override; int setmask() override; void setup_post_neighbor() override; void setup_pre_reverse(int, int) override; diff --git a/src/ELECTRODE/fix_electrode_conq.h b/src/ELECTRODE/fix_electrode_conq.h index 40019a9667..2497d12996 100644 --- a/src/ELECTRODE/fix_electrode_conq.h +++ b/src/ELECTRODE/fix_electrode_conq.h @@ -33,8 +33,7 @@ namespace LAMMPS_NS { class FixElectrodeConq : public FixElectrodeConp { public: FixElectrodeConq(class LAMMPS *, int, char **); - ~FixElectrodeConq() {} - void update_psi(); + void update_psi() override; private: std::vector group_q; diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h index e451e77d0f..ce73cff529 100644 --- a/src/ELECTRODE/fix_electrode_thermo.h +++ b/src/ELECTRODE/fix_electrode_thermo.h @@ -33,9 +33,8 @@ namespace LAMMPS_NS { class FixElectrodeThermo : public FixElectrodeConp { public: FixElectrodeThermo(class LAMMPS *, int, char **); - ~FixElectrodeThermo() {} - void update_psi(); - void pre_update(); + void update_psi() override; + void pre_update() override; protected: private: diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 0712456942..1ef8f90f4a 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -1040,7 +1040,7 @@ void PPPMElectrode::set_grid_global() if (differentiation_flag == 1 || stagger_flag) { h = h_x = h_y = h_z = 4.0 / g_ewald; int count = 0; - while (1) { + while (true) { // set grid dimensions nx_pppm = static_cast(xprd_wire / h_x); diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index d9f1b905bb..3683608b2e 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -53,18 +53,18 @@ namespace LAMMPS_NS { class PPPMElectrode : public PPPM, public ElectrodeKSpace { public: PPPMElectrode(class LAMMPS *); - virtual ~PPPMElectrode(); - virtual void init(); - virtual void setup(); - virtual void setup_grid(); - virtual void compute(int, int); + ~PPPMElectrode() override; + void init() override; + void setup() override; + void setup_grid() override; + void compute(int, int) override; void compute_vector(bigint *, double *); void compute_vector_corr(bigint *, double *); void compute_matrix(bigint *, double **); void compute_matrix_corr(bigint *, double **); - virtual void compute_group_group(int, int, int); + void compute_group_group(int, int, int) override; protected: FFT_SCALAR ***electrolyte_density_brick; @@ -74,14 +74,14 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { virtual void set_grid_global(); void set_grid_local(); - virtual void allocate(); - virtual void deallocate(); - virtual void allocate_peratom(); + void allocate() override; + void deallocate() override; + void allocate_peratom() override; double compute_df_kspace(); // double estimate_ik_error(double, double, bigint); - virtual double compute_qopt(); - virtual void compute_gf_ik(); - virtual void compute_gf_ad(); + double compute_qopt() override; + void compute_gf_ik() override; + void compute_gf_ad() override; /* ---------------------------------------------------------------------- denominator for Hockney-Eastwood Green's function diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index 9d4b555939..be89015173 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -59,9 +59,9 @@ class Ewald : public KSpace { double rms(int, double, bigint, double); virtual void eik_dot_r(); - void coeffs(); + virtual void coeffs(); virtual void allocate(); - void deallocate(); + virtual void deallocate(); void slabcorr(); // triclinic From a620f5bd7d9259e90416bbcf59e0e1e924a04f5b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 19:59:43 -0400 Subject: [PATCH 059/343] fix pointer type bug --- src/ELECTRODE/electrode_matrix.cpp | 2 +- src/ELECTRODE/electrode_vector.cpp | 2 +- src/ELECTRODE/fix_electrode_conp.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 5b5d57b7c8..fe770b41f7 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -210,7 +210,7 @@ void ElectrodeMatrix::tf_contribution(double **array) void ElectrodeMatrix::update_mpos() { int const nall = atom->nlocal + atom->nghost; - int *tag = atom->tag; + tagint *tag = atom->tag; int *mask = atom->mask; mpos = std::vector(nall, -1); diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index 8085ae3dd6..f431835ea1 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -179,7 +179,7 @@ void ElectrodeVector::update_mpos() MPI_Barrier(world); double alloc_start = MPI_Wtime(); int const nall = atom->nlocal + atom->nghost; - int *tag = atom->tag; + tagint *tag = atom->tag; int *mask = atom->mask; mpos = std::vector(nall, -1); diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index eac4240d6a..3bf5d6dabd 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -652,7 +652,7 @@ void FixElectrodeConp::create_taglist() std::vector FixElectrodeConp::local_to_matrix() { int const nall = atom->nlocal + atom->nghost; - int *tag = atom->tag; + tagint *tag = atom->tag; int *mask = atom->mask; std::vector mpos(nall, -1); for (int i = 0; i < nall; i++) { From 2d346638fbe7e906b4faa999ed75c11778c7994a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 9 Apr 2022 20:17:36 -0400 Subject: [PATCH 060/343] correctly declare and override virtual functions for desired polymorphism --- src/ELECTRODE/ewald_electrode.h | 8 ++++---- src/ELECTRODE/fix_electrode_thermo.h | 2 +- src/ELECTRODE/pppm_electrode.h | 15 +++++++-------- src/KSPACE/pppm.h | 4 ++-- 4 files changed, 14 insertions(+), 15 deletions(-) diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index b7277f096f..f9b01871cb 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -39,10 +39,10 @@ class EwaldElectrode : public Ewald, public ElectrodeKSpace { void compute_group_group(int, int, int) override; // k-space part of coulomb matrix computation - void compute_vector(bigint *, double *); - void compute_vector_corr(bigint *, double *); - void compute_matrix(bigint *, double **); - void compute_matrix_corr(bigint *, double **); + void compute_vector(bigint *, double *) override; + void compute_vector_corr(bigint *, double *) override; + void compute_matrix(bigint *, double **) override; + void compute_matrix_corr(bigint *, double **) override; protected: class BoundaryCorrection *boundcorr; diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h index ce73cff529..628e275b8f 100644 --- a/src/ELECTRODE/fix_electrode_thermo.h +++ b/src/ELECTRODE/fix_electrode_thermo.h @@ -38,7 +38,7 @@ class FixElectrodeThermo : public FixElectrodeConp { protected: private: - void compute_macro_matrices(); + void compute_macro_matrices() override; class RanMars *thermo_random; double delta_psi_0; double group_q_old[2]; diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index 3683608b2e..74ecd75cad 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -59,10 +59,10 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { void setup_grid() override; void compute(int, int) override; - void compute_vector(bigint *, double *); - void compute_vector_corr(bigint *, double *); - void compute_matrix(bigint *, double **); - void compute_matrix_corr(bigint *, double **); + void compute_vector(bigint *, double *) override; + void compute_vector_corr(bigint *, double *) override; + void compute_matrix(bigint *, double **) override; + void compute_matrix_corr(bigint *, double **) override; void compute_group_group(int, int, int) override; @@ -71,14 +71,13 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { FFT_SCALAR *electrolyte_density_fft; class BoundaryCorrection *boundcorr; - virtual void set_grid_global(); - void set_grid_local(); + void set_grid_global() override; + void set_grid_local() override; void allocate() override; void deallocate() override; void allocate_peratom() override; - double compute_df_kspace(); - // double estimate_ik_error(double, double, bigint); + double compute_df_kspace() override; double compute_qopt() override; void compute_gf_ik() override; void compute_gf_ad() override; diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 88fc58f286..fac47b7b8b 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -121,7 +121,7 @@ class PPPM : public KSpace { double alpha; // geometric factor virtual void set_grid_global(); - void set_grid_local(); + virtual void set_grid_local(); void adjust_gewald(); virtual double newton_raphson_f(); double derivf(); @@ -132,7 +132,7 @@ class PPPM : public KSpace { virtual void deallocate(); virtual void deallocate_peratom(); int factorable(int); - double compute_df_kspace(); + virtual double compute_df_kspace(); double estimate_ik_error(double, double, bigint); virtual double compute_qopt(); virtual void compute_gf_denom(); From a9f5a1af5147c90531b5cfa8529348c8db3e1c3f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 10 Apr 2022 11:13:33 -0400 Subject: [PATCH 061/343] initialize class member pointers in initializer to null --- src/ELECTRODE/fix_electrode_conp.cpp | 6 ++++-- src/ELECTRODE/fix_electrode_conp.h | 2 +- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 3bf5d6dabd..5c3b7010dc 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -62,9 +62,11 @@ enum { // 0 1 2 3 4 // fix fxupdate group1 electrode/conp pot1 eta couple group2 pot2 -FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), f_inv(nullptr), f_mat(nullptr), f_vec(nullptr), array_compute(nullptr), + ele_vector(nullptr), capacitance(nullptr), pair(nullptr), mat_neighlist(nullptr), + vec_neighlist(nullptr) { - f_inv = f_mat = f_vec = nullptr; read_inv = read_mat = false; symm = false; ffield = false; diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 833d842ace..e116bee4b3 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -74,7 +74,7 @@ class FixElectrodeConp : public Fix { ElectrodeAccelInterface *accel_interface; // used by /intel private: - FILE *f_inv, *f_vec, *f_mat; // files for capacitance, eleastance and vector + FILE *f_inv, *f_mat, *f_vec; // files for capacitance, eleastance and vector std::string input_file_inv, input_file_mat; class ElectrodeMatrix *array_compute; class ElectrodeVector *ele_vector; From 9d1d552fde9ef119882def75f5e88e7746aa13a4 Mon Sep 17 00:00:00 2001 From: srtee Date: Sun, 10 Apr 2022 22:46:21 +1000 Subject: [PATCH 062/343] bugfix init_list for etypes --- src/ELECTRODE/fix_electrode_conp.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 5c3b7010dc..25e6275cac 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -390,12 +390,12 @@ void FixElectrodeConp::init() /* ---------------------------------------------------------------------- */ -void FixElectrodeConp::init_list(int /* id */, NeighList *ptr) +void FixElectrodeConp::init_list(int id, NeighList *ptr) { if (etypes_neighlists) { - if (ptr->index == mat_request) + if (id == 1) mat_neighlist = ptr; - else if (ptr->index == vec_request) + else if (id == 2) vec_neighlist = ptr; } else mat_neighlist = vec_neighlist = ptr; @@ -1154,6 +1154,7 @@ void FixElectrodeConp::request_etypes_neighlists() if (!(read_inv || read_mat)) { auto matReq = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); matReq->set_skip(iskip_mat, ijskip_mat); + matReq->set_id(1); if (intelflag) matReq->enable_intel(); } else { delete[] iskip_mat; @@ -1162,5 +1163,6 @@ void FixElectrodeConp::request_etypes_neighlists() auto vecReq = neighbor->add_request(this); vecReq->set_skip(iskip_vec, ijskip_vec); + vecReq->set_id(2); if (intelflag) vecReq->enable_intel(); } From c086664c2a65e91b780c1ed9015c200035372cb4 Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Wed, 20 Apr 2022 14:19:38 +0000 Subject: [PATCH 063/343] Per-atom vector usage --- src/ELECTRODE/boundary_correction.h | 2 +- src/ELECTRODE/electrode_kspace.h | 4 +- src/ELECTRODE/electrode_matrix.cpp | 2 +- src/ELECTRODE/electrode_matrix.h | 5 +- src/ELECTRODE/electrode_vector.cpp | 87 +++------ src/ELECTRODE/electrode_vector.h | 21 +- src/ELECTRODE/ewald_electrode.cpp | 16 +- src/ELECTRODE/ewald_electrode.h | 4 +- src/ELECTRODE/fix_electrode_conp.cpp | 280 +++++++++++++++++++-------- src/ELECTRODE/fix_electrode_conp.h | 42 +++- src/ELECTRODE/pppm_electrode.cpp | 40 ++-- src/ELECTRODE/pppm_electrode.h | 11 +- src/ELECTRODE/slab_2d.cpp | 15 +- src/ELECTRODE/slab_2d.h | 6 +- src/ELECTRODE/slab_dipole.cpp | 8 +- src/ELECTRODE/slab_dipole.h | 2 +- src/ELECTRODE/wire_dipole.cpp | 8 +- src/ELECTRODE/wire_dipole.h | 2 +- src/INTEL/pppm_electrode_intel.cpp | 70 ++++--- src/INTEL/pppm_electrode_intel.h | 25 +-- 20 files changed, 392 insertions(+), 258 deletions(-) diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h index dc25db569b..ed026e8c6f 100644 --- a/src/ELECTRODE/boundary_correction.h +++ b/src/ELECTRODE/boundary_correction.h @@ -25,7 +25,7 @@ namespace LAMMPS_NS { class BoundaryCorrection : protected Pointers { public: BoundaryCorrection(LAMMPS *); - virtual void vector_corr(bigint *, double *){}; + virtual void vector_corr(double *, int, int, bool){}; virtual void matrix_corr(bigint *, double **){}; virtual void compute_corr(double, int, int, double &, double *){}; void setup(double, double, double); diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h index 7bd380a327..40f8712ec1 100644 --- a/src/ELECTRODE/electrode_kspace.h +++ b/src/ELECTRODE/electrode_kspace.h @@ -23,8 +23,8 @@ namespace LAMMPS_NS { class ElectrodeKSpace { public: - virtual void compute_vector(bigint *, double *) = 0; - virtual void compute_vector_corr(bigint *, double *) = 0; + virtual void compute_vector(double *, int, int, bool) = 0; + virtual void compute_vector_corr(double*, int, int, bool) = 0; virtual void compute_matrix(bigint *, double **) = 0; virtual void compute_matrix_corr(bigint *, double **) = 0; }; diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index fe770b41f7..581997cf19 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -52,7 +52,7 @@ ElectrodeMatrix::ElectrodeMatrix(LAMMPS *lmp, int electrode_group, double eta) : /* ---------------------------------------------------------------------- */ -void ElectrodeMatrix::setup(const std::map &tag_ids, class Pair *fix_pair, +void ElectrodeMatrix::setup(const std::unordered_map &tag_ids, class Pair *fix_pair, class NeighList *fix_neighlist) { pair = fix_pair; diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index b221b269b1..63008a8b05 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -18,13 +18,14 @@ #include "pointers.h" #include +#include namespace LAMMPS_NS { class ElectrodeMatrix : protected Pointers { public: ElectrodeMatrix(class LAMMPS *, int, double); - void setup(const std::map &, class Pair *, class NeighList *); + void setup(const std::unordered_map &, class Pair *, class NeighList *); void setup_tf(const std::map &); void compute_array(double **); int igroup; @@ -36,7 +37,7 @@ class ElectrodeMatrix : protected Pointers { double g_ewald, eta; bool tfflag; std::map tf_types; - std::map tag_to_iele; + std::unordered_map tag_to_iele; bool assigned; std::vector mpos; class Pair *pair; diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index f431835ea1..f7f02a4b3e 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -36,22 +36,22 @@ using namespace LAMMPS_NS; #define A4 -1.453152027 #define A5 1.061405429 -ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int electrode_group, double eta) : Pointers(lmp) +ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int sensor_group, int source_group, double eta, + bool invert_source) : + Pointers(lmp) { - igroup = electrode_group; // group of all electrode atoms + igroup = sensor_group; // group of all atoms at which we calculate potential + this->source_group = source_group; // group of all atoms influencing potential + this->invert_source = invert_source; groupbit = group->bitmask[igroup]; ngroup = group->count(igroup); - vector = new double[ngroup](); // init to zero + source_grpbit = group->bitmask[source_group]; this->eta = eta; - setup_time_total = 0; - reduce_time_total = 0; kspace_time_total = 0; pair_time_total = 0; boundary_time_total = 0; b_time_total = 0; - alloc_time_total = 0; - mpos_time_total = 0; } /* ---------------------------------------------------------------------- */ @@ -63,17 +63,12 @@ ElectrodeVector::~ElectrodeVector() utils::logmesg(lmp, fmt::format("B kspace time: {}\n", kspace_time_total)); utils::logmesg(lmp, fmt::format("B pair time: {}\n", pair_time_total)); utils::logmesg(lmp, fmt::format("B boundary time: {}\n", boundary_time_total)); - utils::logmesg(lmp, fmt::format("B setup time: {}\n", setup_time_total)); - utils::logmesg(lmp, fmt::format("B reduce time: {}\n", reduce_time_total)); - utils::logmesg(lmp, fmt::format("B alloc time: {}\n", alloc_time_total)); - utils::logmesg(lmp, fmt::format("B mpos time: {}\n", mpos_time_total)); } - delete[] vector; } /* ---------------------------------------------------------------------- */ -void ElectrodeVector::setup(const std::map &tag_ids, class Pair *fix_pair, +void ElectrodeVector::setup(class Pair *fix_pair, class NeighList *fix_neighlist) { pair = fix_pair; @@ -83,48 +78,35 @@ void ElectrodeVector::setup(const std::map &tag_ids, class Pair *fi electrode_kspace = dynamic_cast(force->kspace); if (electrode_kspace == nullptr) error->all(FLERR, "KSpace does not implement ElectrodeKSpace"); g_ewald = force->kspace->g_ewald; - - tag_to_iele = tag_ids; } /* ---------------------------------------------------------------------- */ -void ElectrodeVector::compute_vector() +void ElectrodeVector::compute_vector(double *vector) { MPI_Barrier(world); double start_time = MPI_Wtime(); - // setup - double setup_start_time = MPI_Wtime(); - update_mpos(); - for (int i = 0; i < ngroup; i++) vector[i] = 0.; - MPI_Barrier(world); - setup_time_total += MPI_Wtime() - setup_start_time; // pair double pair_start_time = MPI_Wtime(); - pair_contribution(); + pair_contribution(vector); MPI_Barrier(world); pair_time_total += MPI_Wtime() - pair_start_time; // kspace double kspace_start_time = MPI_Wtime(); - electrode_kspace->compute_vector(&mpos[0], vector); + electrode_kspace->compute_vector(vector, groupbit, source_grpbit, invert_source); MPI_Barrier(world); kspace_time_total += MPI_Wtime() - kspace_start_time; // boundary double boundary_start_time = MPI_Wtime(); - electrode_kspace->compute_vector_corr(&mpos[0], vector); + electrode_kspace->compute_vector_corr(vector, groupbit, source_grpbit, invert_source); MPI_Barrier(world); boundary_time_total += MPI_Wtime() - boundary_start_time; - // reduce - double reduce_start_time = MPI_Wtime(); - MPI_Allreduce(MPI_IN_PLACE, vector, ngroup, MPI_DOUBLE, MPI_SUM, world); - MPI_Barrier(world); - reduce_time_total += MPI_Wtime() - reduce_start_time; b_time_total += MPI_Wtime() - start_time; } /* ---------------------------------------------------------------------- */ -void ElectrodeVector::pair_contribution() +void ElectrodeVector::pair_contribution(double *vector) { double **x = atom->x; double *q = atom->q; @@ -140,7 +122,8 @@ void ElectrodeVector::pair_contribution() for (int ii = 0; ii < inum; ii++) { int const i = ilist[ii]; - bool const i_in_electrode = (mask[i] & groupbit); + bool const i_in_sensor = (mask[i] & groupbit); + bool const i_in_source = !!(mask[i] & source_grpbit) != invert_source; double const xtmp = x[i][0]; double const ytmp = x[i][1]; double const ztmp = x[i][2]; @@ -149,8 +132,11 @@ void ElectrodeVector::pair_contribution() int jnum = numneigh[i]; for (int jj = 0; jj < jnum; jj++) { int const j = jlist[jj] & NEIGHMASK; - bool const j_in_electrode = (mask[j] & groupbit); - if (i_in_electrode == j_in_electrode) continue; + bool const j_in_sensor = (mask[j] & groupbit); + bool const j_in_source = !!(mask[j] & source_grpbit) != invert_source; + bool const compute_ij = i_in_sensor && j_in_source; + bool const compute_ji = (newton_pair || j < nlocal) && (j_in_sensor && i_in_source); + if (!(compute_ij || compute_ji)) continue; double const delx = xtmp - x[j][0]; // neighlists take care of pbc double const dely = ytmp - x[j][1]; double const delz = ztmp - x[j][2]; @@ -162,11 +148,10 @@ void ElectrodeVector::pair_contribution() double aij = rinv; aij *= calc_erfc(g_ewald * r); aij -= calc_erfc(eta * r) * rinv; - if (!(newton_pair || j < nlocal)) aij *= 0.5; - if (i_in_electrode) { - vector[mpos[i]] += aij * q[j]; - } else if (j_in_electrode) { - vector[mpos[j]] += aij * q[i]; + if (i_in_sensor) { + vector[i] += aij * q[j]; + } else if (j_in_sensor) { + vector[j] += aij * q[i]; } } } @@ -174,30 +159,6 @@ void ElectrodeVector::pair_contribution() /* ---------------------------------------------------------------------- */ -void ElectrodeVector::update_mpos() -{ - MPI_Barrier(world); - double alloc_start = MPI_Wtime(); - int const nall = atom->nlocal + atom->nghost; - tagint *tag = atom->tag; - int *mask = atom->mask; - mpos = std::vector(nall, -1); - - MPI_Barrier(world); - alloc_time_total += MPI_Wtime() - alloc_start; - double mpos_start = MPI_Wtime(); - for (int i = 0; i < nall; i++) { - if (mask[i] & groupbit) - mpos[i] = tag_to_iele[tag[i]]; - else - mpos[i] = -1; - } - MPI_Barrier(world); - mpos_time_total += MPI_Wtime() - mpos_start; -} - -/* ---------------------------------------------------------------------- */ - double ElectrodeVector::calc_erfc(double x) { double expm2 = exp(-x * x); diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h index 63defc447e..8acded5c54 100644 --- a/src/ELECTRODE/electrode_vector.h +++ b/src/ELECTRODE/electrode_vector.h @@ -23,37 +23,30 @@ namespace LAMMPS_NS { class ElectrodeVector : protected Pointers { public: - ElectrodeVector(class LAMMPS *, int, double); + ElectrodeVector(class LAMMPS *, int, int, double, bool); ~ElectrodeVector() override; - void setup(const std::map &, class Pair *, class NeighList *); - void compute_vector(); - double *vector; - int igroup; + void setup(class Pair *, class NeighList *); + void compute_vector(double *); + int igroup, source_group; private: - int groupbit; + bool invert_source; + int groupbit, source_grpbit; bigint ngroup; double **cutsq; double g_ewald, eta; - std::map tag_to_iele; - std::vector mpos; class Pair *pair; class NeighList *list; class ElectrodeKSpace *electrode_kspace; - void update_mpos(); - void pair_contribution(); + void pair_contribution(double *); double calc_erfc(double); - double setup_time_total; - double reduce_time_total; double kspace_time_total; double pair_time_total; double boundary_time_total; double b_time_total; - double alloc_time_total; - double mpos_time_total; }; } // namespace LAMMPS_NS diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index 2ea9632af3..3b0981ab13 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -888,12 +888,14 @@ void EwaldElectrode::compute_group_group(int /*groupbit_A*/, int /*groupbit_B*/, compute b-vector of constant potential approach ------------------------------------------------------------------------- */ -void EwaldElectrode::compute_vector(bigint *imat, double *vector) +void EwaldElectrode::compute_vector(double *vec, int sensor_grpbit, int source_grpbit, + bool invert_source) { update_eikr(false); int const nlocal = atom->nlocal; double *q = atom->q; + int *mask = atom->mask; std::vector q_cos(kcount); std::vector q_sin(kcount); @@ -904,7 +906,8 @@ void EwaldElectrode::compute_vector(bigint *imat, double *vector) double q_cos_k = 0; double q_sin_k = 0; for (int i = 0; i < nlocal; i++) { - if (imat[i] >= 0) continue; // only electrode atoms + bool const i_in_source = !!(mask[i] & source_grpbit) != invert_source; + if (!i_in_source) continue; // only electrode atoms double const cos_kxky = cs[kx][0][i] * cs[ky][1][i] - sn[kx][0][i] * sn[ky][1][i]; double const sin_kxky = sn[kx][0][i] * cs[ky][1][i] + cs[kx][0][i] * sn[ky][1][i]; double const cos_kr = cos_kxky * cs[kz][2][i] - sin_kxky * sn[kz][2][i]; @@ -921,7 +924,7 @@ void EwaldElectrode::compute_vector(bigint *imat, double *vector) MPI_Allreduce(MPI_IN_PLACE, &q_sin.front(), kcount, MPI_DOUBLE, MPI_SUM, world); for (int i = 0; i < nlocal; i++) { - if (imat[i] < 0) continue; + if (!(mask[i] & sensor_grpbit)) continue; double bi = 0; for (int k = 0; k < kcount; k++) { int const kx = kxvecs[k]; @@ -933,7 +936,7 @@ void EwaldElectrode::compute_vector(bigint *imat, double *vector) double const sin_kr = sin_kxky * cs[kz][2][i] + cos_kxky * sn[kz][2][i]; bi += 2 * ug[k] * (cos_kr * q_cos[k] + sin_kr * q_sin[k]); } - vector[imat[i]] += bi; + vec[i] += bi; } } @@ -941,10 +944,11 @@ void EwaldElectrode::compute_vector(bigint *imat, double *vector) compute b-vector EW3DC correction of constant potential approach ------------------------------------------------------------------------- */ -void EwaldElectrode::compute_vector_corr(bigint *imat, double *vec) +void EwaldElectrode::compute_vector_corr(double *vec, int sensor_grpbit, int source_grpbit, + bool invert_source) { update_eikr(false); - boundcorr->vector_corr(imat, vec); + boundcorr->vector_corr(vec, sensor_grpbit, source_grpbit, invert_source); } /* ---------------------------------------------------------------------- diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index f9b01871cb..8c94f7be85 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -39,8 +39,8 @@ class EwaldElectrode : public Ewald, public ElectrodeKSpace { void compute_group_group(int, int, int) override; // k-space part of coulomb matrix computation - void compute_vector(bigint *, double *) override; - void compute_vector_corr(bigint *, double *) override; + void compute_vector(double *, int, int, bool) override; + void compute_vector_corr(double*, int, int, bool) override; void compute_matrix(bigint *, double **) override; void compute_matrix_corr(bigint *, double **) override; diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 25e6275cac..827e1b4134 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -43,7 +43,6 @@ #include using namespace LAMMPS_NS; -using namespace FixConst; using namespace MathConst; extern "C" { @@ -65,7 +64,8 @@ enum { FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), f_inv(nullptr), f_mat(nullptr), f_vec(nullptr), array_compute(nullptr), ele_vector(nullptr), capacitance(nullptr), pair(nullptr), mat_neighlist(nullptr), - vec_neighlist(nullptr) + vec_neighlist(nullptr), recvcounts(nullptr), displs(nullptr), iele_gathered(nullptr), + buf_gathered(nullptr), potential_i(nullptr), potential_iele(nullptr), charge_iele(nullptr) { read_inv = read_mat = false; symm = false; @@ -204,7 +204,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : igroup = group->find(union_group); if (igroup < 0) error->all(FLERR, "Failed to create union of groups"); // construct computes - ele_vector = new ElectrodeVector(lmp, igroup, eta); + ele_vector = new ElectrodeVector(lmp, igroup, igroup, eta, true); if (!(read_inv || read_mat)) { array_compute = new ElectrodeMatrix(lmp, igroup, eta); } // error checks @@ -242,6 +242,18 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : ngroup = group->count(igroup); accel_interface = new ElectrodeAccelInterface(lmp); + + memory->create(iele_gathered, ngroup, "FixElectrode:iele_gathered"); + memory->create(buf_gathered, ngroup, "FixElectrode:buf_gathered"); + memory->create(potential_iele, ngroup, "FixElectrode:potential_iele"); + memory->create(charge_iele, ngroup, "FixElectrode:charge_iele"); + + atom->add_callback(Atom::GROW); // atomvec track local electrode atoms + comm_reverse = 1; + + nlocalele = 0; + + nmax = 0; } /* ---------------------------------------------------------------------- */ @@ -436,6 +448,7 @@ void FixElectrodeConp::setup_post_neighbor() { int const nlocal = atom->nlocal; int *mask = atom->mask; + int *tag = atom->tag; // setvars asserts: assert(setvars_groups.size() == setvars_vars.size()); @@ -470,24 +483,22 @@ void FixElectrodeConp::setup_post_neighbor() // pair and list setups: evscale = force->qe2f / force->qqrd2e; - create_taglist(); - ele_vector->setup(tag_to_iele, pair, vec_neighlist); + ele_vector->setup(pair, vec_neighlist); if (!(read_mat || read_inv)) { if (etypes_neighlists) neighbor->build_one(mat_neighlist, 0); array_compute->setup(tag_to_iele, pair, mat_neighlist); if (tfflag) { array_compute->setup_tf(tf_types); } } // setup psi with target potentials - std::vector mpos = local_to_matrix(); - mpos_to_group = std::vector(ngroup, -1); + iele_to_group = std::vector(ngroup, -1); sd_vectors = std::vector>(num_of_groups, std::vector(ngroup)); sb_charges = std::vector(num_of_groups); for (int i = 0; i < nlocal; i++) { for (int g = 0; g < num_of_groups; g++) { - if (mask[i] & group_bits[g]) { mpos_to_group[mpos[i]] = g; } + if (mask[i] & group_bits[g]) { iele_to_group[tag_to_iele[tag[i]]] = g; } } } - MPI_Allreduce(MPI_IN_PLACE, &mpos_to_group.front(), ngroup, MPI_INT, MPI_MAX, world); + MPI_Allreduce(MPI_IN_PLACE, &iele_to_group.front(), ngroup, MPI_INT, MPI_MAX, world); auto const order_matrix = [](std::vector order, double **mat) { size_t n = order.size(); @@ -533,12 +544,14 @@ void FixElectrodeConp::setup_post_neighbor() update_charges(); // write to files, ordered by group - ele_vector->compute_vector(); + memset(potential_i, 0, atom->nmax * sizeof(double)); + ele_vector->compute_vector(potential_i); + if (force->newton_pair) comm->reverse_comm(this); + buffer_and_gather(potential_i, potential_iele); if (comm->me == 0) { if (f_vec) { - double *b = ele_vector->vector; std::vector> vec(ngroup, std::vector(1)); - for (int i = 0; i < ngroup; i++) { vec[group_idx[i]][0] = b[i]; } + for (int i = 0; i < ngroup; i++) { vec[group_idx[i]][0] = potential_iele[i]; } write_to_file(f_vec, taglist_bygroup, vec); } if (f_inv) { write_to_file(f_inv, taglist_bygroup, order_matrix(group_idx, capacitance)); } @@ -552,7 +565,7 @@ void FixElectrodeConp::setup_pre_reverse(int eflag, int /*vflag*/) // correct forces for initial timestep gausscorr(eflag, true); self_energy(eflag); - potential_energy(eflag, local_to_matrix()); + potential_energy(eflag); } /* ---------------------------------------------------------------------- */ @@ -597,31 +610,36 @@ void FixElectrodeConp::symmetrize() /* ---------------------------------------------------------------------- */ -void FixElectrodeConp::create_taglist() +void FixElectrodeConp::setup_pre_exchange() // create_taglist { int *mask = atom->mask; int const nlocal = atom->nlocal; int const nprocs = comm->nprocs; tagint *tag = atom->tag; + recvcounts = new int[nprocs]; + displs = new int[nprocs]; + // assign a tag to each matrix index sorted by group and by tag taglist_bygroup = std::vector(); + nlocalele = 0; for (int gbit : group_bits) { std::vector taglist_local; for (int i = 0; i < nlocal; i++) { - if (mask[i] & gbit) taglist_local.push_back(tag[i]); + if (mask[i] & gbit) { + taglist_local.push_back(tag[i]); + nlocalele++; + } } // gather from all cpus for this group int gnum_local = taglist_local.size(); - std::vector idispls(nprocs); - std::vector gnum_list(nprocs); - MPI_Allgather(&gnum_local, 1, MPI_INT, &gnum_list.front(), 1, MPI_INT, world); - idispls[0] = 0; - for (int i = 1; i < nprocs; i++) { idispls[i] = idispls[i - 1] + gnum_list[i - 1]; } - int const gnum = accumulate(gnum_list.begin(), gnum_list.end(), 0); + MPI_Allgather(&gnum_local, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + displs[0] = 0; + for (int i = 1; i < nprocs; i++) { displs[i] = displs[i - 1] + recvcounts[i - 1]; } + int const gnum = displs[nprocs - 1] + recvcounts[nprocs - 1]; std::vector taglist_all(gnum); MPI_Allgatherv(&taglist_local.front(), gnum_local, MPI_LMP_TAGINT, &taglist_all.front(), - &gnum_list.front(), &idispls.front(), MPI_LMP_TAGINT, world); + recvcounts, displs, MPI_LMP_TAGINT, world); std::sort(taglist_all.begin(), taglist_all.end()); for (tagint t : taglist_all) taglist_bygroup.push_back(t); } @@ -630,40 +648,29 @@ void FixElectrodeConp::create_taglist() taglist = taglist_bygroup; std::sort(taglist.begin(), taglist.end()); - // setup taglist - tag_to_iele = std::map(); + tag_to_iele = std::unordered_map(); + tag_to_iele.reserve(taglist.size()); for (size_t i = 0; i < taglist.size(); i++) { tag_to_iele.insert(std::pair(taglist[i], i)); } + nlocalele_outdated = 1; // force regather + // group_idx allows mapping a vector that is sorted by taglist to being // ordered by taglist_bygroup - group_idx = std::vector(); - for (tagint t : taglist) { - for (size_t i = 0; i < taglist_bygroup.size(); i++) { - if (t == taglist_bygroup[i]) { - group_idx.push_back(i); - break; - } - } + group_idx = std::vector(taglist_bygroup.size()); + for (std::size_t i{0}; i < taglist_bygroup.size(); i++) { + group_idx[i] = (tagint) tag_to_iele[taglist_bygroup[i]]; } -} -/* ---------------------------------------------------------------------- */ - -std::vector FixElectrodeConp::local_to_matrix() -{ - int const nall = atom->nlocal + atom->nghost; - tagint *tag = atom->tag; - int *mask = atom->mask; - std::vector mpos(nall, -1); - for (int i = 0; i < nall; i++) { - if (mask[i] & groupbit) - mpos[i] = tag_to_iele[tag[i]]; - else - mpos[i] = -1; - } - return mpos; + // if memory_usage > 0.5 GiB, warn with expected usage + double mem_needed = memory_usage(); + mem_needed /= (1024 * 1024 * 1024); // convert to GiB + if (mem_needed > 0.5) + error->warning(FLERR, + fmt::format("Please ensure there is sufficient memory for fix electrode " + "(anticipated usage is {:.1f} per proc)", + mem_needed)); } /* ---------------------------------------------------------------------- */ @@ -679,7 +686,7 @@ void FixElectrodeConp::pre_reverse(int eflag, int /*vflag*/) { gausscorr(eflag, true); self_energy(eflag); - potential_energy(eflag, local_to_matrix()); + potential_energy(eflag); } /* ---------------------------------------------------------------------- */ @@ -688,7 +695,7 @@ void FixElectrodeConp::compute_sd_vectors() { for (int g = 0; g < num_of_groups; g++) { for (int j = 0; j < ngroup; j++) { - if (mpos_to_group[j] == g) { + if (iele_to_group[j] == g) { for (int k = 0; k < ngroup; k++) { sd_vectors[g][k] += capacitance[k][j] * evscale; } } } @@ -699,18 +706,19 @@ void FixElectrodeConp::compute_sd_vectors() void FixElectrodeConp::compute_sd_vectors_ffield() { - std::vector mpos = local_to_matrix(); double **x = atom->x; int *mask = atom->mask; + int *tag = atom->tag; double zprd = domain->prd[2]; for (int i = 0; i < atom->nlocal; i++) { - if (mpos[i] != -1) { - double zprd_offset = (mask[i] & group_bits[top_group]) ? 0.0 : 1.0; - double evscale_elez = evscale * (x[i][2] / zprd + zprd_offset); + if (mask[i] & groupbit) { + int const i_iele = tag_to_iele[tag[i]]; + double const zprd_offset = (mask[i] & group_bits[top_group]) ? 0.0 : 1.0; + double const evscale_elez = evscale * (x[i][2] / zprd + zprd_offset); for (int g = 0; g < num_of_groups; g++) { double gmult = (g == top_group) ? -1.0 : 1.0; for (int k = 0; k < ngroup; k++) { - sd_vectors[g][k] += gmult * capacitance[k][mpos[i]] * evscale_elez; + sd_vectors[g][k] += gmult * capacitance[k][i_iele] * evscale_elez; } } } @@ -748,43 +756,51 @@ void FixElectrodeConp::update_charges() { MPI_Barrier(world); double start = MPI_Wtime(); + if (atom->nmax > nmax) { + memory->destroy(potential_i); + nmax = atom->nmax; + memory->create(potential_i, nmax, "FixElectrode:potential_i"); + } + std::fill(sb_charges.begin(), sb_charges.end(), 0.); + double *q = atom->q; int *mask = atom->mask; - std::vector mpos = local_to_matrix(); + int *tag = atom->tag; int const nlocal = atom->nlocal; int const nall = nlocal + atom->nghost; - ele_vector->compute_vector(); + memset(potential_i, 0, atom->nmax * sizeof(double)); + ele_vector->compute_vector(potential_i); + if (force->newton_pair) comm->reverse_comm(this); + buffer_and_gather(potential_i, potential_iele); MPI_Barrier(world); pre_update(); - double *b = ele_vector->vector; - double *group_charges = new double[ngroup](); - memset(group_charges, 0, ngroup * sizeof(double)); MPI_Barrier(world); double mult_start = MPI_Wtime(); - for (int i = 0; i < nlocal; i++) { - if (!(groupbit & mask[i])) continue; + for (int i_iele = 0; i_iele < nlocalele; i_iele++) { double q_tmp = 0; - int impos = mpos[i]; - for (int j = 0; j < ngroup; j++) { q_tmp -= capacitance[impos][j] * b[j]; } - group_charges[impos] = q_tmp; - sb_charges[mpos_to_group[impos]] += q_tmp; + int const iele = list_iele[i_iele]; + double *_noalias caprow = capacitance[iele]; + for (int j = 0; j < ngroup; j++) { q_tmp -= caprow[j] * potential_iele[j]; } + buf_iele[i_iele] = q_tmp; + sb_charges[iele_to_group[iele]] += q_tmp; } - MPI_Allreduce(MPI_IN_PLACE, group_charges, ngroup, MPI_DOUBLE, MPI_SUM, world); + gather_elevec(charge_iele); MPI_Allreduce(MPI_IN_PLACE, &sb_charges.front(), num_of_groups, MPI_DOUBLE, MPI_SUM, world); update_setvars(QSB); update_psi(); // use for equal-style and conq update_setvars(V); // push psi into 'fix_modify set' vars + for (int g = 0; g < num_of_groups; g++) + for (int j = 0; j < ngroup; j++) { charge_iele[j] += sd_vectors[g][j] * group_psi[g]; } + for (int i = 0; i < nall; i++) { if (!(groupbit & mask[i])) continue; - double q_tmp = 0; - for (int g = 0; g < num_of_groups; g++) { q_tmp += sd_vectors[g][mpos[i]] * group_psi[g]; } - atom->q[i] = group_charges[mpos[i]] + q_tmp; + int const iele = tag_to_iele[tag[i]]; + q[i] = charge_iele[iele]; } MPI_Barrier(world); - delete[] group_charges; mult_time += MPI_Wtime() - mult_start; update_time += MPI_Wtime() - start; accel_interface->intel_pack_buffers(); @@ -835,7 +851,7 @@ void FixElectrodeConp::compute_macro_matrices() macro_capacitance = std::vector>(num_of_groups, std::vector(num_of_groups)); for (int g = 0; g < num_of_groups; g++) { - for (int k = 0; k < ngroup; k++) { macro_capacitance[mpos_to_group[k]][g] += sd_vectors[g][k]; } + for (int k = 0; k < ngroup; k++) { macro_capacitance[iele_to_group[k]][g] += sd_vectors[g][k]; } } if (symm) { @@ -893,7 +909,7 @@ void FixElectrodeConp::compute_macro_matrices() double FixElectrodeConp::compute_scalar() { - return potential_energy(0, local_to_matrix()); + return potential_energy(0); } /* ---------------------------------------------------------------------- */ @@ -904,17 +920,19 @@ double FixElectrodeConp::compute_vector(int i) /* ---------------------------------------------------------------------- */ -double FixElectrodeConp::potential_energy(int eflag, const std::vector &mpos) +double FixElectrodeConp::potential_energy(int eflag) { // corrections to energy due to potential psi double const qqrd2e = force->qqrd2e; int const nlocal = atom->nlocal; int *mask = atom->mask; + int *tag = atom->tag; double *q = atom->q; double energy = 0; for (int i = 0; i < nlocal; i++) { if (groupbit & mask[i]) { - double e = -qqrd2e * q[i] * group_psi[mpos_to_group[mpos[i]]] * evscale; + int const i_iele = tag_to_iele[tag[i]]; + double e = -qqrd2e * q[i] * group_psi[iele_to_group[i_iele]] * evscale; energy += e; if (eflag) { force->pair->ev_tally(i, i, nlocal, force->newton_pair, 0., e, 0, 0, 0, @@ -1041,6 +1059,16 @@ FixElectrodeConp::~FixElectrodeConp() utils::logmesg(lmp, fmt::format("Multiplication time: {}\n", mult_time)); utils::logmesg(lmp, fmt::format("Update time: {}\n", update_time)); } + if (modify->find_fix(id) != -1) // avoid segfault if derived fixes' ctor throws err + atom->delete_callback(id, Atom::GROW); // atomvec track local electrode atoms + delete[] recvcounts; + delete[] displs; + memory->destroy(iele_gathered); + memory->destroy(buf_gathered); + memory->destroy(potential_i); + memory->destroy(potential_iele); + memory->destroy(charge_iele); + if (!(read_mat || read_inv)) delete array_compute; delete ele_vector; memory->destroy(capacitance); @@ -1055,9 +1083,10 @@ FixElectrodeConp::~FixElectrodeConp() int FixElectrodeConp::setmask() { int mask = 0; - mask |= POST_NEIGHBOR; - mask |= PRE_FORCE; - mask |= PRE_REVERSE; + mask |= FixConst::PRE_EXCHANGE; + mask |= FixConst::POST_NEIGHBOR; + mask |= FixConst::PRE_FORCE; + mask |= FixConst::PRE_REVERSE; //mask |= THERMO_ENERGY; return mask; } @@ -1166,3 +1195,98 @@ void FixElectrodeConp::request_etypes_neighlists() vecReq->set_id(2); if (intelflag) vecReq->enable_intel(); } + +int FixElectrodeConp::pack_exchange(int i, double * /* buf */) +{ + if (atom->mask[i] & groupbit) { + nlocalele_outdated = 1; + nlocalele--; // decrement nlocalele if we are packing away a particle + } + return 0; +} + +int FixElectrodeConp::unpack_exchange(int nlocal, double * /* buf */) +{ + if (atom->mask[nlocal] & groupbit) { // this should work + nlocalele_outdated = 1; + nlocalele++; // increment nlocalele if we are unpacking a particle + } + return 0; +} + +void FixElectrodeConp::gather_list_iele() +{ + MPI_Allreduce(MPI_IN_PLACE, &nlocalele_outdated, 1, MPI_INT, MPI_SUM, world); + if (nlocalele_outdated == 0) return; + + int *mask = atom->mask; + int *tag = atom->tag; + int const nlocal = atom->nlocal; + list_iele.clear(); + list_iele.reserve(nlocalele); + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) list_iele.push_back(tag_to_iele[tag[i]]); + } + + nlocalele = static_cast(list_iele.size()); // just for safety + + MPI_Allgather(&nlocalele, 1, MPI_INT, recvcounts, 1, MPI_INT, world); + displs[0] = 0; + int const nprocs = comm->nprocs; + for (int i = 1; i < nprocs; i++) { displs[i] = displs[i - 1] + recvcounts[i - 1]; } + + MPI_Allgatherv(&list_iele[0], nlocalele, MPI_INT, iele_gathered, recvcounts, displs, MPI_INT, + world); + nlocalele_outdated = 0; +} + +void FixElectrodeConp::gather_elevec(double *elevec) +{ + MPI_Allgatherv(&buf_iele[0], nlocalele, MPI_DOUBLE, buf_gathered, recvcounts, displs, MPI_DOUBLE, + world); + + for (int i = 0; i < ngroup; i++) { elevec[iele_gathered[i]] = buf_gathered[i]; } +} + +void FixElectrodeConp::buffer_and_gather(double *ivec, double *elevec) +{ + gather_list_iele(); + + buf_iele.reserve(nlocalele); // avoid unexpected reallocs + for (int i_iele = 0; i_iele < nlocalele; i_iele++) { + buf_iele[i_iele] = ivec[atom->map(taglist[list_iele[i_iele]])]; + } + + gather_elevec(elevec); +} + +double FixElectrodeConp::memory_usage() +{ + int const nprocs = comm->nprocs; + int const nmax = atom->nmax; + double bytes = 0.0; + bytes += nmax * (sizeof(double)); // potential_i + bytes += ngroup * + (sizeof(int) + 3 * sizeof(double)); // iele_gathered, buf_gathered, pot / charge_iele + bytes += ngroup * ngroup * sizeof(double); // capacitance + bytes += nprocs * (2 * sizeof(int)); // displs, recvcounts + bytes += list_iele.capacity() * sizeof(int); + bytes += buf_iele.capacity() * sizeof(double); + + return bytes; +} + +int FixElectrodeConp::pack_reverse_comm(int n, int first, double *buf) +{ + int m = 0; + int last = first + n; + for (int i = first; i < last; i++) { buf[m++] = potential_i[i]; } + + return m; +} + +void FixElectrodeConp::unpack_reverse_comm(int n, int *list, double *buf) +{ + for (int i = 0; i < n; i++) { potential_i[list[i]] += buf[i]; } +} + diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index e116bee4b3..8e7064072d 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -31,6 +31,7 @@ FixStyle(electrode/conp, FixElectrodeConp); #include #include +#include namespace LAMMPS_NS { @@ -39,6 +40,7 @@ class FixElectrodeConp : public Fix { FixElectrodeConp(class LAMMPS *, int, char **); ~FixElectrodeConp() override; int setmask() override; + void setup_pre_exchange() override; void setup_post_neighbor() override; void setup_pre_reverse(int, int) override; void pre_force(int) override; @@ -50,6 +52,14 @@ class FixElectrodeConp : public Fix { void init() override; void init_list(int, NeighList *) override; void post_constructor() override; // used by ffield to set up fix efield + double memory_usage() override; + + // atomvec-based tracking of electrode atoms + int pack_exchange(int, double *) override; + int unpack_exchange(int, double *) override; + + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; protected: virtual void update_psi(); @@ -59,7 +69,6 @@ class FixElectrodeConp : public Fix { std::vector group_bits; int num_of_groups; bigint ngroup; - std::vector mpos_to_group; std::vector> sd_vectors; std::vector sb_charges; std::vector group_psi_var_ids, group_psi_var_styles; @@ -80,8 +89,6 @@ class FixElectrodeConp : public Fix { class ElectrodeVector *ele_vector; std::vector groups; double **capacitance; - std::vector taglist, taglist_bygroup, group_idx; - std::map tag_to_iele; bool read_inv, read_mat; double eta; double update_time, mult_time; @@ -90,9 +97,8 @@ class FixElectrodeConp : public Fix { void symmetrize(); double gausscorr(int, bool); void update_charges(); - double potential_energy(int, const std::vector &); + double potential_energy(int); double self_energy(int); - std::vector local_to_matrix(); void write_to_file(FILE *, const std::vector &, const std::vector> &); void read_from_file(std::string input_file, double **, const std::string &); void compute_sd_vectors(); @@ -112,6 +118,32 @@ class FixElectrodeConp : public Fix { bool tfflag; bool timer_flag; std::map tf_types; + + // fix-specific electrode ID storage system: + + std::vector taglist; // global list: all tags in combined electrode group + std::vector taglist_bygroup; // taglist sorted by group + std::vector group_idx; // permutation taglist<->taglist_bygroup + std::unordered_map tag_to_iele; // inverse of taglist: + std::vector iele_to_group; + // tag_to_iele[taglist[iele]] = iele + int nlocalele; // current no. of local electrode atoms + + int nlocalele_outdated; // trigger rebuilding of following structures: + std::vector list_iele; // electrode IDs owned by me + int *recvcounts, *displs; // for MPI-building of iele_gathered + int *iele_gathered; // MPIgathered list_iele: all electrode IDs, nproc-ordered + std::vector buf_iele; // buffer for electrode properties ordered by list_iele + double *buf_gathered; // buffer for MPIgathered buf_iele (NOT YET iele-ordered) + double *potential_i; // potentials, i-indexed (0 for non-electrode atoms) + double *potential_iele; // potentials ordered by iele + double *charge_iele; // charges ordered by iele + + void gather_list_iele(); // build iele_gathered + void gather_elevec(double *); // gather buf_iele and rearrange into iele-order + void buffer_and_gather(double *, double *); // buffer into buf_iele then gather and rearrange + + int nmax; }; } // namespace LAMMPS_NS diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 1ef8f90f4a..ff71c1870f 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -53,7 +53,6 @@ using namespace MathSpecial; enum { REVERSE_RHO }; enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; -enum : bool { ELECTRODE = true, ELECTROLYTE = false }; #ifdef FFT_SINGLE #define ZEROF 0.0f @@ -73,6 +72,8 @@ PPPMElectrode::PPPMElectrode(LAMMPS *lmp) : electrolyte_density_brick = nullptr; electrolyte_density_fft = nullptr; compute_vector_called = false; + last_source_grpbit = 1 << 0; // initialize to "all" + last_invert_source = false; // not sure what to initialize here } /* ---------------------------------------------------------------------- free all memory @@ -440,7 +441,9 @@ void PPPMElectrode::compute(int eflag, int vflag) if (compute_vector_called) { // electrolyte_density_brick is filled, so we can // grab only electrode atoms - make_rho_in_brick(imat_cached, density_brick, ELECTRODE); + // TODO: this is dangerous now that compute_vector's interface has been + // changed since a compute could call an arbitrary source, needs tightening + make_rho_in_brick(last_source_grpbit, density_brick, !last_invert_source); gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, MPI_FFT_SCALAR); for (int nz = nzlo_out; nz <= nzhi_out; nz++) @@ -574,7 +577,8 @@ void PPPMElectrode::start_compute() /* ---------------------------------------------------------------------- ------------------------------------------------------------------------- */ -void PPPMElectrode::compute_vector(bigint *imat, double *vec) +void PPPMElectrode::compute_vector(double *vec, int sensor_grpbit, int source_grpbit, + bool invert_source) { start_compute(); @@ -582,7 +586,7 @@ void PPPMElectrode::compute_vector(bigint *imat, double *vec) // electrolyte density (without writing an additional function) FFT_SCALAR ***density_brick_real = density_brick; FFT_SCALAR *density_fft_real = density_fft; - make_rho_in_brick(imat, electrolyte_density_brick, ELECTROLYTE); + make_rho_in_brick(source_grpbit, electrolyte_density_brick, invert_source); density_brick = electrolyte_density_brick; density_fft = electrolyte_density_fft; gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, @@ -615,18 +619,18 @@ void PPPMElectrode::compute_vector(bigint *imat, double *vec) } gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, MPI_FFT_SCALAR); - project_psi(imat, vec); + project_psi(vec, sensor_grpbit); compute_vector_called = true; } -void PPPMElectrode::project_psi(bigint *imat, double *vec) +void PPPMElectrode::project_psi(double *vec, int sensor_grpbit) { // project u_brick with weight matrix double **x = atom->x; + int *mask = atom->mask; double const scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); for (int i = 0; i < atom->nlocal; i++) { - int ipos = imat[i]; - if (ipos < 0) continue; + if (!(mask[i] & sensor_grpbit)) continue; double v = 0.; // (nx,ny,nz) = global coords of grid pt to "lower left" of charge // (dx,dy,dz) = distance to "lower left" grid pt @@ -651,7 +655,7 @@ void PPPMElectrode::project_psi(bigint *imat, double *vec) } } } - vec[ipos] += v * scaleinv; + vec[i] += v * scaleinv; } } /* ---------------------------------------------------------------------- @@ -1610,15 +1614,16 @@ ghosts) in global grid ------------------------------------------------------------------------- */ -void PPPMElectrode::make_rho_in_brick(bigint *imat, FFT_SCALAR ***scratch_brick, - bool processing_electrode_particles) +void PPPMElectrode::make_rho_in_brick(int source_grpbit, FFT_SCALAR ***scratch_brick, + bool invert_source) { int l, m, n, nx, ny, nz, mx, my, mz; FFT_SCALAR dx, dy, dz, x0, y0, z0; - imat_cached = imat; - // clear 3d density array + last_source_grpbit = source_grpbit; + last_invert_source = invert_source; + // clear 3d density array memset(&(scratch_brick[nzlo_out][nylo_out][nxlo_out]), 0, ngrid * sizeof(FFT_SCALAR)); // loop over my charges, add their contribution to nearby grid points @@ -1628,10 +1633,12 @@ void PPPMElectrode::make_rho_in_brick(bigint *imat, FFT_SCALAR ***scratch_brick, double *q = atom->q; double **x = atom->x; + int *mask = atom->mask; int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if ((imat[i] >= 0) ^ processing_electrode_particles) continue; + bool const i_in_source = !!(mask[i] & source_grpbit) != invert_source; + if (!i_in_source) continue; nx = part2grid[i][0]; ny = part2grid[i][1]; nz = part2grid[i][2]; @@ -1676,7 +1683,8 @@ void PPPMElectrode::compute_matrix_corr(bigint *imat, double **matrix) ------------------------------------------------------------------------- */ -void PPPMElectrode::compute_vector_corr(bigint *imat, double *vec) +void PPPMElectrode::compute_vector_corr(double *vec, int sensor_grpbit, int source_grpbit, + bool invert_source) { - boundcorr->vector_corr(imat, vec); + boundcorr->vector_corr(vec, sensor_grpbit, source_grpbit, invert_source); } diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index 74ecd75cad..f9d31507bf 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -59,8 +59,8 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { void setup_grid() override; void compute(int, int) override; - void compute_vector(bigint *, double *) override; - void compute_vector_corr(bigint *, double *) override; + void compute_vector(double *, int, int, bool) override; + void compute_vector_corr(double*, int, int, bool) override; void compute_matrix(bigint *, double **) override; void compute_matrix_corr(bigint *, double **) override; @@ -109,15 +109,16 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { private: int compute_step; + int last_source_grpbit; + bool last_invert_source; void start_compute(); - void make_rho_in_brick(bigint *, FFT_SCALAR ***, bool); - void project_psi(bigint *, double *vec); + void make_rho_in_brick(int, FFT_SCALAR ***, bool); + void project_psi(double *, int); void one_step_multiplication(bigint *, const std::vector &, double **, double **, int const); void two_step_multiplication(bigint *, const std::vector &, double **, double **, int const); bool compute_vector_called; - bigint *imat_cached; }; } // namespace LAMMPS_NS diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp index 373b3456df..2c98a067f4 100644 --- a/src/ELECTRODE/slab_2d.cpp +++ b/src/ELECTRODE/slab_2d.cpp @@ -79,15 +79,16 @@ void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, dou } } -void Slab2d::vector_corr(bigint *imat, double *vec) +void Slab2d::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool invert_source) { int const nlocal = atom->nlocal; double **x = atom->x; double *q = atom->q; + int *mask = atom->mask; std::vector z_local; // z coordinates of electrolyte atoms std::vector q_local; // charges of electrolyte atoms for (int i = 0; i < nlocal; i++) { - if (imat[i] < 0) { + if (!!(mask[i] & source_grpbit) != invert_source) { z_local.push_back(x[i][2]); q_local.push_back(q[i]); } @@ -106,16 +107,18 @@ void Slab2d::vector_corr(bigint *imat, double *vec) &recvcounts.front(), &displs.front(), MPI_DOUBLE, world); double const prefac = 2 * MY_PIS / area; for (int i = 0; i < nlocal; i++) { - bigint ii = imat[i]; - if (ii < 0) continue; + if (!(mask[i] & sensor_grpbit)) continue; double b = 0; double zi = x[i][2]; for (size_t j = 0; j < z_all.size(); j++) { double zij = z_all[j] - zi; double gzij = g_ewald * zij; - b += q_all[j] * (exp(-(gzij * gzij)) / g_ewald + MY_PIS * zij * erf(gzij)); + double zfac = (gzij > 7) + ? MY_PIS * zij + : exp(-(gzij * gzij)) / g_ewald + MY_PIS * zij * erf(gzij); // avoid exp underflow + b += q_all[j] * zfac; } - vec[ii] -= prefac * b; + vec[i] -= prefac * b; } } diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h index 68718cbe37..1d8a72b74e 100644 --- a/src/ELECTRODE/slab_2d.h +++ b/src/ELECTRODE/slab_2d.h @@ -22,9 +22,9 @@ namespace LAMMPS_NS { class Slab2d : public BoundaryCorrection { public: Slab2d(LAMMPS *); - void vector_corr(bigint *, double *); - void matrix_corr(bigint *, double **); - void compute_corr(double, int, int, double &, double *); + void vector_corr(double *, int, int, bool) override; + void matrix_corr(bigint *, double **) override; + void compute_corr(double, int, int, double &, double *) override; void setup(double); }; } // namespace LAMMPS_NS diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp index 376f1e25d6..2e04a012fc 100644 --- a/src/ELECTRODE/slab_dipole.cpp +++ b/src/ELECTRODE/slab_dipole.cpp @@ -84,20 +84,20 @@ void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, dou for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i] * (dipole_all - qsum * x[i][2]); } -void SlabDipole::vector_corr(bigint *imat, double *vec) +void SlabDipole::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool invert_source) { int const nlocal = atom->nlocal; double **x = atom->x; double *q = atom->q; + int *mask = atom->mask; double dipole = 0.; for (int i = 0; i < nlocal; i++) { - if (imat[i] < 0) dipole += q[i] * x[i][2]; + if (!!(mask[i] & source_grpbit) != invert_source) dipole += q[i] * x[i][2]; } MPI_Allreduce(MPI_IN_PLACE, &dipole, 1, MPI_DOUBLE, MPI_SUM, world); dipole *= 4.0 * MY_PI / volume; for (int i = 0; i < nlocal; i++) { - int const pos = imat[i]; - if (pos >= 0) vec[pos] += x[i][2] * dipole; + if (mask[i] & sensor_grpbit) vec[i] += x[i][2] * dipole; } } diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h index 63c9f94828..572f1393e7 100644 --- a/src/ELECTRODE/slab_dipole.h +++ b/src/ELECTRODE/slab_dipole.h @@ -22,7 +22,7 @@ namespace LAMMPS_NS { class SlabDipole : public BoundaryCorrection { public: SlabDipole(LAMMPS *); - void vector_corr(bigint *, double *); + void vector_corr(double *, int, int, bool); void matrix_corr(bigint *, double **); void compute_corr(double, int, int, double &, double *); void setup(double); diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp index 94c5801abb..6ba6696df4 100644 --- a/src/ELECTRODE/wire_dipole.cpp +++ b/src/ELECTRODE/wire_dipole.cpp @@ -92,22 +92,22 @@ void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, } } -void WireDipole::vector_corr(bigint *imat, double *vec) +void WireDipole::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool invert_source) { int const nlocal = atom->nlocal; double **x = atom->x; double *q = atom->q; + int *mask = atom->mask; double dipole[2] = {0., 0.}; // dipole in x and y direction for (int i = 0; i < nlocal; i++) { - if (imat[i] < 0) { + if (!!(mask[i] & source_grpbit) != invert_source) { for (int dim : {0, 1}) dipole[dim] += q[i] * x[i][dim]; } } MPI_Allreduce(MPI_IN_PLACE, &dipole, 2, MPI_DOUBLE, MPI_SUM, world); for (double &d : dipole) d *= MY_2PI / volume; for (int i = 0; i < nlocal; i++) { - int const pos = imat[i]; - if (pos >= 0) vec[pos] += x[i][0] * dipole[0] + x[i][1] * dipole[1]; + if (mask[i] & sensor_grpbit) vec[i] += x[i][0] * dipole[0] + x[i][1] * dipole[1]; } } diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h index a30b97996b..2e83ea3fd1 100644 --- a/src/ELECTRODE/wire_dipole.h +++ b/src/ELECTRODE/wire_dipole.h @@ -22,7 +22,7 @@ namespace LAMMPS_NS { class WireDipole : public BoundaryCorrection { public: WireDipole(LAMMPS *); - void vector_corr(bigint *, double *); + void vector_corr(double *, int, int, bool); void matrix_corr(bigint *, double **); void compute_corr(double, int, int, double &, double *); void setup(double); diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index fbcf596cde..78417297e4 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -73,6 +73,8 @@ PPPMElectrodeIntel::PPPMElectrodeIntel(LAMMPS *lmp) : electrolyte_density_brick = nullptr; electrolyte_density_fft = nullptr; compute_vector_called = false; + last_source_grpbit = 1 << 0; // default to "all" + last_invert_source = false; } PPPMElectrodeIntel::~PPPMElectrodeIntel() @@ -195,16 +197,16 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) // grab only electrode atoms switch (fix->precision()) { case FixIntel::PREC_MODE_MIXED: - make_rho_in_brick(fix->get_mixed_buffers(), imat_cached, density_brick, - ELECTRODE); + make_rho_in_brick(fix->get_mixed_buffers(), last_source_grpbit, + density_brick, !last_invert_source); break; case FixIntel::PREC_MODE_DOUBLE: - make_rho_in_brick(fix->get_double_buffers(), imat_cached, density_brick, - ELECTRODE); + make_rho_in_brick(fix->get_double_buffers(), last_source_grpbit, + density_brick, !last_invert_source); break; default: - make_rho_in_brick(fix->get_single_buffers(), imat_cached, density_brick, - ELECTRODE); + make_rho_in_brick(fix->get_single_buffers(), last_source_grpbit, + density_brick, !last_invert_source); } gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, MPI_FFT_SCALAR); @@ -309,26 +311,30 @@ void PPPMElectrodeIntel::start_compute() /* ---------------------------------------------------------------------- ------------------------------------------------------------------------- */ -void PPPMElectrodeIntel::compute_vector(bigint *imat, double *vec) +void PPPMElectrodeIntel::compute_vector(double *vec, int sensor_grpbit, int source_grpbit, + bool invert_source) { start_compute(); + last_source_grpbit = source_grpbit; + last_invert_source = invert_source; + // temporarily store and switch pointers so we can use brick2fft() for // electrolyte density (without writing an additional function) FFT_SCALAR ***density_brick_real = density_brick; FFT_SCALAR *density_fft_real = density_fft; switch (fix->precision()) { case FixIntel::PREC_MODE_MIXED: - make_rho_in_brick(fix->get_mixed_buffers(), imat, electrolyte_density_brick, - ELECTROLYTE); + make_rho_in_brick(fix->get_mixed_buffers(), source_grpbit, + electrolyte_density_brick, invert_source); break; case FixIntel::PREC_MODE_DOUBLE: - make_rho_in_brick(fix->get_double_buffers(), imat, electrolyte_density_brick, - ELECTROLYTE); + make_rho_in_brick(fix->get_double_buffers(), source_grpbit, + electrolyte_density_brick, invert_source); break; default: - make_rho_in_brick(fix->get_single_buffers(), imat, electrolyte_density_brick, - ELECTROLYTE); + make_rho_in_brick(fix->get_single_buffers(), source_grpbit, + electrolyte_density_brick, invert_source); } density_brick = electrolyte_density_brick; density_fft = electrolyte_density_fft; @@ -367,20 +373,21 @@ void PPPMElectrodeIntel::compute_vector(bigint *imat, double *vec) switch (fix->precision()) { case FixIntel::PREC_MODE_MIXED: - project_psi(fix->get_mixed_buffers(), imat, vec); + project_psi(fix->get_mixed_buffers(), vec, sensor_grpbit); break; case FixIntel::PREC_MODE_DOUBLE: - project_psi(fix->get_double_buffers(), imat, vec); + project_psi(fix->get_double_buffers(), vec, sensor_grpbit); break; default: - project_psi(fix->get_single_buffers(), imat, vec); + project_psi(fix->get_single_buffers(), vec, sensor_grpbit); } compute_vector_called = true; } // project u_brick with weight matrix template -void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint *imat, double *vec) +void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, double *vec, + int sensor_grpbit) { ATOM_T *_noalias const x = buffers->get_x(0); @@ -393,9 +400,10 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint nthr = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, imat, vec) if (!_use_lrt) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, vec, sensor_grpbit) if (!_use_lrt) #endif { + int *mask = atom->mask; const flt_t scaleinv = 1.0 / (nx_pppm * ny_pppm * nz_pppm); const flt_t lo0 = boxlo[0]; @@ -410,11 +418,7 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr); for (int i = ifrom; i < ito; i++) { - int ipos = imat[i]; - // skip if (ipos < 0) ^ which_particles: - // skip if ipos < 0 && ELECTRODE (true) || ipos >= 0 && ELECTROLYTE - // (false) - if (ipos < 0) continue; + if (!(mask[i] & sensor_grpbit)) continue; double v = 0.; // (nx,ny,nz) = global coords of grid pt to "lower left" of charge @@ -487,7 +491,7 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, bigint } } } - vec[ipos] += v * scaleinv; + vec[i] += v * scaleinv; } } } @@ -862,11 +866,9 @@ void PPPMElectrodeIntel::two_step_multiplication(bigint *imat, vector gr } template -void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, bigint *imat, - FFT_SCALAR ***scratch_brick, - bool processing_electrode_particles) +void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, int source_grpbit, + FFT_SCALAR ***scratch_brick, bool invert_source) { - imat_cached = imat; FFT_SCALAR *_noalias global_density = &(scratch_brick[nzlo_out][nylo_out][nxlo_out]); @@ -880,9 +882,11 @@ void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, nthr = comm->nthreads; #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, nlocal, global_density, imat, processing_electrode_particles) if (!_use_lrt) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthr, nlocal, global_density, source_grpbit, \ + invert_source) if (!_use_lrt) #endif { + int *mask = atom->mask; const int nix = nxhi_out - nxlo_out + 1; const int niy = nyhi_out - nylo_out + 1; @@ -902,7 +906,8 @@ void PPPMElectrodeIntel::make_rho_in_brick(IntelBuffers *buffers, memset(my_density, 0, ngrid * sizeof(FFT_SCALAR)); for (int i = ifrom; i < ito; i++) { - if ((imat[i] >= 0) ^ processing_electrode_particles) continue; + bool const i_in_source = !!(mask[i] & source_grpbit) ^ invert_source; + if (!i_in_source) continue; int nx = part2grid[i][0]; int ny = part2grid[i][1]; @@ -1008,9 +1013,10 @@ void PPPMElectrodeIntel::compute_matrix_corr(bigint *imat, double **matrix) boundcorr->matrix_corr(imat, matrix); } -void PPPMElectrodeIntel::compute_vector_corr(bigint *imat, double *vec) +void PPPMElectrodeIntel::compute_vector_corr(double *vec, int sensor_grpbit, int source_grpbit, + bool invert_source) { - boundcorr->vector_corr(imat, vec); + boundcorr->vector_corr(vec, sensor_grpbit, source_grpbit, invert_source); } void PPPMElectrodeIntel::allocate() diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h index db0e5fc198..f3833c28e4 100644 --- a/src/INTEL/pppm_electrode_intel.h +++ b/src/INTEL/pppm_electrode_intel.h @@ -46,8 +46,8 @@ class PPPMElectrodeIntel : public PPPMIntel, public ElectrodeKSpace { void setup(); void compute(int, int); - void compute_vector(bigint *, double *); - void compute_vector_corr(bigint *, double *); + void compute_vector(double *, int, int, bool) override; + void compute_vector_corr(double*, int, int, bool) override; void compute_matrix(bigint *, double **); void compute_matrix_corr(bigint *, double **); @@ -64,33 +64,34 @@ class PPPMElectrodeIntel : public PPPMIntel, public ElectrodeKSpace { private: int compute_step; + int last_source_grpbit; + bool last_invert_source; void start_compute(); template - void make_rho_in_brick(IntelBuffers *buffers, bigint *, FFT_SCALAR ***, bool); + void make_rho_in_brick(IntelBuffers *buffers, int, FFT_SCALAR ***, bool); template - void make_rho_in_brick(IntelBuffers *buffers, bigint *imat, - FFT_SCALAR ***scratch_brick, bool which_particles) + void make_rho_in_brick(IntelBuffers *buffers, int source_grpbit, + FFT_SCALAR ***scratch_brick, bool invert_source) { if (_use_table == 1) - make_rho_in_brick(buffers, imat, scratch_brick, which_particles); + make_rho_in_brick(buffers, source_grpbit, scratch_brick, invert_source); else - make_rho_in_brick(buffers, imat, scratch_brick, which_particles); + make_rho_in_brick(buffers, source_grpbit, scratch_brick, invert_source); } template - void project_psi(IntelBuffers *buffers, bigint *, double *); + void project_psi(IntelBuffers *buffers, double *, int); template - void project_psi(IntelBuffers *buffers, bigint *imat, double *vec) + void project_psi(IntelBuffers *buffers, double *vec, int sensor_grpbit) { if (_use_table == 1) - project_psi(buffers, imat, vec); + project_psi(buffers, vec, sensor_grpbit); else - project_psi(buffers, imat, vec); + project_psi(buffers, vec, sensor_grpbit); } void one_step_multiplication(bigint *, std::vector, double **, double **, int const); void two_step_multiplication(bigint *, std::vector, double **, double **, int const); bool compute_vector_called; - bigint *imat_cached; }; } // namespace LAMMPS_NS From bc0236d869f5801a694d3793ef6046349316ead9 Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens Date: Wed, 20 Apr 2022 18:44:16 +0200 Subject: [PATCH 064/343] Bugfix tagint type for tags --- src/ELECTRODE/fix_electrode_conp.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 827e1b4134..660b62f800 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -448,7 +448,7 @@ void FixElectrodeConp::setup_post_neighbor() { int const nlocal = atom->nlocal; int *mask = atom->mask; - int *tag = atom->tag; + tagint *tag = atom->tag; // setvars asserts: assert(setvars_groups.size() == setvars_vars.size()); @@ -708,7 +708,7 @@ void FixElectrodeConp::compute_sd_vectors_ffield() { double **x = atom->x; int *mask = atom->mask; - int *tag = atom->tag; + tagint *tag = atom->tag; double zprd = domain->prd[2]; for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & groupbit) { @@ -765,7 +765,7 @@ void FixElectrodeConp::update_charges() std::fill(sb_charges.begin(), sb_charges.end(), 0.); double *q = atom->q; int *mask = atom->mask; - int *tag = atom->tag; + tagint *tag = atom->tag; int const nlocal = atom->nlocal; int const nall = nlocal + atom->nghost; memset(potential_i, 0, atom->nmax * sizeof(double)); @@ -926,7 +926,7 @@ double FixElectrodeConp::potential_energy(int eflag) double const qqrd2e = force->qqrd2e; int const nlocal = atom->nlocal; int *mask = atom->mask; - int *tag = atom->tag; + tagint *tag = atom->tag; double *q = atom->q; double energy = 0; for (int i = 0; i < nlocal; i++) { @@ -1220,7 +1220,7 @@ void FixElectrodeConp::gather_list_iele() if (nlocalele_outdated == 0) return; int *mask = atom->mask; - int *tag = atom->tag; + tagint *tag = atom->tag; int const nlocal = atom->nlocal; list_iele.clear(); list_iele.reserve(nlocalele); From b4b6ba91e02bcec48b372ad5f508ecb0a58befb4 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 20 Apr 2022 18:01:24 -0600 Subject: [PATCH 065/343] Slight adjustment to definition of Sinner and Dinner --- doc/src/compute_sna_atom.rst | 29 ++++++++++++++++------------- doc/src/pair_snap.rst | 10 +++++----- src/ML-SNAP/pair_snap.cpp | 1 - src/ML-SNAP/sna.cpp | 12 ++++++------ 4 files changed, 27 insertions(+), 25 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index e43e61cd00..992c87c816 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -59,9 +59,9 @@ Syntax *bikflag* value = *0* or *1* (only implemented for compute snap) *0* = per-atom bispectrum descriptors are summed over atoms *1* = per-atom bispectrum descriptors are not summed over atoms - *switchinnerflag* values = *rinnerlist* *drinnerlist* - *rinnerlist* = *ntypes* values of rinner (distance units) - *drinnerlist* = *ntypes* values of drinner (distance units) + *switchinnerflag* values = *sinnerlist* *dinnerlist* + *sinnerlist* = *ntypes* values of *Sinner* (distance units) + *dinnerlist* = *ntypes* values of *Dinner* (distance units) Examples """""""" @@ -316,21 +316,24 @@ The keyword *switchinnerflag* activates an additional radial switching function similar to :math:`f_c(r)` above, but acting to switch off smoothly contributions from neighbor atoms at short separation distances. This is useful when SNAP is used in combination with a simple -repulsive potential. The keyword is followed by the *ntypes* -values for :math:`r_{inner}` and the *ntypes* -values for :math:`\Delta r_{inner}`. For a neighbor atom at +repulsive potential. For a neighbor atom at distance :math:`r`, its contribution is scaled by a multiplicative factor :math:`f_{inner}(r)` defined as follows: .. math:: - = & 0, r \leq r_{inner} \\ - f_{inner}(r) = & \frac{1}{2}(1 - \cos(\pi \frac{r-r_{inner}}{\Delta r_{inner}})), r_{inner} < r \leq r_{inner} + \Delta r_{inner} \\ - = & 1, r > r_{inner} + \Delta r_{inner} + = & 0, r \leq S_{inner} - D_{inner} \\ + f_{inner}(r) = & \frac{1}{2}(1 - \cos(\frac{\pi}{2} (1 + \frac{r-S_{inner}}{D_{inner}})), S_{inner} - D_{inner} < r \leq S_{inner} + D_{inner} \\ + = & 1, r > S_{inner} + D_{inner} -The values of :math:`r_{inner}` and :math:`\Delta r_{inner}` are -the arithmetic means of the values for the central atom of type I -and the neighbor atom of type J. +where the switching region is centered at :math:`S_{inner}` and it extends a distance :math:`D_{inner}` +to the left and to the right of this. +The keyword is followed by the *ntypes* +values for :math:`S_{inner}` and the *ntypes* +values for :math:`D_{inner}`. +When the central atom and the neighbor atom have different types, +the values of :math:`S_{inner}` and :math:`D_{inner}` are +the arithmetic means of the values for both types. .. note:: @@ -450,7 +453,7 @@ Default The optional keyword defaults are *rmin0* = 0, *switchflag* = 1, *bzeroflag* = 1, *quadraticflag* = 0, -*bnormflag* = 0, *wselfallflag* = 0 +*bnormflag* = 0, *wselfallflag* = 0, *switchinnerflag* = off, ---------- diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 350561fe4d..f7cc7ff731 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -136,7 +136,7 @@ keyword/value pair. The required keywords are *rcutfac* and *twojmax*\ . Optional keywords are *rfac0*, *rmin0*, *switchflag*, *bzeroflag*, *quadraticflag*, *chemflag*, *bnormflag*, *wselfallflag*, *switchinnerflag*, -*rinner*, *drinner*, *chunksize*, and *parallelthresh*\ . +*Sinner*, *Dinner*, *chunksize*, and *parallelthresh*\ . The default values for these keywords are @@ -152,6 +152,9 @@ The default values for these keywords are * *chunksize* = 32768 * *parallelthresh* = 8192 +For detailed definitions of all of these keywords, +see the :doc:`compute sna/atom ` doc page. + If *quadraticflag* is set to 1, then the SNAP energy expression includes additional quadratic terms that have been shown to increase the overall accuracy of the potential without much increase in computational cost @@ -194,7 +197,7 @@ pair_coeff command, to avoid ambiguity in the number of coefficients. The keyword *switchinnerflag* activates an additional switching function that smoothly turns off contributions to the SNAP potential from neighbor atoms at short separations. If *switchinnerflag* is set to 1 then -the additional keywords *rinner* and *drinner* must also be provided. +the additional keywords *Sinner* and *Dinner* must also be provided. Each of these is followed by *nelements* values, where *nelements* is the number of unique elements appearing in appearing in the LAMMPS pair_coeff command. The element order should correspond to the order @@ -217,9 +220,6 @@ already large enough to saturate the GPU threads. Extra parallelism will be performed if the *chunksize* (or total number of atoms per GPU) is smaller than *parallelthresh*. -Detailed definitions for all the other keywords -are given on the :doc:`compute sna/atom ` doc page. - .. note:: The previously used *diagonalstyle* keyword was removed in 2019, diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 6a108ad3dd..3ba14c5872 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -703,7 +703,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (keywd == "rinner") { keyval = words[iword]; for (int ielem = 0; ielem < nelements; ielem++) { - printf("rinnerelem = %p ielem = %d nelements = %d iword = %d nwords = %d\n",rinnerelem, ielem, nelements, iword, nwords); rinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); iword++; } diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp index 9d32f4ab9c..717d0014f5 100644 --- a/src/ML-SNAP/sna.cpp +++ b/src/ML-SNAP/sna.cpp @@ -1582,10 +1582,10 @@ double SNA::compute_sfac_inner(double r, double rinner, double drinner) double sfac; if (switch_inner_flag == 0) sfac = 1.0; else if (r >= rinner + drinner) sfac = 1.0; - else if (r <= rinner) sfac = 0.0; + else if (r <= rinner - drinner) sfac = 0.0; else { - double rcutfac = MY_PI / drinner; - sfac = 0.5 * (1.0 - cos((r - rinner) * rcutfac)); + double rcutfac = MY_PI2 / drinner; + sfac = 0.5 * (1.0 - cos(MY_PI2 + (r - rinner) * rcutfac)); } return sfac; } @@ -1597,10 +1597,10 @@ double SNA::compute_dsfac_inner(double r, double rinner, double drinner) double dsfac; if (switch_inner_flag == 0) dsfac = 0.0; else if (r >= rinner + drinner) dsfac = 0.0; - else if (r <= rinner) dsfac = 0.0; + else if (r <= rinner - drinner) dsfac = 0.0; else { - double rcutfac = MY_PI / drinner; - dsfac = 0.5 * sin((r - rinner) * rcutfac) * rcutfac; + double rcutfac = MY_PI2 / drinner; + dsfac = 0.5 * rcutfac * sin(MY_PI2 + (r - rinner) * rcutfac); } return dsfac; } From e8cacc438001d57cd530aae4642cd305de0e6eb5 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 20 Apr 2022 18:17:23 -0600 Subject: [PATCH 066/343] Updated example syntax --- doc/src/compute_sna_atom.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 992c87c816..eecb3295ab 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -73,7 +73,7 @@ Examples compute vb all sna/atom 1.4 0.95 6 2.0 1.0 compute snap all snap 1.4 0.95 6 2.0 1.0 compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 chem 2 0 1 - compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1.1 1.3 0.5 0.6 + compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1.35 1.6 0.25 0.3 Description """"""""""" From ea66d4e73fc26552beaebaaaac2f9078497cf8c0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 21 Apr 2022 16:00:53 -0600 Subject: [PATCH 067/343] mostly doc page edits --- doc/src/region.rst | 40 ++++++++++++------- .../region_ellipsoid.cpp | 11 ++--- region_ellipsoid.h => src/region_ellipsoid.h | 0 3 files changed, 31 insertions(+), 20 deletions(-) rename region_ellipsoid.cpp => src/region_ellipsoid.cpp (98%) rename region_ellipsoid.h => src/region_ellipsoid.h (100%) diff --git a/doc/src/region.rst b/doc/src/region.rst index 073e824fe1..5de63844cb 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -11,7 +11,7 @@ Syntax region ID style args keyword arg ... * ID = user-assigned name for the region -* style = *delete* or *block* or *cone* or *cylinder* or *plane* or *prism* or *sphere* or *union* or *intersect* +* style = *delete* or *block* or *cone* or *cylinder* or *ellipsoid* or *plane* or *prism* or *sphere* or *union* or *intersect* .. parsed-literal:: @@ -64,7 +64,7 @@ Syntax *lattice* = the geometry is defined in lattice units *box* = the geometry is defined in simulation box units *move* args = v_x v_y v_z - v_x,v_y,v_z = equal-style variables for x,y,z displacement of region over time + v_x,v_y,v_z = equal-style variables for x,y,z displacement of region over time (distance units) *rotate* args = v_theta Px Py Pz Rx Ry Rz v_theta = equal-style variable for rotaton of region over time (in radians) Px,Py,Pz = origin for axis of rotation (distance units) @@ -162,9 +162,11 @@ Thus the third example above specifies a cylinder with its axis in the y-direction located at x = 2.0 and z = 3.0, with a radius of 5.0, and extending in the y-direction from -5.0 to the upper box boundary. -For style *ellipsoid*, an axis-alligned ellipsoid is defined. The ellipsoid has -its center at (x,y,z) and is defined by 3 axis-aligned vectors given by -A = (a,0,0); B = (0,b,0); C = (0,0,c). +For style *ellipsoid*, an axis-aligned ellipsoid is defined. The +ellipsoid has its center at (x,y,z) and is defined by 3 axis-aligned +vectors given by A = (a,0,0); B = (0,b,0); C = (0,0,c). Note that +although the ellipsoid is specified as axis-aligned it can be rotated +via the optional *rotate* keyword. For style *plane*, a plane is defined which contain the point (px,py,pz) and has a normal vector (nx,ny,nz). The normal vector does @@ -192,16 +194,21 @@ since if the maximum tilt factor is 5 (as in this example), then configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all geometrically equivalent. -The *radius* value for style *sphere* and *cylinder* as well as -the parameters a, b, c for style *ellipsoid* can be specified -as an equal-style :doc:`variable `. If the value is a -variable, it should be specified as v_name, where name is the variable -name. In this case, the variable will be evaluated each timestep, and -its value used to determine the radius of the region. For style *sphere* -and *ellipsoid* also the x-, y-, and z- coordinate of the center of the sphere/ellipsoid -and for style *cylinder* the two center positions c1 and c2 for the location of -the cylinder axes can be a variable with the same kind of effect and -requirements than for the radius. +For style *sphere*, a sphere is defined with its center at (x,y,z) +and with radius as its radius. + +The *radius* value for styles *sphere* and *cylinder*, and the +parameters a,b,c for style *ellipsoid*, can each be specified as an +equal-style :doc:`variable `. Likewise, for style *sphere* +and *ellipsoid* the x-, y-, and z- coordinates of the center of the +sphere/ellipsoid can be specified as an equal-style variable. And for +style *cylinder* the two center positions c1 and c2 for the location +of the cylinder axes can be specified as a equal-style variable. + +If the value is a variable, it should be specified as v_name, where +name is the variable name. In this case, the variable will be +evaluated each timestep, and its value used to determine the radius of +the region. Equal-style variables can specify formulas with various mathematical functions, and include :doc:`thermo_style ` command @@ -259,6 +266,9 @@ define the lattice spacings which are used as follows: to lo and hi. The spacings in the two radial dimensions are applied to c1 and c2. The cylinder radius is scaled by the lattice spacing in the dimension corresponding to c1. +* For style *ellipsoid*, the lattice spacing in dimensions x,y,z are + applied to the ellipsoid center x,y,z. The spacing in dimensions + x,y,z are applied to the ellipsoid radii a,b,c respectively. * For style *plane*, the lattice spacing in dimension x is applied to px and nx, similarly the spacings in dimensions y,z are applied to py/ny and pz/nz. diff --git a/region_ellipsoid.cpp b/src/region_ellipsoid.cpp similarity index 98% rename from region_ellipsoid.cpp rename to src/region_ellipsoid.cpp index f021ead348..6942d4bdfd 100644 --- a/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -460,6 +460,7 @@ void RegEllipsoid::variable_check() } } +// ------------------------------------------------------------------ // David Eberly, Geometric Tools, Redmond WA 98052 // Copyright (c) 1998-2021 // Based on https://www.geometrictools.com/Documentation/DistancePointEllipseEllipsoid.pdf @@ -467,10 +468,11 @@ void RegEllipsoid::variable_check() // https://www.boost.org/LICENSE_1_0.txt // https://www.geometrictools.com/License/Boost/LICENSE_1_0.txt // Version: 4.0.2021.08.01 +// ------------------------------------------------------------------ /* ---------------------------------------------------------------------- - * functions for the 2D case - * ------------------------------------------------------------------------- */ + functions for the 2D case +------------------------------------------------------------------------- */ double RegEllipsoid::GetRoot2D(double r0, double z0, double z1, double g) { @@ -543,8 +545,8 @@ double RegEllipsoid::DistancePointEllipse(double e0, double e1, double y0, doubl } /* ---------------------------------------------------------------------- - * functions for the 3D case - * ------------------------------------------------------------------------- */ + functions for the 3D case +------------------------------------------------------------------------- */ double RegEllipsoid::GetRoot3D(double r0, double r1, double z0, double z1, double z2, double g) { @@ -647,4 +649,3 @@ double RegEllipsoid::DistancePointEllipsoid(double e0, double e1, double e2, dou } return distance; } - diff --git a/region_ellipsoid.h b/src/region_ellipsoid.h similarity index 100% rename from region_ellipsoid.h rename to src/region_ellipsoid.h From 4de9ab85ce0aa348606e1293734b0bcf1d076618 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 21 Apr 2022 17:30:12 -0600 Subject: [PATCH 068/343] Completed inner cutoff, KOKKOS still in progress --- doc/src/compute_sna_atom.rst | 21 +++--- doc/src/pair_snap.rst | 4 +- src/KOKKOS/pair_snap_kokkos_impl.h | 2 +- src/KOKKOS/sna_kokkos.h | 20 ++++-- src/KOKKOS/sna_kokkos_impl.h | 52 ++++++++++---- src/ML-SNAP/compute_sna_atom.cpp | 43 +++++++++--- src/ML-SNAP/compute_sna_atom.h | 4 +- src/ML-SNAP/compute_snad_atom.cpp | 52 ++++++++++---- src/ML-SNAP/compute_snad_atom.h | 4 +- src/ML-SNAP/compute_snap.cpp | 45 ++++++++---- src/ML-SNAP/compute_snap.h | 4 +- src/ML-SNAP/compute_snav_atom.cpp | 51 ++++++++++---- src/ML-SNAP/compute_snav_atom.h | 4 +- src/ML-SNAP/pair_snap.cpp | 46 ++++++------- src/ML-SNAP/pair_snap.h | 4 +- src/ML-SNAP/sna.cpp | 107 ++++++++++++----------------- src/ML-SNAP/sna.h | 11 ++- 17 files changed, 286 insertions(+), 188 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index eecb3295ab..e34c9a8889 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -33,7 +33,7 @@ Syntax * R_1, R_2,... = list of cutoff radii, one for each type (distance units) * w_1, w_2,... = list of neighbor weights, one for each type * zero or more keyword/value pairs may be appended -* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* +* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner* .. parsed-literal:: @@ -59,8 +59,12 @@ Syntax *bikflag* value = *0* or *1* (only implemented for compute snap) *0* = per-atom bispectrum descriptors are summed over atoms *1* = per-atom bispectrum descriptors are not summed over atoms - *switchinnerflag* values = *sinnerlist* *dinnerlist* + *switchinnerflag* value = *0* or *1* + *0* = do not use inner switching function + *1* = use inner switching function + *sinner* values = *sinnerlist* *sinnerlist* = *ntypes* values of *Sinner* (distance units) + *dinner* values = *dinnerlist* *dinnerlist* = *ntypes* values of *Dinner* (distance units) Examples @@ -73,7 +77,7 @@ Examples compute vb all sna/atom 1.4 0.95 6 2.0 1.0 compute snap all snap 1.4 0.95 6 2.0 1.0 compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 chem 2 0 1 - compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1.35 1.6 0.25 0.3 + compute snap all snap 1.0 0.99363 6 3.81 3.83 1.0 0.93 switchinnerflag 1 sinner 1.35 1.6 dinner 0.25 0.3 Description """"""""""" @@ -312,7 +316,8 @@ the resulting bispectrum rows are :math:`B_{i,k}` instead of just :math:`B_k`. In this case, the entries in the final column for these rows are set to zero. -The keyword *switchinnerflag* activates an additional radial switching +The keyword *switchinnerflag* with value 1 +activates an additional radial switching function similar to :math:`f_c(r)` above, but acting to switch off smoothly contributions from neighbor atoms at short separation distances. This is useful when SNAP is used in combination with a simple @@ -328,9 +333,9 @@ factor :math:`f_{inner}(r)` defined as follows: where the switching region is centered at :math:`S_{inner}` and it extends a distance :math:`D_{inner}` to the left and to the right of this. -The keyword is followed by the *ntypes* -values for :math:`S_{inner}` and the *ntypes* -values for :math:`D_{inner}`. +With this option, additional keywords *sinner* and *dinner* must be used, +each followed by *ntypes* +values for :math:`S_{inner}` and :math:`D_{inner}`, respectively. When the central atom and the neighbor atom have different types, the values of :math:`S_{inner}` and :math:`D_{inner}` are the arithmetic means of the values for both types. @@ -453,7 +458,7 @@ Default The optional keyword defaults are *rmin0* = 0, *switchflag* = 1, *bzeroflag* = 1, *quadraticflag* = 0, -*bnormflag* = 0, *wselfallflag* = 0, *switchinnerflag* = off, +*bnormflag* = 0, *wselfallflag* = 0, *switchinnerflag* = 0, ---------- diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index f7cc7ff731..ebedb288c1 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -136,7 +136,7 @@ keyword/value pair. The required keywords are *rcutfac* and *twojmax*\ . Optional keywords are *rfac0*, *rmin0*, *switchflag*, *bzeroflag*, *quadraticflag*, *chemflag*, *bnormflag*, *wselfallflag*, *switchinnerflag*, -*Sinner*, *Dinner*, *chunksize*, and *parallelthresh*\ . +*sinner*, *dinner*, *chunksize*, and *parallelthresh*\ . The default values for these keywords are @@ -197,7 +197,7 @@ pair_coeff command, to avoid ambiguity in the number of coefficients. The keyword *switchinnerflag* activates an additional switching function that smoothly turns off contributions to the SNAP potential from neighbor atoms at short separations. If *switchinnerflag* is set to 1 then -the additional keywords *Sinner* and *Dinner* must also be provided. +the additional keywords *sinner* and *dinner* must also be provided. Each of these is followed by *nelements* values, where *nelements* is the number of unique elements appearing in appearing in the LAMMPS pair_coeff command. The element order should correspond to the order diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 6cf40b31a5..6bc034a163 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -602,7 +602,7 @@ void PairSNAPKokkos::coeff(int narg, char Kokkos::deep_copy(d_map,h_map); snaKK = SNAKokkos(rfac0,twojmax, - rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements); + rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements,switchinnerflag); snaKK.grow_rij(0,0); snaKK.init(); } diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index c33f5e486e..706f2d2f4c 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -103,7 +103,7 @@ inline SNAKokkos(const SNAKokkos& sna, const typename Kokkos::TeamPolicy::member_type& team); inline - SNAKokkos(real_type, int, real_type, int, int, int, int, int, int); +SNAKokkos(real_type, int, real_type, int, int, int, int, int, int, int); KOKKOS_INLINE_FUNCTION ~SNAKokkos(); @@ -192,13 +192,13 @@ inline void compute_deidrj_cpu(const typename Kokkos::TeamPolicy::member_type& team, int, int); // ForceSNAP KOKKOS_INLINE_FUNCTION - real_type compute_sfac(real_type, real_type); // add_uarraytot, compute_duarray + real_type compute_sfac(real_type, real_type, real_type, real_type); // add_uarraytot, compute_duarray KOKKOS_INLINE_FUNCTION - real_type compute_dsfac(real_type, real_type); // compute_duarray + real_type compute_dsfac(real_type, real_type, real_type, real_type); // compute_duarray KOKKOS_INLINE_FUNCTION - void compute_s_dsfac(const real_type, const real_type, real_type&, real_type&); // compute_cayley_klein + void compute_s_dsfac(const real_type, const real_type, const real_type, const real_type, real_type&, real_type&); // compute_cayley_klein #ifdef TIMING_INFO double* timers; @@ -214,6 +214,8 @@ inline t_sna_2i inside; t_sna_2d wj; t_sna_2d rcutij; + t_sna_2d sinnerij; + t_sna_2d dinnerij; t_sna_2i element; t_sna_3d dedr; int natom, nmax; @@ -297,7 +299,7 @@ inline void init_rootpqarray(); // init() KOKKOS_INLINE_FUNCTION - void add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int, int, const real_type&, const real_type&, const real_type&, int); // compute_ui + void add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int, int, const real_type&, const real_type&, const real_type&, const real_type&, const real_type&, int); // compute_ui KOKKOS_INLINE_FUNCTION void compute_uarray_cpu(const typename Kokkos::TeamPolicy::member_type& team, int, int, @@ -313,13 +315,19 @@ inline KOKKOS_INLINE_FUNCTION void compute_duarray_cpu(const typename Kokkos::TeamPolicy::member_type& team, int, int, const real_type&, const real_type&, const real_type&, // compute_duidrj_cpu - const real_type&, const real_type&, const real_type&, const real_type&, const real_type&); + const real_type&, const real_type&, const real_type&, const real_type&, const real_type&, + const real_type&, const real_type&); // Sets the style for the switching function // 0 = none // 1 = cosine int switch_flag; + // Sets the style for the inner switching function + // 0 = none + // 1 = cosine + int switch_inner_flag; + // Chem snap flags int chem_flag; int bnorm_flag; diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 550548df55..546c07ee11 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -25,12 +25,13 @@ namespace LAMMPS_NS { static const double MY_PI = 3.14159265358979323846; // pi +static const double MY_PI2 = 1.57079632679489661923; // pi/2 template inline SNAKokkos::SNAKokkos(real_type rfac0_in, int twojmax_in, real_type rmin0_in, int switch_flag_in, int bzero_flag_in, - int chem_flag_in, int bnorm_flag_in, int wselfall_flag_in, int nelements_in) + int chem_flag_in, int bnorm_flag_in, int wselfall_flag_in, int nelements_in, int switch_inner_flag_in) { LAMMPS_NS::ExecutionSpace execution_space = ExecutionSpaceFromDevice::space; host_flag = (execution_space == LAMMPS_NS::Host); @@ -40,6 +41,7 @@ SNAKokkos::SNAKokkos(real_type rfac0_in, rfac0 = rfac0_in; rmin0 = rmin0_in; switch_flag = switch_flag_in; + switch_inner_flag = switch_inner_flag_in; bzero_flag = bzero_flag_in; chem_flag = chem_flag_in; @@ -295,6 +297,8 @@ void SNAKokkos::grow_rij(int newnatom, int rij = t_sna_3d(Kokkos::NoInit("sna:rij"),natom,nmax,3); wj = t_sna_2d(Kokkos::NoInit("sna:wj"),natom,nmax); rcutij = t_sna_2d(Kokkos::NoInit("sna:rcutij"),natom,nmax); + sinnerij = t_sna_2d(Kokkos::NoInit("sna:sinnerij"),natom,nmax); + dinnerij = t_sna_2d(Kokkos::NoInit("sna:dinnerij"),natom,nmax); inside = t_sna_2i(Kokkos::NoInit("sna:inside"),natom,nmax); element = t_sna_2i(Kokkos::NoInit("sna:element"),natom,nmax); dedr = t_sna_3d(Kokkos::NoInit("sna:dedr"),natom,nmax,3); @@ -371,6 +375,8 @@ void SNAKokkos::compute_cayley_klein(const const real_type rsq = x * x + y * y + z * z; const real_type r = sqrt(rsq); const real_type rcut = rcutij(iatom, jnbor); + const real_type sinner = sinnerij(iatom, jnbor); + const real_type dinner = dinnerij(iatom, jnbor); const real_type rscale0 = rfac0 * static_cast(MY_PI) / (rcut - rmin0); const real_type theta0 = (r - rmin0) * rscale0; const real_type sn = sin(theta0); @@ -380,7 +386,7 @@ void SNAKokkos::compute_cayley_klein(const const real_type wj_local = wj(iatom, jnbor); real_type sfac, dsfac; - compute_s_dsfac(r, rcut, sfac, dsfac); + compute_s_dsfac(r, rcut, sinner, dinner, sfac, dsfac); sfac *= wj_local; dsfac *= wj_local; @@ -1238,7 +1244,7 @@ void SNAKokkos::compute_ui_cpu(const typen z0 = r / tan(theta0); compute_uarray_cpu(team, iatom, jnbor, x, y, z, z0, r); - add_uarraytot(team, iatom, jnbor, r, wj(iatom,jnbor), rcutij(iatom,jnbor), element(iatom, jnbor)); + add_uarraytot(team, iatom, jnbor, r, wj(iatom,jnbor), rcutij(iatom,jnbor), sinnerij(iatom,jnbor), dinnerij(iatom,jnbor), element(iatom, jnbor)); } /* ---------------------------------------------------------------------- @@ -1541,7 +1547,7 @@ void SNAKokkos::compute_duidrj_cpu(const t z0 = r * cs / sn; dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq; - compute_duarray_cpu(team, iatom, jnbor, x, y, z, z0, r, dz0dr, wj(iatom,jnbor), rcutij(iatom,jnbor)); + compute_duarray_cpu(team, iatom, jnbor, x, y, z, z0, r, dz0dr, wj(iatom,jnbor), rcutij(iatom,jnbor), sinnerij(iatom,jnbor), dinnerij(iatom,jnbor)); } @@ -1623,9 +1629,10 @@ void SNAKokkos::compute_deidrj_cpu(const t template KOKKOS_INLINE_FUNCTION void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, - const real_type& r, const real_type& wj, const real_type& rcut, int jelem) + const real_type& r, const real_type& wj, const real_type& rcut, + const real_type& sinner, const real_type& dinner, int jelem) { - const real_type sfac = compute_sfac(r, rcut) * wj; + const real_type sfac = compute_sfac(r, rcut, sinner, dinner) * wj; Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1), [&] (const int& j) { @@ -1746,7 +1753,8 @@ KOKKOS_INLINE_FUNCTION void SNAKokkos::compute_duarray_cpu(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, const real_type& x, const real_type& y, const real_type& z, const real_type& z0, const real_type& r, const real_type& dz0dr, - const real_type& wj, const real_type& rcut) + const real_type& wj, const real_type& rcut, + const real_type& sinner, const real_type& dinner) { real_type r0inv; real_type a_r, a_i, b_r, b_i; @@ -1872,8 +1880,8 @@ void SNAKokkos::compute_duarray_cpu(const }); } - real_type sfac = compute_sfac(r, rcut); - real_type dsfac = compute_dsfac(r, rcut); + real_type sfac = compute_sfac(r, rcut, sinner, dinner); + real_type dsfac = compute_dsfac(r, rcut, sinner, dinner); sfac *= wj; dsfac *= wj; @@ -2224,7 +2232,7 @@ int SNAKokkos::compute_ncoeff() template KOKKOS_INLINE_FUNCTION -real_type SNAKokkos::compute_sfac(real_type r, real_type rcut) +real_type SNAKokkos::compute_sfac(real_type r, real_type rcut, real_type sinner, real_type dinner) { constexpr real_type one = static_cast(1.0); constexpr real_type zero = static_cast(0.0); @@ -2235,18 +2243,30 @@ real_type SNAKokkos::compute_sfac(real_typ else if (r > rcut) return zero; else { real_type rcutfac = static_cast(MY_PI) / (rcut - rmin0); - return onehalf * (cos((r - rmin0) * rcutfac) + one); + if (switch_inner_flag == 0) + return onehalf * (cos((r - rmin0) * rcutfac) + one); + if (switch_inner_flag == 1) { + if (r >= sinner + dinner) + return onehalf * (cos((r - rmin0) * rcutfac) + one); + else if (r > sinner - dinner) { + real_type rcutfacinner = static_cast(MY_PI2) / dinner; + return onehalf * (cos((r - rmin0) * rcutfac) + one) * + onehalf * (one - cos(static_cast(MY_PI2) + (r - sinner) * rcutfacinner)); + } else return zero; + } + return zero; // dummy return } } - return zero; + return zero; // dummy return } /* ---------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -real_type SNAKokkos::compute_dsfac(real_type r, real_type rcut) +real_type SNAKokkos::compute_dsfac(real_type r, real_type rcut, real_type sinner, real_type dinner) { + constexpr real_type one = static_cast(1.0); constexpr real_type zero = static_cast(0.0); constexpr real_type onehalf = static_cast(0.5); if (switch_flag == 0) return zero; @@ -2258,12 +2278,12 @@ real_type SNAKokkos::compute_dsfac(real_ty return -onehalf * sin((r - rmin0) * rcutfac) * rcutfac; } } - return zero; + return zero; // dummy return } template KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_s_dsfac(const real_type r, const real_type rcut, real_type& sfac, real_type& dsfac) { +void SNAKokkos::compute_s_dsfac(const real_type r, const real_type rcut, const real_type sinner, const real_type dinner, real_type& sfac, real_type& dsfac) { constexpr real_type one = static_cast(1.0); constexpr real_type zero = static_cast(0.0); constexpr real_type onehalf = static_cast(0.5); @@ -2356,6 +2376,8 @@ double SNAKokkos::memory_usage() bytes += natom * nmax * sizeof(real_type); // inside bytes += natom * nmax * sizeof(real_type); // wj bytes += natom * nmax * sizeof(real_type); // rcutij + bytes += natom * nmax * sizeof(real_type); // sinnerij + bytes += natom * nmax * sizeof(real_type); // dinnerij return bytes; } diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index cec705770d..5f24ebeaa6 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -32,7 +32,7 @@ using namespace LAMMPS_NS; ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), sna(nullptr), - radelem(nullptr), wjelem(nullptr), rinnerelem(nullptr), drinnerelem(nullptr) + radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr) { double rmin0, rfac0; @@ -85,6 +85,11 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : } } + // set local input checks + + int sinnerflag = 0; + int dinnerflag = 0; + // process optional args int iarg = nargmin; @@ -134,21 +139,37 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) : wselfallflag = atoi(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"switchinnerflag") == 0) { - if (iarg+1+2*ntypes > narg) + if (iarg+2 > narg) error->all(FLERR,"Illegal compute sna/atom command"); - switchinnerflag = 1; + switchinnerflag = atoi(arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"sinner") == 0) { iarg++; - memory->create(rinnerelem,ntypes+1,"sna/atom:rinnerelem"); - memory->create(drinnerelem,ntypes+1,"sna/atom:drinnerelem"); + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute sna/atom command"); + memory->create(sinnerelem,ntypes+1,"sna/atom:sinnerelem"); for (int i = 0; i < ntypes; i++) - rinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerflag = 1; iarg += ntypes; + } else if (strcmp(arg[iarg],"dinner") == 0) { + iarg++; + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute sna/atom command"); + memory->create(dinnerelem,ntypes+1,"sna/atom:dinnerelem"); for (int i = 0; i < ntypes; i++) - drinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerflag = 1; iarg += ntypes; } else error->all(FLERR,"Illegal compute sna/atom command"); } + if (switchinnerflag && !(sinnerflag && dinnerflag)) + error->all(FLERR,"Illegal compute sna/atom command: switchinnerflag = 1, missing sinner/dinner keyword"); + + if (!switchinnerflag && (sinnerflag || dinnerflag)) + error->all(FLERR,"Illegal compute sna/atom command: switchinnerflag = 0, unexpected sinner/dinner keyword"); + snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, @@ -176,8 +197,8 @@ ComputeSNAAtom::~ComputeSNAAtom() if (chemflag) memory->destroy(map); if (switchinnerflag) { - memory->destroy(rinnerelem); - memory->destroy(drinnerelem); + memory->destroy(sinnerelem); + memory->destroy(dinnerelem); } } @@ -282,8 +303,8 @@ void ComputeSNAAtom::compute_peratom() snaptr->wj[ninside] = wjelem[jtype]; snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5*(rinnerelem[itype]+rinnerelem[jtype]); - snaptr->drinnerij[ninside] = 0.5*(drinnerelem[itype]+drinnerelem[jtype]); + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; diff --git a/src/ML-SNAP/compute_sna_atom.h b/src/ML-SNAP/compute_sna_atom.h index 5e62fe47d9..a7140c3949 100644 --- a/src/ML-SNAP/compute_sna_atom.h +++ b/src/ML-SNAP/compute_sna_atom.h @@ -45,8 +45,8 @@ class ComputeSNAAtom : public Compute { int *map; // map types to [0,nelements) int nelements, chemflag; int switchinnerflag; - double *rinnerelem; - double *drinnerelem; + double *sinnerelem; + double *dinnerelem; class SNA *snaptr; double cutmax; int quadraticflag; diff --git a/src/ML-SNAP/compute_snad_atom.cpp b/src/ML-SNAP/compute_snad_atom.cpp index 4874a53c9c..838d8a85c9 100644 --- a/src/ML-SNAP/compute_snad_atom.cpp +++ b/src/ML-SNAP/compute_snad_atom.cpp @@ -32,7 +32,7 @@ using namespace LAMMPS_NS; ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snad(nullptr), - radelem(nullptr), wjelem(nullptr), rinnerelem(nullptr), drinnerelem(nullptr) + radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr) { double rfac0, rmin0; int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag; @@ -57,8 +57,8 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) : // process required arguments - memory->create(radelem,ntypes+1,"sna/atom:radelem"); // offset by 1 to match up with types - memory->create(wjelem,ntypes+1,"sna/atom:wjelem"); + memory->create(radelem,ntypes+1,"snad/atom:radelem"); // offset by 1 to match up with types + memory->create(wjelem,ntypes+1,"snad/atom:wjelem"); rcutfac = atof(arg[3]); rfac0 = atof(arg[4]); twojmax = atoi(arg[5]); @@ -71,7 +71,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) : double cut; cutmax = 0.0; - memory->create(cutsq,ntypes+1,ntypes+1,"sna/atom:cutsq"); + memory->create(cutsq,ntypes+1,ntypes+1,"snad/atom:cutsq"); for (int i = 1; i <= ntypes; i++) { cut = 2.0*radelem[i]*rcutfac; if (cut > cutmax) cutmax = cut; @@ -82,6 +82,11 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) : } } + // set local input checks + + int sinnerflag = 0; + int dinnerflag = 0; + // process optional args int iarg = nargmin; @@ -131,21 +136,38 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) : wselfallflag = atoi(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"switchinnerflag") == 0) { - if (iarg+1+2*ntypes > narg) + if (iarg+2 > narg) error->all(FLERR,"Illegal compute snad/atom command"); - switchinnerflag = 1; + switchinnerflag = atoi(arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"sinner") == 0) { iarg++; - memory->create(rinnerelem,ntypes+1,"snad/atom:rinnerelem"); - memory->create(drinnerelem,ntypes+1,"snad/atom:drinnerelem"); + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute snad/atom command"); + memory->create(sinnerelem,ntypes+1,"snad/atom:sinnerelem"); for (int i = 0; i < ntypes; i++) - rinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerflag = 1; iarg += ntypes; + } else if (strcmp(arg[iarg],"dinner") == 0) { + iarg++; + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute snad/atom command"); + memory->create(dinnerelem,ntypes+1,"snad/atom:dinnerelem"); for (int i = 0; i < ntypes; i++) - drinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerflag = 1; iarg += ntypes; } else error->all(FLERR,"Illegal compute snad/atom command"); } + if (switchinnerflag && !(sinnerflag && dinnerflag)) + error->all(FLERR,"Illegal compute snad/atom command: switchinnerflag = 1, missing sinner/dinner keyword"); + + if (!switchinnerflag && (sinnerflag || dinnerflag)) + error->all(FLERR,"Illegal compute snad/atom command: switchinnerflag = 0, unexpected sinner/dinner keyword"); + + snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, @@ -177,8 +199,8 @@ ComputeSNADAtom::~ComputeSNADAtom() if (chemflag) memory->destroy(map); if (switchinnerflag) { - memory->destroy(rinnerelem); - memory->destroy(drinnerelem); + memory->destroy(sinnerelem); + memory->destroy(dinnerelem); } } @@ -190,7 +212,7 @@ void ComputeSNADAtom::init() error->all(FLERR,"Compute snad/atom requires a pair style be defined"); if (cutmax > force->pair->cutforce) - error->all(FLERR,"Compute sna/atom cutoff is longer than pairwise cutoff"); + error->all(FLERR,"Compute snad/atom cutoff is longer than pairwise cutoff"); // need an occasional full neighbor list @@ -299,8 +321,8 @@ void ComputeSNADAtom::compute_peratom() snaptr->wj[ninside] = wjelem[jtype]; snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5*(rinnerelem[itype]+rinnerelem[jtype]); - snaptr->drinnerij[ninside] = 0.5*(drinnerelem[itype]+drinnerelem[jtype]); + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; diff --git a/src/ML-SNAP/compute_snad_atom.h b/src/ML-SNAP/compute_snad_atom.h index c03458446f..2e2842a0c1 100644 --- a/src/ML-SNAP/compute_snad_atom.h +++ b/src/ML-SNAP/compute_snad_atom.h @@ -47,8 +47,8 @@ class ComputeSNADAtom : public Compute { int *map; // map types to [0,nelements) int nelements, chemflag; int switchinnerflag; - double *rinnerelem; - double *drinnerelem; + double *sinnerelem; + double *dinnerelem; class SNA *snaptr; double cutmax; int quadraticflag; diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp index 04dac2acba..83f56e338c 100644 --- a/src/ML-SNAP/compute_snap.cpp +++ b/src/ML-SNAP/compute_snap.cpp @@ -35,7 +35,7 @@ enum{SCALAR,VECTOR,ARRAY}; ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snap(nullptr), snapall(nullptr), snap_peratom(nullptr), radelem(nullptr), wjelem(nullptr), - rinnerelem(nullptr), drinnerelem(nullptr), snaptr(nullptr) + sinnerelem(nullptr), dinnerelem(nullptr), snaptr(nullptr) { array_flag = 1; @@ -89,6 +89,11 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : } } + // set local input checks + + int sinnerflag = 0; + int dinnerflag = 0; + // process optional args int iarg = nargmin; @@ -115,7 +120,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : quadraticflag = atoi(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"chem") == 0) { - if (iarg+2 > narg) + if (iarg+2+ntypes > narg) error->all(FLERR,"Illegal compute snap command"); chemflag = 1; memory->create(map,ntypes+1,"compute_snap:map"); @@ -143,21 +148,37 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : bikflag = atoi(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"switchinnerflag") == 0) { - if (iarg+1+2*ntypes > narg) + if (iarg+2 > narg) error->all(FLERR,"Illegal compute snap command"); - switchinnerflag = 1; + switchinnerflag = atoi(arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"sinner") == 0) { iarg++; - memory->create(rinnerelem,ntypes+1,"snap:rinnerelem"); - memory->create(drinnerelem,ntypes+1,"snap:drinnerelem"); + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute snap command"); + memory->create(sinnerelem,ntypes+1,"snap:sinnerelem"); for (int i = 0; i < ntypes; i++) - rinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerflag = 1; iarg += ntypes; + } else if (strcmp(arg[iarg],"dinner") == 0) { + iarg++; + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute snap command"); + memory->create(dinnerelem,ntypes+1,"snap:dinnerelem"); for (int i = 0; i < ntypes; i++) - drinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerflag = 1; iarg += ntypes; } else error->all(FLERR,"Illegal compute snap command"); } + if (switchinnerflag && !(sinnerflag && dinnerflag)) + error->all(FLERR,"Illegal compute snap command: switchinnerflag = 1, missing sinner/dinner keyword"); + + if (!switchinnerflag && (sinnerflag || dinnerflag)) + error->all(FLERR,"Illegal compute snap command: switchinnerflag = 0, unexpected sinner/dinner keyword"); + snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, @@ -198,8 +219,8 @@ ComputeSnap::~ComputeSnap() if (chemflag) memory->destroy(map); if (switchinnerflag) { - memory->destroy(rinnerelem); - memory->destroy(drinnerelem); + memory->destroy(sinnerelem); + memory->destroy(dinnerelem); } } @@ -353,8 +374,8 @@ void ComputeSnap::compute_array() snaptr->wj[ninside] = wjelem[jtype]; snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5*(rinnerelem[itype]+rinnerelem[jtype]); - snaptr->drinnerij[ninside] = 0.5*(drinnerelem[itype]+drinnerelem[jtype]); + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h index fa31de747d..bf631539ba 100644 --- a/src/ML-SNAP/compute_snap.h +++ b/src/ML-SNAP/compute_snap.h @@ -47,8 +47,8 @@ class ComputeSnap : public Compute { int *map; // map types to [0,nelements) int nelements, chemflag; int switchinnerflag; - double *rinnerelem; - double *drinnerelem; + double *sinnerelem; + double *dinnerelem; class SNA *snaptr; double cutmax; int quadraticflag; diff --git a/src/ML-SNAP/compute_snav_atom.cpp b/src/ML-SNAP/compute_snav_atom.cpp index d3999381f2..0baa4bc110 100644 --- a/src/ML-SNAP/compute_snav_atom.cpp +++ b/src/ML-SNAP/compute_snav_atom.cpp @@ -31,7 +31,7 @@ using namespace LAMMPS_NS; ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snav(nullptr), - radelem(nullptr), wjelem(nullptr), rinnerelem(nullptr), drinnerelem(nullptr) + radelem(nullptr), wjelem(nullptr), sinnerelem(nullptr), dinnerelem(nullptr) { double rfac0, rmin0; int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag; @@ -56,8 +56,8 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) : // process required arguments - memory->create(radelem,ntypes+1,"sna/atom:radelem"); // offset by 1 to match up with types - memory->create(wjelem,ntypes+1,"sna/atom:wjelem"); + memory->create(radelem,ntypes+1,"snav/atom:radelem"); // offset by 1 to match up with types + memory->create(wjelem,ntypes+1,"snav/atom:wjelem"); rcutfac = atof(arg[3]); rfac0 = atof(arg[4]); twojmax = atoi(arg[5]); @@ -67,7 +67,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) : wjelem[i+1] = atof(arg[6+ntypes+i]); // construct cutsq double cut; - memory->create(cutsq,ntypes+1,ntypes+1,"sna/atom:cutsq"); + memory->create(cutsq,ntypes+1,ntypes+1,"snav/atom:cutsq"); for (int i = 1; i <= ntypes; i++) { cut = 2.0*radelem[i]*rcutfac; cutsq[i][i] = cut*cut; @@ -77,6 +77,11 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) : } } + // set local input checks + + int sinnerflag = 0; + int dinnerflag = 0; + // process optional args int iarg = nargmin; @@ -104,7 +109,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"chem") == 0) { if (iarg+2+ntypes > narg) - error->all(FLERR,"Illegal compute sna/atom command"); + error->all(FLERR,"Illegal compute snav/atom command"); chemflag = 1; memory->create(map,ntypes+1,"compute_sna_atom:map"); nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp); @@ -126,21 +131,37 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) : wselfallflag = atoi(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"switchinnerflag") == 0) { - if (iarg+1+2*ntypes > narg) + if (iarg+2 > narg) error->all(FLERR,"Illegal compute snav/atom command"); - switchinnerflag = 1; + switchinnerflag = atoi(arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"sinner") == 0) { iarg++; - memory->create(rinnerelem,ntypes+1,"snav/atom:rinnerelem"); - memory->create(drinnerelem,ntypes+1,"snav/atom:drinnerelem"); + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute snav/atom command"); + memory->create(sinnerelem,ntypes+1,"snav/atom:sinnerelem"); for (int i = 0; i < ntypes; i++) - rinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + sinnerflag = 1; iarg += ntypes; + } else if (strcmp(arg[iarg],"dinner") == 0) { + iarg++; + if (iarg+ntypes > narg) + error->all(FLERR,"Illegal compute snav/atom command"); + memory->create(dinnerelem,ntypes+1,"snav/atom:dinnerelem"); for (int i = 0; i < ntypes; i++) - drinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerelem[i+1] = utils::numeric(FLERR,arg[iarg+i],false,lmp); + dinnerflag = 1; iarg += ntypes; } else error->all(FLERR,"Illegal compute snav/atom command"); } + if (switchinnerflag && !(sinnerflag && dinnerflag)) + error->all(FLERR,"Illegal compute snav/atom command: switchinnerflag = 1, missing sinner/dinner keyword"); + + if (!switchinnerflag && (sinnerflag || dinnerflag)) + error->all(FLERR,"Illegal compute snav/atom command: switchinnerflag = 0, unexpected sinner/dinner keyword"); + snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag, wselfallflag, @@ -171,8 +192,8 @@ ComputeSNAVAtom::~ComputeSNAVAtom() if (chemflag) memory->destroy(map); if (switchinnerflag) { - memory->destroy(rinnerelem); - memory->destroy(drinnerelem); + memory->destroy(sinnerelem); + memory->destroy(dinnerelem); } } @@ -291,8 +312,8 @@ void ComputeSNAVAtom::compute_peratom() snaptr->wj[ninside] = wjelem[jtype]; snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5*(rinnerelem[itype]+rinnerelem[jtype]); - snaptr->drinnerij[ninside] = 0.5*(drinnerelem[itype]+drinnerelem[jtype]); + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[itype]+sinnerelem[jtype]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[itype]+dinnerelem[jtype]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; diff --git a/src/ML-SNAP/compute_snav_atom.h b/src/ML-SNAP/compute_snav_atom.h index be442f3a49..335f994323 100644 --- a/src/ML-SNAP/compute_snav_atom.h +++ b/src/ML-SNAP/compute_snav_atom.h @@ -47,8 +47,8 @@ class ComputeSNAVAtom : public Compute { int *map; // map types to [0,nelements) int nelements, chemflag; int switchinnerflag; - double *rinnerelem; - double *drinnerelem; + double *sinnerelem; + double *dinnerelem; class SNA *snaptr; int quadraticflag; }; diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 3ba14c5872..9c076710da 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -45,8 +45,8 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp) radelem = nullptr; wjelem = nullptr; coeffelem = nullptr; - rinnerelem = nullptr; - drinnerelem = nullptr; + sinnerelem = nullptr; + dinnerelem = nullptr; beta_max = 0; beta = nullptr; @@ -65,8 +65,8 @@ PairSNAP::~PairSNAP() memory->destroy(coeffelem); if (switchinnerflag) { - memory->destroy(rinnerelem); - memory->destroy(drinnerelem); + memory->destroy(sinnerelem); + memory->destroy(dinnerelem); } memory->destroy(beta); @@ -158,8 +158,8 @@ void PairSNAP::compute(int eflag, int vflag) snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5*(rinnerelem[ielem]+rinnerelem[jelem]); - snaptr->drinnerij[ninside] = 0.5*(drinnerelem[ielem]+drinnerelem[jelem]); + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[ielem]+sinnerelem[jelem]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[ielem]+dinnerelem[jelem]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; @@ -331,8 +331,8 @@ void PairSNAP::compute_bispectrum() snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5*(rinnerelem[ielem]+rinnerelem[jelem]); - snaptr->drinnerij[ninside] = 0.5*(drinnerelem[ielem]+drinnerelem[jelem]); + snaptr->sinnerij[ninside] = 0.5*(sinnerelem[ielem]+sinnerelem[jelem]); + snaptr->dinnerij[ninside] = 0.5*(dinnerelem[ielem]+dinnerelem[jelem]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; @@ -516,13 +516,13 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) memory->destroy(radelem); memory->destroy(wjelem); memory->destroy(coeffelem); - memory->destroy(rinnerelem); - memory->destroy(drinnerelem); + memory->destroy(sinnerelem); + memory->destroy(dinnerelem); memory->create(radelem,nelements,"pair:radelem"); memory->create(wjelem,nelements,"pair:wjelem"); memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem"); - memory->create(rinnerelem,nelements,"pair:rinnerelem"); - memory->create(drinnerelem,nelements,"pair:drinnerelem"); + memory->create(sinnerelem,nelements,"pair:sinnerelem"); + memory->create(dinnerelem,nelements,"pair:dinnerelem"); // initialize checklist for all required nelements @@ -644,8 +644,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) // set local input checks - int rinnerflag = 0; - int drinnerflag = 0; + int sinnerflag = 0; + int dinnerflag = 0; // open SNAP parameter file on proc 0 @@ -690,7 +690,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) // check for keywords with one value per element - if (keywd == "rinner" || keywd == "drinner") { + if (keywd == "sinner" || keywd == "dinner") { if (words.size() != nelements+1) error->all(FLERR,"Incorrect SNAP parameter file"); @@ -700,20 +700,20 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) int iword = 1; - if (keywd == "rinner") { + if (keywd == "sinner") { keyval = words[iword]; for (int ielem = 0; ielem < nelements; ielem++) { - rinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); + sinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); iword++; } - rinnerflag = 1; - } else if (keywd == "drinner") { + sinnerflag = 1; + } else if (keywd == "dinner") { keyval = words[iword]; for (int ielem = 0; ielem < nelements; ielem++) { - drinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); + dinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); iword++; } - drinnerflag = 1; + dinnerflag = 1; } } else { @@ -765,10 +765,10 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (chemflag && nelemtmp != nelements) error->all(FLERR,"Incorrect SNAP parameter file"); - if (switchinnerflag && !(rinnerflag && drinnerflag)) + if (switchinnerflag && !(sinnerflag && dinnerflag)) error->all(FLERR,"Incorrect SNAP parameter file"); - if (!switchinnerflag && (rinnerflag || drinnerflag)) + if (!switchinnerflag && (sinnerflag || dinnerflag)) error->all(FLERR,"Incorrect SNAP parameter file"); } diff --git a/src/ML-SNAP/pair_snap.h b/src/ML-SNAP/pair_snap.h index 77ceeabd4f..f260704801 100644 --- a/src/ML-SNAP/pair_snap.h +++ b/src/ML-SNAP/pair_snap.h @@ -60,8 +60,8 @@ class PairSNAP : public Pair { int twojmax, switchflag, bzeroflag, bnormflag; int chemflag, wselfallflag; int switchinnerflag; // inner cutoff switch - double *rinnerelem; // element inner cutoff - double *drinnerelem; // element inner cutoff range + double *sinnerelem; // element inner cutoff midpoint + double *dinnerelem; // element inner cutoff half-width int chunksize,parallel_thresh; double rfac0, rmin0, wj1, wj2; int rcutfacflag, twojmaxflag; // flags for required parameters diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp index 717d0014f5..0bd66d0bce 100644 --- a/src/ML-SNAP/sna.cpp +++ b/src/ML-SNAP/sna.cpp @@ -145,8 +145,8 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in, int twojmax_in, inside = nullptr; wj = nullptr; rcutij = nullptr; - rinnerij = nullptr; - drinnerij = nullptr; + sinnerij = nullptr; + dinnerij = nullptr; element = nullptr; nmax = 0; idxz = nullptr; @@ -176,10 +176,8 @@ SNA::~SNA() memory->destroy(inside); memory->destroy(wj); memory->destroy(rcutij); - if (switch_inner_flag) { - memory->destroy(rinnerij); - memory->destroy(drinnerij); - } + memory->destroy(sinnerij); + memory->destroy(dinnerij); if (chem_flag) memory->destroy(element); memory->destroy(ulist_r_ij); memory->destroy(ulist_i_ij); @@ -327,10 +325,8 @@ void SNA::grow_rij(int newnmax) memory->destroy(inside); memory->destroy(wj); memory->destroy(rcutij); - if (switch_inner_flag) { - memory->destroy(rinnerij); - memory->destroy(drinnerij); - } + memory->destroy(sinnerij); + memory->destroy(dinnerij); if (chem_flag) memory->destroy(element); memory->destroy(ulist_r_ij); memory->destroy(ulist_i_ij); @@ -338,10 +334,8 @@ void SNA::grow_rij(int newnmax) memory->create(inside, nmax, "pair:inside"); memory->create(wj, nmax, "pair:wj"); memory->create(rcutij, nmax, "pair:rcutij"); - if (switch_inner_flag) { - memory->create(rinnerij, nmax, "pair:rinnerij"); - memory->create(drinnerij, nmax, "pair:drinnerij"); - } + memory->create(sinnerij, nmax, "pair:sinnerij"); + memory->create(dinnerij, nmax, "pair:dinnerij"); if (chem_flag) memory->create(element, nmax, "sna:element"); memory->create(ulist_r_ij, nmax, idxu_max, "sna:ulist_ij"); memory->create(ulist_i_ij, nmax, idxu_max, "sna:ulist_ij"); @@ -1020,12 +1014,9 @@ void SNA::add_uarraytot(double r, int jj) double sfac; int jelem; - sfac = compute_sfac(r, rcutij[jj]); + sfac = compute_sfac(r, rcutij[jj], sinnerij[jj], dinnerij[jj]); sfac *= wj[jj]; - if (switch_inner_flag) - sfac *= compute_sfac_inner(r, rinnerij[jj], drinnerij[jj]); - if (chem_flag) jelem = element[jj]; else jelem = 0; @@ -1268,14 +1259,8 @@ void SNA::compute_duarray(double x, double y, double z, } } - double sfac = compute_sfac(r, rcut); - double dsfac = compute_dsfac(r, rcut); - - if (switch_inner_flag) { - double sfac_inner = compute_sfac_inner(r, rinnerij[jj], drinnerij[jj]); - dsfac = dsfac*sfac_inner + sfac*compute_dsfac_inner(r, rinnerij[jj], drinnerij[jj]); - sfac *= sfac_inner; - } + double sfac = compute_sfac(r, rcut, sinnerij[jj], dinnerij[jj]); + double dsfac = compute_dsfac(r, rcut, sinnerij[jj], dinnerij[jj]); sfac *= wj; dsfac *= wj; @@ -1339,10 +1324,8 @@ double SNA::memory_usage() bytes += (double)nmax * sizeof(int); // inside bytes += (double)nmax * sizeof(double); // wj bytes += (double)nmax * sizeof(double); // rcutij - if (switch_inner_flag) { - bytes += (double)nmax * sizeof(double); // rinnerij - bytes += (double)nmax * sizeof(double); // drinnerij - } + bytes += (double)nmax * sizeof(double); // sinnerij + bytes += (double)nmax * sizeof(double); // dinnerij if (chem_flag) bytes += (double)nmax * sizeof(int); // element return bytes; @@ -1547,7 +1530,7 @@ void SNA::compute_ncoeff() /* ---------------------------------------------------------------------- */ -double SNA::compute_sfac(double r, double rcut) +double SNA::compute_sfac(double r, double rcut, double sinner, double dinner) { double sfac; if (switch_flag == 0) sfac = 1.0; @@ -1557,14 +1540,22 @@ double SNA::compute_sfac(double r, double rcut) double rcutfac = MY_PI / (rcut - rmin0); sfac = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0); } + + if (switch_inner_flag == 1 && r < sinner + dinner) { + if (r > sinner - dinner) { + double rcutfac = MY_PI2 / dinner; + sfac *= 0.5 * (1.0 - cos(MY_PI2 + (r - sinner) * rcutfac)); + } else sfac = 0.0; + } + return sfac; } /* ---------------------------------------------------------------------- */ -double SNA::compute_dsfac(double r, double rcut) +double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner) { - double dsfac; + double sfac, dsfac, sfac_inner, dsfac_inner; if (switch_flag == 0) dsfac = 0.0; else if (r <= rmin0) dsfac = 0.0; else if (r > rcut) dsfac = 0.0; @@ -1572,36 +1563,26 @@ double SNA::compute_dsfac(double r, double rcut) double rcutfac = MY_PI / (rcut - rmin0); dsfac = -0.5 * sin((r - rmin0) * rcutfac) * rcutfac; } - return dsfac; -} - -/* ---------------------------------------------------------------------- */ - -double SNA::compute_sfac_inner(double r, double rinner, double drinner) -{ - double sfac; - if (switch_inner_flag == 0) sfac = 1.0; - else if (r >= rinner + drinner) sfac = 1.0; - else if (r <= rinner - drinner) sfac = 0.0; - else { - double rcutfac = MY_PI2 / drinner; - sfac = 0.5 * (1.0 - cos(MY_PI2 + (r - rinner) * rcutfac)); - } - return sfac; -} - -/* ---------------------------------------------------------------------- */ - -double SNA::compute_dsfac_inner(double r, double rinner, double drinner) -{ - double dsfac; - if (switch_inner_flag == 0) dsfac = 0.0; - else if (r >= rinner + drinner) dsfac = 0.0; - else if (r <= rinner - drinner) dsfac = 0.0; - else { - double rcutfac = MY_PI2 / drinner; - dsfac = 0.5 * rcutfac * sin(MY_PI2 + (r - rinner) * rcutfac); - } + + // duplicated computation, but rarely visited + + if (switch_inner_flag == 1 && r < sinner + dinner) { + if (r > sinner - dinner) { + if (switch_flag == 0) sfac = 1.0; + else if (r <= rmin0) sfac = 1.0; + else if (r > rcut) sfac = 0.0; + else { + double rcutfac = MY_PI / (rcut - rmin0); + sfac = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0); + } + + double rcutfac = MY_PI2 / dinner; + sfac_inner = 0.5 * (1.0 - cos(MY_PI2 + (r - sinner) * rcutfac)); + dsfac_inner = 0.5 * rcutfac * sin(MY_PI2 + (r - sinner) * rcutfac); + dsfac = dsfac*sfac_inner + sfac*dsfac_inner; + } else dsfac = 0.0; + } + return dsfac; } diff --git a/src/ML-SNAP/sna.h b/src/ML-SNAP/sna.h index 03d77d52b4..6eaf774941 100644 --- a/src/ML-SNAP/sna.h +++ b/src/ML-SNAP/sna.h @@ -56,11 +56,8 @@ class SNA : protected Pointers { void compute_duidrj(int); void compute_dbidrj(); void compute_deidrj(double *); - double compute_sfac(double, double); - double compute_dsfac(double, double); - - double compute_sfac_inner(double, double, double); - double compute_dsfac_inner(double, double, double); + double compute_sfac(double, double, double, double); + double compute_dsfac(double, double, double, double); // public bispectrum data @@ -80,8 +77,8 @@ class SNA : protected Pointers { // only allocated for switch_inner_flag=1 - double *rinnerij; // short inner cutoff list - double *drinnerij;// short inner range list + double *sinnerij; // short inner cutoff midpoint list + double *dinnerij; // short inner half-width list // only allocated for chem_flag=1 From 2c71d0eea25c3d4cf0bec407596e57e81d65c3bc Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 22 Apr 2022 16:43:19 -0600 Subject: [PATCH 069/343] Ported to KOKKOS, untested --- src/KOKKOS/sna_kokkos_impl.h | 94 +++++++++++++++++++++++++++--------- src/ML-SNAP/sna.cpp | 34 ++++++++----- 2 files changed, 92 insertions(+), 36 deletions(-) diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 546c07ee11..c9c1bfbb99 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -2234,29 +2234,30 @@ template KOKKOS_INLINE_FUNCTION real_type SNAKokkos::compute_sfac(real_type r, real_type rcut, real_type sinner, real_type dinner) { + real_type sfac_outer; constexpr real_type one = static_cast(1.0); constexpr real_type zero = static_cast(0.0); constexpr real_type onehalf = static_cast(0.5); - if (switch_flag == 0) return one; + if (switch_flag == 0) sfac_outer = one; if (switch_flag == 1) { - if (r <= rmin0) return one; + if (r <= rmin0) sfac_outer = one; else if (r > rcut) return zero; else { real_type rcutfac = static_cast(MY_PI) / (rcut - rmin0); - if (switch_inner_flag == 0) - return onehalf * (cos((r - rmin0) * rcutfac) + one); - if (switch_inner_flag == 1) { - if (r >= sinner + dinner) - return onehalf * (cos((r - rmin0) * rcutfac) + one); - else if (r > sinner - dinner) { - real_type rcutfacinner = static_cast(MY_PI2) / dinner; - return onehalf * (cos((r - rmin0) * rcutfac) + one) * - onehalf * (one - cos(static_cast(MY_PI2) + (r - sinner) * rcutfacinner)); - } else return zero; - } - return zero; // dummy return + sfac_outer = onehalf * (cos((r - rmin0) * rcutfac) + one); } } + + if (switch_inner_flag == 0) return sfac_outer; + if (switch_inner_flag == 1) { + if (r >= sinner + dinner) + return sfac_outer; + else if (r > sinner - dinner) { + real_type rcutfac = static_cast(MY_PI2) / dinner; + return sfac_outer * + onehalf * (one - cos(static_cast(MY_PI2) + (r - sinner) * rcutfac)); + } else return zero; + } return zero; // dummy return } @@ -2266,41 +2267,86 @@ template KOKKOS_INLINE_FUNCTION real_type SNAKokkos::compute_dsfac(real_type r, real_type rcut, real_type sinner, real_type dinner) { + real_type sfac_outer, dsfac_outer, sfac_inner, dsfac_inner; constexpr real_type one = static_cast(1.0); constexpr real_type zero = static_cast(0.0); constexpr real_type onehalf = static_cast(0.5); - if (switch_flag == 0) return zero; + if (switch_flag == 0) dsfac_outer = zero; if (switch_flag == 1) { - if (r <= rmin0) return zero; + if (r <= rmin0) dsfac_outer = zero; else if (r > rcut) return zero; else { real_type rcutfac = static_cast(MY_PI) / (rcut - rmin0); - return -onehalf * sin((r - rmin0) * rcutfac) * rcutfac; + dsfac_outer = -onehalf * sin((r - rmin0) * rcutfac) * rcutfac; } } + + if (switch_inner_flag == 0) return dsfac_outer; + if (switch_inner_flag == 1) { + if (r >= sinner + dinner) + return dsfac_outer; + else if (r > sinner - dinner) { + + // calculate sfac_outer + + if (switch_flag == 0) sfac_outer = one; + if (switch_flag == 1) { + if (r <= rmin0) sfac_outer = one; + else if (r > rcut) sfac_outer = zero; + else { + real_type rcutfac = static_cast(MY_PI) / (rcut - rmin0); + sfac_outer = onehalf * (cos((r - rmin0) * rcutfac) + one); + } + } + + // calculate sfac_inner + + real_type rcutfac = static_cast(MY_PI2) / dinner; + sfac_inner = onehalf * (one - cos(static_cast(MY_PI2) + (r - sinner) * rcutfac)); + dsfac_inner = onehalf * rcutfac * sin(static_cast(MY_PI2) + (r - sinner) * rcutfac); + return dsfac_outer * sfac_inner + sfac_outer * dsfac_inner; + + } else return zero; + } return zero; // dummy return } template KOKKOS_INLINE_FUNCTION void SNAKokkos::compute_s_dsfac(const real_type r, const real_type rcut, const real_type sinner, const real_type dinner, real_type& sfac, real_type& dsfac) { + + real_type sfac_outer, dsfac_outer, sfac_inner, dsfac_inner; constexpr real_type one = static_cast(1.0); constexpr real_type zero = static_cast(0.0); constexpr real_type onehalf = static_cast(0.5); - if (switch_flag == 0) { sfac = zero; dsfac = zero; } + + if (switch_flag == 0) { sfac_outer = zero; dsfac_outer = zero; } else if (switch_flag == 1) { - if (r <= rmin0) { sfac = one; dsfac = zero; } - else if (r > rcut) { sfac = zero; dsfac = zero; } + if (r <= rmin0) { sfac_outer = one; dsfac_outer = zero; } + else if (r > rcut) { sfac = zero; dsfac = zero; return; } else { const real_type rcutfac = static_cast(MY_PI) / (rcut - rmin0); const real_type theta0 = (r - rmin0) * rcutfac; const real_type sn = sin(theta0); const real_type cs = cos(theta0); - sfac = onehalf * (cs + one); - dsfac = -onehalf * sn * rcutfac; - + sfac_outer = onehalf * (cs + one); + dsfac_outer = -onehalf * sn * rcutfac; } - } else { sfac = zero; dsfac = zero; } + } else { sfac = zero; dsfac = zero; return; } // dummy return + + if (switch_inner_flag == 0) { sfac = sfac_outer; dsfac = dsfac_outer; return; } + else if (switch_inner_flag == 1) { + if (r >= sinner + dinner) { sfac = sfac_outer; dsfac = dsfac_outer; return; } + else if (r > sinner - dinner) { + real_type rcutfac = static_cast(MY_PI2) / dinner; + sfac_inner = onehalf * (one - cos(static_cast(MY_PI2) + (r - sinner) * rcutfac)); + dsfac_inner = onehalf * rcutfac * sin(static_cast(MY_PI2) + (r - sinner) * rcutfac); + sfac = sfac_outer * sfac_inner; + dsfac = dsfac_outer * sfac_inner + sfac_outer * dsfac_inner; + return; + } else { sfac = zero; dsfac = zero; return; } + } else { sfac = zero; dsfac = zero; return; } // dummy return + } /* ---------------------------------------------------------------------- diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp index 0bd66d0bce..2b86774d5b 100644 --- a/src/ML-SNAP/sna.cpp +++ b/src/ML-SNAP/sna.cpp @@ -1533,6 +1533,9 @@ void SNA::compute_ncoeff() double SNA::compute_sfac(double r, double rcut, double sinner, double dinner) { double sfac; + + // calculate sfac = sfac_outer + if (switch_flag == 0) sfac = 1.0; else if (r <= rmin0) sfac = 1.0; else if (r > rcut) sfac = 0.0; @@ -1541,6 +1544,8 @@ double SNA::compute_sfac(double r, double rcut, double sinner, double dinner) sfac = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0); } + // calculate sfac *= sfac_inner, rarely visited + if (switch_inner_flag == 1 && r < sinner + dinner) { if (r > sinner - dinner) { double rcutfac = MY_PI2 / dinner; @@ -1555,33 +1560,38 @@ double SNA::compute_sfac(double r, double rcut, double sinner, double dinner) double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner) { - double sfac, dsfac, sfac_inner, dsfac_inner; - if (switch_flag == 0) dsfac = 0.0; - else if (r <= rmin0) dsfac = 0.0; - else if (r > rcut) dsfac = 0.0; + double dsfac, sfac_outer, dsfac_outer, sfac_inner, dsfac_inner; + if (switch_flag == 0) dsfac_outer = 0.0; + else if (r <= rmin0) dsfac_outer = 0.0; + else if (r > rcut) dsfac_outer = 0.0; else { double rcutfac = MY_PI / (rcut - rmin0); - dsfac = -0.5 * sin((r - rmin0) * rcutfac) * rcutfac; + dsfac_outer = -0.5 * sin((r - rmin0) * rcutfac) * rcutfac; } - // duplicated computation, but rarely visited + // some duplicated computation, but rarely visited if (switch_inner_flag == 1 && r < sinner + dinner) { if (r > sinner - dinner) { - if (switch_flag == 0) sfac = 1.0; - else if (r <= rmin0) sfac = 1.0; - else if (r > rcut) sfac = 0.0; + + // calculate sfac_outer + + if (switch_flag == 0) sfac_outer = 1.0; + else if (r <= rmin0) sfac_outer = 1.0; + else if (r > rcut) sfac_outer = 0.0; else { double rcutfac = MY_PI / (rcut - rmin0); - sfac = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0); + sfac_outer = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0); } + // calculate sfac_inner + double rcutfac = MY_PI2 / dinner; sfac_inner = 0.5 * (1.0 - cos(MY_PI2 + (r - sinner) * rcutfac)); dsfac_inner = 0.5 * rcutfac * sin(MY_PI2 + (r - sinner) * rcutfac); - dsfac = dsfac*sfac_inner + sfac*dsfac_inner; + dsfac = dsfac_outer*sfac_inner + sfac_outer*dsfac_inner; } else dsfac = 0.0; - } + } else dsfac = dsfac_outer; return dsfac; } From 2624043ab67625f2b70b3445944f005bb8b683e6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Mon, 25 Apr 2022 17:03:07 +0200 Subject: [PATCH 070/343] Synchronisation fix --- src/create_atoms.cpp | 41 ++++++++++++++++++++++++----------------- 1 file changed, 24 insertions(+), 17 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 0636f3351c..f6aaf461d3 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -732,7 +732,7 @@ void CreateAtoms::add_random() int tries; for (int i = 0; i < nrandom; i++) { tries = 0; - while (1) { + while (true) { tries++; if (tries > maxtries) error->all(FLERR, "Exceeded max number of tries in create_atoms"); @@ -751,21 +751,6 @@ void CreateAtoms::add_random() if (mode == MOLECULE) gen_mol_coords(xone, quatone); - if (overlapflag) { - int reject = 0; - for (int i = 0; i < nlocal; i++){ - delx = xone[0] - x[i][0]; - dely = xone[1] - x[i][1]; - delz = xone[2] - x[i][2]; - distsq = delx*delx + dely*dely + delz*delz; - if (distsq < ocutsq){ - reject = 1; - break; - } - } - if (reject) continue; - } - if (triclinic) { domain->x2lamda(xone,lamda); coord = lamda; @@ -773,8 +758,30 @@ void CreateAtoms::add_random() coord[1] < boxlo[1] || coord[1] >= boxhi[1] || coord[2] < boxlo[2] || coord[2] >= boxhi[2]) continue; - } else + } else { coord = xone; + } + + if (overlapflag) { + int reject_local = 0; + //TODO this could be done only on the proc where coords are + // (using local + ghost atoms), BUT it is possible that + // ocutsq > skin^2 (although highly unlikely... warning?) + // This is only relevant for highly inhomogeous systems... ? + for (int i = 0; i < nlocal; i++) { + delx = xone[0] - x[i][0]; + dely = xone[1] - x[i][1]; + delz = xone[2] - x[i][2]; + distsq = delx*delx + dely*dely + delz*delz; + if (distsq < ocutsq) { + reject_local = 1; + break; + } + } + int reject = 0; + MPI_Allreduce(&reject_local, &reject, 1, MPI_INT, MPI_MAX, world); + if (reject) continue; + } break; //if survived to here means it succeeded } From c1146ebdcd1ca2339231b08b76e864553b85647e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Mon, 25 Apr 2022 19:11:54 +0200 Subject: [PATCH 071/343] Resolved conflicts with develop --- src/create_atoms.cpp | 560 ++++++++++++++++++++++--------------------- src/create_atoms.h | 115 +-------- 2 files changed, 285 insertions(+), 390 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index f6aaf461d3..f1a93e86f3 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -48,10 +47,10 @@ using namespace MathConst; #define LB_FACTOR 1.1 #define DEFAULT_MAXTRIES 1000 -enum{BOX,REGION,SINGLE,RANDOM}; -enum{ATOM,MOLECULE}; -enum{COUNT,INSERT,INSERT_SELECTED}; -enum{NONE,RATIO,SUBSET}; +enum { BOX, REGION, SINGLE, RANDOM }; +enum { ATOM, MOLECULE }; +enum { COUNT, INSERT, INSERT_SELECTED }; +enum { NONE, RATIO, SUBSET }; /* ---------------------------------------------------------------------- */ @@ -61,72 +60,69 @@ CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {} void CreateAtoms::command(int narg, char **arg) { - MPI_Comm_rank(world,&me); - MPI_Comm_size(world,&nprocs); - if (domain->box_exist == 0) - error->all(FLERR,"Create_atoms command before simulation box is defined"); + error->all(FLERR, "Create_atoms command before simulation box is defined"); if (modify->nfix_restart_peratom) - error->all(FLERR,"Cannot create_atoms after " + error->all(FLERR, + "Cannot create_atoms after " "reading restart file with per-atom info"); // check for compatible lattice int latsty = domain->lattice->style; if (domain->dimension == 2) { - if (latsty == Lattice::SC || latsty == Lattice::BCC - || latsty == Lattice::FCC || latsty == Lattice::HCP - || latsty == Lattice::DIAMOND) - error->all(FLERR,"Lattice style incompatible with simulation dimension"); + if (latsty == Lattice::SC || latsty == Lattice::BCC || latsty == Lattice::FCC || + latsty == Lattice::HCP || latsty == Lattice::DIAMOND) + error->all(FLERR, "Lattice style incompatible with simulation dimension"); } else { - if (latsty == Lattice::SQ ||latsty == Lattice::SQ2 - || latsty == Lattice::HEX) - error->all(FLERR,"Lattice style incompatible with simulation dimension"); + if (latsty == Lattice::SQ || latsty == Lattice::SQ2 || latsty == Lattice::HEX) + error->all(FLERR, "Lattice style incompatible with simulation dimension"); } // parse arguments - if (narg < 2) error->all(FLERR,"Illegal create_atoms command"); - ntype = utils::inumeric(FLERR,arg[0],false,lmp); + if (narg < 2) error->all(FLERR, "Illegal create_atoms command"); + ntype = utils::inumeric(FLERR, arg[0], false, lmp); int iarg; - if (strcmp(arg[1],"box") == 0) { + if (strcmp(arg[1], "box") == 0) { style = BOX; iarg = 2; - nregion = -1; - } else if (strcmp(arg[1],"region") == 0) { + region = nullptr; + } else if (strcmp(arg[1], "region") == 0) { style = REGION; - if (narg < 3) error->all(FLERR,"Illegal create_atoms command"); - nregion = domain->find_region(arg[2]); - if (nregion == -1) error->all(FLERR, - "Create_atoms region ID does not exist"); - domain->regions[nregion]->init(); - domain->regions[nregion]->prematch(); - iarg = 3;; - } else if (strcmp(arg[1],"single") == 0) { + if (narg < 3) error->all(FLERR, "Illegal create_atoms command"); + 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"); - 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); + if (narg < 5) error->all(FLERR, "Illegal create_atoms command"); + 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) { + } else if (strcmp(arg[1], "random") == 0) { style = RANDOM; - if (narg < 5) error->all(FLERR,"Illegal create_atoms command"); - nrandom = utils::inumeric(FLERR,arg[2],false,lmp); - if (nrandom < 0) error->all(FLERR,"Illegal create_atoms command"); - seed = utils::inumeric(FLERR,arg[3],false,lmp); - if (seed <= 0) error->all(FLERR,"Illegal create_atoms command"); - if (strcmp(arg[4],"NULL") == 0) nregion = -1; + if (narg < 5) error->all(FLERR, "Illegal create_atoms command"); + nrandom = utils::inumeric(FLERR, arg[2], false, lmp); + if (nrandom < 0) error->all(FLERR, "Illegal create_atoms command"); + seed = utils::inumeric(FLERR, arg[3], false, lmp); + if (seed <= 0) error->all(FLERR, "Illegal create_atoms command"); + if (strcmp(arg[4], "NULL") == 0) + region = nullptr; else { - nregion = domain->find_region(arg[4]); - if (nregion == -1) error->all(FLERR, - "Create_atoms region ID does not exist"); - domain->regions[nregion]->init(); - domain->regions[nregion]->prematch(); + region = domain->get_region_by_id(arg[4]); + if (!region) error->all(FLERR, "Create_atoms region {} does not exist", arg[4]); + region->init(); + region->prematch(); } iarg = 5; - } else error->all(FLERR,"Illegal create_atoms command"); + } else + error->all(FLERR, "Illegal create_atoms command"); // process optional keywords @@ -148,87 +144,92 @@ void CreateAtoms::command(int narg, char **arg) for (int i = 0; i < nbasis; i++) basistype[i] = ntype; while (iarg < narg) { - if (strcmp(arg[iarg],"basis") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); - int ibasis = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - int itype = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + if (strcmp(arg[iarg], "basis") == 0) { + if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + 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"); - basistype[ibasis-1] = itype; + error->all(FLERR, "Invalid basis setting in create_atoms command"); + basistype[ibasis - 1] = itype; iarg += 3; - } else if (strcmp(arg[iarg],"remap") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - remapflag = utils::logical(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "remap") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); + 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"); - int imol = atom->find_molecule(arg[iarg+1]); - if (imol == -1) error->all(FLERR,"Molecule template ID for " - "create_atoms does not exist"); - if (atom->molecules[imol]->nset > 1 && me == 0) - error->warning(FLERR,"Molecule template for " - "create_atoms has multiple molecules"); + } else if (strcmp(arg[iarg], "mol") == 0) { + if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + int imol = atom->find_molecule(arg[iarg + 1]); + if (imol == -1) + error->all(FLERR, + "Molecule template ID for " + "create_atoms does not exist"); + if ((atom->molecules[imol]->nset > 1) && (comm->me == 0)) + error->warning(FLERR, "Molecule template for create_atoms has multiple molecules"); mode = MOLECULE; onemol = atom->molecules[imol]; - molseed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + 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 (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"); + } else if (strcmp(arg[iarg], "units") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); + 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"); iarg += 2; - } else if (strcmp(arg[iarg],"var") == 0) { - if (style == SINGLE) error->all(FLERR,"Illegal create_atoms command: " + } 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 (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); - delete [] vstr; - vstr = utils::strdup(arg[iarg+1]); + if (iarg + 2 > narg) error->all(FLERR,"Illegal create_atoms command"); + 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 (strcmp(arg[iarg+1],"x") == 0) { - delete [] xstr; - xstr = utils::strdup(arg[iarg+2]); - } else if (strcmp(arg[iarg+1],"y") == 0) { - delete [] ystr; - ystr = utils::strdup(arg[iarg+2]); - } else if (strcmp(arg[iarg+1],"z") == 0) { - delete [] zstr; - zstr = utils::strdup(arg[iarg+2]); - } else error->all(FLERR,"Illegal create_atoms command"); + } else if (strcmp(arg[iarg], "set") == 0) { + if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); + if (strcmp(arg[iarg + 1], "x") == 0) { + delete[] xstr; + xstr = utils::strdup(arg[iarg + 2]); + } else if (strcmp(arg[iarg + 1], "y") == 0) { + delete[] ystr; + ystr = utils::strdup(arg[iarg + 2]); + } else if (strcmp(arg[iarg + 1], "z") == 0) { + delete[] zstr; + zstr = utils::strdup(arg[iarg + 2]); + } else + error->all(FLERR, "Illegal create_atoms command"); iarg += 3; - } else if (strcmp(arg[iarg],"rotate") == 0) { - if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command"); + } else if (strcmp(arg[iarg], "rotate") == 0) { + if (iarg + 5 > narg) error->all(FLERR, "Illegal create_atoms command"); double thetaone; double axisone[3]; - thetaone = utils::numeric(FLERR,arg[iarg+1],false,lmp) / 180.0 * MY_PI;; - axisone[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp); - axisone[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp); - axisone[2] = utils::numeric(FLERR,arg[iarg+4],false,lmp); + thetaone = utils::numeric(FLERR, arg[iarg + 1], false, lmp) / 180.0 * MY_PI; + ; + axisone[0] = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + 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 command"); if (domain->dimension == 2 && (axisone[0] != 0.0 || axisone[1] != 0.0)) - error->all(FLERR,"Invalid create_atoms rotation vector for 2d model"); + error->all(FLERR, "Invalid create_atoms rotation vector for 2d model"); MathExtra::norm3(axisone); - MathExtra::axisangle_to_quat(axisone,thetaone,quatone); + 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"); + } else if (strcmp(arg[iarg], "ratio") == 0) { + if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); subsetflag = RATIO; - subsetfrac = utils::numeric(FLERR,arg[iarg+1],false,lmp); - subsetseed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + 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 command"); iarg += 3; - } else if (strcmp(arg[iarg],"subset") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); + } else if (strcmp(arg[iarg], "subset") == 0) { + if (iarg + 3 > narg) error->all(FLERR, "Illegal create_atoms command"); 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"); + 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"); iarg += 3; } else if (strcmp(arg[iarg],"maxtries") == 0) { if (style != RANDOM) error->all(FLERR,"Illegal create_atoms command: " @@ -263,57 +264,52 @@ void CreateAtoms::command(int narg, char **arg) 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) - error->all(FLERR, - "Create_atoms molecule has atom IDs, but system does not"); + error->all(FLERR, "Create_atoms molecule has atom IDs, but system does not"); onemol->check_attributes(0); // create_atoms uses geometric center of molecule for insertion onemol->compute_center(); // molecule random number generator, different for each proc - ranmol = new RanMars(lmp, molseed+me); + ranmol = new RanMars(lmp, molseed + comm->me); // a bit of memory for tries to create molecules (if overlap/maxtries) memory->create(temp_mol_coords, onemol->natoms, 3, "create_atoms:temp_mol_coords"); } ranlatt = nullptr; - if (subsetflag != NONE) ranlatt = new RanMars(lmp,subsetseed+me); + if (subsetflag != NONE) ranlatt = new RanMars(lmp, subsetseed + comm->me); // error check and further setup for variable test if (!vstr && (xstr || ystr || zstr)) - error->all(FLERR,"Incomplete use of variables in create_atoms command"); + error->all(FLERR, "Incomplete use of variables in create_atoms command"); if (vstr && (!xstr && !ystr && !zstr)) - error->all(FLERR,"Incomplete use of variables in create_atoms command"); + error->all(FLERR, "Incomplete use of variables in create_atoms command"); if (varflag) { vvar = input->variable->find(vstr); - if (vvar < 0) - error->all(FLERR,"Variable name for create_atoms does not exist"); + if (vvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", vstr); if (!input->variable->equalstyle(vvar)) - error->all(FLERR,"Variable for create_atoms is invalid style"); + error->all(FLERR, "Variable for create_atoms is invalid style"); if (xstr) { xvar = input->variable->find(xstr); - if (xvar < 0) - error->all(FLERR,"Variable name for create_atoms does not exist"); + if (xvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", xstr); if (!input->variable->internalstyle(xvar)) - error->all(FLERR,"Variable for create_atoms is invalid style"); + error->all(FLERR, "Variable for create_atoms is invalid style"); } if (ystr) { yvar = input->variable->find(ystr); - if (yvar < 0) - error->all(FLERR,"Variable name for create_atoms does not exist"); + if (yvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", ystr); if (!input->variable->internalstyle(yvar)) - error->all(FLERR,"Variable for create_atoms is invalid style"); + error->all(FLERR, "Variable for create_atoms is invalid style"); } if (zstr) { zvar = input->variable->find(zstr); - if (zvar < 0) - error->all(FLERR,"Variable name for create_atoms does not exist"); + if (zvar < 0) error->all(FLERR, "Variable {} for create_atoms does not exist", zstr); if (!input->variable->internalstyle(zvar)) - error->all(FLERR,"Variable for create_atoms is invalid style"); + error->all(FLERR, "Variable for create_atoms is invalid style"); } } @@ -324,8 +320,7 @@ void CreateAtoms::command(int narg, char **arg) // triclinic remapping occurs in add_single() if (style == BOX || style == REGION) { - if (nbasis == 0) - error->all(FLERR,"Cannot create atoms with undefined lattice"); + if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice"); } else if (scaleflag == 1) { xone[0] *= domain->lattice->xlattice; xone[1] *= domain->lattice->ylattice; @@ -347,7 +342,8 @@ void CreateAtoms::command(int narg, char **arg) triclinic = domain->triclinic; double epsilon[3]; - if (triclinic) epsilon[0] = epsilon[1] = epsilon[2] = EPSILON; + if (triclinic) + epsilon[0] = epsilon[1] = epsilon[2] = EPSILON; else { epsilon[0] = domain->prd[0] * EPSILON; epsilon[1] = domain->prd[1] * EPSILON; @@ -355,41 +351,47 @@ void CreateAtoms::command(int narg, char **arg) } if (triclinic == 0) { - sublo[0] = domain->sublo[0]; subhi[0] = domain->subhi[0]; - sublo[1] = domain->sublo[1]; subhi[1] = domain->subhi[1]; - sublo[2] = domain->sublo[2]; subhi[2] = domain->subhi[2]; + sublo[0] = domain->sublo[0]; + subhi[0] = domain->subhi[0]; + sublo[1] = domain->sublo[1]; + subhi[1] = domain->subhi[1]; + sublo[2] = domain->sublo[2]; + subhi[2] = domain->subhi[2]; } else { - sublo[0] = domain->sublo_lamda[0]; subhi[0] = domain->subhi_lamda[0]; - sublo[1] = domain->sublo_lamda[1]; subhi[1] = domain->subhi_lamda[1]; - sublo[2] = domain->sublo_lamda[2]; subhi[2] = domain->subhi_lamda[2]; + sublo[0] = domain->sublo_lamda[0]; + subhi[0] = domain->subhi_lamda[0]; + sublo[1] = domain->sublo_lamda[1]; + subhi[1] = domain->subhi_lamda[1]; + sublo[2] = domain->sublo_lamda[2]; + subhi[2] = domain->subhi_lamda[2]; } if (style == BOX || style == REGION) { if (comm->layout != Comm::LAYOUT_TILED) { if (domain->xperiodic) { if (comm->myloc[0] == 0) sublo[0] -= epsilon[0]; - if (comm->myloc[0] == comm->procgrid[0]-1) subhi[0] -= 2.0*epsilon[0]; + if (comm->myloc[0] == comm->procgrid[0] - 1) subhi[0] -= 2.0 * epsilon[0]; } if (domain->yperiodic) { if (comm->myloc[1] == 0) sublo[1] -= epsilon[1]; - if (comm->myloc[1] == comm->procgrid[1]-1) subhi[1] -= 2.0*epsilon[1]; + if (comm->myloc[1] == comm->procgrid[1] - 1) subhi[1] -= 2.0 * epsilon[1]; } if (domain->zperiodic) { if (comm->myloc[2] == 0) sublo[2] -= epsilon[2]; - if (comm->myloc[2] == comm->procgrid[2]-1) subhi[2] -= 2.0*epsilon[2]; + if (comm->myloc[2] == comm->procgrid[2] - 1) subhi[2] -= 2.0 * epsilon[2]; } } else { if (domain->xperiodic) { if (comm->mysplit[0][0] == 0.0) sublo[0] -= epsilon[0]; - if (comm->mysplit[0][1] == 1.0) subhi[0] -= 2.0*epsilon[0]; + if (comm->mysplit[0][1] == 1.0) subhi[0] -= 2.0 * epsilon[0]; } if (domain->yperiodic) { if (comm->mysplit[1][0] == 0.0) sublo[1] -= epsilon[1]; - if (comm->mysplit[1][1] == 1.0) subhi[1] -= 2.0*epsilon[1]; + if (comm->mysplit[1][1] == 1.0) subhi[1] -= 2.0 * epsilon[1]; } if (domain->zperiodic) { if (comm->mysplit[2][0] == 0.0) sublo[2] -= epsilon[2]; - if (comm->mysplit[2][1] == 1.0) subhi[2] -= 2.0*epsilon[2]; + if (comm->mysplit[2][1] == 1.0) subhi[2] -= 2.0 * epsilon[2]; } } } @@ -411,20 +413,22 @@ void CreateAtoms::command(int narg, char **arg) bigint natoms_previous = atom->natoms; int nlocal_previous = atom->nlocal; - if (style == SINGLE) add_single(); - else if (style == RANDOM) add_random(); - else add_lattice(); + if (style == SINGLE) + add_single(); + else if (style == RANDOM) + add_random(); + else + add_lattice(); // init per-atom fix/compute/variable values for created atoms - atom->data_fix_compute_variable(nlocal_previous,atom->nlocal); + atom->data_fix_compute_variable(nlocal_previous, atom->nlocal); // set new total # of atoms and error check bigint nblocal = atom->nlocal; - MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (atom->natoms < 0 || atom->natoms >= MAXBIGINT) - error->all(FLERR,"Too many total atoms"); + MPI_Allreduce(&nblocal, &atom->natoms, 1, MPI_LMP_BIGINT, MPI_SUM, world); + if (atom->natoms < 0 || atom->natoms >= MAXBIGINT) error->all(FLERR, "Too many total atoms"); // add IDs for newly created atoms // check that atom IDs are valid @@ -462,7 +466,7 @@ void CreateAtoms::command(int narg, char **arg) bigint nmolme = molcreate; bigint nmoltotal; - MPI_Allreduce(&nmolme,&nmoltotal,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nmolme, &nmoltotal, 1, MPI_LMP_BIGINT, MPI_SUM, world); atom->nbonds += nmoltotal * onemol->nbonds; atom->nangles += nmoltotal * onemol->nangles; atom->ndihedrals += nmoltotal * onemol->ndihedrals; @@ -476,10 +480,10 @@ void CreateAtoms::command(int narg, char **arg) tagint moloffset = 0; if (molecule_flag) { tagint max = 0; - for (int i = 0; i < nlocal_previous; i++) max = MAX(max,molecule[i]); + for (int i = 0; i < nlocal_previous; i++) max = MAX(max, molecule[i]); tagint maxmol; - MPI_Allreduce(&max,&maxmol,1,MPI_LMP_TAGINT,MPI_MAX,world); - MPI_Scan(&molcreate,&moloffset,1,MPI_LMP_TAGINT,MPI_SUM,world); + MPI_Allreduce(&max, &maxmol, 1, MPI_LMP_TAGINT, MPI_MAX, world); + MPI_Scan(&molcreate, &moloffset, 1, MPI_LMP_TAGINT, MPI_SUM, world); moloffset = moloffset - molcreate + maxmol; } @@ -512,7 +516,7 @@ void CreateAtoms::command(int narg, char **arg) int ilocal = nlocal_previous; for (int i = 0; i < molcreate; i++) { - if (tag) offset = tag[ilocal]-1; + if (tag) offset = tag[ilocal] - 1; for (int m = 0; m < natoms; m++) { if (molecule_flag) { if (onemol->moleculeflag) { @@ -526,8 +530,7 @@ void CreateAtoms::command(int narg, char **arg) atom->molatom[ilocal] = m; } else if (molecular != Atom::ATOMIC) { if (onemol->bondflag) - for (int j = 0; j < num_bond[ilocal]; j++) - bond_atom[ilocal][j] += offset; + for (int j = 0; j < num_bond[ilocal]; j++) bond_atom[ilocal][j] += offset; if (onemol->angleflag) for (int j = 0; j < num_angle[ilocal]; j++) { angle_atom1[ilocal][j] += offset; @@ -549,8 +552,7 @@ void CreateAtoms::command(int narg, char **arg) improper_atom4[ilocal][j] += offset; } if (onemol->specialflag) - for (int j = 0; j < nspecial[ilocal][2]; j++) - special[ilocal][j] += offset; + for (int j = 0; j < nspecial[ilocal][2]; j++) special[ilocal][j] += offset; } ilocal++; } @@ -568,11 +570,11 @@ void CreateAtoms::command(int narg, char **arg) double **x = atom->x; imageint *image = atom->image; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]); + for (int i = 0; i < nlocal; i++) domain->remap(x[i], image[i]); if (domain->triclinic) domain->x2lamda(atom->nlocal); domain->reset_box(); - Irregular *irregular = new Irregular(lmp); + auto irregular = new Irregular(lmp); irregular->migrate_atoms(1); delete irregular; if (domain->triclinic) domain->lamda2x(atom->nlocal); @@ -586,11 +588,11 @@ void CreateAtoms::command(int narg, char **arg) delete ranmol; delete ranlatt; - delete [] basistype; - delete [] vstr; - delete [] xstr; - delete [] ystr; - delete [] zstr; + delete[] basistype; + delete[] vstr; + delete[] xstr; + delete[] ystr; + delete[] zstr; // for MOLECULE mode: // create special bond lists for molecular systems, @@ -607,12 +609,13 @@ void CreateAtoms::command(int narg, char **arg) // print status MPI_Barrier(world); - if (me == 0) { - utils::logmesg(lmp,"Created {} atoms\n", atom->natoms - natoms_previous); - if (scaleflag) domain->print_box(" using lattice units in "); - else domain->print_box(" using box units in "); - utils::logmesg(lmp," create_atoms CPU = {:.3f} seconds\n", - platform::walltime() - time1); + if (comm->me == 0) { + utils::logmesg(lmp, "Created {} atoms\n", atom->natoms - natoms_previous); + if (scaleflag) + domain->print_box(" using lattice units in "); + else + domain->print_box(" using box units in "); + utils::logmesg(lmp, " create_atoms CPU = {:.3f} seconds\n", platform::walltime() - time1); } } @@ -626,33 +629,29 @@ void CreateAtoms::add_single() // remap atom if requested if (remapflag) { - imageint imagetmp = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - domain->remap(xone,imagetmp); + imageint imagetmp = ((imageint) IMGMAX << IMG2BITS) | ((imageint) IMGMAX << IMGBITS) | IMGMAX; + domain->remap(xone, imagetmp); } // if triclinic, convert to lamda coords (0-1) // with remapflag set and periodic dims, // resulting coord must satisfy 0.0 <= coord < 1.0 - double lamda[3],*coord; + double lamda[3], *coord; if (triclinic) { - domain->x2lamda(xone,lamda); + domain->x2lamda(xone, lamda); if (remapflag) { - if (domain->xperiodic && (lamda[0] < 0.0 || lamda[0] >= 1.0)) - lamda[0] = 0.0; - if (domain->yperiodic && (lamda[1] < 0.0 || lamda[1] >= 1.0)) - lamda[1] = 0.0; - if (domain->zperiodic && (lamda[2] < 0.0 || lamda[2] >= 1.0)) - lamda[2] = 0.0; + if (domain->xperiodic && (lamda[0] < 0.0 || lamda[0] >= 1.0)) lamda[0] = 0.0; + if (domain->yperiodic && (lamda[1] < 0.0 || lamda[1] >= 1.0)) lamda[1] = 0.0; + if (domain->zperiodic && (lamda[2] < 0.0 || lamda[2] >= 1.0)) lamda[2] = 0.0; } coord = lamda; - } else coord = xone; + } else + coord = xone; // if atom/molecule is in my subbox, create it - if (coord[0] >= sublo[0] && coord[0] < subhi[0] && - coord[1] >= sublo[1] && coord[1] < subhi[1] && + if (coord[0] >= sublo[0] && coord[0] < subhi[0] && coord[1] >= sublo[1] && coord[1] < subhi[1] && coord[2] >= sublo[2] && coord[2] < subhi[2]) { if (mode == ATOM) { atom->avec->create_atom(ntype, xone); @@ -669,9 +668,9 @@ void CreateAtoms::add_single() void CreateAtoms::add_random() { - double xlo,ylo,zlo,xhi,yhi,zhi,zmid; - double lamda[3],*coord; - double *boxlo,*boxhi; + double xlo, ylo, zlo, xhi, yhi, zhi, zmid; + double lamda[3], *coord; + double *boxlo, *boxhi; // stuff needed for the overlap option int nlocal = atom->nlocal; @@ -690,34 +689,40 @@ void CreateAtoms::add_random() // warm up the generator 30x to avoid correlations in first-particle // positions if runs are repeated with consecutive seeds - RanPark *random = new RanPark(lmp,seed); - for (int ii=0; ii < 30; ii++) random->uniform(); + auto random = new RanPark(lmp, seed); + for (int ii = 0; ii < 30; ii++) random->uniform(); // bounding box for atom creation // in real units, even if triclinic // only limit bbox by region if its bboxflag is set (interior region) if (triclinic == 0) { - xlo = domain->boxlo[0]; xhi = domain->boxhi[0]; - ylo = domain->boxlo[1]; yhi = domain->boxhi[1]; - zlo = domain->boxlo[2]; zhi = domain->boxhi[2]; - zmid = zlo + 0.5*(zhi-zlo); + xlo = domain->boxlo[0]; + xhi = domain->boxhi[0]; + ylo = domain->boxlo[1]; + yhi = domain->boxhi[1]; + zlo = domain->boxlo[2]; + zhi = domain->boxhi[2]; + zmid = zlo + 0.5 * (zhi - zlo); } else { - xlo = domain->boxlo_bound[0]; xhi = domain->boxhi_bound[0]; - ylo = domain->boxlo_bound[1]; yhi = domain->boxhi_bound[1]; - zlo = domain->boxlo_bound[2]; zhi = domain->boxhi_bound[2]; - zmid = zlo + 0.5*(zhi-zlo); + xlo = domain->boxlo_bound[0]; + xhi = domain->boxhi_bound[0]; + ylo = domain->boxlo_bound[1]; + yhi = domain->boxhi_bound[1]; + zlo = domain->boxlo_bound[2]; + zhi = domain->boxhi_bound[2]; + zmid = zlo + 0.5 * (zhi - zlo); boxlo = domain->boxlo_lamda; boxhi = domain->boxhi_lamda; } - if (nregion >= 0 && domain->regions[nregion]->bboxflag) { - xlo = MAX(xlo,domain->regions[nregion]->extent_xlo); - xhi = MIN(xhi,domain->regions[nregion]->extent_xhi); - ylo = MAX(ylo,domain->regions[nregion]->extent_ylo); - yhi = MIN(yhi,domain->regions[nregion]->extent_yhi); - zlo = MAX(zlo,domain->regions[nregion]->extent_zlo); - zhi = MIN(zhi,domain->regions[nregion]->extent_zhi); + if (region && region->bboxflag) { + xlo = MAX(xlo, region->extent_xlo); + xhi = MIN(xhi, region->extent_xhi); + ylo = MAX(ylo, region->extent_ylo); + yhi = MIN(yhi, region->extent_yhi); + zlo = MAX(zlo, region->extent_zlo); + zhi = MIN(zhi, region->extent_zhi); } // generate random positions for each new atom/molecule within bounding box @@ -736,13 +741,12 @@ void CreateAtoms::add_random() tries++; if (tries > maxtries) error->all(FLERR, "Exceeded max number of tries in create_atoms"); - xone[0] = xlo + random->uniform() * (xhi-xlo); - xone[1] = ylo + random->uniform() * (yhi-ylo); - xone[2] = zlo + random->uniform() * (zhi-zlo); + xone[0] = xlo + random->uniform() * (xhi - xlo); + xone[1] = ylo + random->uniform() * (yhi - ylo); + xone[2] = zlo + random->uniform() * (zhi - zlo); if (domain->dimension == 2) xone[2] = zmid; - if (nregion >= 0 && - domain->regions[nregion]->match(xone[0],xone[1],xone[2]) == 0) + if (region && (region->match(xone[0], xone[1], xone[2]) == 0)) continue; if (varflag && vartest(xone) == 0) @@ -752,7 +756,7 @@ void CreateAtoms::add_random() gen_mol_coords(xone, quatone); if (triclinic) { - domain->x2lamda(xone,lamda); + domain->x2lamda(xone, lamda); coord = lamda; if (coord[0] < boxlo[0] || coord[0] >= boxhi[0] || coord[1] < boxlo[1] || coord[1] >= boxhi[1] || @@ -815,25 +819,29 @@ void CreateAtoms::add_lattice() // for triclinic, use bounding box of my subbox // xyz min to max = bounding box around the domain corners in lattice space - double bboxlo[3],bboxhi[3]; + double bboxlo[3], bboxhi[3]; if (triclinic == 0) { - bboxlo[0] = domain->sublo[0]; bboxhi[0] = domain->subhi[0]; - bboxlo[1] = domain->sublo[1]; bboxhi[1] = domain->subhi[1]; - bboxlo[2] = domain->sublo[2]; bboxhi[2] = domain->subhi[2]; - } else domain->bbox(domain->sublo_lamda,domain->subhi_lamda,bboxlo,bboxhi); + bboxlo[0] = domain->sublo[0]; + bboxhi[0] = domain->subhi[0]; + bboxlo[1] = domain->sublo[1]; + bboxhi[1] = domain->subhi[1]; + bboxlo[2] = domain->sublo[2]; + bboxhi[2] = domain->subhi[2]; + } else + domain->bbox(domain->sublo_lamda, domain->subhi_lamda, bboxlo, bboxhi); // narrow down the subbox by the bounding box of the given region, if available. // for small regions in large boxes, this can result in a significant speedup - if ((style == REGION) && domain->regions[nregion]->bboxflag) { + if ((style == REGION) && region->bboxflag) { - const double rxmin = domain->regions[nregion]->extent_xlo; - const double rxmax = domain->regions[nregion]->extent_xhi; - const double rymin = domain->regions[nregion]->extent_ylo; - const double rymax = domain->regions[nregion]->extent_yhi; - const double rzmin = domain->regions[nregion]->extent_zlo; - const double rzmax = domain->regions[nregion]->extent_zhi; + const double rxmin = region->extent_xlo; + const double rxmax = region->extent_xhi; + const double rymin = region->extent_ylo; + const double rymax = region->extent_yhi; + const double rzmin = region->extent_zlo; + const double rzmax = region->extent_zhi; if (rxmin > bboxlo[0]) bboxlo[0] = (rxmin > bboxhi[0]) ? bboxhi[0] : rxmin; if (rxmax < bboxhi[0]) bboxhi[0] = (rxmax < bboxlo[0]) ? bboxlo[0] : rxmax; @@ -843,27 +851,19 @@ void CreateAtoms::add_lattice() if (rzmax < bboxhi[2]) bboxhi[2] = (rzmax < bboxlo[2]) ? bboxlo[2] : rzmax; } - double xmin,ymin,zmin,xmax,ymax,zmax; + double xmin, ymin, zmin, xmax, ymax, zmax; xmin = ymin = zmin = BIG; xmax = ymax = zmax = -BIG; // convert to lattice coordinates and set bounding box - domain->lattice->bbox(1,bboxlo[0],bboxlo[1],bboxlo[2], - xmin,ymin,zmin,xmax,ymax,zmax); - domain->lattice->bbox(1,bboxhi[0],bboxlo[1],bboxlo[2], - xmin,ymin,zmin,xmax,ymax,zmax); - domain->lattice->bbox(1,bboxlo[0],bboxhi[1],bboxlo[2], - xmin,ymin,zmin,xmax,ymax,zmax); - domain->lattice->bbox(1,bboxhi[0],bboxhi[1],bboxlo[2], - xmin,ymin,zmin,xmax,ymax,zmax); - domain->lattice->bbox(1,bboxlo[0],bboxlo[1],bboxhi[2], - xmin,ymin,zmin,xmax,ymax,zmax); - domain->lattice->bbox(1,bboxhi[0],bboxlo[1],bboxhi[2], - xmin,ymin,zmin,xmax,ymax,zmax); - domain->lattice->bbox(1,bboxlo[0],bboxhi[1],bboxhi[2], - xmin,ymin,zmin,xmax,ymax,zmax); - domain->lattice->bbox(1,bboxhi[0],bboxhi[1],bboxhi[2], - xmin,ymin,zmin,xmax,ymax,zmax); + domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax); + domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax); + domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax); + domain->lattice->bbox(1, bboxhi[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax); + domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax); + domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax); + domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax); + domain->lattice->bbox(1, bboxhi[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax); // ilo:ihi,jlo:jhi,klo:khi = loop bounds for lattice overlap of my subbox // overlap = any part of a unit cell (face,edge,pt) in common with my subbox @@ -874,12 +874,12 @@ void CreateAtoms::add_lattice() // which can lead to missing atoms in rare cases // extra decrement of lo if min < 0, since static_cast(-1.5) = -1 - ilo = static_cast (xmin) - 1; - jlo = static_cast (ymin) - 1; - klo = static_cast (zmin) - 1; - ihi = static_cast (xmax) + 1; - jhi = static_cast (ymax) + 1; - khi = static_cast (zmax) + 1; + ilo = static_cast(xmin) - 1; + jlo = static_cast(ymin) - 1; + klo = static_cast(zmin) - 1; + ihi = static_cast(xmax) + 1; + jhi = static_cast(ymax) + 1; + khi = static_cast(zmax) + 1; if (xmin < 0.0) ilo--; if (ymin < 0.0) jlo--; @@ -893,42 +893,44 @@ void CreateAtoms::add_lattice() // nadd = # of atoms each proc will insert (estimated if subsetflag) int overflow; - MPI_Allreduce(&nlatt_overflow,&overflow,1,MPI_INT,MPI_SUM,world); - if (overflow) - error->all(FLERR,"Create_atoms lattice size overflow on 1 or more procs"); + MPI_Allreduce(&nlatt_overflow, &overflow, 1, MPI_INT, MPI_SUM, world); + if (overflow) error->all(FLERR, "Create_atoms lattice size overflow on 1 or more procs"); bigint nadd; if (subsetflag == NONE) { - if (nprocs == 1) nadd = nlatt; - else nadd = static_cast (LB_FACTOR * nlatt); + if (comm->nprocs == 1) + nadd = nlatt; + else + nadd = static_cast(LB_FACTOR * nlatt); } else { bigint bnlatt = nlatt; bigint bnlattall; - MPI_Allreduce(&bnlatt,&bnlattall,1,MPI_LMP_BIGINT,MPI_SUM,world); - if (subsetflag == RATIO) - nsubset = static_cast (subsetfrac * bnlattall); - if (nsubset > bnlattall) - error->all(FLERR,"Create_atoms subset size > # of lattice sites"); - if (nprocs == 1) nadd = nsubset; - else nadd = static_cast (LB_FACTOR * nsubset/bnlattall * nlatt); + MPI_Allreduce(&bnlatt, &bnlattall, 1, MPI_LMP_BIGINT, MPI_SUM, world); + if (subsetflag == RATIO) nsubset = static_cast(subsetfrac * bnlattall); + if (nsubset > bnlattall) error->all(FLERR, "Create_atoms subset size > # of lattice sites"); + if (comm->nprocs == 1) + nadd = nsubset; + else + nadd = static_cast(LB_FACTOR * nsubset / bnlattall * nlatt); } // allocate atom arrays to size N, rounded up by AtomVec->DELTA bigint nbig = atom->avec->roundup(nadd + atom->nlocal); - int n = static_cast (nbig); + int n = static_cast(nbig); atom->avec->grow(n); // add atoms or molecules // if no subset: add to all lattice sites // if subset: count lattice sites, select random subset, then add - if (subsetflag == NONE) loop_lattice(INSERT); + if (subsetflag == NONE) + loop_lattice(INSERT); else { - memory->create(flag,nlatt,"create_atoms:flag"); - memory->create(next,nlatt,"create_atoms:next"); - ranlatt->select_subset(nsubset,nlatt,flag,next); + memory->create(flag, nlatt, "create_atoms:flag"); + memory->create(next, nlatt, "create_atoms:next"); + ranlatt->select_subset(nsubset, nlatt, flag, next); loop_lattice(INSERT_SELECTED); memory->destroy(flag); memory->destroy(next); @@ -946,9 +948,9 @@ void CreateAtoms::add_lattice() void CreateAtoms::loop_lattice(int action) { - int i,j,k,m; + int i, j, k, m; - const double * const * const basis = domain->lattice->basis; + const double *const *const basis = domain->lattice->basis; nlatt = 0; @@ -957,7 +959,7 @@ void CreateAtoms::loop_lattice(int action) for (i = ilo; i <= ihi; i++) { for (m = 0; m < nbasis; m++) { double *coord; - double x[3],lamda[3]; + double x[3], lamda[3]; x[0] = i + basis[m][0]; x[1] = j + basis[m][1]; @@ -965,27 +967,29 @@ void CreateAtoms::loop_lattice(int action) // convert from lattice coords to box coords - domain->lattice->lattice2box(x[0],x[1],x[2]); + domain->lattice->lattice2box(x[0], x[1], x[2]); // if a region was specified, test if atom is in it - if (style == REGION && - !domain->regions[nregion]->match(x[0],x[1],x[2])) - continue; + if (style == REGION) + if (!region->match(x[0], x[1], x[2])) continue; // if variable test specified, eval variable if (varflag && vartest(x) == 0) continue; + + // test if atom/molecule position is in my subbox if (triclinic) { - domain->x2lamda(x,lamda); + domain->x2lamda(x, lamda); coord = lamda; - } else coord = x; + } else + coord = x; - if (coord[0] < sublo[0] || coord[0] >= subhi[0] || - coord[1] < sublo[1] || coord[1] >= subhi[1] || - coord[2] < sublo[2] || coord[2] >= subhi[2]) continue; + if (coord[0] < sublo[0] || coord[0] >= subhi[0] || coord[1] < sublo[1] || + coord[1] >= subhi[1] || coord[2] < sublo[2] || coord[2] >= subhi[2]) + continue; // this proc owns the lattice site // perform action: add, just count, add if flagged @@ -993,7 +997,7 @@ void CreateAtoms::loop_lattice(int action) if (action == INSERT) { if (mode == ATOM) { - atom->avec->create_atom(basistype[m],x); + atom->avec->create_atom(basistype[m], x); } else { gen_mol_coords(x, quatone); create_mol(); @@ -1002,7 +1006,7 @@ void CreateAtoms::loop_lattice(int action) if (nlatt == MAXSMALLINT) nlatt_overflow = 1; } else if (action == INSERT_SELECTED && flag[nlatt]) { if (mode == ATOM) { - atom->avec->create_atom(basistype[m],x); + atom->avec->create_atom(basistype[m], x); } else { gen_mol_coords(x, quatone); create_mol(); @@ -1086,9 +1090,9 @@ void CreateAtoms::create_mol() int CreateAtoms::vartest(double *x) { - if (xstr) input->variable->internal_set(xvar,x[0]); - if (ystr) input->variable->internal_set(yvar,x[1]); - if (zstr) input->variable->internal_set(zvar,x[2]); + if (xstr) input->variable->internal_set(xvar, x[0]); + if (ystr) input->variable->internal_set(yvar, x[1]); + if (zstr) input->variable->internal_set(zvar, x[2]); double value = input->variable->compute_equal(vvar); diff --git a/src/create_atoms.h b/src/create_atoms.h index 9e7c7dbcf3..059b926615 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -27,11 +27,10 @@ namespace LAMMPS_NS { class CreateAtoms : public Command { public: CreateAtoms(class LAMMPS *); - void command(int, char **); + void command(int, char **) override; private: - int me, nprocs; - int ntype, style, mode, nregion, nbasis, nrandom, seed; + int ntype, style, mode, nbasis, nrandom, seed; int remapflag; int maxtries; int overlapflag; @@ -54,6 +53,7 @@ class CreateAtoms : public Command { int *flag; // flag subset of particles to insert on lattice int *next; + class Region *region; class Molecule *onemol; class RanMars *ranmol; class RanMars *ranlatt; @@ -75,112 +75,3 @@ class CreateAtoms : public Command { #endif #endif - -/* ERROR/WARNING messages: - -E: Create_atoms command before simulation box is defined - -The create_atoms command cannot be used before a read_data, -read_restart, or create_box command. - -E: Cannot create_atoms after reading restart file with per-atom info - -The per-atom info was stored to be used when by a fix that you may -re-define. If you add atoms before re-defining the fix, then there -will not be a correct amount of per-atom info. - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Create_atoms region ID does not exist - -A region ID used in the create_atoms command does not exist. - -E: Invalid basis setting in create_atoms command - -The basis index must be between 1 to N where N is the number of basis -atoms in the lattice. The type index must be between 1 to N where N -is the number of atom types. - -E: Molecule template ID for create_atoms does not exist - -Self-explanatory. - -W: Molecule template for create_atoms has multiple molecules - -The create_atoms command will only create molecules of a single type, -i.e. the first molecule in the template. - -E: Cannot use create_atoms rotate unless single style - -Self-explanatory. - -E: Invalid create_atoms rotation vector for 2d model - -The rotation vector can only have a z component. - -E: Invalid atom type in create_atoms command - -The create_box command specified the range of valid atom types. -An invalid type is being requested. - -E: Create_atoms molecule must have coordinates - -The defined molecule does not specify coordinates. - -E: Create_atoms molecule must have atom types - -The defined molecule does not specify atom types. - -E: Invalid atom type in create_atoms mol command - -The atom types in the defined molecule are added to the value -specified in the create_atoms command, as an offset. The final value -for each atom must be between 1 to N, where N is the number of atom -types. - -E: Create_atoms molecule has atom IDs, but system does not - -The atom_style id command can be used to force atom IDs to be stored. - -E: Incomplete use of variables in create_atoms command - -The var and set options must be used together. - -E: Variable name for create_atoms does not exist - -Self-explanatory. - -E: Variable for create_atoms is invalid style - -The variables must be equal-style variables. - -E: Cannot create atoms with undefined lattice - -Must use the lattice command before using the create_atoms -command. - -E: Too many total atoms - -See the setting for bigint in the src/lmptype.h file. - -E: No overlap of box and region for create_atoms - -Self-explanatory. - -E: Attempting to insert more particles than available lattice points - -Self-explanatory. - -W: Specifying an 'subset' value of '0' is equivalent to no 'subset' keyword - -Self-explanatory. - -E: Exceeded max number of tries in create_atoms - -Self-explanatory. - -*/ From dc605d35eed20c2e2554680681da1bbe57cbd60d Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 25 Apr 2022 13:58:41 -0600 Subject: [PATCH 072/343] Updated ML-IAP package --- src/ML-IAP/mliap_descriptor_snap.cpp | 53 +++++++++++++--------------- src/ML-IAP/mliap_descriptor_snap.h | 4 +-- 2 files changed, 27 insertions(+), 30 deletions(-) diff --git a/src/ML-IAP/mliap_descriptor_snap.cpp b/src/ML-IAP/mliap_descriptor_snap.cpp index 7badf7b641..195eaa07fa 100644 --- a/src/ML-IAP/mliap_descriptor_snap.cpp +++ b/src/ML-IAP/mliap_descriptor_snap.cpp @@ -41,8 +41,8 @@ MLIAPDescriptorSNAP::MLIAPDescriptorSNAP(LAMMPS *_lmp, char *paramfilename) : ML radelem = nullptr; wjelem = nullptr; snaptr = nullptr; - rinnerelem = nullptr; - drinnerelem = nullptr; + sinnerelem = nullptr; + dinnerelem = nullptr; read_paramfile(paramfilename); @@ -59,11 +59,8 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP() memory->destroy(radelem); memory->destroy(wjelem); delete snaptr; - - if (switchinnerflag) { - memory->destroy(rinnerelem); - memory->destroy(drinnerelem); - } + memory->destroy(sinnerelem); + memory->destroy(dinnerelem); } /* ---------------------------------------------------------------------- @@ -94,8 +91,8 @@ void MLIAPDescriptorSNAP::compute_descriptors(class MLIAPData *data) snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5 * (rinnerelem[ielem] + rinnerelem[jelem]); - snaptr->drinnerij[ninside] = 0.5 * (drinnerelem[ielem] + drinnerelem[jelem]); + snaptr->sinnerij[ninside] = 0.5 * (sinnerelem[ielem] + sinnerelem[jelem]); + snaptr->dinnerij[ninside] = 0.5 * (dinnerelem[ielem] + dinnerelem[jelem]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; @@ -150,8 +147,8 @@ void MLIAPDescriptorSNAP::compute_forces(class MLIAPData *data) snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5 * (rinnerelem[ielem] + rinnerelem[jelem]); - snaptr->drinnerij[ninside] = 0.5 * (drinnerelem[ielem] + drinnerelem[jelem]); + snaptr->sinnerij[ninside] = 0.5 * (sinnerelem[ielem] + sinnerelem[jelem]); + snaptr->dinnerij[ninside] = 0.5 * (dinnerelem[ielem] + dinnerelem[jelem]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; @@ -222,8 +219,8 @@ void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData *data) snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5 * (rinnerelem[ielem] + rinnerelem[jelem]); - snaptr->drinnerij[ninside] = 0.5 * (drinnerelem[ielem] + drinnerelem[jelem]); + snaptr->sinnerij[ninside] = 0.5 * (sinnerelem[ielem] + sinnerelem[jelem]); + snaptr->dinnerij[ninside] = 0.5 * (dinnerelem[ielem] + dinnerelem[jelem]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; @@ -292,8 +289,8 @@ void MLIAPDescriptorSNAP::compute_descriptor_gradients(class MLIAPData *data) snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); if (switchinnerflag) { - snaptr->rinnerij[ninside] = 0.5 * (rinnerelem[ielem] + rinnerelem[jelem]); - snaptr->drinnerij[ninside] = 0.5 * (drinnerelem[ielem] + drinnerelem[jelem]); + snaptr->sinnerij[ninside] = 0.5 * (sinnerelem[ielem] + sinnerelem[jelem]); + snaptr->dinnerij[ninside] = 0.5 * (dinnerelem[ielem] + dinnerelem[jelem]); } if (chemflag) snaptr->element[ninside] = jelem; ninside++; @@ -364,8 +361,8 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) // set local input checks - int rinnerflag = 0; - int drinnerflag = 0; + int sinnerflag = 0; + int dinnerflag = 0; for (int i = 0; i < nelements; i++) delete[] elements[i]; delete[] elements; @@ -414,7 +411,7 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) // check for keywords with one value per element if ((keywd == "elems") || (keywd == "radelems") || (keywd == "welems") || - (keywd == "rinnerelems") || (keywd == "drinnerelems")) { + (keywd == "sinnerelems") || (keywd == "dinnerelems")) { if ((nelementsflag == 0) || ((int)words.count() != nelements + 1)) error->all(FLERR, "Incorrect SNAP parameter file"); @@ -433,14 +430,14 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) for (int ielem = 0; ielem < nelements; ielem++) wjelem[ielem] = utils::numeric(FLERR, words.next(), false, lmp); wjelemflag = 1; - } else if (keywd == "rinnerelems") { + } else if (keywd == "sinnerelems") { for (int ielem = 0; ielem < nelements; ielem++) - rinnerelem[ielem] = utils::numeric(FLERR, words.next(), false, lmp); - rinnerflag = 1; - } else if (keywd == "drinnerelems") { + sinnerelem[ielem] = utils::numeric(FLERR, words.next(), false, lmp); + sinnerflag = 1; + } else if (keywd == "dinnerelems") { for (int ielem = 0; ielem < nelements; ielem++) - drinnerelem[ielem] = utils::numeric(FLERR, words.next(), false, lmp); - rinnerflag = 1; + dinnerelem[ielem] = utils::numeric(FLERR, words.next(), false, lmp); + dinnerflag = 1; } } else { @@ -457,8 +454,8 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) elements = new char *[nelements]; memory->create(radelem, nelements, "mliap_snap_descriptor:radelem"); memory->create(wjelem, nelements, "mliap_snap_descriptor:wjelem"); - memory->create(rinnerelem, nelements, "mliap_snap_descriptor:rinner"); - memory->create(drinnerelem, nelements, "mliap_snap_descriptor:drinner"); + memory->create(sinnerelem, nelements, "mliap_snap_descriptor:sinner"); + memory->create(dinnerelem, nelements, "mliap_snap_descriptor:dinner"); nelementsflag = 1; } else if (keywd == "rcutfac") { rcutfac = utils::numeric(FLERR, keyval, false, lmp); @@ -491,10 +488,10 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) !wjelemflag) error->all(FLERR, "Incorrect SNAP parameter file"); - if (switchinnerflag && !(rinnerflag && drinnerflag)) + if (switchinnerflag && !(sinnerflag && dinnerflag)) error->all(FLERR, "Incorrect SNAP parameter file"); - if (!switchinnerflag && (rinnerflag || drinnerflag)) + if (!switchinnerflag && (sinnerflag || dinnerflag)) error->all(FLERR, "Incorrect SNAP parameter file"); // construct cutsq diff --git a/src/ML-IAP/mliap_descriptor_snap.h b/src/ML-IAP/mliap_descriptor_snap.h index 2136eefc5e..b49ff6d2cc 100644 --- a/src/ML-IAP/mliap_descriptor_snap.h +++ b/src/ML-IAP/mliap_descriptor_snap.h @@ -42,8 +42,8 @@ class MLIAPDescriptorSNAP : public MLIAPDescriptor { int switchinnerflag; double rfac0, rmin0; - double* rinnerelem; - double* drinnerelem; + double* sinnerelem; + double* dinnerelem; }; } // namespace LAMMPS_NS From 66b8ab9c6ed5635bf1a72190d6f26facb20e0a62 Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Tue, 26 Apr 2022 07:22:44 +0000 Subject: [PATCH 073/343] Revamped examples --- doc/src/fix_electrode_conp.rst | 59 +- examples/PACKAGES/electrode/README | 27 + .../{check_hybrid => au-aq}/.gitignore | 1 - .../{example/cap.data => au-aq/data.au-aq} | 20 + examples/PACKAGES/electrode/au-aq/in.ffield | 11 + examples/PACKAGES/electrode/au-aq/in.tf | 15 + .../au-aq/log.26Apr2022.au-aq-ffield.g++.1 | 150 + .../au-aq/log.26Apr2022.au-aq-ffield.g++.4 | 151 + .../au-aq/log.26Apr2022.au-aq-tf.g++.1 | 154 + .../au-aq/log.26Apr2022.au-aq-tf.g++.4 | 155 + .../PACKAGES/electrode/au-aq/settings.mod | 29 + .../PACKAGES/electrode/check_amat/.gitignore | 2 - .../electrode/check_amat/charged.settings | 17 - .../PACKAGES/electrode/check_amat/check.py | 12 - .../PACKAGES/electrode/check_amat/check.sh | 20 - .../PACKAGES/electrode/check_amat/onestep.in | 6 - .../PACKAGES/electrode/check_amat/twostep.in | 6 - .../PACKAGES/electrode/check_conq/.gitignore | 2 - .../electrode/check_conq/cgil.settings | 19 - .../PACKAGES/electrode/check_conq/equal.in | 35 - .../electrode/check_conq/equal_intvars.in | 39 - .../electrode/check_conq/p3m3dc.settings | 5 - .../PACKAGES/electrode/check_conq/ramp.in | 31 - .../electrode/check_equalstyle/.gitignore | 2 - .../electrode/check_equalstyle/cap.data | 4766 ----- .../electrode/check_equalstyle/cgil.settings | 19 - .../electrode/check_equalstyle/check.py | 20 - .../electrode/check_equalstyle/check.sh | 22 - .../electrode/check_equalstyle/const.in | 29 - .../electrode/check_equalstyle/equal.in | 31 - .../check_equalstyle/p3m3dc.settings | 5 - .../electrode/check_equalstyle/ramp.in | 31 - .../electrode/check_etypes/.gitignore | 2 - .../PACKAGES/electrode/check_etypes/cap.data | 4766 ----- .../electrode/check_etypes/cgil.settings | 19 - .../PACKAGES/electrode/check_etypes/check.py | 12 - .../PACKAGES/electrode/check_etypes/check.sh | 21 - .../PACKAGES/electrode/check_etypes/etypes.in | 31 - .../electrode/check_etypes/p3m3dc.settings | 5 - .../PACKAGES/electrode/check_etypes/ref.in | 31 - .../electrode/check_ffield/.gitignore | 2 - .../PACKAGES/electrode/check_ffield/cap.data | 4766 ----- .../electrode/check_ffield/cgil.settings | 21 - .../PACKAGES/electrode/check_ffield/check.py | 18 - .../PACKAGES/electrode/check_ffield/check.sh | 22 - .../PACKAGES/electrode/check_ffield/ffield.in | 29 - .../electrode/check_ffield/ffield_flip.in | 29 - .../electrode/check_ffield/p3m.settings | 4 - .../electrode/check_ffield/p3m3dc.settings | 5 - .../PACKAGES/electrode/check_ffield/ref.in | 29 - .../PACKAGES/electrode/check_hybrid/cap.data | 4766 ----- .../electrode/check_hybrid/cgil.settings | 17 - .../PACKAGES/electrode/check_hybrid/coul.in | 32 - .../PACKAGES/electrode/check_hybrid/hybrid.in | 37 - .../PACKAGES/electrode/check_hybrid/lj.in | 36 - .../electrode/check_hybrid/p3m3dc.settings | 5 - .../PACKAGES/electrode/check_hybrid/ref.in | 36 - .../PACKAGES/electrode/check_intel/.gitignore | 2 - .../PACKAGES/electrode/check_intel/cap.data | 4766 ----- .../electrode/check_intel/cgil.settings | 23 - .../PACKAGES/electrode/check_intel/check.py | 12 - .../PACKAGES/electrode/check_intel/check.sh | 17 - .../electrode/check_intel/p3m3dc.settings | 5 - .../PACKAGES/electrode/check_intel/ref.in | 32 - examples/PACKAGES/electrode/example/conp.in | 30 - .../PACKAGES/electrode/example/ew2d.settings | 4 - .../PACKAGES/electrode/example/ew3dc.settings | 4 - .../PACKAGES/electrode/example/mw.settings | 17 - .../electrode/example/p3m3dc.settings | 5 - .../PACKAGES/electrode/graph-il/.gitignore | 1 + .../cap.data => graph-il/data.graph-il} | 27 +- examples/PACKAGES/electrode/graph-il/in.conp | 12 + examples/PACKAGES/electrode/graph-il/in.conq | 18 + examples/PACKAGES/electrode/graph-il/in.conq2 | 35 + .../PACKAGES/electrode/graph-il/in.etypes | 12 + .../PACKAGES/electrode/graph-il/in.ffield | 11 + examples/PACKAGES/electrode/graph-il/in.ramp | 13 + .../PACKAGES/electrode/graph-il/in.thermo | 19 + .../log.26Apr2022.graph-il-conp.g++.1 | 142 + .../log.26Apr2022.graph-il-conp.g++.4 | 143 + .../log.26Apr2022.graph-il-conq.g++.1 | 153 + .../log.26Apr2022.graph-il-conq.g++.4 | 154 + .../log.26Apr2022.graph-il-conq2.g++.1 | 170 + .../log.26Apr2022.graph-il-conq2.g++.4 | 171 + .../log.26Apr2022.graph-il-etypes.g++.1 | 147 + .../log.26Apr2022.graph-il-etypes.g++.4 | 148 + .../log.26Apr2022.graph-il-ffield.g++.1 | 146 + .../log.26Apr2022.graph-il-ffield.g++.4 | 147 + .../log.26Apr2022.graph-il-ramp.g++.1 | 148 + .../log.26Apr2022.graph-il-ramp.g++.4 | 149 + .../log.26Apr2022.graph-il-thermo.g++.1 | 154 + .../log.26Apr2022.graph-il-thermo.g++.4 | 155 + .../PACKAGES/electrode/graph-il/settings.mod | 27 + examples/PACKAGES/electrode/planar/.gitignore | 1 + .../charged.data => planar/data.au-vac} | 0 .../electrode/planar/in.planar-ewald-ew2d | 14 + .../electrode/planar/in.planar-ewald-ew3dc | 14 + .../electrode/planar/in.planar-ewald-ffield | 13 + .../electrode/planar/in.planar-pppm-ew3dc | 15 + .../electrode/planar/in.planar-pppm-ffield | 13 + .../log.26Apr2022.planar-ewald-ew2d.g++.1 | 139 + .../log.26Apr2022.planar-ewald-ew2d.g++.4 | 140 + .../log.26Apr2022.planar-ewald-ew3dc.g++.1 | 139 + .../log.26Apr2022.planar-ewald-ew3dc.g++.4 | 140 + .../log.26Apr2022.planar-ewald-ffield.g++.1 | 138 + .../log.26Apr2022.planar-ewald-ffield.g++.4 | 139 + .../log.26Apr2022.planar-pppm-ew3dc.g++.1 | 143 + .../log.26Apr2022.planar-pppm-ew3dc.g++.4 | 144 + .../log.26Apr2022.planar-pppm-ffield.g++.1 | 141 + .../log.26Apr2022.planar-pppm-ffield.g++.4 | 142 + .../PACKAGES/electrode/planar/settings.mod | 35 + examples/PACKAGES/electrode/planar/test.sh | 17 + .../electrode/test_cgil_2d3d/.gitignore | 4 - .../electrode/test_cgil_2d3d/cap.data | 4766 ----- .../electrode/test_cgil_2d3d/cgil.settings | 19 - .../PACKAGES/electrode/test_cgil_2d3d/conp.in | 34 - .../electrode/test_cgil_2d3d/ew2d.settings | 4 - .../electrode/test_cgil_2d3d/ew3dc.settings | 4 - .../electrode/test_cgil_2d3d/p3m3dc.settings | 5 - .../electrode/test_cgil_2d3d/runtests.sh | 10 - examples/PACKAGES/electrode/thermo/.gitignore | 7 - .../electrode/thermo/conp/control.inp | 131 - .../electrode/thermo/flat/control.inp | 260 - .../PACKAGES/electrode/thermo/potential.inp | 27 - examples/PACKAGES/electrode/thermo/rng.py | 7 - examples/PACKAGES/electrode/thermo/sample.inp | 14853 ---------------- .../electrode/thermo/thermo/control.inp | 131 - .../electrode/thoams-fermi/.gitignore | 3 - .../electrode/thoams-fermi/charged.data | 600 - .../electrode/thoams-fermi/charged.settings | 19 - .../PACKAGES/electrode/thoams-fermi/tf.in | 10 - src/ELECTRODE/electrode_kspace.h | 2 +- src/ELECTRODE/electrode_matrix.cpp | 8 +- src/ELECTRODE/electrode_matrix.h | 2 +- src/ELECTRODE/electrode_vector.cpp | 14 +- src/ELECTRODE/electrode_vector.h | 5 +- src/ELECTRODE/ewald_electrode.cpp | 2 +- src/ELECTRODE/ewald_electrode.h | 2 +- src/ELECTRODE/fix_electrode_conp.cpp | 14 +- src/ELECTRODE/pppm_electrode.cpp | 26 +- src/ELECTRODE/pppm_electrode.h | 6 +- src/INTEL/pppm_electrode_intel.cpp | 29 +- src/INTEL/pppm_electrode_intel.h | 12 +- 143 files changed, 4659 insertions(+), 45735 deletions(-) create mode 100644 examples/PACKAGES/electrode/README rename examples/PACKAGES/electrode/{check_hybrid => au-aq}/.gitignore (66%) rename examples/PACKAGES/electrode/{example/cap.data => au-aq/data.au-aq} (99%) create mode 100644 examples/PACKAGES/electrode/au-aq/in.ffield create mode 100644 examples/PACKAGES/electrode/au-aq/in.tf create mode 100644 examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.1 create mode 100644 examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.4 create mode 100644 examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.1 create mode 100644 examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.4 create mode 100644 examples/PACKAGES/electrode/au-aq/settings.mod delete mode 100644 examples/PACKAGES/electrode/check_amat/.gitignore delete mode 100644 examples/PACKAGES/electrode/check_amat/charged.settings delete mode 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examples/PACKAGES/electrode/graph-il/.gitignore rename examples/PACKAGES/electrode/{check_conq/cap.data => graph-il/data.graph-il} (99%) create mode 100644 examples/PACKAGES/electrode/graph-il/in.conp create mode 100644 examples/PACKAGES/electrode/graph-il/in.conq create mode 100644 examples/PACKAGES/electrode/graph-il/in.conq2 create mode 100644 examples/PACKAGES/electrode/graph-il/in.etypes create mode 100644 examples/PACKAGES/electrode/graph-il/in.ffield create mode 100644 examples/PACKAGES/electrode/graph-il/in.ramp create mode 100644 examples/PACKAGES/electrode/graph-il/in.thermo create mode 100644 examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.1 create mode 100644 examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.4 create mode 100644 examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.1 create mode 100644 examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.4 create mode 100644 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a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst index 86da901b23..eb663eb395 100644 --- a/doc/src/fix_electrode_conp.rst +++ b/doc/src/fix_electrode_conp.rst @@ -112,7 +112,8 @@ moderate mesh size but requires more memory. kspace_modify amat onestep/twostep -The *fix_modify tf* option allows to specify Thomas-Fermi parameters (:ref:`Scalfi `) for each atom type. +The *fix_modify tf* option enables the Thomas-Fermi metallicity model +(:ref:`Scalfi `) and allows parameters to be set for each atom type. .. code-block:: LAMMPS @@ -121,13 +122,67 @@ The *fix_modify tf* option allows to specify Thomas-Fermi parameters (:ref:`Scal If this option is used parameters must be set for all atom types of the electrode. +The *fix_modify timer* option turns on (off) additional timer outputs in the log +file, for code developers to track optimization. + +.. code-block:: LAMMPS + + fix_modify ID timer on/off + +The *fix_modify set* options allow calculated quantities to be accessed via +internal variables. Currently four types of quantities can be accessed: + +.. code-block:: LAMMPS + + fix-modify ID set v group-ID variablename + fix-modify ID set qsb group-ID variablename + fix-modify ID set mc group-ID1 group-ID2 variablename + fix-modify ID set me group-ID1 group-ID2 variablename + +One use case is to output the potential that is internally calculated and +applied to each electrode group by *fix electrode/conq* or *fix electrode/thermo*. +For that case the *v* option makes *fix electrode* update the variable +*variablename* with the potential applied to group *group-ID*, where *group-ID* +must be a group whose charges are updated by *fix electrode* and *variablename* +must be an internal-style variable: + +.. code-block:: LAMMPS + + fix conq bot electrode/conq -1.0 1.979 couple top 1.0 + variable vbot internal 0.0 + fix_modify conq set v bot vbot + +The *qsb* option similarly outputs the total updated charge of the group if its +potential were 0.0V. The *mc* option requires two *group-IDs*, and outputs the +entry \{*group-ID1*, *group-ID2*\} of the (symmetric) *macro-capacitance* matrix +(MC) which relates the electrodes' applied potentials (V), total charges (Q), and +total charges at 0.0 V (Qsb): + +.. math:: + + \mathbf{Q} = \mathbf{Q}_{SB} + \mathbf{MC} \cdot \mathbf{V} + +Lastly, the *me* option also requires two *group-IDs* and outputs the entry +\{*group-ID1*, *group-ID2*\} of the *macro-elastance* matrix, which is the +inverse of the macro-capacitance matrix. (As the names denote, the +macro-capacitance matrix gives electrode charges from potentials, and the +macro-elastance matrix gives electrode potentials from charges). + .. warning:: Positions of electrode particles have to be immobilized at all times. The parallelization for the fix works best if electrode atoms are evenly distributed across processors. For a system with two electrodes at the bottom -and top of the cell this can be achieved with *processors * * 2*. +and top of the cell this can be achieved with *processors * * 2*, or with the +line + +.. code-block:: LAMMPS + + if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +which avoids an error if the script is run on an odd number of processors (such +as on just one processor for testing). ---------- diff --git a/examples/PACKAGES/electrode/README b/examples/PACKAGES/electrode/README new file mode 100644 index 0000000000..652194670b --- /dev/null +++ b/examples/PACKAGES/electrode/README @@ -0,0 +1,27 @@ +These examples demonstrate the use of the ELECTRODE package for constant potential molecular dynamics. + +planar/ + au-vac.data -- gold electrodes with vacuum + in.planar* -- comparison of gold electrodes with vacuum to theoretical capacitance of planar capacitor + -- 5x, further labeled by long-range solver (ewald / pppm) and boundary correction (ew2d / ew3dc / ffield) + -- the pppm-ew2d combination would not give correct results and will throw an error if selected + test.sh -- run all in.planar files and check charge at 1.2V and %difference from theoretical (last column) + +graph-il/ + graph-il.data -- graphene electrodes with electrolyte (coarse-grained BMIm-PF6) + in.conp -- reference run at constant potential + in.etypes -- type-based smart neighborlists + in.ffield -- finite field method with fully periodic cell + in.ramp -- equal-style ramping potential difference + in.conq -- constrained electrode total charges + in.conq2 -- constrained electrode total charges via dynamically-set potentials + in.thermo -- thermalize electrolyte with thermopotentiostat instead of NVT + +au-aq/ + au-aq.data -- gold electrodes with electrolyte (SPC water + NaCl) + in.ffield -- finite field method with fully periodic cell + in.tf -- Thomas-Fermi metallicity model with more delocalized charges + +# future work: + # in.cylinder -- comparison of carbon nanotube to theoretical induced charge for charge near circular conductor + diff --git a/examples/PACKAGES/electrode/check_hybrid/.gitignore b/examples/PACKAGES/electrode/au-aq/.gitignore similarity index 66% rename from examples/PACKAGES/electrode/check_hybrid/.gitignore rename to examples/PACKAGES/electrode/au-aq/.gitignore index b153911d08..8ee8bfa0f2 100644 --- a/examples/PACKAGES/electrode/check_hybrid/.gitignore +++ b/examples/PACKAGES/electrode/au-aq/.gitignore @@ -1,2 +1 @@ -*.csv log.lammps* diff --git a/examples/PACKAGES/electrode/example/cap.data b/examples/PACKAGES/electrode/au-aq/data.au-aq similarity index 99% rename from examples/PACKAGES/electrode/example/cap.data rename to examples/PACKAGES/electrode/au-aq/data.au-aq index 35c96bac6a..0ef0834d82 100644 --- a/examples/PACKAGES/electrode/example/cap.data +++ b/examples/PACKAGES/electrode/au-aq/data.au-aq @@ -21,6 +21,26 @@ Masses 6 196.966553 # Au1 7 196.966553 # Au2 +Pair Coeffs # lj/cut/coul/long + +1 0.15540152963671128 3.166 # O / SPC +2 0.0 0.0 # H1 / SPC +3 0.0 0.0 # H2 / SPC +4 0.09999999999999999 2.584 # Na +5 0.09999999999999999 4.401 # Cl +6 5.29 2.951 # Au1 +7 5.29 2.951 # Au2 + +Bond Coeffs # harmonic + +1 450 0.9999965664194801 +2 450 0.9999965664194801 + +Angle Coeffs # harmonic + +1 55 109.46937551578806 + + Atoms # full 1 1 4 1.0 7.888691126451055e-01 4.808873587891468e-01 6.184365012625710e+01 0 0 0 # Na diff --git a/examples/PACKAGES/electrode/au-aq/in.ffield b/examples/PACKAGES/electrode/au-aq/in.ffield new file mode 100644 index 0000000000..094fc39144 --- /dev/null +++ b/examples/PACKAGES/electrode/au-aq/in.ffield @@ -0,0 +1,11 @@ +# electrodes with constant potential using finite field +# for z-periodic gold-saline electrochemical cell + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes + +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot +run 500 diff --git a/examples/PACKAGES/electrode/au-aq/in.tf b/examples/PACKAGES/electrode/au-aq/in.tf new file mode 100644 index 0000000000..d73efd10fc --- /dev/null +++ b/examples/PACKAGES/electrode/au-aq/in.tf @@ -0,0 +1,15 @@ +# electrodes with constant potential using finite field +# for z-periodic gold-saline electrochemical cell +# using Thomas-Fermi metallicity model: electrode q and qz will be +# smaller because of more delocalized charge + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes + +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +fix_modify conp tf 6 1.0 18.1715745 +fix_modify conp tf 7 1.0 18.1715745 + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot +run 500 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.1 b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.1 new file mode 100644 index 0000000000..76e15ebe53 --- /dev/null +++ b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.1 @@ -0,0 +1,150 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential using finite field +# for z-periodic gold-saline electrochemical cell + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 15 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 + +read_data "data.au-aq" +Reading data file ... + orthogonal box = (0 0 0) to (36.629993 36.629993 107.95213) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9798 atoms + reading velocities ... + 9798 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4320 bonds + reading angles ... + 2160 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.051 seconds + +group bot type 6 +1620 atoms in group bot +group top type 7 +1620 atoms in group top + +group SPC type 1 2 3 +6480 atoms in group SPC +group electrolyte type 1 2 3 4 5 +6558 atoms in group electrolyte + +fix nvt electrolyte nvt temp 298.0 298.0 241 +fix shake SPC shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 2160 = # of frozen angles + find clusters CPU = 0.002 seconds + +variable q atom q +variable qz atom q*(z-lz/2) +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qztop top reduce sum v_qz +compute qzbot bot reduce sum v_qz +compute ctemp electrolyte temp + + +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +3240 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24017705 + grid = 54 54 120 + stencil order = 5 + estimated absolute RMS force accuracy = 3.6312561e-05 + estimated relative force accuracy = 1.093542e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 472567 349920 + generated 21 of 21 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 = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 5 5 13 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 194.6 | 194.6 | 194.6 Mbytes + Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot + 0 171.61215 298.06731 -39212.819 -35306.164 4.1391573 -4.1391573 78.718381 131.56372 + 50 147.03139 255.37383 -39870.139 -36523.051 4.1312167 -4.1312167 78.563872 131.30255 + 100 149.89027 260.33932 -39878.859 -36466.689 4.0217834 -4.0217834 76.482548 127.82573 + 150 151.7382 263.54893 -39873.178 -36418.942 4.0469977 -4.0469977 76.967548 128.59855 + 200 151.7508 263.57081 -39827.015 -36372.492 4.1830375 -4.1830375 79.554159 132.93925 + 250 152.61146 265.06566 -39791.293 -36317.177 4.1835865 -4.1835865 79.56665 132.97185 + 300 153.51486 266.63475 -39751.841 -36257.16 4.1571861 -4.1571861 79.061431 132.12905 + 350 156.35115 271.561 -39754.955 -36195.708 4.3498059 -4.3498059 82.720202 138.28678 + 400 156.26118 271.40474 -39690.781 -36133.582 4.3444079 -4.3444079 82.619396 138.11873 + 450 158.54164 275.36558 -39681.083 -36071.97 4.2020488 -4.2020488 79.912674 133.55185 + 500 161.40138 280.33258 -39684.185 -36009.972 4.3021924 -4.3021924 81.807527 136.7464 +Loop time of 246.197 on 1 procs for 500 steps with 9798 atoms + +Performance: 0.175 ns/day, 136.776 hours/ns, 2.031 timesteps/s +356.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 105.64 | 105.64 | 105.64 | 0.0 | 42.91 +Bond | 0.0010592 | 0.0010592 | 0.0010592 | 0.0 | 0.00 +Kspace | 37.643 | 37.643 | 37.643 | 0.0 | 15.29 +Neigh | 5.8827 | 5.8827 | 5.8827 | 0.0 | 2.39 +Comm | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.07 +Output | 0.0055762 | 0.0055762 | 0.0055762 | 0.0 | 0.00 +Modify | 96.78 | 96.78 | 96.78 | 0.0 | 39.31 +Other | | 0.06346 | | | 0.03 + +Nlocal: 9798 ave 9798 max 9798 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 31695 ave 31695 max 31695 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8.25614e+06 ave 8.25614e+06 max 8.25614e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8256142 +Ave neighs/atom = 842.63544 +Ave special neighs/atom = 1.3227189 +Neighbor list builds = 22 +Dangerous builds = 0 +Total wall time: 0:19:39 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.4 b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.4 new file mode 100644 index 0000000000..685a71eb74 --- /dev/null +++ b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-ffield.g++.4 @@ -0,0 +1,151 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential using finite field +# for z-periodic gold-saline electrochemical cell + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 15 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 + +read_data "data.au-aq" +Reading data file ... + orthogonal box = (0 0 0) to (36.629993 36.629993 107.95213) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 9798 atoms + reading velocities ... + 9798 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4320 bonds + reading angles ... + 2160 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.149 seconds + +group bot type 6 +1620 atoms in group bot +group top type 7 +1620 atoms in group top + +group SPC type 1 2 3 +6480 atoms in group SPC +group electrolyte type 1 2 3 4 5 +6558 atoms in group electrolyte + +fix nvt electrolyte nvt temp 298.0 298.0 241 +fix shake SPC shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 2160 = # of frozen angles + find clusters CPU = 0.003 seconds + +variable q atom q +variable qz atom q*(z-lz/2) +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qztop top reduce sum v_qz +compute qzbot bot reduce sum v_qz +compute ctemp electrolyte temp + + +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +3240 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24017705 + grid = 54 54 120 + stencil order = 5 + estimated absolute RMS force accuracy = 3.6312561e-05 + estimated relative force accuracy = 1.093542e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 138958 87480 + generated 21 of 21 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 = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 5 5 13 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 118.1 | 120.6 | 123.1 Mbytes + Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot + 0 171.61215 298.06731 -39212.819 -35306.164 4.1391573 -4.1391573 78.718381 131.56372 + 50 147.03139 255.37383 -39870.139 -36523.051 4.1312167 -4.1312167 78.563872 131.30255 + 100 149.89027 260.33932 -39878.859 -36466.689 4.0217834 -4.0217834 76.482548 127.82573 + 150 151.7382 263.54893 -39873.178 -36418.942 4.0469977 -4.0469977 76.967548 128.59855 + 200 151.7508 263.57081 -39827.015 -36372.492 4.1830375 -4.1830375 79.554159 132.93925 + 250 152.61146 265.06566 -39791.293 -36317.177 4.1835865 -4.1835865 79.56665 132.97185 + 300 153.51486 266.63475 -39751.841 -36257.16 4.1571861 -4.1571861 79.061431 132.12905 + 350 156.35115 271.561 -39754.955 -36195.708 4.3498059 -4.3498059 82.7202 138.28678 + 400 156.26118 271.40474 -39690.781 -36133.582 4.3444079 -4.3444079 82.619398 138.11873 + 450 158.54163 275.36558 -39681.083 -36071.97 4.2020488 -4.2020488 79.912675 133.55185 + 500 161.40138 280.33257 -39684.185 -36009.972 4.3021924 -4.3021924 81.807527 136.7464 +Loop time of 111.902 on 4 procs for 500 steps with 9798 atoms + +Performance: 0.386 ns/day, 62.168 hours/ns, 4.468 timesteps/s +97.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.816 | 31.136 | 40.866 | 166.5 | 27.82 +Bond | 0.00073413 | 0.00080346 | 0.00084203 | 0.0 | 0.00 +Kspace | 29.546 | 39.137 | 48.326 | 146.4 | 34.97 +Neigh | 2.5867 | 2.5872 | 2.5877 | 0.0 | 2.31 +Comm | 0.33289 | 0.33603 | 0.33791 | 0.3 | 0.30 +Output | 0.0022537 | 0.0030028 | 0.005192 | 2.3 | 0.00 +Modify | 38.498 | 38.635 | 38.77 | 2.2 | 34.53 +Other | | 0.06679 | | | 0.06 + +Nlocal: 2449.5 ave 2908 max 2012 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19345.5 ave 20244 max 18492 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 2.06404e+06 ave 2.7528e+06 max 1.40672e+06 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 8256142 +Ave neighs/atom = 842.63544 +Ave special neighs/atom = 1.3227189 +Neighbor list builds = 22 +Dangerous builds = 0 +Total wall time: 0:07:48 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.1 b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.1 new file mode 100644 index 0000000000..316e092c55 --- /dev/null +++ b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential using finite field +# for z-periodic gold-saline electrochemical cell +# using Thomas-Fermi metallicity model: electrode q and qz will be +# smaller because of more delocalized charge + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 15 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 + +read_data "data.au-aq" +Reading data file ... + orthogonal box = (0 0 0) to (36.629993 36.629993 107.95213) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9798 atoms + reading velocities ... + 9798 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4320 bonds + reading angles ... + 2160 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.010 seconds + read_data CPU = 0.115 seconds + +group bot type 6 +1620 atoms in group bot +group top type 7 +1620 atoms in group top + +group SPC type 1 2 3 +6480 atoms in group SPC +group electrolyte type 1 2 3 4 5 +6558 atoms in group electrolyte + +fix nvt electrolyte nvt temp 298.0 298.0 241 +fix shake SPC shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 2160 = # of frozen angles + find clusters CPU = 0.010 seconds + +variable q atom q +variable qz atom q*(z-lz/2) +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qztop top reduce sum v_qz +compute qzbot bot reduce sum v_qz +compute ctemp electrolyte temp + + +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +3240 atoms in group conp_group +fix_modify conp tf 6 1.0 18.1715745 +fix_modify conp tf 7 1.0 18.1715745 + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24017705 + grid = 54 54 120 + stencil order = 5 + estimated absolute RMS force accuracy = 3.6312561e-05 + estimated relative force accuracy = 1.093542e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 472567 349920 + generated 21 of 21 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 = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 5 5 13 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 194.6 | 194.6 | 194.6 Mbytes + Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot + 0 171.61215 298.06731 -39190.106 -35283.45 4.0804484 -4.0804484 79.075127 131.20697 + 50 147.14308 255.56782 -39849.964 -36500.334 3.9990346 -3.9990346 77.497181 128.57759 + 100 149.94935 260.44194 -39857.533 -36444.019 3.8613914 -3.8613914 74.82985 124.15315 + 150 151.95924 263.93285 -39855.567 -36396.299 3.8677064 -3.8677064 74.957279 124.33201 + 200 151.66737 263.42591 -39802.585 -36349.961 3.99842 -3.99842 77.491015 128.54496 + 250 152.36874 264.64408 -39763.306 -36294.716 3.9925863 -3.9925863 77.379445 128.37226 + 300 153.83916 267.19802 -39737.075 -36235.012 3.94995 -3.94995 76.553896 127.00395 + 350 155.88897 270.75827 -39722.265 -36173.539 4.0598524 -4.0598524 78.679643 130.5394 + 400 156.51993 271.85415 -39674.759 -36111.669 4.1312899 -4.1312899 80.060369 132.83599 + 450 160.21339 278.26919 -39697.962 -36050.793 3.9068098 -3.9068098 75.713484 125.59216 + 500 161.63639 280.74075 -39669.412 -35989.849 3.9261656 -3.9261656 76.0806 126.22255 +Loop time of 280.183 on 1 procs for 500 steps with 9798 atoms + +Performance: 0.154 ns/day, 155.657 hours/ns, 1.785 timesteps/s +341.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 119.69 | 119.69 | 119.69 | 0.0 | 42.72 +Bond | 0.0010952 | 0.0010952 | 0.0010952 | 0.0 | 0.00 +Kspace | 42.137 | 42.137 | 42.137 | 0.0 | 15.04 +Neigh | 6.5403 | 6.5403 | 6.5403 | 0.0 | 2.33 +Comm | 0.19411 | 0.19411 | 0.19411 | 0.0 | 0.07 +Output | 0.0053644 | 0.0053644 | 0.0053644 | 0.0 | 0.00 +Modify | 111.54 | 111.54 | 111.54 | 0.0 | 39.81 +Other | | 0.07244 | | | 0.03 + +Nlocal: 9798 ave 9798 max 9798 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 31718 ave 31718 max 31718 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8.25685e+06 ave 8.25685e+06 max 8.25685e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8256852 +Ave neighs/atom = 842.7079 +Ave special neighs/atom = 1.3227189 +Neighbor list builds = 23 +Dangerous builds = 0 +Total wall time: 0:21:11 diff --git a/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.4 b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.4 new file mode 100644 index 0000000000..450a6c1fda --- /dev/null +++ b/examples/PACKAGES/electrode/au-aq/log.26Apr2022.au-aq-tf.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential using finite field +# for z-periodic gold-saline electrochemical cell +# using Thomas-Fermi metallicity model: electrode q and qz will be +# smaller because of more delocalized charge + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 15 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 + +read_data "data.au-aq" +Reading data file ... + orthogonal box = (0 0 0) to (36.629993 36.629993 107.95213) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 9798 atoms + reading velocities ... + 9798 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4320 bonds + reading angles ... + 2160 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.091 seconds + +group bot type 6 +1620 atoms in group bot +group top type 7 +1620 atoms in group top + +group SPC type 1 2 3 +6480 atoms in group SPC +group electrolyte type 1 2 3 4 5 +6558 atoms in group electrolyte + +fix nvt electrolyte nvt temp 298.0 298.0 241 +fix shake SPC shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 2160 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +variable qz atom q*(z-lz/2) +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qztop top reduce sum v_qz +compute qzbot bot reduce sum v_qz +compute ctemp electrolyte temp + + +fix conp bot electrode/conp -1.0 1.805132 couple top 1.0 symm on ffield yes etypes 6*7 +3240 atoms in group conp_group +fix_modify conp tf 6 1.0 18.1715745 +fix_modify conp tf 7 1.0 18.1715745 + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qtop c_qbot c_qztop c_qzbot +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.24017705 + grid = 54 54 120 + stencil order = 5 + estimated absolute RMS force accuracy = 3.6312561e-05 + estimated relative force accuracy = 1.093542e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 138958 87480 + generated 21 of 21 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 = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 5 5 13 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 118.1 | 120.6 | 123.1 Mbytes + Step Temp c_ctemp E_pair TotEng c_qtop c_qbot c_qztop c_qzbot + 0 171.61215 298.06731 -39190.106 -35283.45 4.0804484 -4.0804484 79.075127 131.20697 + 50 147.14308 255.56782 -39849.964 -36500.334 3.9990346 -3.9990346 77.497181 128.57759 + 100 149.94935 260.44194 -39857.533 -36444.019 3.8613914 -3.8613914 74.82985 124.15315 + 150 151.95924 263.93285 -39855.567 -36396.299 3.8677064 -3.8677064 74.957279 124.33201 + 200 151.66737 263.42591 -39802.585 -36349.961 3.99842 -3.99842 77.491015 128.54496 + 250 152.36874 264.64408 -39763.306 -36294.716 3.9925863 -3.9925863 77.379445 128.37226 + 300 153.83916 267.19802 -39737.075 -36235.012 3.94995 -3.94995 76.553896 127.00395 + 350 155.88897 270.75827 -39722.265 -36173.539 4.0598524 -4.0598524 78.679643 130.5394 + 400 156.51993 271.85415 -39674.759 -36111.669 4.1312899 -4.1312899 80.060369 132.83599 + 450 160.21339 278.26919 -39697.962 -36050.793 3.9068098 -3.9068098 75.713485 125.59216 + 500 161.63639 280.74075 -39669.412 -35989.849 3.9261654 -3.9261654 76.080597 126.22255 +Loop time of 110.716 on 4 procs for 500 steps with 9798 atoms + +Performance: 0.390 ns/day, 61.509 hours/ns, 4.516 timesteps/s +97.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.17 | 30.449 | 39.65 | 164.9 | 27.50 +Bond | 0.0007313 | 0.00077537 | 0.00081477 | 0.0 | 0.00 +Kspace | 29.854 | 38.911 | 48.058 | 143.8 | 35.14 +Neigh | 2.7206 | 2.7213 | 2.722 | 0.0 | 2.46 +Comm | 0.33023 | 0.33225 | 0.33384 | 0.2 | 0.30 +Output | 0.0024528 | 0.0027565 | 0.0035754 | 0.9 | 0.00 +Modify | 38.091 | 38.233 | 38.365 | 2.1 | 34.53 +Other | | 0.06636 | | | 0.06 + +Nlocal: 2449.5 ave 2908 max 2017 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19351.2 ave 20266 max 18479 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 2.06421e+06 ave 2.7551e+06 max 1.40237e+06 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 8256853 +Ave neighs/atom = 842.708 +Ave special neighs/atom = 1.3227189 +Neighbor list builds = 23 +Dangerous builds = 0 +Total wall time: 0:08:22 diff --git a/examples/PACKAGES/electrode/au-aq/settings.mod b/examples/PACKAGES/electrode/au-aq/settings.mod new file mode 100644 index 0000000000..c28ba3d1a8 --- /dev/null +++ b/examples/PACKAGES/electrode/au-aq/settings.mod @@ -0,0 +1,29 @@ +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 15 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 + +read_data "data.au-aq" + +group bot type 6 +group top type 7 + +group SPC type 1 2 3 +group electrolyte type 1 2 3 4 5 + +fix nvt electrolyte nvt temp 298.0 298.0 241 +fix shake SPC shake 1e-4 20 0 b 1 2 a 1 + +variable q atom q +variable qz atom q*(z-lz/2) +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute qztop top reduce sum v_qz +compute qzbot bot reduce sum v_qz +compute ctemp electrolyte temp + diff --git a/examples/PACKAGES/electrode/check_amat/.gitignore b/examples/PACKAGES/electrode/check_amat/.gitignore deleted file mode 100644 index 0162e488bf..0000000000 --- a/examples/PACKAGES/electrode/check_amat/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -*.csv -log.lammps_* diff --git a/examples/PACKAGES/electrode/check_amat/charged.settings b/examples/PACKAGES/electrode/check_amat/charged.settings deleted file mode 100644 index 1f7e5251e2..0000000000 --- a/examples/PACKAGES/electrode/check_amat/charged.settings +++ /dev/null @@ -1,17 +0,0 @@ -atom_style full -units real -kspace_style pppm/electrode 1.0e-8 -kspace_modify gewald 0.231 -kspace_modify mesh 8 8 16 -kspace_modify order 5 - -boundary p p f -kspace_modify slab 3.0 -pair_style lj/cut/coul/long 12 12 -processors * * 1 - - -read_data "charged.data" - -group ele type 1 2 -pair_coeff * * 0.0 0.0 diff --git a/examples/PACKAGES/electrode/check_amat/check.py b/examples/PACKAGES/electrode/check_amat/check.py deleted file mode 100755 index 31c23ca1c6..0000000000 --- a/examples/PACKAGES/electrode/check_amat/check.py +++ /dev/null @@ -1,12 +0,0 @@ -#!/bin/python3 - -import numpy as np - -onestep = np.loadtxt("onestep.csv", skiprows=1) -twostep = np.loadtxt("twostep.csv", skiprows=1) - -for matrix in [onestep, twostep]: - assert matrix.shape == (288, 288), matrix.shape - -diff = abs(np.sum(onestep - twostep)) -assert diff < 1e-11, diff diff --git a/examples/PACKAGES/electrode/check_amat/check.sh b/examples/PACKAGES/electrode/check_amat/check.sh deleted file mode 100755 index 12fe43b039..0000000000 --- a/examples/PACKAGES/electrode/check_amat/check.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -e - -lmpbin=$1 -if [ ! -f $lmpbin ]; then - echo "LAMMPS binary '$lmpbin' is not a file" - exit 1 -fi - - -rm -f *.csv -$lmpbin < onestep.in > /dev/null -$lmpbin < twostep.in > /dev/null -for matrix in twostep.csv onestep.csv; do - if [ ! -f $matrix ]; then - echo "$matrix missing after running LAMMPS" - exit 1 - fi -done -python3 check.py -rm *.csv log.lammps diff --git a/examples/PACKAGES/electrode/check_amat/onestep.in b/examples/PACKAGES/electrode/check_amat/onestep.in deleted file mode 100644 index d14f1e6b7b..0000000000 --- a/examples/PACKAGES/electrode/check_amat/onestep.in +++ /dev/null @@ -1,6 +0,0 @@ -include charged.settings - -kspace_modify amat onestep - -fix fxupdate ele electrode/conp 0.0 1.805 write_mat onestep.csv -run 0 diff --git a/examples/PACKAGES/electrode/check_amat/twostep.in b/examples/PACKAGES/electrode/check_amat/twostep.in deleted file mode 100644 index 981beffdc0..0000000000 --- a/examples/PACKAGES/electrode/check_amat/twostep.in +++ /dev/null @@ -1,6 +0,0 @@ -include charged.settings - -kspace_modify amat twostep - -fix fxupdate ele electrode/conp 0.0 1.805 write_mat twostep.csv -run 0 diff --git a/examples/PACKAGES/electrode/check_conq/.gitignore b/examples/PACKAGES/electrode/check_conq/.gitignore deleted file mode 100644 index 69c2c775ff..0000000000 --- a/examples/PACKAGES/electrode/check_conq/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -log* -*csv diff --git a/examples/PACKAGES/electrode/check_conq/cgil.settings b/examples/PACKAGES/electrode/check_conq/cgil.settings deleted file mode 100644 index d7c5d4c7f4..0000000000 --- a/examples/PACKAGES/electrode/check_conq/cgil.settings +++ /dev/null @@ -1,19 +0,0 @@ -#Roy-Maroncelli BMI-PF6 + carbon -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -bond_coeff 1 200 2.7076 -bond_coeff 2 200 3.8213 -angle_coeff 1 200 116.035 - -group BMI type 1 2 3 -fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 - -group bot molecule 641 -group top molecule 642 -group ele union bot top -group electrolyte type 1 2 3 4 diff --git a/examples/PACKAGES/electrode/check_conq/equal.in b/examples/PACKAGES/electrode/check_conq/equal.in deleted file mode 100644 index 443293f4dc..0000000000 --- a/examples/PACKAGES/electrode/check_conq/equal.in +++ /dev/null @@ -1,35 +0,0 @@ -variable tag string equal -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable qtop equal 1.0 -variable qbot equal -v_qtop -variable vbot internal 0.0 -variable vtop internal 0.0 -fix fxupdate bot electrode/conq v_qbot 1.979 couple top v_qtop symm on -fix_modify fxupdate set v bot vbot -fix_modify fxupdate set v top vtop -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e) $(v_vbot:%20.15e) $(v_vtop:%20.15e)" file ${tag}.csv screen no title "#Fix electrode conq test setting = equal" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall v_vbot v_vtop -run 50 diff --git a/examples/PACKAGES/electrode/check_conq/equal_intvars.in b/examples/PACKAGES/electrode/check_conq/equal_intvars.in deleted file mode 100644 index c63d4e9105..0000000000 --- a/examples/PACKAGES/electrode/check_conq/equal_intvars.in +++ /dev/null @@ -1,39 +0,0 @@ -variable tag string equal_intvars -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable qtop equal 1.0 -variable qbot equal -v_qtop - -variable qsb_bot internal 0.0 -variable me00 internal 0.0 -variable vbot equal v_me00*(v_qbot-v_qsb_bot) -variable vtop equal -v_vbot - -fix fxupdate bot electrode/conp v_vbot 1.979 couple top v_vtop symm on -fix_modify fxupdate set qsb bot qsb_bot -fix_modify fxupdate set me bot bot me00 -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e) $(v_vtop:%20.15e) $(v_vbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode conq test setting = equal, emulated with conp" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall v_vbot v_vtop -run 50 diff --git a/examples/PACKAGES/electrode/check_conq/p3m3dc.settings b/examples/PACKAGES/electrode/check_conq/p3m3dc.settings deleted file mode 100644 index ccd852cf9b..0000000000 --- a/examples/PACKAGES/electrode/check_conq/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-7 -#kspace_modify gewald 0.2311815 -kspace_modify slab 3.0 -#kspace_modify mesh 24 24 210 -#kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/check_conq/ramp.in b/examples/PACKAGES/electrode/check_conq/ramp.in deleted file mode 100644 index 1d6a205b4d..0000000000 --- a/examples/PACKAGES/electrode/check_conq/ramp.in +++ /dev/null @@ -1,31 +0,0 @@ -variable tag string equal -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable vtop equal ramp(0,5) -variable vbot equal -v_vtop -fix fxupdate bot electrode/conq v_vbot 1.979 couple top v_vtop symm on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode conq test setting = ramp" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_equalstyle/.gitignore b/examples/PACKAGES/electrode/check_equalstyle/.gitignore deleted file mode 100644 index 0162e488bf..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -*.csv -log.lammps_* diff --git a/examples/PACKAGES/electrode/check_equalstyle/cap.data b/examples/PACKAGES/electrode/check_equalstyle/cap.data deleted file mode 100644 index 2b18fbf4db..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/cap.data +++ /dev/null @@ -1,4766 +0,0 @@ -LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 - - 3776 atoms - 640 bonds - 320 angles - 5 atom types - 2 bond types - 1 angle types - -0 32.2 xlo xhi -0 34.4 ylo yhi --68 68 zlo zhi - - Masses - - 1 67.070000 # 1 - 2 15.040000 # 2 - 3 57.119999 # 3 - 4 144.960007 # 4 - 5 12.001000 # 5 - - Atoms # full - -1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 -2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 -3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 -4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 -5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 -6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 -7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 -8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 -9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 -10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 -11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 -12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 -13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 -14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 -15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 -16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 -17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 -18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 -19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 -20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 -21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 -22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 -23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 -24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 -25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 -26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 -27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 -28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 -29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 -30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 -31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 -32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 -33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 -34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 -35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 -36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 -37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 -38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 -39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 -40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 -41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 -42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 -43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 -44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 -45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 -46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 -47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 -48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 -49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 -50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 -51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 -52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 -53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 -54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 -55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 -56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 -57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 -58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 -59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 -60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 -61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 -62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 -63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 -64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 -65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 -66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 -67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 -68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 -69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 -70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 -71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 -72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 -73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 -74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 -75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 -76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 -77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 -78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 -79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 -80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 -81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 -82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 -83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 -84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 -85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 -86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 -87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 -88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 -89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 -90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 -91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 -92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 -93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 -94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 -95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 -96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 -97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 -98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 -99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 -100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 -101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 -102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 -103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 -104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 -105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 -106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 -107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 -108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 -109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 -110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 -111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 -112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 -113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 -114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 -115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 -116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 -117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 -118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 -119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 -120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 -121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 -122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 -123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 -124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 -125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 -126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 -127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 -128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 -129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 -130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 -131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 -132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 -133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 -134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 -135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 -136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 -137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 -138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 -139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 -140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 -141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 -142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 -143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 -144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 -145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 -146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 -147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 -148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 -149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 -150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 -151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 -152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 -153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 -154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 -155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 -156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 -157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 -158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 -159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 -160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 -161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 -162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 -163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 -164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 -165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 -166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 -167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 -168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 -169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 -170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 -171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 -172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 -173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 -174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 -175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 -176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 -177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 -178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 -179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 -180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 -181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 -182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 -183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 -184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 -185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 -186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 -187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 -188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 -189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 -190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 -191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 -192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 -193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 -194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 -195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 -196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 -197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 -198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 -199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 -200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 -201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 -202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 -203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 -204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 -205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 -206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 -207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 -208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 -209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 -210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 -211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 -212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 -213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 -214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 -215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 -216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 -217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 -218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 -219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 -220 110 4 -0.780000 21.935808 6.117606 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40.008942 # 1 -774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 -775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 -776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 -777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 -778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 -779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 -780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 -781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 -782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 -783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 -784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 -785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 -786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 -787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 -788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 -789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 -790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 -791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 -792 396 4 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-904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 -905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 -906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 -907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 -908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 -909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 -910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 -911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 -912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 -913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 -914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 -915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 -916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 -917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 -918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 -919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 -920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 -921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 -922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 -923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 -924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 -925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 -926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 -927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 -928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 -929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 -930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 -931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 -932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 -933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 -934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 -935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 -936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 -937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 -938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 -939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 -940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 -941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 -942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 -943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 -944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 -945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 -946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 -947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 -948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 -949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 -950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 -951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 -952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 -953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 -954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 -955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 -956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 -957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 -958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 -959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 -960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 -961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 -962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 -963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 -964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 -965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 -966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 -967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 -968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 -969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 -970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 -971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 -972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 -973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 -974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 -975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 -976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 -977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 -978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 -979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 -980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 -981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 -982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 -983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 -984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 -985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 -986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 -987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 -988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 -989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 -990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 -991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 -992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 -993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 -994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 -995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 -996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 -997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 -998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 -999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 -1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 -1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 -1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 -1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 -1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 -1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 -1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 -1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 -1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 -1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 -1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 -1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 -1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 -1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 -1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 -1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 -1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 -1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 -1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 -1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 -1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 -1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 -1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 -1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 -1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 -1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 -1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 -1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 -1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 -1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 -1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 -1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 -1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 -1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 -1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 -1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 -1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 -1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 -1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 -1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 -1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 -1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 -1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 -1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 -1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 -1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 -1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 -1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 -1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 -1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 -1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 -1051 525 3 0.184800 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1 1026 1025 1027 -313 1 1038 1037 1039 -314 1 1178 1177 1179 -315 1 418 417 419 -316 1 542 541 543 -317 1 530 529 531 -318 1 1114 1113 1115 -319 1 1254 1253 1255 -320 1 430 429 431 - diff --git a/examples/PACKAGES/electrode/check_equalstyle/cgil.settings b/examples/PACKAGES/electrode/check_equalstyle/cgil.settings deleted file mode 100644 index d7c5d4c7f4..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/cgil.settings +++ /dev/null @@ -1,19 +0,0 @@ -#Roy-Maroncelli BMI-PF6 + carbon -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -bond_coeff 1 200 2.7076 -bond_coeff 2 200 3.8213 -angle_coeff 1 200 116.035 - -group BMI type 1 2 3 -fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 - -group bot molecule 641 -group top molecule 642 -group ele union bot top -group electrolyte type 1 2 3 4 diff --git a/examples/PACKAGES/electrode/check_equalstyle/check.py b/examples/PACKAGES/electrode/check_equalstyle/check.py deleted file mode 100755 index 9babd45843..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/check.py +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/python3 - -import numpy as np - -const = np.loadtxt("const.csv", skiprows=1) -equal = np.loadtxt("equal.csv", skiprows=1) -ramp = np.loadtxt("ramp.csv", skiprows=1) - -for matrix in [const, equal, ramp]: - assert matrix.shape == (6, 3), matrix.shape - -# equal follows const -diff0 = abs(np.sum(const - equal)) -assert diff0 < 1e-8, diff0 - -# equal starts same as ramp but ends differently -diff1 = abs(np.sum(equal[0] - ramp[0])) -assert diff1 < 1e-8, diff1 -diff2 = np.sum(abs(equal[-1] - ramp[-1])) -assert diff2 > 1e-8, diff2 diff --git a/examples/PACKAGES/electrode/check_equalstyle/check.sh b/examples/PACKAGES/electrode/check_equalstyle/check.sh deleted file mode 100755 index 66ac99050b..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/check.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash -e - -lmpbin=$1 -if [ ! -f $lmpbin ]; then - echo "LAMMPS binary '$lmpbin' is not a file" - exit 1 -fi - - -rm -f *.csv -$lmpbin < const.in > /dev/null -$lmpbin < equal.in > /dev/null -$lmpbin < ramp.in > /dev/null -for printout in const.csv equal.csv ramp.csv; do - if [ ! -f $printout ]; then - echo "$printout missing after running LAMMPS" - exit 1 - fi - cat $printout -done -python3 check.py -rm *.csv log.lammps* diff --git a/examples/PACKAGES/electrode/check_equalstyle/const.in b/examples/PACKAGES/electrode/check_equalstyle/const.in deleted file mode 100644 index c8c2c358c5..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/const.in +++ /dev/null @@ -1,29 +0,0 @@ -variable tag string const -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = const" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_equalstyle/equal.in b/examples/PACKAGES/electrode/check_equalstyle/equal.in deleted file mode 100644 index e2e5577ade..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/equal.in +++ /dev/null @@ -1,31 +0,0 @@ -variable tag string equal -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable vtop equal 1.0 -variable vbot equal -v_vtop -fix fxupdate bot electrode/conp v_vbot 1.979 couple top v_vtop symm on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = equal" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_equalstyle/p3m3dc.settings b/examples/PACKAGES/electrode/check_equalstyle/p3m3dc.settings deleted file mode 100644 index ccd852cf9b..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-7 -#kspace_modify gewald 0.2311815 -kspace_modify slab 3.0 -#kspace_modify mesh 24 24 210 -#kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/check_equalstyle/ramp.in b/examples/PACKAGES/electrode/check_equalstyle/ramp.in deleted file mode 100644 index 43ba9a41cd..0000000000 --- a/examples/PACKAGES/electrode/check_equalstyle/ramp.in +++ /dev/null @@ -1,31 +0,0 @@ -variable tag string ramp -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable vtop equal ramp(1.0,5.0) -variable vbot equal -v_vtop -fix fxupdate bot electrode/conp v_vbot 1.979 couple top v_vtop symm on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ramp" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_etypes/.gitignore b/examples/PACKAGES/electrode/check_etypes/.gitignore deleted file mode 100644 index 69c2c775ff..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -log* -*csv diff --git a/examples/PACKAGES/electrode/check_etypes/cap.data b/examples/PACKAGES/electrode/check_etypes/cap.data deleted file mode 100644 index 2b18fbf4db..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/cap.data +++ /dev/null @@ -1,4766 +0,0 @@ -LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 - - 3776 atoms - 640 bonds - 320 angles - 5 atom types - 2 bond types - 1 angle types - -0 32.2 xlo xhi -0 34.4 ylo yhi --68 68 zlo zhi - - Masses - - 1 67.070000 # 1 - 2 15.040000 # 2 - 3 57.119999 # 3 - 4 144.960007 # 4 - 5 12.001000 # 5 - - Atoms # full - -1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 -2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 -3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 -4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 -5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 -6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 -7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 -8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 -9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 -10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 -11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 -12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 -13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 -14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 -15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 -16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 -17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 -18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 -19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 -20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 -21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 -22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 -23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 -24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 -25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 -26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 -27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 -28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 -29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 -30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 -31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 -32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 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26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 -53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 -54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 -55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 -56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 -57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 -58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 -59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 -60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 -61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 -62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 -63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 -64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 -65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 -66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 -67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 -68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 -69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 -70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 -71 35 3 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0.184800 5.168578 14.545307 26.799858 # 3 -756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 -757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 -758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 -759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 -760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 -761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 -762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 -763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 -764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 -765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 -766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 -767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 -768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 -769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 -770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 -771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 -772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 -773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 -774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 -775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 -776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 -777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 -778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 -779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 -780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 -781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 -782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 -783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 -784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 -785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 -786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 -787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 -788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 -789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 -790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 -791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 -792 396 4 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-3.812210 # 2 -811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 -812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 -813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 -814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 -815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 -816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 -817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 -818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 -819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 -820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 -821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 -822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 -823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 -824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 -825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 -826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 -827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 -828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 -829 415 1 0.437400 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6.880996 26.395174 32.377312 # 2 -923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 -924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 -925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 -926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 -927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 -928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 -929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 -930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 -931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 -932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 -933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 -934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 -935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 -936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 -937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 -938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 -939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 -940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 -941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 -942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 -943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 -944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 -945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 -946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 -947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 -948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 -949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 -950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 -951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 -952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 -953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 -954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 -955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 -956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 -957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 -958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 -959 479 3 0.184800 2.577042 4.546048 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0.157800 15.478710 -1.452602 -34.124920 # 2 -979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 -980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 -981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 -982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 -983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 -984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 -985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 -986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 -987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 -988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 -989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 -990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 -991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 -992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 -993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 -994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 -995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 -996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 -997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 -998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 -999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 -1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 -1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 -1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 -1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 -1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 -1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 -1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 -1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 -1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 -1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 -1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 -1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 -1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 -1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 -1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 -1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 -1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 -1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 -1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 -1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 -1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 -1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 -1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 -1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 -1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 -1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 -1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 -1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 -1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 -1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 -1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 -1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 -1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 -1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 -1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 -1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 -1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 -1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 -1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 -1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 -1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 -1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 -1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 -1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 -1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 -1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 -1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 -1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 -1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 -1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 -1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 -1051 525 3 0.184800 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31.736155 51.198341 # 1 -1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 -1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 -1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 -1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 -1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 -1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 -1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 -1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 -1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 -1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 -1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 -1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 -1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 -1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 -1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 -1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 -1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 -1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 -1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 -1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 -1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 -1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 -1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 -1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 -1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 -1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 -1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 -1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 -1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 -1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 -1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 -1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 -1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 -1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 -1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 -1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 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1 1026 1025 1027 -313 1 1038 1037 1039 -314 1 1178 1177 1179 -315 1 418 417 419 -316 1 542 541 543 -317 1 530 529 531 -318 1 1114 1113 1115 -319 1 1254 1253 1255 -320 1 430 429 431 - diff --git a/examples/PACKAGES/electrode/check_etypes/cgil.settings b/examples/PACKAGES/electrode/check_etypes/cgil.settings deleted file mode 100644 index d7c5d4c7f4..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/cgil.settings +++ /dev/null @@ -1,19 +0,0 @@ -#Roy-Maroncelli BMI-PF6 + carbon -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -bond_coeff 1 200 2.7076 -bond_coeff 2 200 3.8213 -angle_coeff 1 200 116.035 - -group BMI type 1 2 3 -fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 - -group bot molecule 641 -group top molecule 642 -group ele union bot top -group electrolyte type 1 2 3 4 diff --git a/examples/PACKAGES/electrode/check_etypes/check.py b/examples/PACKAGES/electrode/check_etypes/check.py deleted file mode 100755 index 0e8b085845..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/check.py +++ /dev/null @@ -1,12 +0,0 @@ -#!/bin/python3 - -import numpy as np - -ref = np.loadtxt("ref.csv", skiprows=1) -etypes = np.loadtxt("etypes.csv", skiprows=1) - -for matrix in [ref, etypes]: - assert matrix.shape == (6, 3), matrix.shape - -diff0 = abs(np.sum(ref - etypes)) -assert diff0 < 1e-8, diff0 diff --git a/examples/PACKAGES/electrode/check_etypes/check.sh b/examples/PACKAGES/electrode/check_etypes/check.sh deleted file mode 100755 index 3b95bd3072..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/check.sh +++ /dev/null @@ -1,21 +0,0 @@ -#!/bin/bash -e - -lmpbin=$1 -if [ ! -f $lmpbin ]; then - echo "LAMMPS binary '$lmpbin' is not a file" - exit 1 -fi - - -rm -f *.csv -$lmpbin -i ref.in > /dev/null -$lmpbin -i etypes.in > /dev/null -for printout in ref.csv etypes.csv; do - if [ ! -f $printout ]; then - echo "$printout missing after running LAMMPS" - exit 1 - fi - #cat $printout -done -python3 check.py -rm *.csv log.lammps* diff --git a/examples/PACKAGES/electrode/check_etypes/etypes.in b/examples/PACKAGES/electrode/check_etypes/etypes.in deleted file mode 100644 index e95f21628f..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/etypes.in +++ /dev/null @@ -1,31 +0,0 @@ -variable tag string etypes -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -neigh_modify check no # force neighbor list rebuild for cost testing - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = etypes" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_etypes/p3m3dc.settings b/examples/PACKAGES/electrode/check_etypes/p3m3dc.settings deleted file mode 100644 index a14fe96565..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-7 -#kspace_modify gewald 0.2311815 -kspace_modify slab 3.0 amat onestep # default -#kspace_modify mesh 24 24 210 -#kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/check_etypes/ref.in b/examples/PACKAGES/electrode/check_etypes/ref.in deleted file mode 100644 index 55c189fec8..0000000000 --- a/examples/PACKAGES/electrode/check_etypes/ref.in +++ /dev/null @@ -1,31 +0,0 @@ -variable tag string ref -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -neigh_modify check no # force neighbor list rebuild for cost testing - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ref" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_ffield/.gitignore b/examples/PACKAGES/electrode/check_ffield/.gitignore deleted file mode 100644 index 69c2c775ff..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -log* -*csv diff --git a/examples/PACKAGES/electrode/check_ffield/cap.data b/examples/PACKAGES/electrode/check_ffield/cap.data deleted file mode 100644 index 2b18fbf4db..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/cap.data +++ /dev/null @@ -1,4766 +0,0 @@ -LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 - - 3776 atoms - 640 bonds - 320 angles - 5 atom types - 2 bond types - 1 angle types - -0 32.2 xlo xhi -0 34.4 ylo yhi --68 68 zlo zhi - - Masses - - 1 67.070000 # 1 - 2 15.040000 # 2 - 3 57.119999 # 3 - 4 144.960007 # 4 - 5 12.001000 # 5 - - Atoms # full - -1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 -2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 -3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 -4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 -5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 -6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 -7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 -8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 -9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 -10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 -11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 -12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 -13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 -14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 -15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 -16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 -17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 -18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 -19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 -20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 -21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 -22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 -23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 -24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 -25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 -26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 -27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 -28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 -29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 -30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 -31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 -32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 -33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 -34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 -35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 -36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 -37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 -38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 -39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 -40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 -41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 -42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 -43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 -44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 -45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 -46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 -47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 -48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 -49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 -50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 -51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 -52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 -53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 -54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 -55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 -56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 -57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 -58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 -59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 -60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 -61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 -62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 -63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 -64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 -65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 -66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 -67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 -68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 -69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 -70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 -71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 -72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 -73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 -74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 -75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 -76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 -77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 -78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 -79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 -80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 -81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 -82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 -83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 -84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 -85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 -86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 -87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 -88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 -89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 -90 45 2 0.157800 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26.032297 11.996283 8.137825 # 3 -700 350 4 -0.780000 9.793986 6.302634 7.805840 # 4 -701 351 1 0.437400 15.947687 12.980918 -6.666775 # 1 -702 351 2 0.157800 16.830858 10.535512 -6.026558 # 2 -703 351 3 0.184800 18.086460 15.328314 -8.670097 # 3 -704 352 4 -0.780000 12.267971 33.838108 45.953583 # 4 -705 353 1 0.437400 16.417770 7.517192 -1.833382 # 1 -706 353 2 0.157800 13.763589 7.586496 -1.437256 # 2 -707 353 3 0.184800 17.181301 6.042151 -5.277870 # 3 -708 354 4 -0.780000 6.754232 5.214889 33.081940 # 4 -709 355 1 0.437400 8.487533 4.258336 -40.826065 # 1 -710 355 2 0.157800 6.814543 2.265757 -40.039204 # 2 -711 355 3 0.184800 7.552402 7.773787 -39.667336 # 3 -712 356 4 -0.780000 3.119350 5.142977 -42.932129 # 4 -713 357 1 0.437400 20.115051 14.343958 50.638916 # 1 -714 357 2 0.157800 21.193773 13.393491 48.313126 # 2 -715 357 3 0.184800 18.998373 18.035187 50.615768 # 3 -716 358 4 -0.780000 10.939161 26.358612 35.785187 # 4 -717 359 1 0.437400 11.576175 27.878418 -2.334000 # 1 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21.090611 37.046753 # 4 -737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 -738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 -739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 -740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 -741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 -742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 -743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 -744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 -745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 -746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 -747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 -748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 -749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 -750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 -751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 -752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 -753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 -754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 -755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 -756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 -757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 -758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 -759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 -760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 -761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 -762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 -763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 -764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 -765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 -766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 -767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 -768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 -769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 -770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 -771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 -772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 -773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 -774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 -775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 -776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 -777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 -778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 -779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 -780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 -781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 -782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 -783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 -784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 -785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 -786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 -787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 -788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 -789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 -790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 -791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 -792 396 4 -0.780000 23.772043 1.729028 6.755936 # 4 -793 397 1 0.437400 3.404324 22.733686 -20.239948 # 1 -794 397 2 0.157800 2.542894 20.289379 -19.249489 # 2 -795 397 3 0.184800 0.629643 25.416758 -20.077969 # 3 -796 398 4 -0.780000 10.787462 30.182739 2.039513 # 4 -797 399 1 0.437400 23.030989 21.353832 -7.553535 # 1 -798 399 2 0.157800 20.880793 22.257010 -6.137154 # 2 -799 399 3 0.184800 22.498016 17.995064 -9.212856 # 3 -800 400 4 -0.780000 26.558270 7.117725 -45.175911 # 4 -801 401 1 0.437400 25.690331 14.131208 16.543930 # 1 -802 401 2 0.157800 27.968273 15.274183 17.379326 # 2 -803 401 3 0.184800 22.719116 16.497797 16.234612 # 3 -804 402 4 -0.780000 1.789558 15.812520 -18.877251 # 4 -805 403 1 0.437400 30.246952 18.016602 9.081985 # 1 -806 403 2 0.157800 32.235130 17.486729 7.241310 # 2 -807 403 3 0.184800 26.841768 18.979649 7.747139 # 3 -808 404 4 -0.780000 15.742556 6.488253 16.614258 # 4 -809 405 1 0.437400 5.462886 6.866920 -4.222416 # 1 -810 405 2 0.157800 7.359186 8.650572 -3.812210 # 2 -811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 -812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 -813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 -814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 -815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 -816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 -817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 -818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 -819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 -820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 -821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 -822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 -823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 -824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 -825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 -826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 -827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 -828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 -829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 -830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 -831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 -832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 -833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 -834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 -835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 -836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 -837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 -838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 -839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 -840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 -841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 -842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 -843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 -844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 -845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 -846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 -847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 -848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 -849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 -850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 -851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 -852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 -853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 -854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 -855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 -856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 -857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 -858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 -859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 -860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 -861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 -862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 -863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 -864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 -865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 -866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 -867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 -868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 -869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 -870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 -871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 -872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 -873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 -874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 -875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 -876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 -877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 -878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 -879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 -880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 -881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 -882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 -883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 -884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 -885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 -886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 -887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 -888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 -889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 -890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 -891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 -892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 -893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 -894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 -895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 -896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 -897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 -898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 -899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 -900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 -901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 -902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 -903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 -904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 -905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 -906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 -907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 -908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 -909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 -910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 -911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 -912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 -913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 -914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 -915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 -916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 -917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 -918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 -919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 -920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 -921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 -922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 -923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 -924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 -925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 -926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 -927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 -928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 -929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 -930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 -931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 -932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 -933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 -934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 -935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 -936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 -937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 -938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 -939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 -940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 -941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 -942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 -943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 -944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 -945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 -946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 -947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 -948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 -949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 -950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 -951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 -952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 -953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 -954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 -955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 -956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 -957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 -958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 -959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 -960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 -961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 -962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 -963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 -964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 -965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 -966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 -967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 -968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 -969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 -970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 -971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 -972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 -973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 -974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 -975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 -976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 -977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 -978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 -979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 -980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 -981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 -982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 -983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 -984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 -985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 -986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 -987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 -988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 -989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 -990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 -991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 -992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 -993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 -994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 -995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 -996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 -997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 -998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 -999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 -1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 -1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 -1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 -1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 -1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 -1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 -1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 -1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 -1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 -1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 -1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 -1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 -1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 -1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 -1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 -1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 -1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 -1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 -1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 -1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 -1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 -1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 -1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 -1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 -1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 -1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 -1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 -1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 -1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 -1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 -1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 -1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 -1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 -1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 -1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 -1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 -1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 -1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 -1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 -1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 -1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 -1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 -1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 -1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 -1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 -1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 -1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 -1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 -1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 -1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 -1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 -1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 -1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 -1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 -1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 -1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 -1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 -1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 -1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 -1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 -1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 -1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 -1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 -1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 -1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 -1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 -1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 -1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 -1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 -1069 535 1 0.437400 5.499490 31.736155 51.198341 # 1 -1070 535 2 0.157800 4.136041 29.386824 51.270515 # 2 -1071 535 3 0.184800 9.322553 31.482283 50.640312 # 3 -1072 536 4 -0.780000 5.590633 14.048585 32.170776 # 4 -1073 537 1 0.437400 18.952681 8.637990 49.464241 # 1 -1074 537 2 0.157800 16.490242 7.906817 48.665970 # 2 -1075 537 3 0.184800 21.249292 5.877512 50.752388 # 3 -1076 538 4 -0.780000 24.052225 18.094549 50.429169 # 4 -1077 539 1 0.437400 3.951546 24.442276 27.750626 # 1 -1078 539 2 0.157800 4.821451 22.479961 29.474358 # 2 -1079 539 3 0.184800 5.244489 24.372496 24.271446 # 3 -1080 540 4 -0.780000 7.813792 11.018422 50.719719 # 4 -1081 541 1 0.437400 26.489115 18.304182 -50.717285 # 1 -1082 541 2 0.157800 27.318607 15.902524 -51.699139 # 2 -1083 541 3 0.184800 24.664549 18.212963 -47.360306 # 3 -1084 542 4 -0.780000 9.627179 13.251455 45.035454 # 4 -1085 543 1 0.437400 12.308752 8.300182 -46.556328 # 1 -1086 543 2 0.157800 12.593725 10.893201 -47.349251 # 2 -1087 543 3 0.184800 12.370783 7.900814 -42.827255 # 3 -1088 544 4 -0.780000 13.301368 19.357203 33.414833 # 4 -1089 545 1 0.437400 29.930288 11.728910 44.456017 # 1 -1090 545 2 0.157800 28.167877 10.569664 42.786995 # 2 -1091 545 3 0.184800 32.498116 9.367112 46.039619 # 3 -1092 546 4 -0.780000 22.864796 31.237564 -2.282639 # 4 -1093 547 1 0.437400 8.082428 6.168882 24.693268 # 1 -1094 547 2 0.157800 9.572272 6.544877 26.977196 # 2 -1095 547 3 0.184800 5.117111 8.519231 24.373871 # 3 -1096 548 4 -0.780000 8.667237 19.103985 50.720497 # 4 -1097 549 1 0.437400 5.579332 28.160110 -15.409500 # 1 -1098 549 2 0.157800 3.082500 28.126566 -14.587479 # 2 -1099 549 3 0.184800 7.397387 31.444834 -14.669586 # 3 -1100 550 4 -0.780000 3.559708 19.857729 26.994438 # 4 -1101 551 1 0.437400 23.495054 10.104830 45.506714 # 1 -1102 551 2 0.157800 21.268332 10.322927 44.191895 # 2 -1103 551 3 0.184800 25.473652 13.376120 46.251938 # 3 -1104 552 4 -0.780000 25.598450 0.681208 -20.568272 # 4 -1105 553 1 0.437400 9.852087 30.288540 44.178856 # 1 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12.956451 32.135754 -4.665855 # 4 -1125 563 1 0.437400 4.382445 1.337140 32.461723 # 1 -1126 563 2 0.157800 2.310002 3.066217 32.657562 # 2 -1127 563 3 0.184800 4.258015 -0.964360 29.517357 # 3 -1128 564 4 -0.780000 9.571904 32.981125 39.315552 # 4 -1129 565 1 0.437400 17.286816 7.952336 11.917847 # 1 -1130 565 2 0.157800 19.000093 6.098349 11.298874 # 2 -1131 565 3 0.184800 15.872759 10.209187 9.098236 # 3 -1132 566 4 -0.780000 31.468283 21.566942 50.529099 # 4 -1133 567 1 0.437400 21.877831 16.167683 -34.963013 # 1 -1134 567 2 0.157800 22.725994 14.282068 -36.730995 # 2 -1135 567 3 0.184800 23.139574 19.653641 -35.858376 # 3 -1136 568 4 -0.780000 3.829204 19.757555 46.685753 # 4 -1137 569 1 0.437400 17.449692 5.084303 2.417046 # 1 -1138 569 2 0.157800 18.030203 6.808164 4.402664 # 2 -1139 569 3 0.184800 17.951958 1.368355 3.464859 # 3 -1140 570 4 -0.780000 32.002975 13.674789 25.015182 # 4 -1141 571 1 0.437400 17.773972 24.331718 0.745674 # 1 -1142 571 2 0.157800 18.821371 25.527315 2.941551 # 2 -1143 571 3 0.184800 18.265182 20.526209 0.808434 # 3 -1144 572 4 -0.780000 5.506124 22.765705 -15.401913 # 4 -1145 573 1 0.437400 19.884615 24.554161 15.444794 # 1 -1146 573 2 0.157800 21.840612 25.661951 13.920174 # 2 -1147 573 3 0.184800 20.440559 20.905893 16.559441 # 3 -1148 574 4 -0.780000 27.821487 10.059655 17.313950 # 4 -1149 575 1 0.437400 24.568371 28.233530 15.538879 # 1 -1150 575 2 0.157800 26.641182 26.937136 14.383171 # 2 -1151 575 3 0.184800 25.678537 30.812901 18.097488 # 3 -1152 576 4 -0.780000 2.347098 32.742523 -4.792904 # 4 -1153 577 1 0.437400 14.412148 20.145573 15.482132 # 1 -1154 577 2 0.157800 15.933929 21.386606 17.321426 # 2 -1155 577 3 0.184800 16.326014 18.484552 12.630920 # 3 -1156 578 4 -0.780000 22.968100 21.562546 12.296455 # 4 -1157 579 1 0.437400 9.274402 22.640877 33.051941 # 1 -1158 579 2 0.157800 11.750106 23.248188 32.020981 # 2 -1159 579 3 0.184800 7.681869 19.515312 31.602814 # 3 -1160 580 4 -0.780000 7.417040 1.653525 50.516365 # 4 -1161 581 1 0.437400 13.819110 4.724843 5.774689 # 1 -1162 581 2 0.157800 11.916300 6.189403 4.462082 # 2 -1163 581 3 0.184800 12.623082 2.217991 8.431496 # 3 -1164 582 4 -0.780000 26.443174 15.738771 -35.842838 # 4 -1165 583 1 0.437400 2.953894 16.335781 22.165077 # 1 -1166 583 2 0.157800 4.931509 17.957369 23.041138 # 2 -1167 583 3 0.184800 3.525560 12.530207 22.166115 # 3 -1168 584 4 -0.780000 0.760338 13.924134 10.302444 # 4 -1169 585 1 0.437400 21.855721 23.050661 38.783066 # 1 -1170 585 2 0.157800 20.100801 23.804159 40.642715 # 2 -1171 585 3 0.184800 21.787672 19.347967 37.761681 # 3 -1172 586 4 -0.780000 28.626904 10.029965 32.086235 # 4 -1173 587 1 0.437400 25.421940 20.667801 23.216713 # 1 -1174 587 2 0.157800 23.338072 20.656336 24.993393 # 2 -1175 587 3 0.184800 27.450161 23.825516 22.665550 # 3 -1176 588 4 -0.780000 8.993606 33.546444 32.277977 # 4 -1177 589 1 0.437400 16.432386 26.474190 33.967056 # 1 -1178 589 2 0.157800 14.688155 28.395365 34.666626 # 2 -1179 589 3 0.184800 20.052282 27.456528 34.493393 # 3 -1180 590 4 -0.780000 12.772816 22.449680 23.279305 # 4 -1181 591 1 0.437400 13.254936 6.704119 20.994781 # 1 -1182 591 2 0.157800 12.473963 8.570458 19.164085 # 2 -1183 591 3 0.184800 12.678480 3.095809 19.875381 # 3 -1184 592 4 -0.780000 17.380905 22.143629 37.703720 # 4 -1185 593 1 0.437400 6.066734 14.886970 -26.862843 # 1 -1186 593 2 0.157800 7.177024 12.653477 -25.981136 # 2 -1187 593 3 0.184800 8.257342 17.287741 -28.750072 # 3 -1188 594 4 -0.780000 13.793806 8.493740 31.954323 # 4 -1189 595 1 0.437400 7.473544 0.873470 44.124374 # 1 -1190 595 2 0.157800 4.836805 1.276645 43.550728 # 2 -1191 595 3 0.184800 9.046424 3.723165 46.140900 # 3 -1192 596 4 -0.780000 21.945143 15.689299 2.634483 # 4 -1193 597 1 0.437400 24.939327 24.922955 29.375969 # 1 -1194 597 2 0.157800 26.679628 22.990133 30.412918 # 2 -1195 597 3 0.184800 21.119581 24.394739 29.692947 # 3 -1196 598 4 -0.780000 15.264611 5.712545 38.976227 # 4 -1197 599 1 0.437400 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11.715001 54.875008 # 5 -2674 642 5 0.001330 18.446341 11.005000 54.875008 # 5 -2675 642 5 0.006448 22.135609 11.715001 54.875008 # 5 -2676 642 5 0.003815 20.905853 11.005000 54.875008 # 5 -2677 642 5 0.006577 24.595121 11.715001 54.875008 # 5 -2678 642 5 0.011049 23.365364 11.005000 54.875008 # 5 -2679 642 5 -0.000190 27.054632 11.715001 54.875008 # 5 -2680 642 5 0.003577 25.824877 11.005000 54.875008 # 5 -2681 642 5 0.002729 29.514145 11.715001 54.875008 # 5 -2682 642 5 -0.000712 28.284389 11.005000 54.875008 # 5 -2683 642 5 0.009076 31.973658 11.715001 54.875008 # 5 -2684 642 5 0.004049 30.743900 11.005000 54.875008 # 5 -2685 642 5 0.009862 1.229756 13.845000 54.875008 # 5 -2686 642 5 0.000626 3.689268 13.845000 54.875008 # 5 -2687 642 5 0.005321 2.459512 13.135000 54.875008 # 5 -2688 642 5 0.001827 6.148780 13.845000 54.875008 # 5 -2689 642 5 0.002375 4.919024 13.135000 54.875008 # 5 -2690 642 5 0.002221 8.608293 13.845000 54.875008 # 5 -2691 642 5 0.006625 7.378536 13.135000 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-261 1 1142 1141 1143 -262 1 670 669 671 -263 1 806 805 807 -264 1 1118 1117 1119 -265 1 694 693 695 -266 1 494 493 495 -267 1 1146 1145 1147 -268 1 254 253 255 -269 1 150 149 151 -270 1 1174 1173 1175 -271 1 866 865 867 -272 1 1014 1013 1015 -273 1 858 857 859 -274 1 1194 1193 1195 -275 1 1170 1169 1171 -276 1 1030 1029 1031 -277 1 66 65 67 -278 1 950 949 951 -279 1 1246 1245 1247 -280 1 674 673 675 -281 1 38 37 39 -282 1 470 469 471 -283 1 210 209 211 -284 1 14 13 15 -285 1 98 97 99 -286 1 462 461 463 -287 1 814 813 815 -288 1 274 273 275 -289 1 110 109 111 -290 1 118 117 119 -291 1 426 425 427 -292 1 286 285 287 -293 1 522 521 523 -294 1 174 173 175 -295 1 350 349 351 -296 1 766 765 767 -297 1 1062 1061 1063 -298 1 294 293 295 -299 1 770 769 771 -300 1 578 577 579 -301 1 402 401 403 -302 1 342 341 343 -303 1 166 165 167 -304 1 338 337 339 -305 1 614 613 615 -306 1 738 737 739 -307 1 1270 1269 1271 -308 1 1150 1149 1151 -309 1 626 625 627 -310 1 1046 1045 1047 -311 1 106 105 107 -312 1 1026 1025 1027 -313 1 1038 1037 1039 -314 1 1178 1177 1179 -315 1 418 417 419 -316 1 542 541 543 -317 1 530 529 531 -318 1 1114 1113 1115 -319 1 1254 1253 1255 -320 1 430 429 431 - diff --git a/examples/PACKAGES/electrode/check_ffield/cgil.settings b/examples/PACKAGES/electrode/check_ffield/cgil.settings deleted file mode 100644 index 018ffdb00d..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/cgil.settings +++ /dev/null @@ -1,21 +0,0 @@ -#Roy-Maroncelli BMI-PF6 + carbon -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -bond_coeff 1 200 2.7076 -bond_coeff 2 200 3.8213 -angle_coeff 1 200 116.035 - -group BMI type 1 2 3 -fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 - -group bot molecule 641 -group top molecule 642 -group ele union bot top -group electrolyte type 1 2 3 4 - -neigh_modify one 4000 diff --git a/examples/PACKAGES/electrode/check_ffield/check.py b/examples/PACKAGES/electrode/check_ffield/check.py deleted file mode 100755 index 037232f9e3..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/check.py +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/python3 - -import numpy as np - -ref = np.loadtxt("ref.csv", skiprows=1) -ffield = np.loadtxt("ffield.csv", skiprows=1) -ffield_flip = np.loadtxt("ffield_flip.csv", skiprows=1) - -for matrix in [ref, ffield, ffield_flip]: - assert matrix.shape == (6, 3), matrix.shape - -# ref is close to ffield -diff = np.sum(np.abs(ref - ffield)) -assert diff < 3e-4, diff - -# ffield and ffield_flip are identical -diff = np.sum(np.abs(ffield_flip - ffield)) -assert diff < 1e-9, diff diff --git a/examples/PACKAGES/electrode/check_ffield/check.sh b/examples/PACKAGES/electrode/check_ffield/check.sh deleted file mode 100755 index 4b6d13f61f..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/check.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash -e - -lmpbin=$1 -if [ ! -f $lmpbin ]; then - echo "LAMMPS binary '$lmpbin' is not a file" - exit 1 -fi - - -rm -f *.csv -$lmpbin < ref.in > /dev/null -$lmpbin < ffield.in > /dev/null -$lmpbin < ffield_flip.in > /dev/null -for printout in ref.csv ffield.csv ffield_flip.csv; do - if [ ! -f $printout ]; then - echo "$printout missing after running LAMMPS" - exit 1 - fi -# cat $printout -done -python3 check.py -rm *.csv log.lammps* diff --git a/examples/PACKAGES/electrode/check_ffield/ffield.in b/examples/PACKAGES/electrode/check_ffield/ffield.in deleted file mode 100644 index 03a638a6fe..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/ffield.in +++ /dev/null @@ -1,29 +0,0 @@ -variable tag string ffield -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m.settings" -boundary p p p -pair_style lj/cut/coul/long 14 14 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on write_inv ${tag}_inv.csv ffield on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ffield" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_ffield/ffield_flip.in b/examples/PACKAGES/electrode/check_ffield/ffield_flip.in deleted file mode 100644 index 984fd2f2ea..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/ffield_flip.in +++ /dev/null @@ -1,29 +0,0 @@ -variable tag string ffield_flip -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m.settings" -boundary p p p -pair_style lj/cut/coul/long 14 14 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate top electrode/conp 1.0 1.979 couple bot -1.0 symm on write_inv ${tag}_inv.csv ffield on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ffield" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_ffield/p3m.settings b/examples/PACKAGES/electrode/check_ffield/p3m.settings deleted file mode 100644 index ad8762bd0d..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/p3m.settings +++ /dev/null @@ -1,4 +0,0 @@ -kspace_style pppm/electrode 1.0e-6 -#kspace_modify gewald 0.2311815 -#kspace_modify mesh 24 24 210 -#kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/check_ffield/p3m3dc.settings b/examples/PACKAGES/electrode/check_ffield/p3m3dc.settings deleted file mode 100644 index ddffb7a963..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-6 -#kspace_modify gewald 0.2311815 -kspace_modify slab 3.0 -#kspace_modify mesh 24 24 210 -#kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/check_ffield/ref.in b/examples/PACKAGES/electrode/check_ffield/ref.in deleted file mode 100644 index d6eb7371fa..0000000000 --- a/examples/PACKAGES/electrode/check_ffield/ref.in +++ /dev/null @@ -1,29 +0,0 @@ -variable tag string ref -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 14 14 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on write_inv ${tag}_inv.csv -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ref" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_hybrid/cap.data b/examples/PACKAGES/electrode/check_hybrid/cap.data deleted file mode 100644 index 2b18fbf4db..0000000000 --- a/examples/PACKAGES/electrode/check_hybrid/cap.data +++ /dev/null @@ -1,4766 +0,0 @@ -LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 - - 3776 atoms - 640 bonds - 320 angles - 5 atom types - 2 bond types - 1 angle types - -0 32.2 xlo xhi -0 34.4 ylo yhi --68 68 zlo zhi - - Masses - - 1 67.070000 # 1 - 2 15.040000 # 2 - 3 57.119999 # 3 - 4 144.960007 # 4 - 5 12.001000 # 5 - - Atoms # full - -1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 -2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 -3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 -4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 -5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 -6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 -7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 -8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 -9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 -10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 -11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 -12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 -13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 -14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 -15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 -16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 -17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 -18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 -19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 -20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 -21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 -22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 -23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 -24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 -25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 -26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 -27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 -28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 -29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 -30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 -31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 -32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 -33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 -34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 -35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 -36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 -37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 -38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 -39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 -40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 -41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 -42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 -43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 -44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 -45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 -46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 -47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 -48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 -49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 -50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 -51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 -52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 -53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 -54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 -55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 -56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 -57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 -58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 -59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 -60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 -61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 -62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 -63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 -64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 -65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 -66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 -67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 -68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 -69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 -70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 -71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 -72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 -73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 -74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 -75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 -76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 -77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 -78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 -79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 -80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 -81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 -82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 -83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 -84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 -85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 -86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 -87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 -88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 -89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 -90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 -91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 -92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 -93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 -94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 -95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 -96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 -97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 -98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 -99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 -100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 -101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 -102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 -103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 -104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 -105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 -106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 -107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 -108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 -109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 -110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 -111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 -112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 -113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 -114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 -115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 -116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 -117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 -118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 -119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 -120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 -121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 -122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 -123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 -124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 -125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 -126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 -127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 -128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 -129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 -130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 -131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 -132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 -133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 -134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 -135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 -136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 -137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 -138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 -139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 -140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 -141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 -142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 -143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 -144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 -145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 -146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 -147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 -148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 -149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 -150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 -151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 -152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 -153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 -154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 -155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 -156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 -157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 -158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 -159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 -160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 -161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 -162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 -163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 -164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 -165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 -166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 -167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 -168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 -169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 -170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 -171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 -172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 -173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 -174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 -175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 -176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 -177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 -178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 -179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 -180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 -181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 -182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 -183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 -184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 -185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 -186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 -187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 -188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 -189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 -190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 -191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 -192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 -193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 -194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 -195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 -196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 -197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 -198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 -199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 -200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 -201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 -202 101 2 0.157800 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0.184800 5.168578 14.545307 26.799858 # 3 -756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 -757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 -758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 -759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 -760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 -761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 -762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 -763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 -764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 -765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 -766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 -767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 -768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 -769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 -770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 -771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 -772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 -773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 -774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 -775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 -776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 -777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 -778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 -779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 -780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 -781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 -782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 -783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 -784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 -785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 -786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 -787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 -788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 -789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 -790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 -791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 -792 396 4 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-3.812210 # 2 -811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 -812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 -813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 -814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 -815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 -816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 -817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 -818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 -819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 -820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 -821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 -822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 -823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 -824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 -825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 -826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 -827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 -828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 -829 415 1 0.437400 2.100449 13.865985 -23.756809 # 1 -830 415 2 0.157800 1.033273 11.864139 -22.140820 # 2 -831 415 3 0.184800 0.009581 17.106403 -23.880547 # 3 -832 416 4 -0.780000 17.420212 2.111288 -2.039497 # 4 -833 417 1 0.437400 32.974094 8.169548 -24.688580 # 1 -834 417 2 0.157800 32.394936 6.992946 -22.292614 # 2 -835 417 3 0.184800 30.151142 9.900610 -26.552822 # 3 -836 418 4 -0.780000 20.874037 11.724679 17.595612 # 4 -837 419 1 0.437400 4.569274 22.233618 50.607285 # 1 -838 419 2 0.157800 7.095463 22.624441 51.486588 # 2 -839 419 3 0.184800 2.536998 25.493032 50.149284 # 3 -840 420 4 -0.780000 7.931098 4.429979 40.823746 # 4 -841 421 1 0.437400 3.555777 19.579220 33.982819 # 1 -842 421 2 0.157800 3.074516 16.880859 33.789024 # 2 -843 421 3 0.184800 1.983880 21.460567 36.901695 # 3 -844 422 4 -0.780000 8.381159 10.648235 27.472763 # 4 -845 423 1 0.437400 23.400349 0.251100 19.434364 # 1 -846 423 2 0.157800 22.238592 2.033127 17.698936 # 2 -847 423 3 0.184800 21.963078 0.253593 22.884682 # 3 -848 424 4 -0.780000 6.607078 18.885462 -33.260040 # 4 -849 425 1 0.437400 32.569115 -2.815297 45.556602 # 1 -850 425 2 0.157800 30.616066 -3.828621 47.085602 # 2 -851 425 3 0.184800 34.101337 0.395432 47.035034 # 3 -852 426 4 -0.780000 22.973871 1.366157 -41.591583 # 4 -853 427 1 0.437400 12.567807 30.567772 -16.688480 # 1 -854 427 2 0.157800 11.715713 27.982660 -16.015621 # 2 -855 427 3 0.184800 15.291266 30.990318 -19.398148 # 3 -856 428 4 -0.780000 30.692345 0.221410 -45.846748 # 4 -857 429 1 0.437400 30.791349 23.393438 30.600487 # 1 -858 429 2 0.157800 33.059097 22.093502 29.906685 # 2 -859 429 3 0.184800 29.513760 22.563978 34.120796 # 3 -860 430 4 -0.780000 2.850223 33.458359 1.479607 # 4 -861 431 1 0.437400 29.220188 12.479275 -37.469849 # 1 -862 431 2 0.157800 31.043526 10.659668 -38.073223 # 2 -863 431 3 0.184800 25.621788 11.142382 -37.642967 # 3 -864 432 4 -0.780000 11.995772 3.557739 25.549492 # 4 -865 433 1 0.437400 31.906921 20.843380 24.299110 # 1 -866 433 2 0.157800 31.357733 20.727541 26.978165 # 2 -867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 -868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 -869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 -870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 -871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 -872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 -873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 -874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 -875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 -876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 -877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 -878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 -879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 -880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 -881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 -882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 -883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 -884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 -885 443 1 0.437400 3.019487 3.580014 4.369972 # 1 -886 443 2 0.157800 4.958778 1.754371 4.272301 # 2 -887 443 3 0.184800 0.449078 3.683256 1.591667 # 3 -888 444 4 -0.780000 28.268108 0.460954 -36.869137 # 4 -889 445 1 0.437400 11.140976 14.697709 50.644608 # 1 -890 445 2 0.157800 12.013092 12.681542 49.044083 # 2 -891 445 3 0.184800 13.443117 17.711781 50.866570 # 3 -892 446 4 -0.780000 6.438551 7.250936 13.977631 # 4 -893 447 1 0.437400 4.907803 17.369183 10.106750 # 1 -894 447 2 0.157800 4.238976 15.112628 8.741447 # 2 -895 447 3 0.184800 7.434483 19.691187 8.559189 # 3 -896 448 4 -0.780000 11.734138 19.015146 10.889374 # 4 -897 449 1 0.437400 3.558971 11.031234 2.647751 # 1 -898 449 2 0.157800 2.490076 8.616584 2.264503 # 2 -899 449 3 0.184800 1.748163 13.276322 5.161804 # 3 -900 450 4 -0.780000 8.467019 24.633963 28.589203 # 4 -901 451 1 0.437400 27.220463 7.030001 0.244728 # 1 -902 451 2 0.157800 27.759579 5.374262 -1.805893 # 2 -903 451 3 0.184800 27.497822 5.509703 3.713852 # 3 -904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 -905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 -906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 -907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 -908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 -909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 -910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 -911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 -912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 -913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 -914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 -915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 -916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 -917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 -918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 -919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 -920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 -921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 -922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 -923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 -924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 -925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 -926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 -927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 -928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 -929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 -930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 -931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 -932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 -933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 -934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 -935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 -936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 -937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 -938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 -939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 -940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 -941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 -942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 -943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 -944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 -945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 -946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 -947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 -948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 -949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 -950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 -951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 -952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 -953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 -954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 -955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 -956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 -957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 -958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 -959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 -960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 -961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 -962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 -963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 -964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 -965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 -966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 -967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 -968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 -969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 -970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 -971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 -972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 -973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 -974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 -975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 -976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 -977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 -978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 -979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 -980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 -981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 -982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 -983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 -984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 -985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 -986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 -987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 -988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 -989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 -990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 -991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 -992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 -993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 -994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 -995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 -996 498 4 -0.780000 25.608400 11.038418 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11.715001 54.875008 # 5 -2674 642 5 0.001330 18.446341 11.005000 54.875008 # 5 -2675 642 5 0.006448 22.135609 11.715001 54.875008 # 5 -2676 642 5 0.003815 20.905853 11.005000 54.875008 # 5 -2677 642 5 0.006577 24.595121 11.715001 54.875008 # 5 -2678 642 5 0.011049 23.365364 11.005000 54.875008 # 5 -2679 642 5 -0.000190 27.054632 11.715001 54.875008 # 5 -2680 642 5 0.003577 25.824877 11.005000 54.875008 # 5 -2681 642 5 0.002729 29.514145 11.715001 54.875008 # 5 -2682 642 5 -0.000712 28.284389 11.005000 54.875008 # 5 -2683 642 5 0.009076 31.973658 11.715001 54.875008 # 5 -2684 642 5 0.004049 30.743900 11.005000 54.875008 # 5 -2685 642 5 0.009862 1.229756 13.845000 54.875008 # 5 -2686 642 5 0.000626 3.689268 13.845000 54.875008 # 5 -2687 642 5 0.005321 2.459512 13.135000 54.875008 # 5 -2688 642 5 0.001827 6.148780 13.845000 54.875008 # 5 -2689 642 5 0.002375 4.919024 13.135000 54.875008 # 5 -2690 642 5 0.002221 8.608293 13.845000 54.875008 # 5 -2691 642 5 0.006625 7.378536 13.135000 54.875008 # 5 -2692 642 5 -0.003966 11.067804 13.845000 54.875008 # 5 -2693 642 5 0.001434 9.838048 13.135000 54.875008 # 5 -2694 642 5 0.004258 13.527316 13.845000 54.875008 # 5 -2695 642 5 0.000341 12.297561 13.135000 54.875008 # 5 -2696 642 5 0.011110 15.986829 13.845000 54.875008 # 5 -2697 642 5 0.012548 14.757072 13.135000 54.875008 # 5 -2698 642 5 -0.001195 18.446341 13.845000 54.875008 # 5 -2699 642 5 0.007528 17.216585 13.135000 54.875008 # 5 -2700 642 5 -0.004671 20.905853 13.845000 54.875008 # 5 -2701 642 5 -0.003385 19.676096 13.135000 54.875008 # 5 -2702 642 5 0.001626 23.365364 13.845000 54.875008 # 5 -2703 642 5 0.000916 22.135609 13.135000 54.875008 # 5 -2704 642 5 -0.001296 25.824877 13.845000 54.875008 # 5 -2705 642 5 0.002667 24.595121 13.135000 54.875008 # 5 -2706 642 5 -0.001563 28.284389 13.845000 54.875008 # 5 -2707 642 5 -0.001872 27.054632 13.135000 54.875008 # 5 -2708 642 5 0.008111 30.743900 13.845000 54.875008 # 5 -2709 642 5 0.003552 29.514145 13.135000 54.875008 # 5 -2710 642 5 0.013200 31.973658 13.135000 54.875008 # 5 -2711 642 5 -0.005527 2.459512 15.975000 54.875008 # 5 -2712 642 5 0.002319 1.229756 15.265000 54.875008 # 5 -2713 642 5 -0.005024 4.919024 15.975000 54.875008 # 5 -2714 642 5 -0.003877 3.689268 15.265000 54.875008 # 5 -2715 642 5 0.001040 7.378536 15.975000 54.875008 # 5 -2716 642 5 -0.001548 6.148780 15.265000 54.875008 # 5 -2717 642 5 -0.001347 9.838048 15.975000 54.875008 # 5 -2718 642 5 0.000203 8.608293 15.265000 54.875008 # 5 -2719 642 5 -0.004713 12.297561 15.975000 54.875008 # 5 -2720 642 5 -0.005253 11.067804 15.265000 54.875008 # 5 -2721 642 5 0.001048 14.757072 15.975000 54.875008 # 5 -2722 642 5 -0.000381 13.527316 15.265000 54.875008 # 5 -2723 642 5 -0.000428 17.216585 15.975000 54.875008 # 5 -2724 642 5 0.004501 15.986829 15.265000 54.875008 # 5 -2725 642 5 -0.005841 19.676096 15.975000 54.875008 # 5 -2726 642 5 -0.003345 18.446341 15.265000 54.875008 # 5 -2727 642 5 0.000521 22.135609 15.975000 54.875008 # 5 -2728 642 5 -0.005207 20.905853 15.265000 54.875008 # 5 -2729 642 5 0.004020 24.595121 15.975000 54.875008 # 5 -2730 642 5 0.002112 23.365364 15.265000 54.875008 # 5 -2731 642 5 -0.003920 27.054632 15.975000 54.875008 # 5 -2732 642 5 -0.000648 25.824877 15.265000 54.875008 # 5 -2733 642 5 -0.003991 29.514145 15.975000 54.875008 # 5 -2734 642 5 -0.004300 28.284389 15.265000 54.875008 # 5 -2735 642 5 0.001382 31.973658 15.975000 54.875008 # 5 -2736 642 5 0.003103 30.743900 15.265000 54.875008 # 5 -2737 642 5 -0.008097 1.229756 18.105000 54.875008 # 5 -2738 642 5 -0.010178 3.689268 18.105000 54.875008 # 5 -2739 642 5 -0.011329 2.459512 17.395000 54.875008 # 5 -2740 642 5 0.001130 6.148780 18.105000 54.875008 # 5 -2741 642 5 -0.005797 4.919024 17.395000 54.875008 # 5 -2742 642 5 0.010215 8.608293 18.105000 54.875008 # 5 -2743 642 5 0.004869 7.378536 17.395000 54.875008 # 5 -2744 642 5 0.002231 11.067804 18.105000 54.875008 # 5 -2745 642 5 0.004580 9.838048 17.395000 54.875008 # 5 -2746 642 5 -0.002608 13.527316 18.105000 54.875008 # 5 -2747 642 5 -0.003264 12.297561 17.395000 54.875008 # 5 -2748 642 5 -0.000458 15.986829 18.105000 54.875008 # 5 -2749 642 5 -0.001943 14.757072 17.395000 54.875008 # 5 -2750 642 5 -0.003324 18.446341 18.105000 54.875008 # 5 -2751 642 5 -0.002000 17.216585 17.395000 54.875008 # 5 -2752 642 5 -0.000637 20.905853 18.105000 54.875008 # 5 -2753 642 5 -0.004192 19.676096 17.395000 54.875008 # 5 -2754 642 5 0.008832 23.365364 18.105000 54.875008 # 5 -2755 642 5 0.003596 22.135609 17.395000 54.875008 # 5 -2756 642 5 0.003966 25.824877 18.105000 54.875008 # 5 -2757 642 5 0.007967 24.595121 17.395000 54.875008 # 5 -2758 642 5 -0.006142 28.284389 18.105000 54.875008 # 5 -2759 642 5 -0.003256 27.054632 17.395000 54.875008 # 5 -2760 642 5 -0.002908 30.743900 18.105000 54.875008 # 5 -2761 642 5 -0.006396 29.514145 17.395000 54.875008 # 5 -2762 642 5 -0.003753 31.973658 17.395000 54.875008 # 5 -2763 642 5 -0.005629 2.459512 20.235001 54.875008 # 5 -2764 642 5 -0.002988 1.229756 19.525000 54.875008 # 5 -2765 642 5 -0.006259 4.919024 20.235001 54.875008 # 5 -2766 642 5 -0.008614 3.689268 19.525000 54.875008 # 5 -2767 642 5 0.004421 7.378536 20.235001 54.875008 # 5 -2768 642 5 0.000434 6.148780 19.525000 54.875008 # 5 -2769 642 5 0.006318 9.838048 20.235001 54.875008 # 5 -2770 642 5 0.011002 8.608293 19.525000 54.875008 # 5 -2771 642 5 0.000101 12.297561 20.235001 54.875008 # 5 -2772 642 5 0.003511 11.067804 19.525000 54.875008 # 5 -2773 642 5 0.003527 14.757072 20.235001 54.875008 # 5 -2774 642 5 -0.000046 13.527316 19.525000 54.875008 # 5 -2775 642 5 0.002982 17.216585 20.235001 54.875008 # 5 -2776 642 5 0.002590 15.986829 19.525000 54.875008 # 5 -2777 642 5 -0.002313 19.676096 20.235001 54.875008 # 5 -2778 642 5 -0.001202 18.446341 19.525000 54.875008 # 5 -2779 642 5 0.000049 22.135609 20.235001 54.875008 # 5 -2780 642 5 -0.000990 20.905853 19.525000 54.875008 # 5 -2781 642 5 0.003428 24.595121 20.235001 54.875008 # 5 -2782 642 5 0.005557 23.365364 19.525000 54.875008 # 5 -2783 642 5 -0.000561 27.054632 20.235001 54.875008 # 5 -2784 642 5 0.002965 25.824877 19.525000 54.875008 # 5 -2785 642 5 0.002470 29.514145 20.235001 54.875008 # 5 -2786 642 5 -0.002252 28.284389 19.525000 54.875008 # 5 -2787 642 5 0.005599 31.973658 20.235001 54.875008 # 5 -2788 642 5 0.002338 30.743900 19.525000 54.875008 # 5 -2789 642 5 0.003334 1.229756 22.365000 54.875008 # 5 -2790 642 5 -0.008184 3.689268 22.365000 54.875008 # 5 -2791 642 5 -0.003336 2.459512 21.655001 54.875008 # 5 -2792 642 5 -0.008006 6.148780 22.365000 54.875008 # 5 -2793 642 5 -0.008796 4.919024 21.655001 54.875008 # 5 -2794 642 5 -0.003106 8.608293 22.365000 54.875008 # 5 -2795 642 5 -0.002722 7.378536 21.655001 54.875008 # 5 -2796 642 5 -0.005891 11.067804 22.365000 54.875008 # 5 -2797 642 5 -0.000950 9.838048 21.655001 54.875008 # 5 -2798 642 5 -0.000156 13.527316 22.365000 54.875008 # 5 -2799 642 5 -0.002338 12.297561 21.655001 54.875008 # 5 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5 0.004798 6.148780 28.045000 54.875008 # 5 -2873 642 5 0.000213 9.838048 28.754999 54.875008 # 5 -2874 642 5 0.006122 8.608293 28.045000 54.875008 # 5 -2875 642 5 -0.004072 12.297561 28.754999 54.875008 # 5 -2876 642 5 -0.001868 11.067804 28.045000 54.875008 # 5 -2877 642 5 -0.003863 14.757072 28.754999 54.875008 # 5 -2878 642 5 -0.004961 13.527316 28.045000 54.875008 # 5 -2879 642 5 -0.002488 17.216585 28.754999 54.875008 # 5 -2880 642 5 -0.003235 15.986829 28.045000 54.875008 # 5 -2881 642 5 -0.000678 19.676096 28.754999 54.875008 # 5 -2882 642 5 -0.001875 18.446341 28.045000 54.875008 # 5 -2883 642 5 0.004053 22.135609 28.754999 54.875008 # 5 -2884 642 5 0.002100 20.905853 28.045000 54.875008 # 5 -2885 642 5 0.003142 24.595121 28.754999 54.875008 # 5 -2886 642 5 0.006154 23.365364 28.045000 54.875008 # 5 -2887 642 5 -0.005764 27.054632 28.754999 54.875008 # 5 -2888 642 5 -0.001255 25.824877 28.045000 54.875008 # 5 -2889 642 5 -0.005629 29.514145 28.754999 54.875008 # 5 -2890 642 5 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1 1026 1025 1027 -313 1 1038 1037 1039 -314 1 1178 1177 1179 -315 1 418 417 419 -316 1 542 541 543 -317 1 530 529 531 -318 1 1114 1113 1115 -319 1 1254 1253 1255 -320 1 430 429 431 - diff --git a/examples/PACKAGES/electrode/check_hybrid/cgil.settings b/examples/PACKAGES/electrode/check_hybrid/cgil.settings deleted file mode 100644 index 16a9148290..0000000000 --- a/examples/PACKAGES/electrode/check_hybrid/cgil.settings +++ /dev/null @@ -1,17 +0,0 @@ -#Roy-Maroncelli BMI-PF6 + carbon -bond_coeff 1 200 2.7076 -bond_coeff 2 200 3.8213 -angle_coeff 1 200 116.035 - -group BMI type 1 2 3 -fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 - -group bot molecule 641 -group top molecule 642 -group ele union bot top -group electrolyte type 1 2 3 4 - -set group bot charge 0 -set group top charge 0 -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on - diff --git a/examples/PACKAGES/electrode/check_hybrid/coul.in b/examples/PACKAGES/electrode/check_hybrid/coul.in deleted file mode 100644 index 9e9b7306df..0000000000 --- a/examples/PACKAGES/electrode/check_hybrid/coul.in +++ /dev/null @@ -1,32 +0,0 @@ -variable tag string coul -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style coul/long 16 -#processors * * 2 - -read_data "cap.data" - -pair_modify mix arithmetic -pair_coeff * * - -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = coul" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_hybrid/hybrid.in b/examples/PACKAGES/electrode/check_hybrid/hybrid.in deleted file mode 100644 index e9d4485717..0000000000 --- a/examples/PACKAGES/electrode/check_hybrid/hybrid.in +++ /dev/null @@ -1,37 +0,0 @@ -variable tag string hybrid -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style hybrid/overlay lj/cut 16 coul/long 16 -#processors * * 2 - -read_data "cap.data" - -pair_modify mix arithmetic -pair_coeff 1 1 lj/cut 0.61185 4.38 -pair_coeff 2 2 lj/cut 0.08604 3.41 -pair_coeff 3 3 lj/cut 0.43738 5.04 -pair_coeff 4 4 lj/cut 1.12572 5.06 -pair_coeff 5 5 lj/cut 0.05497 3.37 -pair_coeff * * coul/long - -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = hybrid" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_hybrid/lj.in b/examples/PACKAGES/electrode/check_hybrid/lj.in deleted file mode 100644 index 689dc94738..0000000000 --- a/examples/PACKAGES/electrode/check_hybrid/lj.in +++ /dev/null @@ -1,36 +0,0 @@ -variable tag string lj -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -#include "p3m3dc.settings" -boundary p p f -pair_style lj/cut 16 -#processors * * 2 - -read_data "cap.data" - -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = lj" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_hybrid/p3m3dc.settings b/examples/PACKAGES/electrode/check_hybrid/p3m3dc.settings deleted file mode 100644 index ccd852cf9b..0000000000 --- a/examples/PACKAGES/electrode/check_hybrid/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-7 -#kspace_modify gewald 0.2311815 -kspace_modify slab 3.0 -#kspace_modify mesh 24 24 210 -#kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/check_hybrid/ref.in b/examples/PACKAGES/electrode/check_hybrid/ref.in deleted file mode 100644 index 8125a90ef3..0000000000 --- a/examples/PACKAGES/electrode/check_hybrid/ref.in +++ /dev/null @@ -1,36 +0,0 @@ -variable tag string ref -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -#processors * * 2 - -read_data "cap.data" - -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -include "cgil.settings" - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = ref" - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/check_intel/.gitignore b/examples/PACKAGES/electrode/check_intel/.gitignore deleted file mode 100644 index 69c2c775ff..0000000000 --- a/examples/PACKAGES/electrode/check_intel/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -log* -*csv diff --git a/examples/PACKAGES/electrode/check_intel/cap.data b/examples/PACKAGES/electrode/check_intel/cap.data deleted file mode 100644 index 2b18fbf4db..0000000000 --- a/examples/PACKAGES/electrode/check_intel/cap.data +++ /dev/null @@ -1,4766 +0,0 @@ -LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 - - 3776 atoms - 640 bonds - 320 angles - 5 atom types - 2 bond types - 1 angle types - -0 32.2 xlo xhi -0 34.4 ylo yhi --68 68 zlo zhi - - Masses - - 1 67.070000 # 1 - 2 15.040000 # 2 - 3 57.119999 # 3 - 4 144.960007 # 4 - 5 12.001000 # 5 - - Atoms # full - -1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 -2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 -3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 -4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 -5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 -6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 -7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 -8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 -9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 -10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 -11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 -12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 -13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 -14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 -15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 -16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 -17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 -18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 -19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 -20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 -21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 -22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 -23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 -24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 -25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 -26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 -27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 -28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 -29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 -30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 -31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 -32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 -33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 -34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 -35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 -36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 -37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 -38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 -39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 -40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 -41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 -42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 -43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 -44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 -45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 -46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 -47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 -48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 -49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 -50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 -51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 -52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 -53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 -54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 -55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 -56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 -57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 -58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 -59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 -60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 -61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 -62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 -63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 -64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 -65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 -66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 -67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 -68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 -69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 -70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 -71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 -72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 -73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 -74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 -75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 -76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 -77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 -78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 -79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 -80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 -81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 -82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 -83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 -84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 -85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 -86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 -87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 -88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 -89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 -90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 -91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 -92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 -93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 -94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 -95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 -96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 -97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 -98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 -99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 -100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 -101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 -102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 -103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 -104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 -105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 -106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 -107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 -108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 -109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 -110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 -111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 -112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 -113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 -114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 -115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 -116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 -117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 -118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 -119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 -120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 -121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 -122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 -123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 -124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 -125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 -126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 -127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 -128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 -129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 -130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 -131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 -132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 -133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 -134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 -135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 -136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 -137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 -138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 -139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 -140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 -141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 -142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 -143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 -144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 -145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 -146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 -147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 -148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 -149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 -150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 -151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 -152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 -153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 -154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 -155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 -156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 -157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 -158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 -159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 -160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 -161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 -162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 -163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 -164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 -165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 -166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 -167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 -168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 -169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 -170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 -171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 -172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 -173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 -174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 -175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 -176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 -177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 -178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 -179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 -180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 -181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 -182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 -183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 -184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 -185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 -186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 -187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 -188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 -189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 -190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 -191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 -192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 -193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 -194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 -195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 -196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 -197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 -198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 -199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 -200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 -201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 -202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 -203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 -204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 -205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 -206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 -207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 -208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 -209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 -210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 -211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 -212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 -213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 -214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 -215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 -216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 -217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 -218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 -219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 -220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 -221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 -222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 -223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 -224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 -225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 -226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 -227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 -228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 -229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 -230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 -231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 -232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 -233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 -234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 -235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 -236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 -237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 -238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 -239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 -240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 -241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 -242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 -243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 -244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 -245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 -246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 -247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 -248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 -249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 -250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 -251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 -252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 -253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 -254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 -255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 -256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 -257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 -258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 -259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 -260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 -261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 -262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 -263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 -264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 -265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 -266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 -267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 -268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 -269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 -270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 -271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 -272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 -273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 -274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 -275 137 3 0.184800 33.160801 27.941422 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3 0.184800 29.828337 21.205038 -23.075207 # 3 -516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 -517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 -518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 -519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 -520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 -521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 -522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 -523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 -524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 -525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 -526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 -527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 -528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 -529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 -530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 -531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 -532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 -533 267 1 0.437400 20.442034 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21.090611 37.046753 # 4 -737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 -738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 -739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 -740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 -741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 -742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 -743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 -744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 -745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 -746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 -747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 -748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 -749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 -750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 -751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 -752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 -753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 -754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 -755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 -756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 -757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 -758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 -759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 -760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 -761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 -762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 -763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 -764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 -765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 -766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 -767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 -768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 -769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 -770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 -771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 -772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 -773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 -774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 -775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 -776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 -777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 -778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 -779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 -780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 -781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 -782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 -783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 -784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 -785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 -786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 -787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 -788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 -789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 -790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 -791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 -792 396 4 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-3.812210 # 2 -811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 -812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 -813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 -814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 -815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 -816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 -817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 -818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 -819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 -820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 -821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 -822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 -823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 -824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 -825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 -826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 -827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 -828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 -829 415 1 0.437400 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31.357733 20.727541 26.978165 # 2 -867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 -868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 -869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 -870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 -871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 -872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 -873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 -874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 -875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 -876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 -877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 -878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 -879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 -880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 -881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 -882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 -883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 -884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 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-904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 -905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 -906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 -907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 -908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 -909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 -910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 -911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 -912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 -913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 -914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 -915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 -916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 -917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 -918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 -919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 -920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 -921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 -922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 -923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 -924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 -925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 -926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 -927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 -928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 -929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 -930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 -931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 -932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 -933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 -934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 -935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 -936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 -937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 -938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 -939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 -940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 -941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 -942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 -943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 -944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 -945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 -946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 -947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 -948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 -949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 -950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 -951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 -952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 -953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 -954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 -955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 -956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 -957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 -958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 -959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 -960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 -961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 -962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 -963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 -964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 -965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 -966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 -967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 -968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 -969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 -970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 -971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 -972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 -973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 -974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 -975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 -976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 -977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 -978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 -979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 -980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 -981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 -982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 -983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 -984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 -985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 -986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 -987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 -988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 -989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 -990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 -991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 -992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 -993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 -994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 -995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 -996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 -997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 -998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 -999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 -1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 -1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 -1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 -1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 -1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 -1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 -1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 -1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 -1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 -1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 -1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 -1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 -1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 -1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 -1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 -1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 -1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 -1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 -1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 -1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 -1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 -1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 -1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 -1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 -1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 -1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 -1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 -1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 -1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 -1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 -1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 -1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 -1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 -1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 -1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 -1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 -1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 -1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 -1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 -1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 -1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 -1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 -1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 -1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 -1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 -1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 -1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 -1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 -1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 -1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 -1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 -1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 -1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 -1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 -1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 -1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 -1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 -1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 -1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 -1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 -1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 -1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 -1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 -1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 -1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 -1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 -1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 -1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 -1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 -1069 535 1 0.437400 5.499490 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1 1026 1025 1027 -313 1 1038 1037 1039 -314 1 1178 1177 1179 -315 1 418 417 419 -316 1 542 541 543 -317 1 530 529 531 -318 1 1114 1113 1115 -319 1 1254 1253 1255 -320 1 430 429 431 - diff --git a/examples/PACKAGES/electrode/check_intel/cgil.settings b/examples/PACKAGES/electrode/check_intel/cgil.settings deleted file mode 100644 index cc95b220e5..0000000000 --- a/examples/PACKAGES/electrode/check_intel/cgil.settings +++ /dev/null @@ -1,23 +0,0 @@ -#Roy-Maroncelli BMI-PF6 + carbon -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -bond_coeff 1 200 2.7076 -bond_coeff 2 200 3.8213 -angle_coeff 1 200 116.035 - -group BMI type 1 2 3 -fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 - -group bot molecule 641 -group top molecule 642 -group ele union bot top -group electrolyte type 1 2 3 4 - -group carbon type 5 -group carbon_neutral subtract carbon ele -neigh_modify exclude group carbon carbon_neutral diff --git a/examples/PACKAGES/electrode/check_intel/check.py b/examples/PACKAGES/electrode/check_intel/check.py deleted file mode 100755 index b57a7964d7..0000000000 --- a/examples/PACKAGES/electrode/check_intel/check.py +++ /dev/null @@ -1,12 +0,0 @@ -#!/bin/python3 - -import numpy as np - -nointel = np.loadtxt("ref_nointel.csv", skiprows=1) -intel = np.loadtxt("ref_intel.csv", skiprows=1) - -for matrix in [nointel, intel]: - assert matrix.shape == (6, 3), matrix.shape - -diff0 = np.sum(np.abs(nointel - intel)) -assert diff0 < 5e-4, diff0 diff --git a/examples/PACKAGES/electrode/check_intel/check.sh b/examples/PACKAGES/electrode/check_intel/check.sh deleted file mode 100755 index 1f856330d4..0000000000 --- a/examples/PACKAGES/electrode/check_intel/check.sh +++ /dev/null @@ -1,17 +0,0 @@ -#!/bin/bash -e - -lmpbin=$1 -if [ ! -f $lmpbin ]; then - echo "LAMMPS binary '$lmpbin' is not a file" - exit 1 -fi - - -rm -f *.csv -$lmpbin -i ref.in #> /dev/null -mv ref.csv ref_nointel.csv -$lmpbin -i ref.in -pk intel 0 omp 1 mode double -sf intel #> /dev/null -mv ref.csv ref_intel.csv - -python3 check.py -#rm *.csv log.lammps* diff --git a/examples/PACKAGES/electrode/check_intel/p3m3dc.settings b/examples/PACKAGES/electrode/check_intel/p3m3dc.settings deleted file mode 100644 index cdd555077e..0000000000 --- a/examples/PACKAGES/electrode/check_intel/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-7 -kspace_modify gewald 0.21 -kspace_modify slab 3.0 -kspace_modify mesh 32 32 200 -kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/check_intel/ref.in b/examples/PACKAGES/electrode/check_intel/ref.in deleted file mode 100644 index 2e3cfa1143..0000000000 --- a/examples/PACKAGES/electrode/check_intel/ref.in +++ /dev/null @@ -1,32 +0,0 @@ -variable tag string ref -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -include "p3m3dc.settings" -boundary p p f -pair_style lj/cut/coul/long 16 16 -#processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -neigh_modify check no # force neighbor list rebuild for cost testing - -#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = etypes" - -thermo 10 -timestep 2.5 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 50 diff --git a/examples/PACKAGES/electrode/example/conp.in b/examples/PACKAGES/electrode/example/conp.in deleted file mode 100644 index 050a9a0271..0000000000 --- a/examples/PACKAGES/electrode/example/conp.in +++ /dev/null @@ -1,30 +0,0 @@ -atom_style full -units real -bond_style harmonic -angle_style harmonic - -# Select one file for kspace settings -include "p3m3dc.settings" -# include "ew3dc.settings" -# include "ew2d.settings" - -boundary p p f -pair_style lj/cut/coul/long 15 12 -processors * * 2 - -read_data "cap.data" -include "mw.settings" - -dump alldump all custom 1000 all.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 298.0 298.0 241 -fix fxupdate bot electrode/conp -1.0 1.805132 couple top 1.0 write_inv fix_inv.csv symm on -compute q ele property/atom q -compute qtop top reduce sum c_q -compute qbot bot reduce sum c_q -compute qall ele reduce sum c_q -compute ctemp electrolyte temp - -thermo 100 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 200 - diff --git a/examples/PACKAGES/electrode/example/ew2d.settings b/examples/PACKAGES/electrode/example/ew2d.settings deleted file mode 100644 index 8a05e8d0ed..0000000000 --- a/examples/PACKAGES/electrode/example/ew2d.settings +++ /dev/null @@ -1,4 +0,0 @@ -kspace_style ewald/electrode 1.0e-6 -kspace_modify gewald 0.2311815 -kspace_modify kmax/ewald 10 10 29 -kspace_modify slab ew2d diff --git a/examples/PACKAGES/electrode/example/ew3dc.settings b/examples/PACKAGES/electrode/example/ew3dc.settings deleted file mode 100644 index 7e5959defc..0000000000 --- a/examples/PACKAGES/electrode/example/ew3dc.settings +++ /dev/null @@ -1,4 +0,0 @@ -kspace_style ewald/electrode 1.0e-6 -kspace_modify gewald 0.2311815 -kspace_modify kmax/ewald 10 10 88 -kspace_modify slab 3.0 diff --git a/examples/PACKAGES/electrode/example/mw.settings b/examples/PACKAGES/electrode/example/mw.settings deleted file mode 100644 index 191ccbaaab..0000000000 --- a/examples/PACKAGES/electrode/example/mw.settings +++ /dev/null @@ -1,17 +0,0 @@ -pair_modify mix arithmetic -pair_coeff 1 1 0.15540152963671128 3.166 -pair_coeff 4 4 0.09999999999999999 2.584 -pair_coeff 5 5 0.09999999999999999 4.401 -pair_coeff 6 6 5.29 2.951 -pair_coeff 7 7 5.29 2.951 -pair_coeff 2 2 0.0 0.0 -pair_coeff 3 3 0.0 0.0 -bond_coeff 1 450 0.9999965664194801 -bond_coeff 2 450 0.9999965664194801 -angle_coeff 1 55 109.46937551578806 -group SPC type 1 2 3 -fix fx_rattle_SPC SPC shake 1.0e-4 20 0 b 1 2 a 1 -group bot type 6 -group top type 7 -group ele type 6 7 -group electrolyte type 1 2 3 4 5 diff --git a/examples/PACKAGES/electrode/example/p3m3dc.settings b/examples/PACKAGES/electrode/example/p3m3dc.settings deleted file mode 100644 index 8d0c344161..0000000000 --- a/examples/PACKAGES/electrode/example/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-6 -kspace_modify gewald 0.2311815 -kspace_modify slab 3.0 -kspace_modify mesh 24 24 210 -kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/graph-il/.gitignore b/examples/PACKAGES/electrode/graph-il/.gitignore new file mode 100644 index 0000000000..8ee8bfa0f2 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/.gitignore @@ -0,0 +1 @@ +log.lammps* diff --git a/examples/PACKAGES/electrode/check_conq/cap.data b/examples/PACKAGES/electrode/graph-il/data.graph-il similarity index 99% rename from examples/PACKAGES/electrode/check_conq/cap.data rename to examples/PACKAGES/electrode/graph-il/data.graph-il index 2b18fbf4db..600adeb64f 100644 --- a/examples/PACKAGES/electrode/check_conq/cap.data +++ b/examples/PACKAGES/electrode/graph-il/data.graph-il @@ -13,11 +13,28 @@ LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 o Masses - 1 67.070000 # 1 - 2 15.040000 # 2 - 3 57.119999 # 3 - 4 144.960007 # 4 - 5 12.001000 # 5 + 1 67.070000 # Roy-Maroncelli BMI1 + 2 15.040000 # Roy-Maroncelli BMI2 + 3 57.119999 # Roy-Maroncelli BMI3 + 4 144.960007 # Roy-Maroncelli PF64 + 5 12.001000 # carbon 5 + +Pair Coeffs # lj/cut/coul/long + +1 0.61185 4.38 +2 0.08604 3.41 +3 0.43738 5.04 +4 1.12572 5.06 +5 0.05497 3.37 + +Bond Coeffs # harmonic + +1 200 2.7076 +2 200 3.8213 + +Angle Coeffs # harmonic + +1 200 116.035 Atoms # full diff --git a/examples/PACKAGES/electrode/graph-il/in.conp b/examples/PACKAGES/electrode/graph-il/in.conp new file mode 100644 index 0000000000..12fcd88541 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/in.conp @@ -0,0 +1,12 @@ +# electrodes with constant potential +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +kspace_modify slab 3.0 + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 diff --git a/examples/PACKAGES/electrode/graph-il/in.conq b/examples/PACKAGES/electrode/graph-il/in.conq new file mode 100644 index 0000000000..08429924d4 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/in.conq @@ -0,0 +1,18 @@ +# electrodes with constrained total charges +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +kspace_modify slab 3.0 + +fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes 5 # conq doesn't take symm option + +# ask fix conq to output electrode potentials to internal variables +variable vbot internal 0.0 +variable vtop internal 0.0 +fix_modify conq set v bot vbot +fix_modify conq set v top vtop + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 diff --git a/examples/PACKAGES/electrode/graph-il/in.conq2 b/examples/PACKAGES/electrode/graph-il/in.conq2 new file mode 100644 index 0000000000..46c9ecbf99 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/in.conq2 @@ -0,0 +1,35 @@ +# electrodes with constrained total charges imposed from dynamically computed potentials +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +kspace_modify slab 3.0 + +fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes 5 + +# get the four entries of electrode elastance matrix +variable me00 internal 0.0 +variable me01 internal 0.0 +variable me10 internal 0.0 +variable me11 internal 0.0 +fix_modify conp set me bot bot me00 +fix_modify conp set me bot top me01 +fix_modify conp set me top bot me10 +fix_modify conp set me top top me11 + +# get the 0V charges (qsb), and excess charge required to reach preset total charges +variable qsb_bot internal 0.0 +variable qsb_top internal 0.0 +fix_modify conp set qsb bot qsb_bot +fix_modify conp set qsb top qsb_top +variable qex_bot equal -1.0-v_qsb_bot # difference between desired and 0V charge +variable qex_top equal 1.0-v_qsb_top # difference between desired and 0V charge + +# calculate imposed potential as elastance * excess charge +# note: fix will wait until the run setup to look for its potential variables +variable vbot equal v_me00*v_qex_bot+v_me01*v_qex_top +variable vtop equal v_me10*v_qex_bot+v_me11*v_qex_top + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 diff --git a/examples/PACKAGES/electrode/graph-il/in.etypes b/examples/PACKAGES/electrode/graph-il/in.etypes new file mode 100644 index 0000000000..30edebdc77 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/in.etypes @@ -0,0 +1,12 @@ +# electrodes with constant potential and smart neighborlists +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +kspace_modify slab 3.0 + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 diff --git a/examples/PACKAGES/electrode/graph-il/in.ffield b/examples/PACKAGES/electrode/graph-il/in.ffield new file mode 100644 index 0000000000..3d07402ffd --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/in.ffield @@ -0,0 +1,11 @@ +# electrodes with constant potential using finite field +# for z-periodic graphene-ionic liquid supercapacitor + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 ffield yes + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 diff --git a/examples/PACKAGES/electrode/graph-il/in.ramp b/examples/PACKAGES/electrode/graph-il/in.ramp new file mode 100644 index 0000000000..da6053ff9d --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/in.ramp @@ -0,0 +1,13 @@ +# electrodes with equal-style ramped (electrode-)constant potential +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +kspace_modify slab 3.0 + +variable v equal ramp(2,4) +fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes 5 + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_v +run 500 diff --git a/examples/PACKAGES/electrode/graph-il/in.thermo b/examples/PACKAGES/electrode/graph-il/in.thermo new file mode 100644 index 0000000000..ce3a0a0e26 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/in.thermo @@ -0,0 +1,19 @@ +# electrodes with thermopotentiostat +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +kspace_modify slab 3.0 + +unfix nvt # remove NVT thermostat included from "settings.mod" +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 +# to compare to regular constant potential, switch previous line to this: +#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on +fix nve electrolyte nve + +# note ionic liquid does not reach 500K immediately +# because its thermal response time is finite +# run this about 10k steps (10ps) to reach preset temperature +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.1 new file mode 100644 index 0000000000..086f109958 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.036 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 57.15 | 57.15 | 57.15 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 + 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 +Loop time of 103.439 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.418 ns/day, 57.466 hours/ns, 4.834 timesteps/s +393.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 19.309 | 19.309 | 19.309 | 0.0 | 18.67 +Bond | 0.0018867 | 0.0018867 | 0.0018867 | 0.0 | 0.00 +Kspace | 23.047 | 23.047 | 23.047 | 0.0 | 22.28 +Neigh | 0.25707 | 0.25707 | 0.25707 | 0.0 | 0.25 +Comm | 0.070734 | 0.070734 | 0.070734 | 0.0 | 0.07 +Output | 0.0023085 | 0.0023085 | 0.0023085 | 0.0 | 0.00 +Modify | 60.73 | 60.73 | 60.73 | 0.0 | 58.71 +Other | | 0.01994 | | | 0.02 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12509 ave 12509 max 12509 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72633e+06 ave 1.72633e+06 max 1.72633e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1726328 +Ave neighs/atom = 457.18432 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:03:10 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.4 new file mode 100644 index 0000000000..f74768b08d --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conp.g++.4 @@ -0,0 +1,143 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.014 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 23.13 | 26.96 | 30.79 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 + 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 +Loop time of 49.6656 on 4 procs for 500 steps with 3776 atoms + +Performance: 0.870 ns/day, 27.592 hours/ns, 10.067 timesteps/s +95.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.968 | 6.1677 | 6.382 | 6.5 | 12.42 +Bond | 0.00071151 | 0.00078617 | 0.00090387 | 0.0 | 0.00 +Kspace | 17.345 | 17.558 | 17.755 | 3.8 | 35.35 +Neigh | 0.10939 | 0.10945 | 0.10948 | 0.0 | 0.22 +Comm | 0.15295 | 0.15474 | 0.15699 | 0.4 | 0.31 +Output | 0.00074458 | 0.0010336 | 0.0018799 | 1.5 | 0.00 +Modify | 25.634 | 25.641 | 25.645 | 0.1 | 51.63 +Other | | 0.03276 | | | 0.07 + +Nlocal: 944 ave 951 max 941 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 5923.25 ave 5941 max 5906 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 431582 ave 442090 max 419903 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1726328 +Ave neighs/atom = 457.18432 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:01:11 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.1 new file mode 100644 index 0000000000..5722e357ec --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.1 @@ -0,0 +1,153 @@ +LAMMPS (24 Mar 2022) +# electrodes with constrained total charges +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.012 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.000 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes 5 # conq doesn't take symm option +832 atoms in group conp_group + +# ask fix conq to output electrode potentials to internal variables +variable vbot internal 0.0 +variable vtop internal 0.0 +fix_modify conq set v bot vbot +fix_modify conq set v top vtop + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conq, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conq, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop + 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 + 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 + 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 + 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 + 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 + 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 + 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 + 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 + 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 + 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 + 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 +Loop time of 48.9361 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.883 ns/day, 27.187 hours/ns, 10.217 timesteps/s +393.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.652 | 17.652 | 17.652 | 0.0 | 36.07 +Bond | 0.0010418 | 0.0010418 | 0.0010418 | 0.0 | 0.00 +Kspace | 16.566 | 16.566 | 16.566 | 0.0 | 33.85 +Neigh | 0.21584 | 0.21584 | 0.21584 | 0.0 | 0.44 +Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 0.09 +Output | 0.0014585 | 0.0014585 | 0.0014585 | 0.0 | 0.00 +Modify | 14.445 | 14.445 | 14.445 | 0.0 | 29.52 +Other | | 0.0134 | | | 0.03 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12510 ave 12510 max 12510 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72559e+06 ave 1.72559e+06 max 1.72559e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:01:43 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.4 new file mode 100644 index 0000000000..96343114e6 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (24 Mar 2022) +# electrodes with constrained total charges +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.020 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conq bot electrode/conq -1.0 1.979 couple top 1.0 etypes 5 # conq doesn't take symm option +832 atoms in group conp_group + +# ask fix conq to output electrode potentials to internal variables +variable vbot internal 0.0 +variable vtop internal 0.0 +fix_modify conq set v bot vbot +fix_modify conq set v top vtop + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conq, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conq, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop + 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 + 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 + 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 + 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 + 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 + 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 + 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 + 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 + 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 + 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 + 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 +Loop time of 28.8336 on 4 procs for 500 steps with 3776 atoms + +Performance: 1.498 ns/day, 16.019 hours/ns, 17.341 timesteps/s +94.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.7721 | 5.9353 | 6.144 | 6.0 | 20.58 +Bond | 0.00057855 | 0.00067043 | 0.00074793 | 0.0 | 0.00 +Kspace | 13.485 | 13.694 | 13.857 | 4.0 | 47.49 +Neigh | 0.092021 | 0.092044 | 0.092068 | 0.0 | 0.32 +Comm | 0.11486 | 0.11638 | 0.11801 | 0.4 | 0.40 +Output | 0.00090452 | 0.001109 | 0.0017097 | 1.0 | 0.00 +Modify | 8.974 | 8.9761 | 8.978 | 0.1 | 31.13 +Other | | 0.01837 | | | 0.06 + +Nlocal: 944 ave 948 max 940 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 5920.5 ave 5941 max 5899 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 431397 ave 442329 max 421103 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:51 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.1 new file mode 100644 index 0000000000..4465ed311d --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.1 @@ -0,0 +1,170 @@ +LAMMPS (24 Mar 2022) +# electrodes with constrained total charges imposed from dynamically computed potentials +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.031 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes 5 +832 atoms in group conp_group + +# get the four entries of electrode elastance matrix +variable me00 internal 0.0 +variable me01 internal 0.0 +variable me10 internal 0.0 +variable me11 internal 0.0 +fix_modify conp set me bot bot me00 +fix_modify conp set me bot top me01 +fix_modify conp set me top bot me10 +fix_modify conp set me top top me11 + +# get the 0V charges (qsb), and excess charge required to reach preset total charges +variable qsb_bot internal 0.0 +variable qsb_top internal 0.0 +fix_modify conp set qsb bot qsb_bot +fix_modify conp set qsb top qsb_top +variable qex_bot equal -1.0-v_qsb_bot # difference between desired and 0V charge +variable qex_top equal 1.0-v_qsb_top # difference between desired and 0V charge + +# calculate imposed potential as elastance * excess charge +# note: fix will wait until the run setup to look for its potential variables +variable vbot equal v_me00*v_qex_bot+v_me01*v_qex_top +variable vtop equal v_me10*v_qex_bot+v_me11*v_qex_top + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop + 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 + 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 + 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 + 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 + 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 + 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 + 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 + 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 + 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 + 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 + 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 +Loop time of 62.9692 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.686 ns/day, 34.983 hours/ns, 7.940 timesteps/s +393.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 20.307 | 20.307 | 20.307 | 0.0 | 32.25 +Bond | 0.0020074 | 0.0020074 | 0.0020074 | 0.0 | 0.00 +Kspace | 23.562 | 23.562 | 23.562 | 0.0 | 37.42 +Neigh | 0.26149 | 0.26149 | 0.26149 | 0.0 | 0.42 +Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 0.09 +Output | 0.0023888 | 0.0023888 | 0.0023888 | 0.0 | 0.00 +Modify | 18.756 | 18.756 | 18.756 | 0.0 | 29.79 +Other | | 0.01897 | | | 0.03 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12510 ave 12510 max 12510 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72559e+06 ave 1.72559e+06 max 1.72559e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:02:26 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.4 new file mode 100644 index 0000000000..cf8ddf60a3 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-conq2.g++.4 @@ -0,0 +1,171 @@ +LAMMPS (24 Mar 2022) +# electrodes with constrained total charges imposed from dynamically computed potentials +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.019 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp v_vbot 1.979 couple top v_vtop etypes 5 +832 atoms in group conp_group + +# get the four entries of electrode elastance matrix +variable me00 internal 0.0 +variable me01 internal 0.0 +variable me10 internal 0.0 +variable me11 internal 0.0 +fix_modify conp set me bot bot me00 +fix_modify conp set me bot top me01 +fix_modify conp set me top bot me10 +fix_modify conp set me top top me11 + +# get the 0V charges (qsb), and excess charge required to reach preset total charges +variable qsb_bot internal 0.0 +variable qsb_top internal 0.0 +fix_modify conp set qsb bot qsb_bot +fix_modify conp set qsb top qsb_top +variable qex_bot equal -1.0-v_qsb_bot # difference between desired and 0V charge +variable qex_top equal 1.0-v_qsb_top # difference between desired and 0V charge + +# calculate imposed potential as elastance * excess charge +# note: fix will wait until the run setup to look for its potential variables +variable vbot equal v_me00*v_qex_bot+v_me01*v_qex_top +variable vtop equal v_me10*v_qex_bot+v_me11*v_qex_top + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_vbot v_vtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_vbot v_vtop + 0 0 0 25136984 25136984 -1 1 -9.931852 10.097344 + 50 20.206425 72.797911 25136825 25137033 -1 1 -9.4359366 9.5964514 + 100 55.931663 201.50563 25136587 25137163 -1 1 -8.0440112 8.1861787 + 150 81.389273 293.22204 25136533 25137371 -1 1 -6.1113109 6.2267114 + 200 92.867946 334.57639 25136646 25137603 -1 1 -4.1857807 4.2740694 + 250 97.518304 351.33028 25136809 25137814 -1 1 -2.8383703 2.9101475 + 300 102.36577 368.79431 25136933 25137987 -1 1 -2.3831643 2.4461115 + 350 113.66597 409.50566 25136960 25138131 -1 1 -2.7083563 2.7457811 + 400 122.8443 442.57252 25136991 25138256 -1 1 -3.4311003 3.3941657 + 450 128.63713 463.44243 25137048 25138373 -1 1 -4.132871 3.9852959 + 500 131.18361 472.61665 25137142 25138493 -1 1 -4.5104095 4.2567261 +Loop time of 33.4031 on 4 procs for 500 steps with 3776 atoms + +Performance: 1.293 ns/day, 18.557 hours/ns, 14.969 timesteps/s +94.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.1262 | 7.3913 | 7.611 | 6.8 | 22.13 +Bond | 0.0007191 | 0.00079089 | 0.00087005 | 0.0 | 0.00 +Kspace | 15.139 | 15.358 | 15.623 | 4.7 | 45.98 +Neigh | 0.10374 | 0.10377 | 0.10383 | 0.0 | 0.31 +Comm | 0.14245 | 0.14353 | 0.14563 | 0.3 | 0.43 +Output | 0.0012987 | 0.0015671 | 0.0022434 | 1.0 | 0.00 +Modify | 10.381 | 10.383 | 10.384 | 0.0 | 31.08 +Other | | 0.02134 | | | 0.06 + +Nlocal: 944 ave 948 max 940 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 5920.5 ave 5941 max 5899 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 431397 ave 442329 max 421103 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 1725588 +Ave neighs/atom = 456.98835 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:01:01 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.1 new file mode 100644 index 0000000000..3b2fe8b6a1 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential and smart neighborlists +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.024 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 + 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 +Loop time of 63.497 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.680 ns/day, 35.276 hours/ns, 7.874 timesteps/s +393.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 20.628 | 20.628 | 20.628 | 0.0 | 32.49 +Bond | 0.0019309 | 0.0019309 | 0.0019309 | 0.0 | 0.00 +Kspace | 23.61 | 23.61 | 23.61 | 0.0 | 37.18 +Neigh | 0.28156 | 0.28156 | 0.28156 | 0.0 | 0.44 +Comm | 0.061191 | 0.061191 | 0.061191 | 0.0 | 0.10 +Output | 0.0022666 | 0.0022666 | 0.0022666 | 0.0 | 0.00 +Modify | 18.891 | 18.891 | 18.891 | 0.0 | 29.75 +Other | | 0.02047 | | | 0.03 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12509 ave 12509 max 12509 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72633e+06 ave 1.72633e+06 max 1.72633e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1726328 +Ave neighs/atom = 457.18432 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:02:24 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.4 new file mode 100644 index 0000000000..ed34a0c735 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-etypes.g++.4 @@ -0,0 +1,148 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential and smart neighborlists +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.016 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 + 50 17.83755 64.26354 25137031 25137214 0.0045923944 -0.0045923944 + 100 48.393682 174.34846 25136774 25137273 -0.009514517 0.009514517 + 150 70.421272 253.7075 25136655 25137380 -0.033017005 0.033017005 + 200 82.204844 296.16031 25136667 25137514 -0.063668175 0.063668175 + 250 87.54223 315.38937 25136757 25137659 -0.096776257 0.096776257 + 300 91.704746 330.38571 25136865 25137810 -0.1283784 0.1283784 + 350 100.36017 361.56871 25136934 25137968 -0.15649799 0.15649799 + 400 111.37575 401.25467 25136986 25138133 -0.18065435 0.18065435 + 450 121.79848 438.80476 25137043 25138298 -0.19979365 0.19979365 + 500 126.95916 457.39718 25137145 25138453 -0.21037535 0.21037535 +Loop time of 30.7883 on 4 procs for 500 steps with 3776 atoms + +Performance: 1.403 ns/day, 17.105 hours/ns, 16.240 timesteps/s +94.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.5102 | 6.7303 | 6.9362 | 7.6 | 21.86 +Bond | 0.00064504 | 0.00071061 | 0.000779 | 0.0 | 0.00 +Kspace | 14.081 | 14.287 | 14.507 | 5.2 | 46.40 +Neigh | 0.11831 | 0.11841 | 0.11851 | 0.0 | 0.38 +Comm | 0.12216 | 0.12434 | 0.12651 | 0.6 | 0.40 +Output | 0.00083347 | 0.0010533 | 0.0017069 | 1.2 | 0.00 +Modify | 9.5052 | 9.5071 | 9.5093 | 0.1 | 30.88 +Other | | 0.01927 | | | 0.06 + +Nlocal: 944 ave 951 max 941 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 5923.25 ave 5941 max 5906 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 431582 ave 442090 max 419903 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1726328 +Ave neighs/atom = 457.18432 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:00:56 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.1 new file mode 100644 index 0000000000..b7c2eea523 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.1 @@ -0,0 +1,146 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential using finite field +# for z-periodic graphene-ionic liquid supercapacitor + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.022 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 ffield yes +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20949995 + grid = 32 32 90 + stencil order = 5 + estimated absolute RMS force accuracy = 3.5014341e-05 + estimated relative force accuracy = 1.0544465e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 147537 92160 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 49.5 | 49.5 | 49.5 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137187 25137187 0.0085209384 -0.0085209384 + 50 17.837642 64.263873 25137027 25137211 0.0045513522 -0.0045513522 + 100 48.393984 174.34955 25136771 25137269 -0.0097291786 0.0097291786 + 150 70.421823 253.70949 25136651 25137377 -0.033522793 0.033522793 + 200 82.205535 296.1628 25136664 25137510 -0.064555648 0.064555648 + 250 87.542843 315.39158 25136754 25137655 -0.098075546 0.098075546 + 300 91.705733 330.38927 25136862 25137806 -0.13006751 0.13006751 + 350 100.36128 361.5727 25136930 25137964 -0.15852814 0.15852814 + 400 111.37586 401.25505 25136982 25138129 -0.18297207 0.18297207 + 450 121.79814 438.80351 25137039 25138294 -0.2023394 0.2023394 + 500 126.95882 457.39597 25137142 25138449 -0.21305221 0.21305221 +Loop time of 36.7618 on 1 procs for 500 steps with 3776 atoms + +Performance: 1.175 ns/day, 20.423 hours/ns, 13.601 timesteps/s +393.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 19.737 | 19.737 | 19.737 | 0.0 | 53.69 +Bond | 0.00092668 | 0.00092668 | 0.00092668 | 0.0 | 0.00 +Kspace | 6.5854 | 6.5854 | 6.5854 | 0.0 | 17.91 +Neigh | 0.33914 | 0.33914 | 0.33914 | 0.0 | 0.92 +Comm | 0.090124 | 0.090124 | 0.090124 | 0.0 | 0.25 +Output | 0.0013975 | 0.0013975 | 0.0013975 | 0.0 | 0.00 +Modify | 9.9834 | 9.9834 | 9.9834 | 0.0 | 27.16 +Other | | 0.02455 | | | 0.07 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 23654 ave 23654 max 23654 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.86369e+06 ave 1.86369e+06 max 1.86369e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1863691 +Ave neighs/atom = 493.56224 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:01:39 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.4 new file mode 100644 index 0000000000..205c08d88e --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ffield.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (24 Mar 2022) +# electrodes with constant potential using finite field +# for z-periodic graphene-ionic liquid supercapacitor + +boundary p p p # ffield uses periodic z-boundary and no slab +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.016 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp + +fix conp bot electrode/conp -1.0 1.979 couple top 1.0 symm on etypes 5 ffield yes +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20949995 + grid = 32 32 90 + stencil order = 5 + estimated absolute RMS force accuracy = 3.5014341e-05 + estimated relative force accuracy = 1.0544465e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 46644 23552 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 21.96 | 22.27 | 22.77 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137187 25137187 0.0085209384 -0.0085209384 + 50 17.837642 64.263873 25137027 25137211 0.0045513522 -0.0045513522 + 100 48.393984 174.34955 25136771 25137269 -0.0097291786 0.0097291786 + 150 70.421823 253.70949 25136651 25137377 -0.033522793 0.033522793 + 200 82.205535 296.1628 25136664 25137510 -0.064555648 0.064555648 + 250 87.542843 315.39158 25136754 25137655 -0.098075546 0.098075546 + 300 91.705733 330.38927 25136862 25137806 -0.13006751 0.13006751 + 350 100.36128 361.5727 25136930 25137964 -0.15852814 0.15852814 + 400 111.37586 401.25505 25136982 25138129 -0.18297207 0.18297207 + 450 121.79814 438.80351 25137039 25138294 -0.2023394 0.2023394 + 500 126.95882 457.39597 25137142 25138449 -0.21305221 0.21305221 +Loop time of 19.3932 on 4 procs for 500 steps with 3776 atoms + +Performance: 2.228 ns/day, 10.774 hours/ns, 25.782 timesteps/s +96.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.1247 | 7.6399 | 8.1323 | 13.3 | 39.39 +Bond | 0.00072445 | 0.00077581 | 0.00085933 | 0.0 | 0.00 +Kspace | 5.098 | 5.5905 | 6.1036 | 15.6 | 28.83 +Neigh | 0.145 | 0.14517 | 0.14532 | 0.0 | 0.75 +Comm | 0.24683 | 0.25127 | 0.25907 | 1.0 | 1.30 +Output | 0.00084146 | 0.0011298 | 0.0019741 | 1.5 | 0.01 +Modify | 5.6957 | 5.7129 | 5.729 | 0.6 | 29.46 +Other | | 0.05153 | | | 0.27 + +Nlocal: 944 ave 951 max 941 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 10122.8 ave 10136 max 10101 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 465923 ave 510116 max 422901 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 1863691 +Ave neighs/atom = 493.56224 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:00:44 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.1 new file mode 100644 index 0000000000..1dfcbac360 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.1 @@ -0,0 +1,148 @@ +LAMMPS (24 Mar 2022) +# electrodes with equal-style ramped (electrode-)constant potential +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.014 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +variable v equal ramp(2,4) +fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes 5 +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_v +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_v + 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 2 + 50 17.839699 64.271283 25137031 25137214 -0.0067894391 0.0067894391 2.2 + 100 48.411618 174.41308 25136774 25137273 -0.033422174 0.033422174 2.4 + 150 70.478909 253.91515 25136654 25137380 -0.071583953 0.071583953 2.6 + 200 82.322716 296.58497 25136666 25137513 -0.11962095 0.11962095 2.8 + 250 87.739905 316.10153 25136754 25137658 -0.17281469 0.17281469 3 + 300 91.974584 331.35786 25136861 25137808 -0.22657123 0.22657123 3.2 + 350 100.73048 362.90284 25136928 25137965 -0.27817429 0.27817429 3.4 + 400 111.78597 402.73256 25136977 25138129 -0.32659395 0.32659395 3.6 + 450 122.14181 440.04167 25137033 25138291 -0.37054363 0.37054363 3.8 + 500 127.32331 458.70912 25137133 25138444 -0.40653009 0.40653009 4 +Loop time of 50.8569 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.849 ns/day, 28.254 hours/ns, 9.831 timesteps/s +393.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.166 | 18.166 | 18.166 | 0.0 | 35.72 +Bond | 0.00091918 | 0.00091918 | 0.00091918 | 0.0 | 0.00 +Kspace | 17.267 | 17.267 | 17.267 | 0.0 | 33.95 +Neigh | 0.27635 | 0.27635 | 0.27635 | 0.0 | 0.54 +Comm | 0.044714 | 0.044714 | 0.044714 | 0.0 | 0.09 +Output | 0.0018345 | 0.0018345 | 0.0018345 | 0.0 | 0.00 +Modify | 15.086 | 15.086 | 15.086 | 0.0 | 29.66 +Other | | 0.01409 | | | 0.03 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12511 ave 12511 max 12511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72628e+06 ave 1.72628e+06 max 1.72628e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1726280 +Ave neighs/atom = 457.17161 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:01:50 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.4 new file mode 100644 index 0000000000..ca7625acd6 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-ramp.g++.4 @@ -0,0 +1,149 @@ +LAMMPS (24 Mar 2022) +# electrodes with equal-style ramped (electrode-)constant potential +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.024 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +variable v equal ramp(2,4) +fix conp bot electrode/conp 0.0 1.979 couple top v_v symm on etypes 5 +832 atoms in group conp_group + +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop v_v +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/conp, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop v_v + 0 0 0 25137191 25137191 0.0085142912 -0.0085142912 2 + 50 17.839699 64.271283 25137031 25137214 -0.0067894391 0.0067894391 2.2 + 100 48.411618 174.41308 25136774 25137273 -0.033422174 0.033422174 2.4 + 150 70.478909 253.91515 25136654 25137380 -0.071583953 0.071583953 2.6 + 200 82.322716 296.58497 25136666 25137513 -0.11962095 0.11962095 2.8 + 250 87.739905 316.10153 25136754 25137658 -0.17281469 0.17281469 3 + 300 91.974584 331.35786 25136861 25137808 -0.22657123 0.22657123 3.2 + 350 100.73048 362.90284 25136928 25137965 -0.27817429 0.27817429 3.4 + 400 111.78597 402.73256 25136977 25138129 -0.32659395 0.32659395 3.6 + 450 122.14181 440.04167 25137033 25138291 -0.37054363 0.37054363 3.8 + 500 127.32331 458.70912 25137133 25138444 -0.40653009 0.40653009 4 +Loop time of 31.7642 on 4 procs for 500 steps with 3776 atoms + +Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s +94.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.7949 | 7.0359 | 7.3092 | 7.9 | 22.15 +Bond | 0.00069874 | 0.00073747 | 0.00077928 | 0.0 | 0.00 +Kspace | 14.375 | 14.648 | 14.89 | 5.5 | 46.12 +Neigh | 0.12057 | 0.1206 | 0.12062 | 0.0 | 0.38 +Comm | 0.13412 | 0.13439 | 0.13483 | 0.1 | 0.42 +Output | 0.0010019 | 0.0013088 | 0.0020937 | 1.3 | 0.00 +Modify | 9.8017 | 9.8025 | 9.8031 | 0.0 | 30.86 +Other | | 0.02036 | | | 0.06 + +Nlocal: 944 ave 951 max 941 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 5924.75 ave 5941 max 5910 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 431570 ave 442073 max 419253 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1726280 +Ave neighs/atom = 457.17161 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 7 +Dangerous builds = 0 +Total wall time: 0:00:58 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 new file mode 100644 index 0000000000..0f3e864496 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (24 Mar 2022) +# electrodes with thermopotentiostat +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +unfix nvt # remove NVT thermostat included from "settings.mod" +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 +832 atoms in group conp_group +# to compare to regular constant potential, switch previous line to this: +#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on +fix nve electrolyte nve + +# note ionic liquid does not reach 500K immediately +# because its thermal response time is finite +# run this about 10k steps (10ps) to reach preset temperature +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 307242 204800 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/thermo, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/thermo, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137187 25137187 0.12767613 -0.12767613 + 50 16.63971 59.94807 25137031 25137203 0.11714714 -0.11714714 + 100 40.785523 146.93846 25136782 25137202 0.1278358 -0.1278358 + 150 53.394067 192.3634 25136654 25137204 0.080257143 -0.080257143 + 200 56.419019 203.26143 25136624 25137205 0.024756489 -0.024756489 + 250 54.922935 197.87147 25136640 25137205 -0.024533719 0.024533719 + 300 52.884861 190.52888 25136660 25137205 -0.066341094 0.066341094 + 350 52.41676 188.84244 25136666 25137206 -0.089546252 0.089546252 + 400 54.366979 195.86852 25136646 25137206 -0.10239753 0.10239753 + 450 54.906542 197.81241 25136642 25137208 -0.099987401 0.099987401 + 500 54.33841 195.7656 25136642 25137201 -0.21295942 0.21295942 +Loop time of 57.1461 on 1 procs for 500 steps with 3776 atoms + +Performance: 0.756 ns/day, 31.748 hours/ns, 8.749 timesteps/s +394.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.46 | 21.46 | 21.46 | 0.0 | 37.55 +Bond | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.00 +Kspace | 18.682 | 18.682 | 18.682 | 0.0 | 32.69 +Neigh | 0.21613 | 0.21613 | 0.21613 | 0.0 | 0.38 +Comm | 0.048817 | 0.048817 | 0.048817 | 0.0 | 0.09 +Output | 0.0017289 | 0.0017289 | 0.0017289 | 0.0 | 0.00 +Modify | 16.721 | 16.721 | 16.721 | 0.0 | 29.26 +Other | | 0.01639 | | | 0.03 + +Nlocal: 3776 ave 3776 max 3776 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12504 ave 12504 max 12504 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.72597e+06 ave 1.72597e+06 max 1.72597e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1725966 +Ave neighs/atom = 457.08845 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:01:53 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 new file mode 100644 index 0000000000..4aa17e09d6 --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (24 Mar 2022) +# electrodes with thermopotentiostat +# for graphene-ionic liquid supercapacitor + +boundary p p f # slab calculation +include settings.mod # styles, groups, computes and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" +Reading data file ... + orthogonal box = (0 0 -68) to (32.2 34.4 68) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3776 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 640 bonds + reading angles ... + 320 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.020 seconds + +group bot molecule 641 +416 atoms in group bot +group top molecule 642 +416 atoms in group top + +group bmi type 1 2 3 +960 atoms in group bmi +group electrolyte type 1 2 3 4 +1280 atoms in group electrolyte + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 320 = # of frozen angles + find clusters CPU = 0.001 seconds + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp +kspace_modify slab 3.0 + +unfix nvt # remove NVT thermostat included from "settings.mod" +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 +832 atoms in group conp_group +# to compare to regular constant potential, switch previous line to this: +#fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on +fix nve electrolyte nve + +# note ionic liquid does not reach 500K immediately +# because its thermal response time is finite +# run this about 10k steps (10ps) to reach preset temperature +thermo 50 +thermo_style custom step temp c_ctemp epair etotal c_qbot c_qtop +run 500 +PPPM/electrode initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.20904498 + grid = 32 32 200 + stencil order = 5 + estimated absolute RMS force accuracy = 3.7023506e-05 + estimated relative force accuracy = 1.1149519e-07 + using double precision MKL FFT + 3d grid and FFT values/proc = 151593 85504 + generated 10 of 10 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 = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 4 4 16 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/thermo, occasional, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) fix electrode/thermo, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes + Step Temp c_ctemp E_pair TotEng c_qbot c_qtop + 0 0 0 25137187 25137187 0.12767613 -0.12767613 + 50 16.63971 59.94807 25137031 25137203 0.11714714 -0.11714714 + 100 40.785523 146.93846 25136782 25137202 0.1278358 -0.1278358 + 150 53.394067 192.3634 25136654 25137204 0.080257143 -0.080257143 + 200 56.419019 203.26143 25136624 25137205 0.024756489 -0.024756489 + 250 54.922935 197.87147 25136640 25137205 -0.024533719 0.024533719 + 300 52.884861 190.52888 25136660 25137205 -0.066341094 0.066341094 + 350 52.41676 188.84244 25136666 25137206 -0.089546252 0.089546252 + 400 54.366979 195.86852 25136646 25137206 -0.10239753 0.10239753 + 450 54.906542 197.81241 25136642 25137208 -0.099987401 0.099987401 + 500 54.33841 195.7656 25136642 25137201 -0.21295942 0.21295942 +Loop time of 35.5912 on 4 procs for 500 steps with 3776 atoms + +Performance: 1.214 ns/day, 19.773 hours/ns, 14.048 timesteps/s +94.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6394 | 7.8432 | 8.0506 | 6.5 | 22.04 +Bond | 0.0007217 | 0.0007899 | 0.0008878 | 0.0 | 0.00 +Kspace | 16.214 | 16.422 | 16.624 | 4.5 | 46.14 +Neigh | 0.094438 | 0.094566 | 0.094678 | 0.0 | 0.27 +Comm | 0.15777 | 0.16435 | 0.17055 | 1.4 | 0.46 +Output | 0.0011138 | 0.0013714 | 0.0020178 | 1.0 | 0.00 +Modify | 11.027 | 11.035 | 11.044 | 0.2 | 31.00 +Other | | 0.03023 | | | 0.08 + +Nlocal: 944 ave 951 max 940 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Nghost: 5918.5 ave 5940 max 5899 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 431492 ave 442132 max 419533 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 1725966 +Ave neighs/atom = 457.08845 +Ave special neighs/atom = 0.50847458 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:01:01 diff --git a/examples/PACKAGES/electrode/graph-il/settings.mod b/examples/PACKAGES/electrode/graph-il/settings.mod new file mode 100644 index 0000000000..dcdaf7bfcd --- /dev/null +++ b/examples/PACKAGES/electrode/graph-il/settings.mod @@ -0,0 +1,27 @@ +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 16 +bond_style harmonic +angle_style harmonic +kspace_style pppm/electrode 1e-7 +# kspace_modify in main script because ffield is periodic + +read_data "data.graph-il" + +group bot molecule 641 +group top molecule 642 + +group bmi type 1 2 3 +group electrolyte type 1 2 3 4 + +fix nvt electrolyte nvt temp 500.0 500.0 100 +fix shake bmi shake 1e-4 20 0 b 1 2 a 1 + +variable q atom q +compute qtop top reduce sum v_q +compute qbot bot reduce sum v_q +compute ctemp electrolyte temp diff --git a/examples/PACKAGES/electrode/planar/.gitignore b/examples/PACKAGES/electrode/planar/.gitignore new file mode 100644 index 0000000000..8ee8bfa0f2 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/.gitignore @@ -0,0 +1 @@ +log.lammps* diff --git a/examples/PACKAGES/electrode/check_amat/charged.data b/examples/PACKAGES/electrode/planar/data.au-vac similarity index 100% rename from examples/PACKAGES/electrode/check_amat/charged.data rename to examples/PACKAGES/electrode/planar/data.au-vac diff --git a/examples/PACKAGES/electrode/planar/in.planar-ewald-ew2d b/examples/PACKAGES/electrode/planar/in.planar-ewald-ew2d new file mode 100644 index 0000000000..8795f22ece --- /dev/null +++ b/examples/PACKAGES/electrode/planar/in.planar-ewald-ew2d @@ -0,0 +1,14 @@ +boundary p p f +kspace_style ewald/electrode 1.0e-7 +kspace_modify slab ew2d + +include "settings.mod" # styles, computes, groups and fixes + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 diff --git a/examples/PACKAGES/electrode/planar/in.planar-ewald-ew3dc b/examples/PACKAGES/electrode/planar/in.planar-ewald-ew3dc new file mode 100644 index 0000000000..fe2b716b96 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/in.planar-ewald-ew3dc @@ -0,0 +1,14 @@ +boundary p p f +kspace_style ewald/electrode 1.0e-7 +kspace_modify slab 3.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 diff --git a/examples/PACKAGES/electrode/planar/in.planar-ewald-ffield b/examples/PACKAGES/electrode/planar/in.planar-ewald-ffield new file mode 100644 index 0000000000..6ffe19dcfb --- /dev/null +++ b/examples/PACKAGES/electrode/planar/in.planar-ewald-ffield @@ -0,0 +1,13 @@ +boundary p p p # finite field, fully periodic +kspace_style ewald/electrode 1.0e-7 + +include "settings.mod" # styles, computes, groups and fixes + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on ffield yes + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 diff --git a/examples/PACKAGES/electrode/planar/in.planar-pppm-ew3dc b/examples/PACKAGES/electrode/planar/in.planar-pppm-ew3dc new file mode 100644 index 0000000000..7f4a888b37 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/in.planar-pppm-ew3dc @@ -0,0 +1,15 @@ +boundary p p f +kspace_style pppm/electrode 1.0e-7 +kspace_modify slab 3.0 + +include "settings.mod" # styles, computes, groups and fixes + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 + diff --git a/examples/PACKAGES/electrode/planar/in.planar-pppm-ffield b/examples/PACKAGES/electrode/planar/in.planar-pppm-ffield new file mode 100644 index 0000000000..87c2dbb80c --- /dev/null +++ b/examples/PACKAGES/electrode/planar/in.planar-pppm-ffield @@ -0,0 +1,13 @@ +boundary p p p # finite field, fully periodic +kspace_style pppm/electrode 1.0e-7 + +include "settings.mod" # styles, computes, groups and fixes + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on ffield yes + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.1 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.1 new file mode 100644 index 0000000000..b01114e64c --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.1 @@ -0,0 +1,139 @@ +LAMMPS (24 Mar 2022) +boundary p p f +kspace_style ewald/electrode 1.0e-7 +kspace_modify slab ew2d + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.006 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.15955673 + estimated absolute RMS force accuracy = 4.0330163e-05 + estimated relative force accuracy = 1.2145309e-07 + KSpace vectors: actual max1d max3d = 90 5 665 + kxmax kymax kzmax = 3 3 5 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 15.93 | 15.93 | 15.93 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030920491 0.030920491 0.031376826 -1.4543703 + 2 0.4 -0.061840982 0.061840982 0.062753652 -1.4543704 + 3 0.6 -0.092761473 0.092761473 0.094130479 -1.4543704 + 4 0.8 -0.12368196 0.12368196 0.1255073 -1.4543704 + 5 1 -0.15460245 0.15460245 0.15688413 -1.4543704 + 6 1.2 -0.18552295 0.18552295 0.18826096 -1.4543704 + 7 1.4 -0.21644344 0.21644344 0.21963778 -1.4543704 + 8 1.6 -0.24736393 0.24736393 0.25101461 -1.4543704 + 9 1.8 -0.27828442 0.27828442 0.28239144 -1.4543704 + 10 2 -0.30920491 0.30920491 0.31376826 -1.4543704 +Loop time of 0.0912872 on 1 procs for 10 steps with 288 atoms + +Performance: 9.465 ns/day, 2.536 hours/ns, 109.544 timesteps/s +400.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0086713 | 0.0086713 | 0.0086713 | 0.0 | 9.50 +Bond | 3.759e-06 | 3.759e-06 | 3.759e-06 | 0.0 | 0.00 +Kspace | 0.04575 | 0.04575 | 0.04575 | 0.0 | 50.12 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00018224 | 0.00018224 | 0.00018224 | 0.0 | 0.20 +Output | 0.0027569 | 0.0027569 | 0.0027569 | 0.0 | 3.02 +Modify | 0.03386 | 0.03386 | 0.03386 | 0.0 | 37.09 +Other | | 6.314e-05 | | | 0.07 + +Nlocal: 288 ave 288 max 288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1170 ave 1170 max 1170 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26496 ave 26496 max 26496 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.4 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.4 new file mode 100644 index 0000000000..29a0d660a1 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew2d.g++.4 @@ -0,0 +1,140 @@ +LAMMPS (24 Mar 2022) +boundary p p f +kspace_style ewald/electrode 1.0e-7 +kspace_modify slab ew2d + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.15955673 + estimated absolute RMS force accuracy = 4.0330163e-05 + estimated relative force accuracy = 1.2145309e-07 + KSpace vectors: actual max1d max3d = 90 5 665 + kxmax kymax kzmax = 3 3 5 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 15.96 | 15.96 | 15.96 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030920491 0.030920491 0.031376826 -1.4543703 + 2 0.4 -0.061840982 0.061840982 0.062753652 -1.4543704 + 3 0.6 -0.092761473 0.092761473 0.094130479 -1.4543704 + 4 0.8 -0.12368196 0.12368196 0.1255073 -1.4543704 + 5 1 -0.15460245 0.15460245 0.15688413 -1.4543704 + 6 1.2 -0.18552295 0.18552295 0.18826096 -1.4543704 + 7 1.4 -0.21644344 0.21644344 0.21963778 -1.4543704 + 8 1.6 -0.24736393 0.24736393 0.25101461 -1.4543704 + 9 1.8 -0.27828442 0.27828442 0.28239144 -1.4543704 + 10 2 -0.30920491 0.30920491 0.31376826 -1.4543704 +Loop time of 0.0456609 on 4 procs for 10 steps with 288 atoms + +Performance: 18.922 ns/day, 1.268 hours/ns, 219.006 timesteps/s +86.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0019389 | 0.0024013 | 0.0030807 | 0.9 | 5.26 +Bond | 1.493e-06 | 1.7132e-06 | 1.935e-06 | 0.0 | 0.00 +Kspace | 0.016165 | 0.016695 | 0.017072 | 0.3 | 36.56 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0030891 | 0.0037595 | 0.0040145 | 0.6 | 8.23 +Output | 0.0024177 | 0.0027885 | 0.0037099 | 1.0 | 6.11 +Modify | 0.01944 | 0.019746 | 0.020327 | 0.2 | 43.24 +Other | | 0.0002691 | | | 0.59 + +Nlocal: 72 ave 72 max 72 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1062 ave 1062 max 1062 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 6624 ave 6936 max 6312 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.1 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.1 new file mode 100644 index 0000000000..d5292ad6ef --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.1 @@ -0,0 +1,139 @@ +LAMMPS (24 Mar 2022) +boundary p p f +kspace_style ewald/electrode 1.0e-7 +kspace_modify slab 3.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.15955673 + estimated absolute RMS force accuracy = 3.1187248e-05 + estimated relative force accuracy = 9.3919471e-08 + KSpace vectors: actual max1d max3d = 266 12 7812 + kxmax kymax kzmax = 3 3 12 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 27.27 | 27.27 | 27.27 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030925182 0.030925182 0.031376826 -1.4394194 + 2 0.4 -0.061850364 0.061850364 0.062753652 -1.4394194 + 3 0.6 -0.092775546 0.092775546 0.094130479 -1.4394194 + 4 0.8 -0.12370073 0.12370073 0.1255073 -1.4394195 + 5 1 -0.15462591 0.15462591 0.15688413 -1.4394195 + 6 1.2 -0.18555109 0.18555109 0.18826096 -1.4394195 + 7 1.4 -0.21647627 0.21647627 0.21963778 -1.4394195 + 8 1.6 -0.24740146 0.24740146 0.25101461 -1.4394195 + 9 1.8 -0.27832664 0.27832664 0.28239144 -1.4394195 + 10 2 -0.30925182 0.30925182 0.31376826 -1.4394195 +Loop time of 0.0672288 on 1 procs for 10 steps with 288 atoms + +Performance: 12.852 ns/day, 1.867 hours/ns, 148.746 timesteps/s +400.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0071442 | 0.0071442 | 0.0071442 | 0.0 | 10.63 +Bond | 2.976e-06 | 2.976e-06 | 2.976e-06 | 0.0 | 0.00 +Kspace | 0.0097903 | 0.0097903 | 0.0097903 | 0.0 | 14.56 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00023514 | 0.00023514 | 0.00023514 | 0.0 | 0.35 +Output | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 4.43 +Modify | 0.047009 | 0.047009 | 0.047009 | 0.0 | 69.92 +Other | | 6.809e-05 | | | 0.10 + +Nlocal: 288 ave 288 max 288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1170 ave 1170 max 1170 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26496 ave 26496 max 26496 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.4 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.4 new file mode 100644 index 0000000000..92c5bf3cea --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ew3dc.g++.4 @@ -0,0 +1,140 @@ +LAMMPS (24 Mar 2022) +boundary p p f +kspace_style ewald/electrode 1.0e-7 +kspace_modify slab 3.0 # ew3dc + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.008 seconds + read_data CPU = 0.123 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.15955673 + estimated absolute RMS force accuracy = 3.1187248e-05 + estimated relative force accuracy = 9.3919471e-08 + KSpace vectors: actual max1d max3d = 266 12 7812 + kxmax kymax kzmax = 3 3 12 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 27.31 | 27.31 | 27.31 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030925182 0.030925182 0.031376826 -1.4394194 + 2 0.4 -0.061850364 0.061850364 0.062753652 -1.4394194 + 3 0.6 -0.092775546 0.092775546 0.094130479 -1.4394194 + 4 0.8 -0.12370073 0.12370073 0.1255073 -1.4394195 + 5 1 -0.15462591 0.15462591 0.15688413 -1.4394195 + 6 1.2 -0.18555109 0.18555109 0.18826096 -1.4394195 + 7 1.4 -0.21647627 0.21647627 0.21963778 -1.4394195 + 8 1.6 -0.24740146 0.24740146 0.25101461 -1.4394195 + 9 1.8 -0.27832664 0.27832664 0.28239144 -1.4394195 + 10 2 -0.30925182 0.30925182 0.31376826 -1.4394195 +Loop time of 0.0459561 on 4 procs for 10 steps with 288 atoms + +Performance: 18.801 ns/day, 1.277 hours/ns, 217.599 timesteps/s +95.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0021527 | 0.0026891 | 0.0037845 | 1.3 | 5.85 +Bond | 1.303e-06 | 1.9462e-06 | 3.206e-06 | 0.0 | 0.00 +Kspace | 0.0066254 | 0.0077509 | 0.0083577 | 0.8 | 16.87 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00285 | 0.0057275 | 0.0067088 | 2.2 | 12.46 +Output | 0.0024325 | 0.0034682 | 0.0065316 | 3.0 | 7.55 +Modify | 0.025911 | 0.025969 | 0.026007 | 0.0 | 56.51 +Other | | 0.0003494 | | | 0.76 + +Nlocal: 72 ave 72 max 72 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1062 ave 1062 max 1062 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 6624 ave 6936 max 6312 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.1 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.1 new file mode 100644 index 0000000000..b0172323a3 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.1 @@ -0,0 +1,138 @@ +LAMMPS (24 Mar 2022) +boundary p p p # finite field, fully periodic +kspace_style ewald/electrode 1.0e-7 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.010 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on ffield yes +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.15955673 + estimated absolute RMS force accuracy = 4.0330163e-05 + estimated relative force accuracy = 1.2145309e-07 + KSpace vectors: actual max1d max3d = 95 5 665 + kxmax kymax kzmax = 3 3 5 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.01 | 16.01 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030908718 0.030908718 0.031376826 -1.491893 + 2 0.4 -0.061817435 0.061817435 0.062753652 -1.491893 + 3 0.6 -0.092726153 0.092726153 0.094130479 -1.491893 + 4 0.8 -0.12363487 0.12363487 0.1255073 -1.491893 + 5 1 -0.15454359 0.15454359 0.15688413 -1.491893 + 6 1.2 -0.18545231 0.18545231 0.18826096 -1.491893 + 7 1.4 -0.21636102 0.21636102 0.21963778 -1.491893 + 8 1.6 -0.24726974 0.24726974 0.25101461 -1.491893 + 9 1.8 -0.27817846 0.27817846 0.28239144 -1.491893 + 10 2 -0.30908718 0.30908718 0.31376826 -1.491893 +Loop time of 0.0481838 on 1 procs for 10 steps with 288 atoms + +Performance: 17.931 ns/day, 1.338 hours/ns, 207.539 timesteps/s +390.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0071719 | 0.0071719 | 0.0071719 | 0.0 | 14.88 +Bond | 2.946e-06 | 2.946e-06 | 2.946e-06 | 0.0 | 0.01 +Kspace | 0.0038758 | 0.0038758 | 0.0038758 | 0.0 | 8.04 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00053561 | 0.00053561 | 0.00053561 | 0.0 | 1.11 +Output | 0.0025385 | 0.0025385 | 0.0025385 | 0.0 | 5.27 +Modify | 0.033951 | 0.033951 | 0.033951 | 0.0 | 70.46 +Other | | 0.0001075 | | | 0.22 + +Nlocal: 288 ave 288 max 288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2628 ave 2628 max 2628 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26496 ave 26496 max 26496 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.4 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.4 new file mode 100644 index 0000000000..b1ee1bec45 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-ewald-ffield.g++.4 @@ -0,0 +1,139 @@ +LAMMPS (24 Mar 2022) +boundary p p p # finite field, fully periodic +kspace_style ewald/electrode 1.0e-7 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.026 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on ffield yes +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Ewald/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.15955673 + estimated absolute RMS force accuracy = 4.0330163e-05 + estimated relative force accuracy = 1.2145309e-07 + KSpace vectors: actual max1d max3d = 95 5 665 + kxmax kymax kzmax = 3 3 5 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 15.97 | 15.97 | 15.97 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030908718 0.030908718 0.031376826 -1.491893 + 2 0.4 -0.061817435 0.061817435 0.062753652 -1.491893 + 3 0.6 -0.092726153 0.092726153 0.094130479 -1.491893 + 4 0.8 -0.12363487 0.12363487 0.1255073 -1.491893 + 5 1 -0.15454359 0.15454359 0.15688413 -1.491893 + 6 1.2 -0.18545231 0.18545231 0.18826096 -1.491893 + 7 1.4 -0.21636102 0.21636102 0.21963778 -1.491893 + 8 1.6 -0.24726974 0.24726974 0.25101461 -1.491893 + 9 1.8 -0.27817846 0.27817846 0.28239144 -1.491893 + 10 2 -0.30908718 0.30908718 0.31376826 -1.491893 +Loop time of 0.0294825 on 4 procs for 10 steps with 288 atoms + +Performance: 29.306 ns/day, 0.819 hours/ns, 339.184 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0020718 | 0.0025674 | 0.0029431 | 0.7 | 8.71 +Bond | 1.423e-06 | 2.0293e-06 | 2.615e-06 | 0.0 | 0.01 +Kspace | 0.0028016 | 0.0031772 | 0.0035529 | 0.5 | 10.78 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0023552 | 0.0032209 | 0.0035502 | 0.9 | 10.92 +Output | 0.0011969 | 0.0016057 | 0.002676 | 1.5 | 5.45 +Modify | 0.018358 | 0.018553 | 0.018654 | 0.1 | 62.93 +Other | | 0.0003563 | | | 1.21 + +Nlocal: 72 ave 72 max 72 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1629 ave 1629 max 1629 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 6624 ave 6936 max 6312 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.1 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.1 new file mode 100644 index 0000000000..ff0ae7698a --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (24 Mar 2022) +boundary p p f +kspace_style pppm/electrode 1.0e-7 +kspace_modify slab 3.0 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +PPPM/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.16696028 + grid = 8 8 25 + stencil order = 5 + estimated absolute RMS force accuracy = 2.7967012e-05 + estimated relative force accuracy = 8.4221827e-08 + using double precision MKL FFT + 3d grid and FFT values/proc = 4563 1600 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) +Per MPI rank memory allocation (min/avg/max) = 7.93 | 7.93 | 7.93 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030912769 0.030912769 0.031376826 -1.4789807 + 2 0.4 -0.061825538 0.061825538 0.062753652 -1.4789807 + 3 0.6 -0.092738307 0.092738307 0.094130479 -1.4789807 + 4 0.8 -0.12365108 0.12365108 0.1255073 -1.4789807 + 5 1 -0.15456384 0.15456384 0.15688413 -1.4789807 + 6 1.2 -0.18547661 0.18547661 0.18826096 -1.4789807 + 7 1.4 -0.21638938 0.21638938 0.21963778 -1.4789807 + 8 1.6 -0.24730215 0.24730215 0.25101461 -1.4789807 + 9 1.8 -0.27821492 0.27821492 0.28239144 -1.4789807 + 10 2 -0.30912769 0.30912769 0.31376826 -1.4789807 +Loop time of 0.0784857 on 1 procs for 10 steps with 288 atoms + +Performance: 11.008 ns/day, 2.180 hours/ns, 127.412 timesteps/s +400.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0075859 | 0.0075859 | 0.0075859 | 0.0 | 9.67 +Bond | 2.817e-06 | 2.817e-06 | 2.817e-06 | 0.0 | 0.00 +Kspace | 0.020841 | 0.020841 | 0.020841 | 0.0 | 26.55 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.25 +Output | 0.0032534 | 0.0032534 | 0.0032534 | 0.0 | 4.15 +Modify | 0.046545 | 0.046545 | 0.046545 | 0.0 | 59.30 +Other | | 6.246e-05 | | | 0.08 + +Nlocal: 288 ave 288 max 288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1170 ave 1170 max 1170 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26496 ave 26496 max 26496 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.4 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.4 new file mode 100644 index 0000000000..4fcb219a89 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ew3dc.g++.4 @@ -0,0 +1,144 @@ +LAMMPS (24 Mar 2022) +boundary p p f +kspace_style pppm/electrode 1.0e-7 +kspace_modify slab 3.0 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.014 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +PPPM/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.16696028 + grid = 8 8 25 + stencil order = 5 + estimated absolute RMS force accuracy = 2.7967012e-05 + estimated relative force accuracy = 8.4221827e-08 + using double precision MKL FFT + 3d grid and FFT values/proc = 2691 672 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) +Per MPI rank memory allocation (min/avg/max) = 7.716 | 7.765 | 7.814 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030912769 0.030912769 0.031376826 -1.4789807 + 2 0.4 -0.061825538 0.061825538 0.062753652 -1.4789807 + 3 0.6 -0.092738307 0.092738307 0.094130479 -1.4789807 + 4 0.8 -0.12365108 0.12365108 0.1255073 -1.4789807 + 5 1 -0.15456384 0.15456384 0.15688413 -1.4789807 + 6 1.2 -0.18547661 0.18547661 0.18826096 -1.4789807 + 7 1.4 -0.21638938 0.21638938 0.21963778 -1.4789807 + 8 1.6 -0.24730215 0.24730215 0.25101461 -1.4789807 + 9 1.8 -0.27821492 0.27821492 0.28239144 -1.4789807 + 10 2 -0.30912769 0.30912769 0.31376826 -1.4789807 +Loop time of 0.0296999 on 4 procs for 10 steps with 288 atoms + +Performance: 29.091 ns/day, 0.825 hours/ns, 336.701 timesteps/s +91.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0021578 | 0.0022153 | 0.0022978 | 0.1 | 7.46 +Bond | 1.161e-06 | 1.435e-06 | 1.943e-06 | 0.0 | 0.00 +Kspace | 0.0054884 | 0.0057437 | 0.0059072 | 0.2 | 19.34 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0015424 | 0.0025686 | 0.0031306 | 1.2 | 8.65 +Output | 0.0019229 | 0.0023315 | 0.0033526 | 1.2 | 7.85 +Modify | 0.016192 | 0.016494 | 0.016902 | 0.2 | 55.54 +Other | | 0.0003449 | | | 1.16 + +Nlocal: 72 ave 72 max 72 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1062 ave 1062 max 1062 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 6624 ave 6936 max 6312 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.1 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.1 new file mode 100644 index 0000000000..be13b1ca10 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (24 Mar 2022) +boundary p p p # finite field, fully periodic +kspace_style pppm/electrode 1.0e-7 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.006 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on ffield yes +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +PPPM/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.17138393 + grid = 8 8 12 + stencil order = 5 + estimated absolute RMS force accuracy = 1.8143403e-05 + estimated relative force accuracy = 5.4638319e-08 + using double precision MKL FFT + 3d grid and FFT values/proc = 2873 768 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) +Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030902 0.030902 0.031376826 -1.5133027 + 2 0.4 -0.061804 0.061804 0.062753652 -1.5133028 + 3 0.6 -0.092705999 0.092705999 0.094130479 -1.5133028 + 4 0.8 -0.123608 0.123608 0.1255073 -1.5133028 + 5 1 -0.15451 0.15451 0.15688413 -1.5133028 + 6 1.2 -0.185412 0.185412 0.18826096 -1.5133028 + 7 1.4 -0.216314 0.216314 0.21963778 -1.5133028 + 8 1.6 -0.247216 0.247216 0.25101461 -1.5133028 + 9 1.8 -0.278118 0.278118 0.28239144 -1.5133028 + 10 2 -0.30902 0.30902 0.31376826 -1.5133028 +Loop time of 0.054016 on 1 procs for 10 steps with 288 atoms + +Performance: 15.995 ns/day, 1.500 hours/ns, 185.130 timesteps/s +400.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0081119 | 0.0081119 | 0.0081119 | 0.0 | 15.02 +Bond | 4.802e-06 | 4.802e-06 | 4.802e-06 | 0.0 | 0.01 +Kspace | 0.0053539 | 0.0053539 | 0.0053539 | 0.0 | 9.91 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00052577 | 0.00052577 | 0.00052577 | 0.0 | 0.97 +Output | 0.0033476 | 0.0033476 | 0.0033476 | 0.0 | 6.20 +Modify | 0.036562 | 0.036562 | 0.036562 | 0.0 | 67.69 +Other | | 0.0001102 | | | 0.20 + +Nlocal: 288 ave 288 max 288 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2628 ave 2628 max 2628 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26496 ave 26496 max 26496 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.4 b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.4 new file mode 100644 index 0000000000..619ed2bc48 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/log.26Apr2022.planar-pppm-ffield.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (24 Mar 2022) +boundary p p p # finite field, fully periodic +kspace_style pppm/electrode 1.0e-7 + +include "settings.mod" # styles, computes, groups and fixes +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" +processors * * 2 + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" +Reading data file ... + orthogonal box = (0.285001 -0.368323 -1.043333) to (25.325067 24.671743 43.303354) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 288 atoms + reading velocities ... + 288 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.022 seconds + +group bot molecule 1 +144 atoms in group bot +group top molecule 2 +144 atoms in group top + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero + +# constant potential electrodes with ramping potential difference +fix conp bot electrode/conp 0 1.979 couple top v_v symm on ffield yes +288 atoms in group conp_group + +thermo 1 +# thermo: step, imposed potential, bottom charge, top charge, theory charge, percent deviation +thermo_style custom step v_v c_qbot c_qtop v_qtheory v_percdev + +run 10 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +PPPM/electrode initialization ... +WARNING: System is not charge neutral, net charge = 0.000219 (src/kspace.cpp:327) + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.17138393 + grid = 8 8 12 + stencil order = 5 + estimated absolute RMS force accuracy = 1.8143403e-05 + estimated relative force accuracy = 5.4638319e-08 + using double precision MKL FFT + 3d grid and FFT values/proc = 1287 192 + generated 1 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 = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 4 4 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix electrode/conp, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +WARNING: Using kspace solver on system with no charge (src/kspace.cpp:314) +Per MPI rank memory allocation (min/avg/max) = 7.712 | 7.712 | 7.712 Mbytes + Step v_v c_qbot c_qtop v_qtheory v_percdev + 0 0 0 0 0 0 + 1 0.2 -0.030902 0.030902 0.031376826 -1.5133027 + 2 0.4 -0.061804 0.061804 0.062753652 -1.5133028 + 3 0.6 -0.092705999 0.092705999 0.094130479 -1.5133028 + 4 0.8 -0.123608 0.123608 0.1255073 -1.5133028 + 5 1 -0.15451 0.15451 0.15688413 -1.5133028 + 6 1.2 -0.185412 0.185412 0.18826096 -1.5133028 + 7 1.4 -0.216314 0.216314 0.21963778 -1.5133028 + 8 1.6 -0.247216 0.247216 0.25101461 -1.5133028 + 9 1.8 -0.278118 0.278118 0.28239144 -1.5133028 + 10 2 -0.30902 0.30902 0.31376826 -1.5133028 +Loop time of 0.0301351 on 4 procs for 10 steps with 288 atoms + +Performance: 28.671 ns/day, 0.837 hours/ns, 331.839 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0020768 | 0.0022701 | 0.0024074 | 0.3 | 7.53 +Bond | 1.271e-06 | 2.2107e-06 | 4.237e-06 | 0.0 | 0.01 +Kspace | 0.0039171 | 0.0040631 | 0.0042468 | 0.2 | 13.48 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0020711 | 0.0032953 | 0.0038884 | 1.3 | 10.93 +Output | 0.0013425 | 0.001877 | 0.0031692 | 1.7 | 6.23 +Modify | 0.018076 | 0.018252 | 0.018479 | 0.1 | 60.57 +Other | | 0.0003755 | | | 1.25 + +Nlocal: 72 ave 72 max 72 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1629 ave 1629 max 1629 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 6624 ave 6936 max 6312 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 26496 +Ave neighs/atom = 92 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/electrode/planar/settings.mod b/examples/PACKAGES/electrode/planar/settings.mod new file mode 100644 index 0000000000..cb422852f3 --- /dev/null +++ b/examples/PACKAGES/electrode/planar/settings.mod @@ -0,0 +1,35 @@ +# set boundary in main script because ffield is periodic +units real +# distribute electrode atoms among all processors: +if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2" + +atom_style full +pair_style lj/cut/coul/long 14 +# kspace_style and _modify in main script to test different approaches + +read_data "data.au-vac" + +group bot molecule 1 +group top molecule 2 + +# ramping potential difference +variable v equal ramp(0,2) + +# get electrode charges +variable q atom q +compute qbot bot reduce sum v_q +compute qtop top reduce sum v_q + +# get theoretical charges: +# calculate distance dz between electrodes +compute zbot bot reduce max z +compute ztop top reduce min z +variable dz equal c_ztop-c_zbot + +# calculate theoretical capacitance as eps0 * area / dz +variable eps0 equal 55.26349406/10000 # epsilon zero +variable capac equal "v_eps0 * lx * ly / v_dz" + +# calculate theoretical charges and deviation of constant potential charges from theory +variable qtheory equal "v_capac * v_v" +variable percdev equal "100 * (c_qtop - v_qtheory) / (v_qtheory + 1e-9)" # avoid divide-by-zero diff --git a/examples/PACKAGES/electrode/planar/test.sh b/examples/PACKAGES/electrode/planar/test.sh new file mode 100644 index 0000000000..7b6bbf4aca --- /dev/null +++ b/examples/PACKAGES/electrode/planar/test.sh @@ -0,0 +1,17 @@ +#!/bin/bash -e + +lmpbin=$1 +if [ ! -f $lmpbin ]; then + echo "LAMMPS binary '$lmpbin' is not a file" + exit 1 +fi + +for file in in.*; do + echo "$file" + echo "1 proc" + $lmpbin -i $file > /dev/null + grep ' 1.2 ' log.lammps + echo "2 procs" + mpirun -np 2 $lmpbin -i $file > /dev/null + grep ' 1.2 ' log.lammps +done diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/.gitignore b/examples/PACKAGES/electrode/test_cgil_2d3d/.gitignore deleted file mode 100644 index d5cf0bc13e..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -log.lammps* -fix_inv* -printout* -*lammpstrj diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/cap.data b/examples/PACKAGES/electrode/test_cgil_2d3d/cap.data deleted file mode 100644 index 2b18fbf4db..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/cap.data +++ /dev/null @@ -1,4766 +0,0 @@ -LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Oct 26 13:05:08 AEST 2021 - - 3776 atoms - 640 bonds - 320 angles - 5 atom types - 2 bond types - 1 angle types - -0 32.2 xlo xhi -0 34.4 ylo yhi --68 68 zlo zhi - - Masses - - 1 67.070000 # 1 - 2 15.040000 # 2 - 3 57.119999 # 3 - 4 144.960007 # 4 - 5 12.001000 # 5 - - Atoms # full - -1 1 1 0.437400 8.377842 31.090574 -9.637913 # 1 -2 1 2 0.157800 10.887448 30.521875 -10.101788 # 2 -3 1 3 0.184800 7.272466 32.073307 -6.141911 # 3 -4 2 4 -0.780000 11.760302 6.359865 -37.432594 # 4 -5 3 1 0.437400 3.942210 0.867467 -45.959846 # 1 -6 3 2 0.157800 6.352199 0.209895 -46.791821 # 2 -7 3 3 0.184800 2.954508 -0.392299 -42.479385 # 3 -8 4 4 -0.780000 16.747454 2.762512 -32.722454 # 4 -9 5 1 0.437400 19.594852 21.385227 -27.056160 # 1 -10 5 2 0.157800 20.186417 23.876759 -26.150558 # 2 -11 5 3 0.184800 19.609961 21.227692 -30.830250 # 3 -12 6 4 -0.780000 5.658314 25.254398 -36.917946 # 4 -13 7 1 0.437400 21.993908 31.412422 -41.110790 # 1 -14 7 2 0.157800 22.411909 29.000330 -40.127850 # 2 -15 7 3 0.184800 20.282719 31.462616 -44.560482 # 3 -16 8 4 -0.780000 0.948395 6.456004 -50.344910 # 4 -17 9 1 0.437400 21.447792 21.981026 -40.000439 # 1 -18 9 2 0.157800 19.999342 24.093969 -39.141792 # 2 -19 9 3 0.184800 21.106684 20.782623 -43.564484 # 3 -20 10 4 -0.780000 26.555077 22.179291 -38.507450 # 4 -21 11 1 0.437400 18.462698 7.556019 -33.020561 # 1 -22 11 2 0.157800 15.809868 6.893346 -32.950809 # 2 -23 11 3 0.184800 20.654657 6.130154 -35.759186 # 3 -24 12 4 -0.780000 8.370227 5.161283 -30.969379 # 4 -25 13 1 0.437400 6.405509 7.848012 -10.937832 # 1 -26 13 2 0.157800 4.879797 5.803501 -11.777061 # 2 -27 13 3 0.184800 9.117421 6.904697 -8.418682 # 3 -28 14 4 -0.780000 30.487459 19.327774 -28.062172 # 4 -29 15 1 0.437400 9.155499 1.897949 -27.102772 # 1 -30 15 2 0.157800 10.636008 2.293577 -24.898048 # 2 -31 15 3 0.184800 11.110759 0.424876 -30.033436 # 3 -32 16 4 -0.780000 24.704716 12.807979 -50.970406 # 4 -33 17 1 0.437400 13.822549 22.253498 2.853340 # 1 -34 17 2 0.157800 11.862744 20.840822 1.750702 # 2 -35 17 3 0.184800 13.634246 26.029482 2.443916 # 3 -36 18 4 -0.780000 30.294611 27.713549 -4.222897 # 4 -37 19 1 0.437400 16.182053 30.727917 -50.769142 # 1 -38 19 2 0.157800 16.597721 32.146152 -48.461311 # 2 -39 19 3 0.184800 13.319056 28.205923 -50.839211 # 3 -40 20 4 -0.780000 18.673235 7.867237 -50.732002 # 4 -41 21 1 0.437400 34.661335 1.591209 23.132263 # 1 -42 21 2 0.157800 36.280521 3.755250 23.305626 # 2 -43 21 3 0.184800 32.183174 1.324821 25.977936 # 3 -44 22 4 -0.780000 16.538393 5.528272 -19.064106 # 4 -45 23 1 0.437400 29.295609 15.240917 -19.714855 # 1 -46 23 2 0.157800 30.421743 17.718899 -19.920494 # 2 -47 23 3 0.184800 28.479504 13.604928 -23.079777 # 3 -48 24 4 -0.780000 5.971047 11.864598 -35.846073 # 4 -49 25 1 0.437400 25.322813 18.769016 -13.835705 # 1 -50 25 2 0.157800 23.728437 16.688927 -13.082436 # 2 -51 25 3 0.184800 26.586643 18.851721 -17.351250 # 3 -52 26 4 -0.780000 16.396397 4.828085 -45.233139 # 4 -53 27 1 0.437400 9.493782 10.920381 16.552879 # 1 -54 27 2 0.157800 10.339980 8.415776 16.951210 # 2 -55 27 3 0.184800 5.733734 11.501054 17.141747 # 3 -56 28 4 -0.780000 14.733603 8.990183 2.565598 # 4 -57 29 1 0.437400 11.198462 14.636230 -51.035080 # 1 -58 29 2 0.157800 10.992471 17.252277 -51.155159 # 2 -59 29 3 0.184800 14.583501 13.259755 -49.840126 # 3 -60 30 4 -0.780000 18.176743 26.908743 -49.438862 # 4 -61 31 1 0.437400 21.993908 3.914853 -19.796959 # 1 -62 31 2 0.157800 20.454561 5.027728 -17.929413 # 2 -63 31 3 0.184800 20.368824 1.950209 -22.641861 # 3 -64 32 4 -0.780000 14.765908 18.402273 -50.610695 # 4 -65 33 1 0.437400 30.223614 18.715033 41.896034 # 1 -66 33 2 0.157800 30.940468 16.118259 42.160507 # 2 -67 33 3 0.184800 29.889015 20.010214 38.340759 # 3 -68 34 4 -0.780000 23.753248 12.941927 -8.982204 # 4 -69 35 1 0.437400 9.339381 31.113096 -22.124542 # 1 -70 35 2 0.157800 11.177335 29.724566 -20.963387 # 2 -71 35 3 0.184800 5.538306 30.442369 -21.452351 # 3 -72 36 4 -0.780000 28.379519 12.564457 -42.058945 # 4 -73 37 1 0.437400 28.076857 9.673163 -16.075905 # 1 -74 37 2 0.157800 26.452387 9.169716 -13.968082 # 2 -75 37 3 0.184800 31.058634 11.844553 -15.267551 # 3 -76 38 4 -0.780000 27.392061 29.406277 1.270920 # 4 -77 39 1 0.437400 16.549816 24.659765 -5.539001 # 1 -78 39 2 0.157800 18.953663 25.653849 -6.422253 # 2 -79 39 3 0.184800 16.310905 20.892721 -5.969288 # 3 -80 40 4 -0.780000 20.962601 6.664948 -23.479675 # 4 -81 41 1 0.437400 9.209300 0.946875 2.146263 # 1 -82 41 2 0.157800 8.375140 3.466094 2.327797 # 2 -83 41 3 0.184800 9.002818 -0.931817 -1.158485 # 3 -84 42 4 -0.780000 15.946827 21.997772 -45.301933 # 4 -85 43 1 0.437400 23.305645 19.793379 -0.138489 # 1 -86 43 2 0.157800 24.574635 20.658304 -2.436264 # 2 -87 43 3 0.184800 25.554844 19.491577 2.935379 # 3 -88 44 4 -0.780000 29.721718 9.357779 -20.516209 # 4 -89 45 1 0.437400 9.748784 27.436024 -45.727943 # 1 -90 45 2 0.157800 7.465805 25.998217 -45.493759 # 2 -91 45 3 0.184800 12.851552 25.344156 -46.557522 # 3 -92 46 4 -0.780000 22.722187 27.333241 10.116852 # 4 -93 47 1 0.437400 11.195392 20.477951 -32.725212 # 1 -94 47 2 0.157800 9.381881 21.850882 -34.272060 # 2 -95 47 3 0.184800 14.603891 22.106279 -32.484459 # 3 -96 48 4 -0.780000 21.062096 24.414406 -2.735138 # 4 -97 49 1 0.437400 29.010757 -0.785188 -41.613739 # 1 -98 49 2 0.157800 26.463810 -0.830199 -40.690811 # 2 -99 49 3 0.184800 30.813335 2.545235 -41.835503 # 3 -100 50 4 -0.780000 19.281504 8.394091 -9.215958 # 4 -101 51 1 0.437400 5.382308 25.624979 -11.039261 # 1 -102 51 2 0.157800 5.892680 27.263020 -8.921646 # 2 -103 51 3 0.184800 7.098902 22.274971 -10.692276 # 3 -104 52 4 -0.780000 19.278803 23.558733 -35.368961 # 4 -105 53 1 0.437400 19.873560 28.532675 27.264030 # 1 -106 53 2 0.157800 21.794428 30.353333 26.974251 # 2 -107 53 3 0.184800 16.850143 29.735521 29.197845 # 3 -108 54 4 -0.780000 9.862528 28.136080 -41.055946 # 4 -109 55 1 0.437400 24.216946 -0.844765 -34.854332 # 1 -110 55 2 0.157800 23.374308 -2.067476 -32.476822 # 2 -111 55 3 0.184800 21.551586 1.406066 -36.361595 # 3 -112 56 4 -0.780000 13.718632 30.675377 -46.072113 # 4 -113 57 1 0.437400 21.826487 2.277059 -10.104065 # 1 -114 57 2 0.157800 19.819023 1.397848 -11.794552 # 2 -115 57 3 0.184800 21.223621 1.956508 -6.362743 # 3 -116 58 4 -0.780000 8.163130 10.252901 -49.756851 # 4 -117 59 1 0.437400 23.526867 25.810516 -35.403496 # 1 -118 59 2 0.157800 22.872044 23.887175 -33.548050 # 2 -119 59 3 0.184800 20.899710 28.395332 -36.366184 # 3 -120 60 4 -0.780000 6.912441 12.617866 -42.118233 # 4 -121 61 1 0.437400 12.105586 13.305356 -16.202583 # 1 -122 61 2 0.157800 11.666088 12.605743 -13.638741 # 2 -123 61 3 0.184800 15.402799 15.035483 -16.846241 # 3 -124 62 4 -0.780000 21.549376 31.899530 -9.260292 # 4 -125 63 1 0.437400 3.709810 12.134890 -50.097931 # 1 -126 63 2 0.157800 4.120687 9.581092 -50.948128 # 2 -127 63 3 0.184800 0.258810 13.586458 -50.709084 # 3 -128 64 4 -0.780000 9.536406 4.424911 -45.966164 # 4 -129 65 1 0.437400 25.859226 0.416412 -46.724678 # 1 -130 65 2 0.157800 23.549591 -0.466113 -45.739281 # 2 -131 65 3 0.184800 27.751717 -2.232869 -48.720375 # 3 -132 66 4 -0.780000 6.856675 17.238581 -50.783257 # 4 -133 67 1 0.437400 31.508572 1.821591 -51.017365 # 1 -134 67 2 0.157800 30.437712 2.785115 -48.781475 # 2 -135 67 3 0.184800 32.442596 -1.896554 -50.852524 # 3 -136 68 4 -0.780000 0.723119 23.877546 -45.216938 # 4 -137 69 1 0.437400 27.925035 0.058559 -24.831203 # 1 -138 69 2 0.157800 27.482836 -2.613555 -24.536087 # 2 -139 69 3 0.184800 24.770432 2.022727 -25.909344 # 3 -140 70 4 -0.780000 2.095044 11.287894 -46.011158 # 4 -141 71 1 0.437400 9.592049 2.649231 -50.626038 # 1 -142 71 2 0.157800 10.369338 1.041472 -48.574890 # 2 -143 71 3 0.184800 11.206078 6.038723 -50.966324 # 3 -144 72 4 -0.780000 0.755179 27.181692 -50.096138 # 4 -145 73 1 0.437400 19.249199 4.170694 -40.935505 # 1 -146 73 2 0.157800 19.051805 3.066496 -43.420807 # 2 -147 73 3 0.184800 16.890678 7.207090 -40.576611 # 3 -148 74 4 -0.780000 7.390509 14.127173 12.391327 # 4 -149 75 1 0.437400 16.698444 18.896355 30.086540 # 1 -150 75 2 0.157800 17.116446 16.770287 28.518723 # 2 -151 75 3 0.184800 18.710943 18.940199 33.309898 # 3 -152 76 4 -0.780000 4.310956 2.086634 -14.594330 # 4 -153 77 1 0.437400 7.382893 18.442215 -14.275051 # 1 -154 77 2 0.157800 9.149481 16.725046 -12.993748 # 2 -155 77 3 0.184800 7.215103 18.075850 -18.047993 # 3 -156 78 4 -0.780000 26.431629 15.135708 12.028740 # 4 -157 79 1 0.437400 32.212528 32.268833 -13.484932 # 1 -158 79 2 0.157800 34.682339 33.042194 -14.196465 # 2 -159 79 3 0.184800 31.213036 33.254154 -9.918587 # 3 -160 80 4 -0.780000 0.826668 0.410457 18.002785 # 4 -161 81 1 0.437400 9.252415 10.254377 -21.776653 # 1 -162 81 2 0.157800 11.203744 9.835588 -23.493660 # 2 -163 81 3 0.184800 8.562706 13.825075 -20.798321 # 3 -164 82 4 -0.780000 19.541542 13.213860 -22.037025 # 4 -165 83 1 0.437400 19.670395 32.520916 9.443474 # 1 -166 83 2 0.157800 19.068758 34.038296 7.356674 # 2 -167 83 3 0.184800 20.894674 34.292149 12.628815 # 3 -168 84 4 -0.780000 26.052319 29.528612 -36.865486 # 4 -169 85 1 0.437400 33.045586 19.407034 -45.924213 # 1 -170 85 2 0.157800 35.223049 19.995836 -44.405434 # 2 -171 85 3 0.184800 31.063915 16.157618 -45.106064 # 3 -172 86 4 -0.780000 10.659347 1.155737 14.683075 # 4 -173 87 1 0.437400 21.741117 32.340794 -15.745243 # 1 -174 87 2 0.157800 19.786226 32.049473 -13.804565 # 2 -175 87 3 0.184800 20.432943 32.383556 -19.233315 # 3 -176 88 4 -0.780000 11.460957 34.166550 -19.549126 # 4 -177 89 1 0.437400 16.660242 23.038834 -50.980873 # 1 -178 89 2 0.157800 14.415219 23.147833 -49.600563 # 2 -179 89 3 0.184800 19.402126 21.360376 -48.963448 # 3 -180 90 4 -0.780000 30.226070 7.358065 -36.296997 # 4 -181 91 1 0.437400 18.826038 8.822854 -45.650654 # 1 -182 91 2 0.157800 19.584166 11.372601 -45.117172 # 2 -183 91 3 0.184800 21.491520 6.004735 -45.804184 # 3 -184 92 4 -0.780000 3.525928 5.121390 -8.035164 # 4 -185 93 1 0.437400 7.272220 29.476761 15.210251 # 1 -186 93 2 0.157800 9.717093 30.774549 15.171242 # 2 -187 93 3 0.184800 7.258585 25.699564 14.700638 # 3 -188 94 4 -0.780000 8.306476 26.287586 -50.553772 # 4 -189 95 1 0.437400 28.435898 1.293737 -31.591297 # 1 -190 95 2 0.157800 29.706854 0.075340 -29.588505 # 2 -191 95 3 0.184800 28.927845 5.076708 -31.781528 # 3 -192 96 4 -0.780000 24.206259 22.905312 -50.580414 # 4 -193 97 1 0.437400 24.201468 15.355199 -2.940254 # 1 -194 97 2 0.157800 22.002260 13.957006 -3.608635 # 2 -195 97 3 0.184800 26.122948 16.869591 -5.954262 # 3 -196 98 4 -0.780000 26.178469 14.437407 -15.287651 # 4 -197 99 1 0.437400 35.336918 21.783218 -35.074196 # 1 -198 99 2 0.157800 36.874912 23.048004 -33.237373 # 2 -199 99 3 0.184800 31.672432 21.336527 -34.095177 # 3 -200 100 4 -0.780000 25.766241 0.628407 15.007874 # 4 -201 101 1 0.437400 31.583992 5.921834 -45.810894 # 1 -202 101 2 0.157800 29.734615 5.831862 -47.795555 # 2 -203 101 3 0.184800 30.851906 8.346949 -42.973763 # 3 -204 102 4 -0.780000 20.055353 19.879299 26.737999 # 4 -205 103 1 0.437400 24.629910 11.938806 20.687958 # 1 -206 103 2 0.157800 23.962679 9.699737 19.341156 # 2 -207 103 3 0.184800 21.881516 13.834622 22.610626 # 3 -208 104 4 -0.780000 28.007334 18.807579 -1.714722 # 4 -209 105 1 0.437400 16.812187 27.453903 -44.537979 # 1 -210 105 2 0.157800 18.265797 25.460800 -45.737694 # 2 -211 105 3 0.184800 15.973482 26.973764 -40.795567 # 3 -212 106 4 -0.780000 29.604534 27.651726 18.043510 # 4 -213 107 1 0.437400 11.064574 22.983835 -15.815651 # 1 -214 107 2 0.157800 9.264453 24.718620 -16.769325 # 2 -215 107 3 0.184800 13.636826 24.485514 -13.312107 # 3 -216 108 4 -0.780000 29.879803 22.254974 11.737076 # 4 -217 109 1 0.437400 32.800411 5.306828 -12.159904 # 1 -218 109 2 0.157800 32.302444 2.844069 -11.280487 # 2 -219 109 3 0.184800 31.790106 6.369969 -15.780830 # 3 -220 110 4 -0.780000 21.935808 6.117606 1.776047 # 4 -221 111 1 0.437400 4.829067 10.216519 -18.284904 # 1 -222 111 2 0.157800 3.685858 12.334763 -16.951160 # 2 -223 111 3 0.184800 6.386592 7.458354 -16.166088 # 3 -224 112 4 -0.780000 29.564245 8.900211 -11.534840 # 4 -225 113 1 0.437400 1.680482 21.887428 -26.515274 # 1 -226 113 2 0.157800 1.584549 22.175879 -23.808537 # 2 -227 113 3 0.184800 5.099177 21.255873 -28.105927 # 3 -228 114 4 -0.780000 29.132732 15.382100 5.074280 # 4 -229 115 1 0.437400 14.274330 0.874930 -45.450699 # 1 -230 115 2 0.157800 16.891047 0.120104 -45.285706 # 2 -231 115 3 0.184800 12.806595 2.362503 -42.320877 # 3 -232 116 4 -0.780000 11.776024 30.092161 19.484314 # 4 -233 117 1 0.437400 30.858047 22.400831 -41.205162 # 1 -234 117 2 0.157800 31.724268 20.088800 -42.392231 # 2 -235 117 3 0.184800 33.493065 24.347580 -39.196152 # 3 -236 118 4 -0.780000 3.574079 5.279861 -19.858189 # 4 -237 119 1 0.437400 13.804738 9.033931 -10.101360 # 1 -238 119 2 0.157800 13.888756 6.587918 -9.184715 # 2 -239 119 3 0.184800 10.690178 11.416479 -9.633278 # 3 -240 120 4 -0.780000 8.192364 31.264908 -26.854656 # 4 -241 121 1 0.437400 2.760186 11.158277 -40.491745 # 1 -242 121 2 0.157800 2.495849 9.143028 -42.327320 # 2 -243 121 3 0.184800 0.687252 14.347583 -40.868580 # 3 -244 122 4 -0.780000 13.673553 10.390229 -32.950779 # 4 -245 123 1 0.437400 13.189343 18.751284 -1.876366 # 1 -246 123 2 0.157800 12.140594 19.749567 -4.211258 # 2 -247 123 3 0.184800 16.343824 16.645786 -2.354858 # 3 -248 124 4 -0.780000 24.481405 25.194263 -9.664398 # 4 -249 125 1 0.437400 5.551449 22.086924 -4.416924 # 1 -250 125 2 0.157800 3.854262 24.195686 -4.308189 # 2 -251 125 3 0.184800 9.091872 22.826544 -5.427227 # 3 -252 126 4 -0.780000 28.139748 19.813751 -44.114975 # 4 -253 127 1 0.437400 17.437654 19.999552 22.770699 # 1 -254 127 2 0.157800 16.190037 21.142099 20.675827 # 2 -255 127 3 0.184800 20.860649 18.560696 22.007652 # 3 -256 128 4 -0.780000 17.728891 21.004526 -22.335407 # 4 -257 129 1 0.437400 5.433529 23.482754 -48.342155 # 1 -258 129 2 0.157800 4.576030 25.983685 -48.002628 # 2 -259 129 3 0.184800 3.341679 21.057245 -50.364735 # 3 -260 130 4 -0.780000 16.501787 27.063211 -16.851437 # 4 -261 131 1 0.437400 31.589642 18.958588 1.891266 # 1 -262 131 2 0.157800 31.483147 19.060188 4.610565 # 2 -263 131 3 0.184800 32.756191 15.530451 0.618896 # 3 -264 132 4 -0.780000 17.505335 8.275725 -28.186417 # 4 -265 133 1 0.437400 11.753791 13.272878 -41.090706 # 1 -266 133 2 0.157800 10.240117 15.351130 -41.921494 # 2 -267 133 3 0.184800 11.727505 12.678033 -37.258804 # 3 -268 134 4 -0.780000 11.267617 19.127951 -37.870827 # 4 -269 135 1 0.437400 4.674051 14.101567 -10.773319 # 1 -270 135 2 0.157800 5.978049 11.804973 -11.192184 # 2 -271 135 3 0.184800 3.154235 15.612614 -13.957851 # 3 -272 136 4 -0.780000 13.387842 24.919952 -36.798965 # 4 -273 137 1 0.437400 30.462893 30.641750 -36.162056 # 1 -274 137 2 0.157800 29.166880 31.563660 -33.980480 # 2 -275 137 3 0.184800 33.160801 27.941422 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3 0.184800 29.828337 21.205038 -23.075207 # 3 -516 258 4 -0.780000 0.421195 15.350884 -8.783581 # 4 -517 259 1 0.437400 29.204466 24.353436 -12.905762 # 1 -518 259 2 0.157800 28.213448 22.048048 -13.944786 # 2 -519 259 3 0.184800 32.941177 25.120531 -13.446049 # 3 -520 260 4 -0.780000 6.921040 27.308668 -4.260941 # 4 -521 261 1 0.437400 20.707722 25.816339 -19.426521 # 1 -522 261 2 0.157800 20.576166 27.056305 -16.970329 # 2 -523 261 3 0.184800 19.074900 27.548960 -22.393742 # 3 -524 262 4 -0.780000 28.710554 34.333733 46.072029 # 4 -525 263 1 0.437400 18.367624 3.347073 41.506813 # 1 -526 263 2 0.157800 18.320948 1.310485 39.786209 # 2 -527 263 3 0.184800 16.240644 3.246275 44.706757 # 3 -528 264 4 -0.780000 17.965715 16.950853 -27.150822 # 4 -529 265 1 0.437400 18.834146 29.571325 43.135544 # 1 -530 265 2 0.157800 19.507763 28.058016 45.344398 # 2 -531 265 3 0.184800 17.483717 27.495026 40.319633 # 3 -532 266 4 -0.780000 8.180326 18.884773 -1.951317 # 4 -533 267 1 0.437400 20.442034 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21.090611 37.046753 # 4 -737 369 1 0.437400 17.431513 -1.686774 19.422066 # 1 -738 369 2 0.157800 15.941914 -3.910933 19.693207 # 2 -739 369 3 0.184800 16.286461 0.963967 16.924072 # 3 -740 370 4 -0.780000 9.088187 9.663682 21.287888 # 4 -741 371 1 0.437400 14.931242 14.990539 -23.108459 # 1 -742 371 2 0.157800 15.341628 17.578979 -23.416157 # 2 -743 371 3 0.184800 16.139061 12.535095 -25.774242 # 3 -744 372 4 -0.780000 4.809536 9.956020 -23.474522 # 4 -745 373 1 0.437400 5.693444 25.235796 46.364273 # 1 -746 373 2 0.157800 7.438905 27.425919 46.188980 # 2 -747 373 3 0.184800 2.157198 26.228453 45.506454 # 3 -748 374 4 -0.780000 0.648560 32.300293 -31.959961 # 4 -749 375 1 0.437400 8.051352 22.235882 41.268112 # 1 -750 375 2 0.157800 8.616630 24.388277 39.633591 # 2 -751 375 3 0.184800 4.444107 21.518930 41.723114 # 3 -752 376 4 -0.780000 24.568493 4.249101 21.795952 # 4 -753 377 1 0.437400 2.664008 15.947813 29.291786 # 1 -754 377 2 0.157800 3.580835 18.017963 30.809937 # 2 -755 377 3 0.184800 5.168578 14.545307 26.799858 # 3 -756 378 4 -0.780000 19.719160 8.547576 28.346161 # 4 -757 379 1 0.437400 17.593039 13.058521 -31.883762 # 1 -758 379 2 0.157800 18.195536 14.433240 -34.125851 # 2 -759 379 3 0.184800 20.433435 12.843393 -29.392216 # 3 -760 380 4 -0.780000 12.981264 7.689656 46.088501 # 4 -761 381 1 0.437400 4.635972 7.496442 -47.314835 # 1 -762 381 2 0.157800 6.304540 7.506973 -45.268494 # 2 -763 381 3 0.184800 6.016127 5.778191 -50.483402 # 3 -764 382 4 -0.780000 16.146555 2.775323 30.874275 # 4 -765 383 1 0.437400 17.867325 -1.328889 -5.385204 # 1 -766 383 2 0.157800 15.697845 0.156585 -5.744164 # 2 -767 383 3 0.184800 17.585300 -4.115825 -2.854790 # 3 -768 384 4 -0.780000 22.598862 23.653118 3.481499 # 4 -769 385 1 0.437400 30.053612 32.588631 -3.399742 # 1 -770 385 2 0.157800 29.857817 30.653215 -1.526619 # 2 -771 385 3 0.184800 26.796566 34.251717 -4.296799 # 3 -772 386 4 -0.780000 15.843525 21.880884 50.104195 # 4 -773 387 1 0.437400 4.874638 31.346071 40.008942 # 1 -774 387 2 0.157800 6.695026 32.010777 42.004608 # 2 -775 387 3 0.184800 2.000586 29.226170 41.284698 # 3 -776 388 4 -0.780000 28.583790 29.156096 11.728165 # 4 -777 389 1 0.437400 18.387156 12.373836 26.165260 # 1 -778 389 2 0.157800 21.154957 12.063437 26.395081 # 2 -779 389 3 0.184800 17.235226 15.636382 24.714966 # 3 -780 390 4 -0.780000 13.037521 16.785147 26.377342 # 4 -781 391 1 0.437400 22.558327 5.676097 10.062187 # 1 -782 391 2 0.157800 21.503067 3.189586 10.130760 # 2 -783 391 3 0.184800 23.061821 7.209944 6.651016 # 3 -784 392 4 -0.780000 15.440632 12.958134 50.779724 # 4 -785 393 1 0.437400 4.750330 30.285833 -50.525146 # 1 -786 393 2 0.157800 4.178051 27.870806 -51.868050 # 2 -787 393 3 0.184800 8.338781 31.498571 -50.419891 # 3 -788 394 4 -0.780000 16.377235 24.803753 -28.572727 # 4 -789 395 1 0.437400 29.492020 14.334526 34.144241 # 1 -790 395 2 0.157800 28.708097 15.938873 36.136543 # 2 -791 395 3 0.184800 33.128864 13.264644 34.442024 # 3 -792 396 4 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-3.812210 # 2 -811 405 3 0.184800 2.160391 7.554461 -2.444962 # 3 -812 406 4 -0.780000 24.050629 23.086124 -16.897678 # 4 -813 407 1 0.437400 26.847050 26.690794 -40.221603 # 1 -814 407 2 0.157800 27.693371 29.275265 -40.589394 # 2 -815 407 3 0.184800 26.145058 24.712534 -43.435104 # 3 -816 408 4 -0.780000 6.407843 26.841637 42.137184 # 4 -817 409 1 0.437400 23.308592 1.606775 2.082001 # 1 -818 409 2 0.157800 25.778770 1.727897 3.206421 # 2 -819 409 3 0.184800 23.089949 2.132908 -1.592400 # 3 -820 410 4 -0.780000 7.250479 15.880921 20.030846 # 4 -821 411 1 0.437400 8.169271 8.400718 44.246162 # 1 -822 411 2 0.157800 9.020629 9.070986 46.747826 # 2 -823 411 3 0.184800 10.864233 8.723516 41.488861 # 3 -824 412 4 -0.780000 5.445812 11.060259 -6.955227 # 4 -825 413 1 0.437400 29.283203 8.164938 27.201241 # 1 -826 413 2 0.157800 28.012737 7.161194 25.084732 # 2 -827 413 3 0.184800 30.593834 5.529027 29.633141 # 3 -828 414 4 -0.780000 7.781733 0.698875 7.088989 # 4 -829 415 1 0.437400 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31.357733 20.727541 26.978165 # 2 -867 433 3 0.184800 30.503428 17.994408 22.150978 # 3 -868 434 4 -0.780000 28.878344 26.686954 45.405563 # 4 -869 435 1 0.437400 22.102125 7.411982 -2.699104 # 1 -870 435 2 0.157800 22.467308 9.776388 -1.360947 # 2 -871 435 3 0.184800 23.812332 7.413967 -6.167740 # 3 -872 436 4 -0.780000 15.147305 32.895714 10.077988 # 4 -873 437 1 0.437400 11.606146 20.908026 28.412064 # 1 -874 437 2 0.157800 14.052984 20.840919 27.155174 # 2 -875 437 3 0.184800 8.570690 20.284212 26.143974 # 3 -876 438 4 -0.780000 4.108772 20.381533 14.117638 # 4 -877 439 1 0.437400 6.524288 22.114613 2.134186 # 1 -878 439 2 0.157800 4.362300 20.799223 1.374382 # 2 -879 439 3 0.184800 8.785648 23.818708 -0.500137 # 3 -880 440 4 -0.780000 28.222660 1.531435 -0.007805 # 4 -881 441 1 0.437400 32.266087 28.344137 -8.379551 # 1 -882 441 2 0.157800 34.226013 28.037020 -6.563778 # 2 -883 441 3 0.184800 29.401737 25.737932 -8.533226 # 3 -884 442 4 -0.780000 14.136265 23.327005 -1.785599 # 4 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-904 452 4 -0.780000 10.844089 6.218715 -25.207291 # 4 -905 453 1 0.437400 32.828537 9.966387 -31.989590 # 1 -906 453 2 0.157800 34.074314 9.519432 -34.381805 # 2 -907 453 3 0.184800 29.090599 10.801113 -32.025604 # 3 -908 454 4 -0.780000 5.618024 30.528191 -45.788383 # 4 -909 455 1 0.437400 28.329893 7.706813 -51.030846 # 1 -910 455 2 0.157800 29.386751 10.205234 -51.348404 # 2 -911 455 3 0.184800 24.572548 7.492424 -50.110462 # 3 -912 456 4 -0.780000 7.700417 13.219207 -14.668972 # 4 -913 457 1 0.437400 14.341765 3.010692 -14.789513 # 1 -914 457 2 0.157800 14.295826 2.153920 -17.317432 # 2 -915 457 3 0.184800 17.557295 4.772330 -13.623672 # 3 -916 458 4 -0.780000 15.428349 23.896870 29.826180 # 4 -917 459 1 0.437400 14.324937 12.575037 45.167747 # 1 -918 459 2 0.157800 16.066099 11.001740 46.495750 # 2 -919 459 3 0.184800 13.941820 16.124460 46.568100 # 3 -920 460 4 -0.780000 1.275009 7.945759 6.494873 # 4 -921 461 1 0.437400 7.838481 28.441048 30.944077 # 1 -922 461 2 0.157800 6.880996 26.395174 32.377312 # 2 -923 461 3 0.184800 6.451448 28.945250 27.470413 # 3 -924 462 4 -0.780000 27.619057 7.874487 45.937561 # 4 -925 463 1 0.437400 4.779565 12.583451 47.008881 # 1 -926 463 2 0.157800 4.995874 9.940437 46.736656 # 2 -927 463 3 0.184800 1.843727 14.316597 45.172722 # 3 -928 464 4 -0.780000 0.705063 29.941563 5.989609 # 4 -929 465 1 0.437400 5.943164 20.727655 18.500198 # 1 -930 465 2 0.157800 4.548393 22.811470 17.434456 # 2 -931 465 3 0.184800 8.922607 21.545618 20.694534 # 3 -932 466 4 -0.780000 21.321642 8.702586 34.088257 # 4 -933 467 1 0.437400 15.429945 7.974333 27.006905 # 1 -934 467 2 0.157800 14.510292 5.821709 28.250183 # 2 -935 467 3 0.184800 13.646160 11.287435 27.611107 # 3 -936 468 4 -0.780000 3.540054 24.535578 -0.355431 # 4 -937 469 1 0.437400 6.733719 27.484018 36.848610 # 1 -938 469 2 0.157800 8.028872 28.811892 38.848709 # 2 -939 469 3 0.184800 3.310725 26.193350 37.812675 # 3 -940 470 4 -0.780000 0.975910 16.283554 38.204636 # 4 -941 471 1 0.437400 18.682570 4.002708 27.462387 # 1 -942 471 2 0.157800 17.381643 1.894668 26.478378 # 2 -943 471 3 0.184800 22.342508 4.017898 26.414642 # 3 -944 472 4 -0.780000 11.366989 18.411016 41.221344 # 4 -945 473 1 0.437400 21.757578 14.399433 8.314163 # 1 -946 473 2 0.157800 19.864225 14.344909 6.413338 # 2 -947 473 3 0.184800 20.836205 16.226618 11.587624 # 3 -948 474 4 -0.780000 28.603565 27.201786 31.679146 # 4 -949 475 1 0.437400 31.497026 21.892284 45.887482 # 1 -950 475 2 0.157800 32.732853 20.108484 44.245804 # 2 -951 475 3 0.184800 27.695337 21.759829 45.951248 # 3 -952 476 4 -0.780000 23.308592 29.100636 30.849472 # 4 -953 477 1 0.437400 7.435588 1.647012 -18.275055 # 1 -954 477 2 0.157800 9.874320 2.356500 -17.139469 # 2 -955 477 3 0.184800 7.241512 1.973961 -22.115364 # 3 -956 478 4 -0.780000 7.323565 26.502354 50.758873 # 4 -957 479 1 0.437400 0.944342 1.488279 -35.958523 # 1 -958 479 2 0.157800 0.631117 -0.738669 -37.440411 # 2 -959 479 3 0.184800 2.577042 4.546048 -37.656776 # 3 -960 480 4 -0.780000 16.149502 12.910433 -12.624573 # 4 -961 481 1 0.437400 30.458347 4.193724 46.011269 # 1 -962 481 2 0.157800 28.012369 3.956812 46.982307 # 2 -963 481 3 0.184800 31.022890 6.383764 42.919922 # 3 -964 482 4 -0.780000 6.659159 27.207132 19.402618 # 4 -965 483 1 0.437400 20.050318 0.351521 33.228577 # 1 -966 483 2 0.157800 21.391779 -1.793919 32.245636 # 2 -967 483 3 0.184800 21.076221 3.669182 31.641586 # 3 -968 484 4 -0.780000 24.305508 23.767021 17.556351 # 4 -969 485 1 0.437400 14.004711 33.653065 1.136909 # 1 -970 485 2 0.157800 13.967615 31.351763 -0.337341 # 2 -971 485 3 0.184800 13.061106 33.442841 4.848557 # 3 -972 486 4 -0.780000 22.986032 24.529852 24.891151 # 4 -973 487 1 0.437400 29.063086 2.308964 22.114738 # 1 -974 487 2 0.157800 28.379395 3.239944 24.554237 # 2 -975 487 3 0.184800 29.111727 4.798559 19.251961 # 3 -976 488 4 -0.780000 26.890165 20.037886 27.943222 # 4 -977 489 1 0.437400 14.475285 -0.399041 -36.360195 # 1 -978 489 2 0.157800 15.478710 -1.452602 -34.124920 # 2 -979 489 3 0.184800 15.835786 3.031934 -37.441761 # 3 -980 490 4 -0.780000 25.618473 17.702021 -22.178600 # 4 -981 491 1 0.437400 7.945346 30.321806 -36.682316 # 1 -982 491 2 0.157800 9.332379 28.071434 -36.722885 # 2 -983 491 3 0.184800 5.906437 30.787033 -33.450737 # 3 -984 492 4 -0.780000 26.154640 3.847912 29.750114 # 4 -985 493 1 0.437400 33.366180 31.589888 10.280640 # 1 -986 493 2 0.157800 30.778820 31.867413 9.617714 # 2 -987 493 3 0.184800 35.734406 34.320808 9.127182 # 3 -988 494 4 -0.780000 15.922629 11.964280 -43.316307 # 4 -989 495 1 0.437400 15.317799 23.889225 45.422279 # 1 -990 495 2 0.157800 13.790121 24.432417 47.577721 # 2 -991 495 3 0.184800 15.614932 20.214056 44.366089 # 3 -992 496 4 -0.780000 3.486990 30.075232 -11.061611 # 4 -993 497 1 0.437400 7.666883 2.938617 -9.811615 # 1 -994 497 2 0.157800 8.571181 3.372744 -12.353127 # 2 -995 497 3 0.184800 4.957428 0.284399 -9.375725 # 3 -996 498 4 -0.780000 25.608400 11.038418 25.382462 # 4 -997 499 1 0.437400 17.902332 10.580359 -17.919022 # 1 -998 499 2 0.157800 19.993937 8.990331 -18.788452 # 2 -999 499 3 0.184800 15.336101 8.888123 -15.651207 # 3 -1000 500 4 -0.780000 31.075708 10.407305 1.600868 # 4 -1001 501 1 0.437400 17.340616 13.272878 2.155373 # 1 -1002 501 2 0.157800 18.709471 14.992343 0.577408 # 2 -1003 501 3 0.184800 19.313072 10.724051 4.048050 # 3 -1004 502 4 -0.780000 20.460827 34.014198 28.020271 # 4 -1005 503 1 0.437400 2.483934 17.809986 51.113716 # 1 -1006 503 2 0.157800 0.425495 17.353256 49.376289 # 2 -1007 503 3 0.184800 5.419895 15.450616 50.676292 # 3 -1008 504 4 -0.780000 26.743380 8.047819 11.119560 # 4 -1009 505 1 0.437400 8.535438 10.104732 10.223267 # 1 -1010 505 2 0.157800 10.548060 10.059295 8.424149 # 2 -1011 505 3 0.184800 4.902030 10.467554 8.941505 # 3 -1012 506 4 -0.780000 10.918157 6.607848 -12.814598 # 4 -1013 507 1 0.437400 23.080368 19.445335 31.104942 # 1 -1014 507 2 0.157800 23.069559 18.471970 28.537575 # 2 -1015 507 3 0.184800 25.933784 18.242884 33.273132 # 3 -1016 508 4 -0.780000 22.735453 2.379464 -14.629200 # 4 -1017 509 1 0.437400 12.641016 1.539243 50.762894 # 1 -1018 509 2 0.157800 12.824038 3.161192 48.580765 # 2 -1019 509 3 0.184800 14.736428 -1.649489 50.691231 # 3 -1020 510 4 -0.780000 4.732028 30.996223 34.463577 # 4 -1021 511 1 0.437400 11.141467 23.512690 50.793831 # 1 -1022 511 2 0.157800 11.338000 21.921858 48.640350 # 2 -1023 511 3 0.184800 13.194380 26.657118 50.814095 # 3 -1024 512 4 -0.780000 4.784355 34.061802 14.249817 # 4 -1025 513 1 0.437400 30.410566 29.501251 27.383011 # 1 -1026 513 2 0.157800 30.607714 32.038090 27.990204 # 2 -1027 513 3 0.184800 26.830099 28.111441 26.744774 # 3 -1028 514 4 -0.780000 12.921199 16.458658 -6.417927 # 4 -1029 515 1 0.437400 22.884817 19.723322 45.798637 # 1 -1030 515 2 0.157800 24.638264 17.769127 46.324295 # 2 -1031 515 3 0.184800 20.151777 18.773970 43.216217 # 3 -1032 516 4 -0.780000 31.739744 23.627825 41.361885 # 4 -1033 517 1 0.437400 7.030239 7.613856 37.317314 # 1 -1034 517 2 0.157800 6.499107 9.235230 39.425194 # 2 -1035 517 3 0.184800 10.662417 6.549338 36.704201 # 3 -1036 518 4 -0.780000 16.777180 29.412495 -7.887123 # 4 -1037 519 1 0.437400 25.435942 34.239758 27.897057 # 1 -1038 519 2 0.157800 24.490986 32.633869 25.978844 # 2 -1039 519 3 0.184800 27.077240 32.738308 31.025635 # 3 -1040 520 4 -0.780000 30.313036 22.954029 6.378426 # 4 -1041 521 1 0.437400 2.586991 29.268785 -1.710014 # 1 -1042 521 2 0.157800 1.860678 27.188532 -3.297623 # 2 -1043 521 3 0.184800 5.767513 28.961718 0.486130 # 3 -1044 522 4 -0.780000 16.720308 23.830486 6.179573 # 4 -1045 523 1 0.437400 30.932240 29.200106 22.426872 # 1 -1046 523 2 0.157800 28.630220 28.305525 23.138245 # 2 -1047 523 3 0.184800 33.522301 26.531452 21.468216 # 3 -1048 524 4 -0.780000 26.223549 10.715521 -2.852348 # 4 -1049 525 1 0.437400 14.495552 26.531355 25.681259 # 1 -1050 525 2 0.157800 12.149806 25.195642 26.057327 # 2 -1051 525 3 0.184800 17.526094 24.473999 25.114731 # 3 -1052 526 4 -0.780000 2.194048 23.305206 -7.906334 # 4 -1053 527 1 0.437400 30.088865 10.746244 21.226280 # 1 -1054 527 2 0.157800 29.559822 13.360865 21.046814 # 2 -1055 527 3 0.184800 32.727940 9.199324 18.965843 # 3 -1056 528 4 -0.780000 21.064798 18.744871 -4.033352 # 4 -1057 529 1 0.437400 12.827477 2.052450 41.803932 # 1 -1058 529 2 0.157800 11.563154 3.005919 39.623344 # 2 -1059 529 3 0.184800 14.981236 -1.057120 41.341476 # 3 -1060 530 4 -0.780000 1.605676 30.187103 -17.853043 # 4 -1061 531 1 0.437400 21.936914 28.015713 -6.573906 # 1 -1062 531 2 0.157800 20.720251 26.867949 -8.730461 # 2 -1063 531 3 0.184800 25.368507 29.587992 -6.945736 # 3 -1064 532 4 -0.780000 17.020514 3.613493 21.897507 # 4 -1065 533 1 0.437400 11.457886 23.958021 10.073235 # 1 -1066 533 2 0.157800 12.480350 23.442862 12.540260 # 2 -1067 533 3 0.184800 7.631999 24.599648 9.733330 # 3 -1068 534 4 -0.780000 16.375147 15.121125 8.775970 # 4 -1069 535 1 0.437400 5.499490 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1 1026 1025 1027 -313 1 1038 1037 1039 -314 1 1178 1177 1179 -315 1 418 417 419 -316 1 542 541 543 -317 1 530 529 531 -318 1 1114 1113 1115 -319 1 1254 1253 1255 -320 1 430 429 431 - diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/cgil.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/cgil.settings deleted file mode 100644 index d7c5d4c7f4..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/cgil.settings +++ /dev/null @@ -1,19 +0,0 @@ -#Roy-Maroncelli BMI-PF6 + carbon -pair_modify mix arithmetic -pair_coeff 1 1 0.61185 4.38 -pair_coeff 2 2 0.08604 3.41 -pair_coeff 3 3 0.43738 5.04 -pair_coeff 4 4 1.12572 5.06 -pair_coeff 5 5 0.05497 3.37 - -bond_coeff 1 200 2.7076 -bond_coeff 2 200 3.8213 -angle_coeff 1 200 116.035 - -group BMI type 1 2 3 -fix fx_rattle_BMI BMI shake 1e-4 20 0 b 1 2 a 1 - -group bot molecule 641 -group top molecule 642 -group ele union bot top -group electrolyte type 1 2 3 4 diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/conp.in b/examples/PACKAGES/electrode/test_cgil_2d3d/conp.in deleted file mode 100644 index 3000556637..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/conp.in +++ /dev/null @@ -1,34 +0,0 @@ -variable tag getenv TAG -log log.lammps_${tag} -atom_style full -units real -bond_style harmonic -angle_style harmonic - -# Select one file for kspace settings -if "${tag} == p3m" then "include p3m3dc.settings" & -elif "${tag} == ew3dc" "include ew3dc.settings" & -elif "${tag} == ew2d" "include ew2d.settings" - -boundary p p f -pair_style lj/cut/coul/long 16 16 -processors * * 2 - -read_data "cap.data" -include "cgil.settings" - -dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q -fix fxnvt electrolyte nvt temp 500.0 500.0 100. -fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 write_inv fix_inv_${tag}.csv symm on -#fix conp bot conp 1 top 1.979 2 log_conp pppm -variable q atom q -compute qtop top reduce sum v_q -compute qbot bot reduce sum v_q -compute qall ele reduce sum v_q -compute ctemp electrolyte temp - -fix print all print 10 "$(step:%8.3g) $(c_qtop:%8.3e) $(c_qbot:%8.3e) $(c_ctemp:%8.3f) $(etotal:%12.3f)" file printout_${tag} screen no - -thermo 10 -thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall -run 500 diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/ew2d.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/ew2d.settings deleted file mode 100644 index 8a05e8d0ed..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/ew2d.settings +++ /dev/null @@ -1,4 +0,0 @@ -kspace_style ewald/electrode 1.0e-6 -kspace_modify gewald 0.2311815 -kspace_modify kmax/ewald 10 10 29 -kspace_modify slab ew2d diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/ew3dc.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/ew3dc.settings deleted file mode 100644 index 52c16259b7..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/ew3dc.settings +++ /dev/null @@ -1,4 +0,0 @@ -kspace_style ewald/electrode 1.0e-6 -#kspace_modify gewald 0.2311815 -#kspace_modify kmax/ewald 10 10 88 -kspace_modify slab 3.0 diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/p3m3dc.settings b/examples/PACKAGES/electrode/test_cgil_2d3d/p3m3dc.settings deleted file mode 100644 index ccd852cf9b..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/p3m3dc.settings +++ /dev/null @@ -1,5 +0,0 @@ -kspace_style pppm/electrode 1.0e-7 -#kspace_modify gewald 0.2311815 -kspace_modify slab 3.0 -#kspace_modify mesh 24 24 210 -#kspace_modify order 5 diff --git a/examples/PACKAGES/electrode/test_cgil_2d3d/runtests.sh b/examples/PACKAGES/electrode/test_cgil_2d3d/runtests.sh deleted file mode 100644 index 4336c22309..0000000000 --- a/examples/PACKAGES/electrode/test_cgil_2d3d/runtests.sh +++ /dev/null @@ -1,10 +0,0 @@ -LMP_EXEC=lmp_electrode -tags=(p3m ew3dc ew2d) - -for t in ${tags[@]} - do - export TAG=$t - mpirun -np 4 $LMP_EXEC -i conp.in - done - -paste printout_* diff --git a/examples/PACKAGES/electrode/thermo/.gitignore b/examples/PACKAGES/electrode/thermo/.gitignore deleted file mode 100644 index 4d6f9d0b3c..0000000000 --- a/examples/PACKAGES/electrode/thermo/.gitignore +++ /dev/null @@ -1,7 +0,0 @@ -*.dat -*.xyz -log.lammps -mat.csv -final.inp -random.inp -nohup.out diff --git a/examples/PACKAGES/electrode/thermo/conp/control.inp b/examples/PACKAGES/electrode/thermo/conp/control.inp deleted file mode 100644 index ce04603ba9..0000000000 --- a/examples/PACKAGES/electrode/thermo/conp/control.inp +++ /dev/null @@ -1,131 +0,0 @@ - -# Thermopotentiostat example calculation for nano-confined water -# between two electrodes (Ne) with applied voltage. Simulation -# can be performed with unmodified version of LAMMPS. Run as: -# -# lmp -in control.inp -# -# Output files: -# temp.dat temperature -# md.xyz trajectory -# final.inp final configuration for restarting -# -# F. Deissenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, -# wippermann@mpie.de, 12.08.2020 - - -units real -dimension 3 -atom_style full -processors * * 2 - -kspace_style pppm/electrode 1.0e-5 -kspace_modify slab 4.0 # non-periodic electrostatic boundary conditions in z-direction -kspace_modify gewald 0.2311815 -boundary p p f - -read_data ../sample.inp -include ../potential.inp -neighbor 2.0 bin -neigh_modify one 3000 - - - -# input parameters -# ---------------- - -variable dt equal 0.967553728 # time step [fs], - # 0.483776864 fs = 20 Hartree a.u. -variable dumpsteps equal 1000 # dump trajectory every ${dumpsteps} steps - - - -group moving_particles type 1 2 -group electrodes type 3 4 - -group Ne_left type 3 -group Ne_right type 4 - - - - -# NVE section (+ explicit thermostat if desired) -# ---------------------------------------------- - -timestep ${dt} - -# init velocities to setup new claculation, -# not needed here since sample.inp is already equilibrated (at Phi0 = 0 V) - -#velocity moving_particles create 350.0 4928459 rot yes dist gaussian - - -# apply explicit thermostat if desired, -# also not needed here since electrode charge distribution -# of thermopotentiostat has an explicit temperature (charge fluctuations) -# that actively controls the kinetic temperature - -#fix 1 moving_particles temp/csvr 350.0 350.0 ${th_time} 54324 -#fix 1 moving_particles langevin 350.0 350.0 ${th_time} 699483 - - -# integrate Hamiltonian equations of motion -> pure NVE ensemble - -fix 2 moving_particles nve - - -# ensure electrodes are not moving - -fix freeze1 Ne_left setforce 0.0 0.0 0.0 -fix freeze2 Ne_right setforce 0.0 0.0 0.0 - - - -# thermopotentiostat section -# -------------------------- - -fix conpid Ne_left electrode/conp 1.0 1.805132 couple Ne_right -1.0 symm on write_mat mat.csv - -# output section -# -------------- - -dump 5 all custom ${dumpsteps} md.xyz id element xu yu zu q -dump_modify 5 format float %20.15g element H O Ne_a Ne_b sort id - - -# compute temperature - -compute myTemp moving_particles temp -compute movppe moving_particles pe/atom -compute myPe moving_particles reduce sum c_movppe -compute myKe moving_particles ke -fix 6 moving_particles ave/time 1 1 1 c_myTemp c_myPe c_myKe file temp.dat format '%20.16f' - -# compute charges -compute q electrodes property/atom q -compute q_left Ne_left reduce sum c_q -compute q_right Ne_right reduce sum c_q -compute q_all electrodes reduce sum c_q - -thermo_style custom step etotal c_myTemp c_q_left c_q_right c_q_all f_conpid[1] f_conpid[2] -thermo 100 - - - -fix 3 moving_particles shake 0.0001 20 0 b 1 a 1 - - - -# run simulation and write final configuration for restart -# -------------------------------------------------------- - -# total number of timesteps - -run 100000 - - -# write final coordinates and velocities, -# nocoeff needed, or LAMMPS will not be able to restart from final.inp - -write_data final.inp nocoeff - diff --git a/examples/PACKAGES/electrode/thermo/flat/control.inp b/examples/PACKAGES/electrode/thermo/flat/control.inp deleted file mode 100644 index 98274af9c5..0000000000 --- a/examples/PACKAGES/electrode/thermo/flat/control.inp +++ /dev/null @@ -1,260 +0,0 @@ - -# Thermopotentiostat example calculation for nano-confined water -# between two electrodes (Ne) with applied voltage. Simulation -# can be performed with unmodified version of LAMMPS. Run as: -# -# lmp -in control.inp -# -# Output files: -# temp.dat temperature -# traj_Phi.dat potential -# traj_n.dat charge -# md.xyz trajectory -# final.inp final configuration for restarting -# -# F. Deissenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, -# wippermann@mpie.de, 12.08.2020 - - -units real -dimension 3 -atom_style full - -kspace_style pppm/electrode 1.0e-5 -kspace_modify slab 4.0 # non-periodic electrostatic boundary conditions in z-direction -kspace_modify gewald 0.2311815 -boundary p p f - -read_data ../sample.inp -include ../potential.inp -neighbor 2.0 bin -neigh_modify one 3000 - - - -# input parameters -# ---------------- - -variable dt equal 0.967553728 # time step [fs], - # 0.483776864 fs = 20 Hartree a.u. - -variable th_temp equal 350.0 # temperature [K] - -variable phi0 equal 2.0 # external applied potential [V] -variable po_time equal 100.0 # relaxation time potentiostat [fs] - -variable dumpsteps equal 1000 # dump trajectory every ${dumpsteps} steps - - - -# constants -# --------- - -variable eps0 equal 0.005526349358057108 # [e-/(V Angstrom)] -variable kB equal 8.617333262145E-5 # [eV/K] -variable C equal v_eps0*v_Area/v_distance # [e-/V] - - - -# setup - do not change (unless lowest electrode is not at z=2.0) -# --------------------------------------------------------------- - -variable Area equal ($(xhi)-$(xlo))*($(yhi)-$(ylo)) # [A**2] - -group moving_particles type 1 2 -group electrodes type 3 4 - -group Ne_left type 3 -group Ne_right type 4 -variable Neatoms equal count(Ne_left) - - -# get electrode distance (to compute C) and -# one electrode atom (Ne) id (to update charge during simulation) - -variable r atom gmask(Ne_right)*sqrt((z-10.0)*(z-10.0)) -compute computedis all reduce max v_r # max dist between electrodes -compute ne_left_id Ne_left property/atom id -compute one_id_neleft Ne_left reduce min c_ne_left_id # get minimum id -thermo_style custom c_computedis c_one_id_neleft # dump to check - -run 0 - -variable distance equal c_computedis -variable id_of_neleft equal c_one_id_neleft - - - -# ----------------------- # -# | simulation protocol | # -# ----------------------- # - -# compute dipole moments -# ---------------------- - -# total dipole - -compute waterNe all chunk/atom bin/1d z lower $(zhi) -compute dip_tot all dipole/chunk waterNe -fix 5 all ave/time 1 1 1 c_dip_tot[*] file dipole_total.dat mode vector - - -# water-only dipole - -compute onlywater moving_particles chunk/atom bin/1d z lower $(zhi) -compute dip_water all dipole/chunk onlywater -fix 43 all ave/time 1 1 1 c_dip_water[*] file dipole_water.dat mode vector - - -# electrode-only dipole, needed to compute electrode charge without recursion - -compute elcharge electrodes chunk/atom bin/1d z lower $(zhi) -compute dip_elec all dipole/chunk elcharge -fix 83 all ave/time 1 1 1 c_dip_elec[*] file dipole_electrode.dat mode vector - - - -# NVE section (+ explicit thermostat if desired) -# ---------------------------------------------- - -timestep ${dt} - -# init velocities to setup new claculation, -# not needed here since sample.inp is already equilibrated (at Phi0 = 0 V) - -#velocity moving_particles create 350.0 4928459 rot yes dist gaussian - - -# apply explicit thermostat if desired, -# also not needed here since electrode charge distribution -# of thermopotentiostat has an explicit temperature (charge fluctuations) -# that actively controls the kinetic temperature - -# integrate Hamiltonian equations of motion -> pure NVE ensemble - -fix 2 moving_particles nve - - -# ensure electrodes are not moving - -fix freeze1 Ne_left setforce 0.0 0.0 0.0 -fix freeze2 Ne_right setforce 0.0 0.0 0.0 - - - -# thermopotentiostat section -# -------------------------- - -# calculate electrode charge n from electrode-only dipole moment, -# done in this way in order to avoid a recursive loop due to lammps -# functional scripting language - -variable charge_t1 equal -1*(c_dip_elec[1][3])/v_distance - - -# obtain voltage Phi from total dipole moment -# phi = -dip[3] / (eps0 * Area) - -variable phi equal -1*c_dip_tot[1][3]/(v_eps0*v_Area) - -# Ohm's Law potentiostat, -# dissipative term of Eq. 7 without fluctuation, cools system, -# only for testing purposes and by default deactivated - -#variable phi_new equal v_phi0+(v_phi-v_phi0)*exp(-1*v_dt/v_po_time) - - -# CANONICAL SAMPLING BY STOCHASTIC THERMOPOTENTIOSTAT, -# equivalent to Eq. 7, just using Phi as the basic variable here, -# phi_new = phi0 + (phi - phi0) * np.exp(-dt/po_time) \ -# + np.sqrt(kB*th_temp/C) * np.sqrt(1-np.exp(-2*dt/po_time))*np.random.normal(0.0,1.0), -# random number is read from file here to ensure reproducibility -# iterate random number every timestep with dummy fix - -variable random file ../random.inp -variable phi_new equal v_phi0+(v_phi-v_phi0)*exp(-1*v_dt/v_po_time)+sqrt((v_kB*v_th_temp/v_C)*(1.0-exp(-2*v_dt/v_po_time)))*v_random -variable dummy equal next(random) -fix fxdummy all ave/time 1 1 1 v_dummy - -# compute new charges on left and right electrodes -# dq = C * (phi_new - phi), q = q + dq -# performed specifically in this way to access the charge and hence phi_new only once, -# lammps scripting is functional, not imperative, and hence "reading" phi_new twice -# would also evaluate phi_new twice with different random numbers N and update charges on left electrode -> must avoid! - -variable c equal (v_charge_t1+v_C*(v_phi_new-v_phi)) -variable charge equal v_c/(1.0*v_Neatoms) -variable charge_2 equal -1.0*q[v_id_of_neleft] - - -# set charges on left and right electrodes, -# warning about unit cell being not charge-neutral can be ignored: -# after adapting left electrode first, unit cell is indeed non-neutral, -# after adapting right electrode subsequently it is neutral again - -fix potentio_left Ne_left adapt 1 atom charge v_charge -fix potentio_right Ne_right adapt 1 atom charge v_charge_2 - - - -# output section -# -------------- - -dump 5 all custom ${dumpsteps} md.xyz id element xu yu zu q -dump_modify 5 format float %20.15g element H O Ne_a Ne_b sort id -fix potential all ave/time 1 1 1 v_phi file traj_Phi.dat -fix rho all ave/time 1 1 1 v_charge_t1 file traj_n.dat - - -# compute temperature - -compute myTemp moving_particles temp -compute movppe moving_particles pe/atom -compute myPe moving_particles reduce sum c_movppe -compute myKe moving_particles ke -fix 6 moving_particles ave/time 1 1 1 c_myTemp c_myPe c_myKe file temp.dat format '%20.16f' - -# compute charges -compute q electrodes property/atom q -compute q_left Ne_left reduce sum c_q -compute q_right Ne_right reduce sum c_q -compute q_all electrodes reduce sum c_q - -thermo_style custom step etotal c_myTemp c_q_left c_q_right c_q_all -thermo 100 - - -# compute temperature individually for H and O atoms if desired - -#group movingH type 1 -#group movingO type 2 -#compute myTempH movingH temp -#compute myTempO movingO temp -#fix 7 moving_particles ave/time 1 1 1 c_myTempH c_myTempO file tempOH.dat format '%20.16f' - - - -# rigid water => use shake-algorithm -# ---------------------------------- - -# must be at end of input file, -# if deactivating shake remember to choose smaller timestep, -# i.e. dt = 0.5 fs (or 20 Hartree atomic units) works fine - -fix 3 moving_particles shake 0.0001 20 0 b 1 a 1 - - - -# run simulation and write final configuration for restart -# -------------------------------------------------------- - -# total number of timesteps - -run 100000 - - -# write final coordinates and velocities, -# nocoeff needed, or LAMMPS will not be able to restart from final.inp - -write_data final.inp nocoeff - diff --git a/examples/PACKAGES/electrode/thermo/potential.inp b/examples/PACKAGES/electrode/thermo/potential.inp deleted file mode 100644 index 7e88e34160..0000000000 --- a/examples/PACKAGES/electrode/thermo/potential.inp +++ /dev/null @@ -1,27 +0,0 @@ -# W.L. Jorgensen et.al., The Journal of Chemical Physics 79926 (1983); -# https://doi.org/10.1063/1.44586 - -# create groups -group H type 1 -group O type 2 -group Ne_a type 3 -group Ne_b type 4 - -# set charges -set group O charge -0.830 -set group H charge 0.415 -set group Ne_a charge 0 -set group Ne_b charge 0 - -# TIP3P Potential Parameters -pair_style lj/cut/coul/long 16.0 -pair_coeff * * 0.0 0.0 -pair_coeff 2 2 0.102 3.188 -bond_style harmonic -bond_coeff 1 450 0.9572 -angle_style harmonic -angle_coeff 1 55 104.52 - -# O - electrode (Ne) interaction -pair_coeff 2 3 0.102 3.188 -pair_coeff 2 4 0.102 3.188 diff --git a/examples/PACKAGES/electrode/thermo/rng.py b/examples/PACKAGES/electrode/thermo/rng.py deleted file mode 100755 index 735fc4c4cb..0000000000 --- a/examples/PACKAGES/electrode/thermo/rng.py +++ /dev/null @@ -1,7 +0,0 @@ -#!/usr/bin/env python3 - -import numpy as np - -rng = np.random.default_rng(7) -vals = rng.standard_normal(10 ** 6 + 1) -np.savetxt("random.inp", vals) diff --git a/examples/PACKAGES/electrode/thermo/sample.inp b/examples/PACKAGES/electrode/thermo/sample.inp deleted file mode 100644 index bf189cd2d6..0000000000 --- a/examples/PACKAGES/electrode/thermo/sample.inp +++ /dev/null @@ -1,14853 +0,0 @@ -LAMMPS data file via write_data, version 7 Aug 2019, timestep = 400000 - -5074 atoms -4 atom types -3116 bonds -1 bond types -1558 angles -1 angle types - -0.0000000000000000e+00 2.5000000000000000e+01 xlo xhi -0.0000000000000000e+00 2.5000000000000000e+01 ylo yhi -0.0000000000000000e+00 1.0000000000000000e+02 zlo zhi - -Masses - -1 1.00794 -2 15.9994 -3 1e+08 -4 1e+08 - -Atoms # full - -4675 1559 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+01 0 0 0 -4676 1559 3 0.0000000000000000e+00 2.5000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+01 0 0 0 -4677 1559 3 0.0000000000000000e+00 5.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+01 0 0 0 -4678 1560 3 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b/examples/PACKAGES/electrode/thermo/thermo/control.inp deleted file mode 100644 index 4c20ad85bb..0000000000 --- a/examples/PACKAGES/electrode/thermo/thermo/control.inp +++ /dev/null @@ -1,131 +0,0 @@ - -# Thermopotentiostat example calculation for nano-confined water -# between two electrodes (Ne) with applied voltage. Simulation -# can be performed with unmodified version of LAMMPS. Run as: -# -# lmp -in control.inp -# -# Output files: -# temp.dat temperature -# md.xyz trajectory -# final.inp final configuration for restarting -# -# F. Deissenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, -# wippermann@mpie.de, 12.08.2020 - - -units real -dimension 3 -atom_style full -processors * * 2 - -kspace_style pppm/electrode 1.0e-5 -kspace_modify slab 4.0 # non-periodic electrostatic boundary conditions in z-direction -kspace_modify gewald 0.2311815 -boundary p p f - -read_data ../sample.inp -include ../potential.inp -neighbor 2.0 bin -neigh_modify one 3000 - - - -# input parameters -# ---------------- - -variable dt equal 0.967553728 # time step [fs], - # 0.483776864 fs = 20 Hartree a.u. -variable dumpsteps equal 1000 # dump trajectory every ${dumpsteps} steps - - - -group moving_particles type 1 2 -group electrodes type 3 4 - -group Ne_left type 3 -group Ne_right type 4 - - - - -# NVE section (+ explicit thermostat if desired) -# ---------------------------------------------- - -timestep ${dt} - -# init velocities to setup new claculation, -# not needed here since sample.inp is already equilibrated (at Phi0 = 0 V) - -#velocity moving_particles create 350.0 4928459 rot yes dist gaussian - - -# apply explicit thermostat if desired, -# also not needed here since electrode charge distribution -# of thermopotentiostat has an explicit temperature (charge fluctuations) -# that actively controls the kinetic temperature - -#fix 1 moving_particles temp/csvr 350.0 350.0 ${th_time} 54324 -#fix 1 moving_particles langevin 350.0 350.0 ${th_time} 699483 - - -# integrate Hamiltonian equations of motion -> pure NVE ensemble - -fix 2 moving_particles nve - - -# ensure electrodes are not moving - -fix freeze1 Ne_left setforce 0.0 0.0 0.0 -fix freeze2 Ne_right setforce 0.0 0.0 0.0 - - - -# thermopotentiostat section -# -------------------------- - -fix thermoid Ne_left electrode/thermo 1.0 1.805132 couple Ne_right -1.0 temp 350 100 write_mat mat.csv - -# output section -# -------------- - -dump 5 all custom ${dumpsteps} md.xyz id element xu yu zu q -dump_modify 5 format float %20.15g element H O Ne_a Ne_b sort id - - -# compute temperature - -compute myTemp moving_particles temp -compute movppe moving_particles pe/atom -compute myPe moving_particles reduce sum c_movppe -compute myKe moving_particles ke -fix 6 moving_particles ave/time 1 1 1 c_myTemp c_myPe c_myKe file temp.dat format '%20.16f' - -# compute charges -compute q electrodes property/atom q -compute q_left Ne_left reduce sum c_q -compute q_right Ne_right reduce sum c_q -compute q_all electrodes reduce sum c_q - -thermo_style custom step etotal c_myTemp c_q_left c_q_right c_q_all f_thermoid[1] f_thermoid[2] -thermo 100 - - - -fix 3 moving_particles shake 0.0001 20 0 b 1 a 1 - - - -# run simulation and write final configuration for restart -# -------------------------------------------------------- - -# total number of timesteps - -run 100000 - - -# write final coordinates and velocities, -# nocoeff needed, or LAMMPS will not be able to restart from final.inp - -write_data final.inp nocoeff - diff --git a/examples/PACKAGES/electrode/thoams-fermi/.gitignore b/examples/PACKAGES/electrode/thoams-fermi/.gitignore deleted file mode 100644 index af86ef1473..0000000000 --- a/examples/PACKAGES/electrode/thoams-fermi/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -*.csv -log.lammps_* -tf.data diff --git a/examples/PACKAGES/electrode/thoams-fermi/charged.data b/examples/PACKAGES/electrode/thoams-fermi/charged.data deleted file mode 100644 index c4e4ee8daf..0000000000 --- a/examples/PACKAGES/electrode/thoams-fermi/charged.data +++ /dev/null @@ -1,600 +0,0 @@ -LAMMPS data file via write_data, version 24 Dec 2020, timestep = 0 - -288 atoms -2 atom types - -0.285001 25.325067 xlo xhi --0.368323 24.671743 ylo yhi --1.043333 43.303354 zlo zhi - -Masses - -1 196.966553 -2 196.966553 - -Pair Coeffs # lj/cut/coul/long - -1 0 0 -2 0 0 - -Atoms # full - -1 1 1 -0.00023 25.040066 0 8 0 1 0 -2 1 1 -0.002921 2.086672 2.086672 8 0 0 0 -3 1 1 -0.04033 2.086672 0 10.086673 0 1 0 -4 1 1 -0.012754 25.040066 2.086672 10.086673 0 0 0 -5 1 1 -0.000757 4.173345 0 8 0 1 0 -6 1 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0 -271 0 0 0 -272 0 0 0 -273 0 0 0 -276 0 0 0 -250 0 0 0 -251 0 0 0 -253 0 0 0 -254 0 0 0 -255 0 0 0 -256 0 0 0 -257 0 0 0 -260 0 0 0 -274 0 0 0 -275 0 0 0 -277 0 0 0 -278 0 0 0 -279 0 0 0 -280 0 0 0 -281 0 0 0 -284 0 0 0 -241 0 0 0 -244 0 0 0 -258 0 0 0 -259 0 0 0 -261 0 0 0 -262 0 0 0 -263 0 0 0 -264 0 0 0 -265 0 0 0 -268 0 0 0 -282 0 0 0 -283 0 0 0 -285 0 0 0 -286 0 0 0 -287 0 0 0 -288 0 0 0 diff --git a/examples/PACKAGES/electrode/thoams-fermi/charged.settings b/examples/PACKAGES/electrode/thoams-fermi/charged.settings deleted file mode 100644 index dc6396adb5..0000000000 --- a/examples/PACKAGES/electrode/thoams-fermi/charged.settings +++ /dev/null @@ -1,19 +0,0 @@ -atom_style full -units real -kspace_style pppm/electrode 1.0e-8 -kspace_modify gewald 0.231 -kspace_modify mesh 8 8 16 -kspace_modify order 5 - -boundary p p f -kspace_modify slab 3.0 -pair_style lj/cut/coul/long 12 12 -processors * * 1 - - -read_data "charged.data" - -group ele type 1 2 -group bot type 1 -group top type 2 -pair_coeff * * 0.0 0.0 diff --git a/examples/PACKAGES/electrode/thoams-fermi/tf.in b/examples/PACKAGES/electrode/thoams-fermi/tf.in deleted file mode 100644 index ee6a28f5f5..0000000000 --- a/examples/PACKAGES/electrode/thoams-fermi/tf.in +++ /dev/null @@ -1,10 +0,0 @@ -include charged.settings - -kspace_modify amat onestep - -fix fxupdate bot electrode/conp -1.0 1.805 couple top 1.0 write_mat tf.csv -fix_modify fxupdate tf 1 1.0 18.1715745 -fix_modify fxupdate tf 2 1.0 18.1715745 -run 0 - -write_data tf.data diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h index 40f8712ec1..e9753b3ceb 100644 --- a/src/ELECTRODE/electrode_kspace.h +++ b/src/ELECTRODE/electrode_kspace.h @@ -25,7 +25,7 @@ class ElectrodeKSpace { public: virtual void compute_vector(double *, int, int, bool) = 0; virtual void compute_vector_corr(double*, int, int, bool) = 0; - virtual void compute_matrix(bigint *, double **) = 0; + virtual void compute_matrix(bigint *, double **, bool) = 0; virtual void compute_matrix_corr(bigint *, double **) = 0; }; } // namespace LAMMPS_NS diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 581997cf19..39e845989e 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -76,7 +76,7 @@ void ElectrodeMatrix::setup_tf(const std::map &tf_types) /* ---------------------------------------------------------------------- */ -void ElectrodeMatrix::compute_array(double **array) +void ElectrodeMatrix::compute_array(double **array, bool timer_flag) { // setting all entries of coulomb matrix to zero size_t nbytes = sizeof(double) * ngroup * ngroup; @@ -85,10 +85,10 @@ void ElectrodeMatrix::compute_array(double **array) MPI_Barrier(world); double kspace_time = MPI_Wtime(); update_mpos(); - electrode_kspace->compute_matrix(&mpos[0], array); + electrode_kspace->compute_matrix(&mpos[0], array, timer_flag); MPI_Barrier(world); - if (comm->me == 0) - utils::logmesg(lmp, fmt::format("KSpace time: {}\n", MPI_Wtime() - kspace_time)); + if (timer_flag && (comm->me == 0)) + utils::logmesg(lmp, fmt::format("KSpace time: {:.4g} s\n", MPI_Wtime() - kspace_time)); pair_contribution(array); self_contribution(array); electrode_kspace->compute_matrix_corr(&mpos[0], array); diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index 63008a8b05..249420815b 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -27,7 +27,7 @@ class ElectrodeMatrix : protected Pointers { ElectrodeMatrix(class LAMMPS *, int, double); void setup(const std::unordered_map &, class Pair *, class NeighList *); void setup_tf(const std::map &); - void compute_array(double **); + void compute_array(double **, bool); int igroup; private: diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index f7f02a4b3e..9463e134af 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -58,22 +58,22 @@ ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int sensor_group, int source_group ElectrodeVector::~ElectrodeVector() { - if (comm->me == 0) { - utils::logmesg(lmp, fmt::format("B time: {}\n", b_time_total)); - utils::logmesg(lmp, fmt::format("B kspace time: {}\n", kspace_time_total)); - utils::logmesg(lmp, fmt::format("B pair time: {}\n", pair_time_total)); - utils::logmesg(lmp, fmt::format("B boundary time: {}\n", boundary_time_total)); + if (timer_flag && (comm->me == 0)) { + utils::logmesg(lmp, fmt::format("B time: {:.4g} s\n", b_time_total)); + utils::logmesg(lmp, fmt::format("B kspace time: {:.4g} s\n", kspace_time_total)); + utils::logmesg(lmp, fmt::format("B pair time: {:.4g} s\n", pair_time_total)); + utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total)); } } /* ---------------------------------------------------------------------- */ -void ElectrodeVector::setup(class Pair *fix_pair, - class NeighList *fix_neighlist) +void ElectrodeVector::setup(class Pair *fix_pair, class NeighList *fix_neighlist, bool timer_flag) { pair = fix_pair; cutsq = pair->cutsq; list = fix_neighlist; + this->timer_flag = timer_flag; electrode_kspace = dynamic_cast(force->kspace); if (electrode_kspace == nullptr) error->all(FLERR, "KSpace does not implement ElectrodeKSpace"); diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h index 8acded5c54..51b31fa8ff 100644 --- a/src/ELECTRODE/electrode_vector.h +++ b/src/ELECTRODE/electrode_vector.h @@ -25,7 +25,7 @@ class ElectrodeVector : protected Pointers { public: ElectrodeVector(class LAMMPS *, int, int, double, bool); ~ElectrodeVector() override; - void setup(class Pair *, class NeighList *); + void setup(class Pair *, class NeighList *, bool); void compute_vector(double *); int igroup, source_group; @@ -39,7 +39,6 @@ class ElectrodeVector : protected Pointers { class NeighList *list; class ElectrodeKSpace *electrode_kspace; - void pair_contribution(double *); double calc_erfc(double); @@ -47,6 +46,8 @@ class ElectrodeVector : protected Pointers { double pair_time_total; double boundary_time_total; double b_time_total; + + bool timer_flag; }; } // namespace LAMMPS_NS diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp index 3b0981ab13..d84ef317ff 100644 --- a/src/ELECTRODE/ewald_electrode.cpp +++ b/src/ELECTRODE/ewald_electrode.cpp @@ -957,7 +957,7 @@ void EwaldElectrode::compute_vector_corr(double *vec, int sensor_grpbit, int sou obtained. ------------------------------------------------------------------------- */ -void EwaldElectrode::compute_matrix(bigint *imat, double **matrix) +void EwaldElectrode::compute_matrix(bigint *imat, double **matrix, bool /* timer_flag */) { update_eikr(false); int nlocal = atom->nlocal; diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index 8c94f7be85..42a37be1e6 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -41,7 +41,7 @@ class EwaldElectrode : public Ewald, public ElectrodeKSpace { // k-space part of coulomb matrix computation void compute_vector(double *, int, int, bool) override; void compute_vector_corr(double*, int, int, bool) override; - void compute_matrix(bigint *, double **) override; + void compute_matrix(bigint *, double **, bool) override; void compute_matrix_corr(bigint *, double **) override; protected: diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 660b62f800..ccd6b54b1d 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -483,7 +483,7 @@ void FixElectrodeConp::setup_post_neighbor() // pair and list setups: evscale = force->qe2f / force->qqrd2e; - ele_vector->setup(pair, vec_neighlist); + ele_vector->setup(pair, vec_neighlist, timer_flag); if (!(read_mat || read_inv)) { if (etypes_neighlists) neighbor->build_one(mat_neighlist, 0); array_compute->setup(tag_to_iele, pair, mat_neighlist); @@ -519,7 +519,7 @@ void FixElectrodeConp::setup_post_neighbor() if (read_mat) read_from_file(input_file_mat, capacitance, "elastance"); else - array_compute->compute_array(capacitance); + array_compute->compute_array(capacitance, timer_flag); if (f_mat && !(read_inv)) write_to_file(f_mat, taglist_bygroup, order_matrix(group_idx, capacitance)); invert(); // TODO uncommented lots of stuff here @@ -538,7 +538,7 @@ void FixElectrodeConp::setup_post_neighbor() MPI_Barrier(world); if (timer_flag && (comm->me == 0)) utils::logmesg(lmp, - fmt::format("SD-vector and macro matrices time: {}\n", MPI_Wtime() - start)); + fmt::format("SD-vector and macro matrices time: {:.4g} s\n", MPI_Wtime() - start)); // initial charges and b vector update_charges(); @@ -574,7 +574,7 @@ void FixElectrodeConp::invert() { MPI_Barrier(world); double invert_time = MPI_Wtime(); - if (comm->me == 0) utils::logmesg(lmp, "CONP inverting matrix\n"); + if (timer_flag && (comm->me == 0)) utils::logmesg(lmp, "CONP inverting matrix\n"); int m = ngroup, n = ngroup, lda = ngroup; std::vector ipiv(ngroup); int const lwork = ngroup * ngroup; @@ -586,7 +586,7 @@ void FixElectrodeConp::invert() if (info_rf != 0 || info_ri != 0) error->all(FLERR, "CONP matrix inversion failed!"); MPI_Barrier(world); if (timer_flag && (comm->me == 0)) - utils::logmesg(lmp, fmt::format("Invert time: {}\n", MPI_Wtime() - invert_time)); + utils::logmesg(lmp, fmt::format("Invert time: {:.4g} s\n", MPI_Wtime() - invert_time)); } /* ---------------------------------------------------------------------- */ @@ -1056,8 +1056,8 @@ double FixElectrodeConp::gausscorr(int eflag, bool fflag) FixElectrodeConp::~FixElectrodeConp() { if (timer_flag && (comm->me == 0)) { - utils::logmesg(lmp, fmt::format("Multiplication time: {}\n", mult_time)); - utils::logmesg(lmp, fmt::format("Update time: {}\n", update_time)); + utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time)); + utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time)); } if (modify->find_fix(id) != -1) // avoid segfault if derived fixes' ctor throws err atom->delete_callback(id, Atom::GROW); // atomvec track local electrode atoms diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index ff71c1870f..eeadd1134c 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -100,6 +100,8 @@ void PPPMElectrode::init() if (me == 0) utils::logmesg(lmp, "PPPM/electrode initialization ...\n"); // error check + if (slabflag == 3) + error->all(FLERR, "Cannot (yet) use PPPM/electrode with 'kspace_modify slab ew2d'"); triclinic_check(); triclinic = domain->triclinic; @@ -662,7 +664,7 @@ void PPPMElectrode::project_psi(double *vec, int sensor_grpbit) ------------------------------------------------------------------------- */ -void PPPMElectrode::compute_matrix(bigint *imat, double **matrix) +void PPPMElectrode::compute_matrix(bigint *imat, double **matrix, bool timer_flag) { // TODO replace compute with required setup compute(1, 0); @@ -699,16 +701,17 @@ void PPPMElectrode::compute_matrix(bigint *imat, double **matrix) MPI_Allreduce(MPI_IN_PLACE, &(x_ele[0][0]), nmat * 3, MPI_DOUBLE, MPI_SUM, world); if (conp_one_step) - one_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + one_step_multiplication(imat, greens_real, x_ele, matrix, nmat, timer_flag); else - two_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + two_step_multiplication(imat, greens_real, x_ele, matrix, nmat, timer_flag); memory->destroy(x_ele); } /* ----------------------------------------------------------------------*/ void PPPMElectrode::one_step_multiplication(bigint *imat, const std::vector &greens_real, - double **x_ele, double **matrix, int const nmat) + double **x_ele, double **matrix, int const nmat, + bool timer_flag) { // map green's function in real space from mesh to particle positions // with matrix multiplication 'W^T G W' in one steps. Uses less memory than @@ -791,14 +794,15 @@ void PPPMElectrode::one_step_multiplication(bigint *imat, const std::vectorme == 0) - utils::logmesg(lmp, fmt::format("Single step time: {}\n", MPI_Wtime() - step1_time)); + if (timer_flag && (comm->me == 0)) + utils::logmesg(lmp, fmt::format("Single step time: {:.4g} s\n", MPI_Wtime() - step1_time)); } /* ----------------------------------------------------------------------*/ void PPPMElectrode::two_step_multiplication(bigint *imat, const std::vector &greens_real, - double **x_ele, double **matrix, int const nmat) + double **x_ele, double **matrix, int const nmat, + bool timer_flag) { // map green's function in real space from mesh to particle positions // with matrix multiplication 'W^T G W' in two steps. gw is result of @@ -853,8 +857,8 @@ void PPPMElectrode::two_step_multiplication(bigint *imat, const std::vectorme == 0) - utils::logmesg(lmp, fmt::format("step 1 time: {}\n", MPI_Wtime() - step1_time)); + if (timer_flag && (comm->me == 0)) + utils::logmesg(lmp, fmt::format("step 1 time: {:.4g} s\n", MPI_Wtime() - step1_time)); // nested loop over electrode atoms i and j and stencil of i double step2_time = MPI_Wtime(); @@ -891,8 +895,8 @@ void PPPMElectrode::two_step_multiplication(bigint *imat, const std::vectorme == 0) - utils::logmesg(lmp, fmt::format("step 2 time: {}\n", MPI_Wtime() - step2_time)); + if (timer_flag && (comm->me == 0)) + utils::logmesg(lmp, fmt::format("step 2 time: {:.4g} s\n", MPI_Wtime() - step2_time)); } /* ---------------------------------------------------------------------- diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index f9d31507bf..f774ed7cb7 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -61,7 +61,7 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { void compute_vector(double *, int, int, bool) override; void compute_vector_corr(double*, int, int, bool) override; - void compute_matrix(bigint *, double **) override; + void compute_matrix(bigint *, double **, bool) override; void compute_matrix_corr(bigint *, double **) override; void compute_group_group(int, int, int) override; @@ -115,9 +115,9 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { void make_rho_in_brick(int, FFT_SCALAR ***, bool); void project_psi(double *, int); void one_step_multiplication(bigint *, const std::vector &, double **, double **, - int const); + int const, bool); void two_step_multiplication(bigint *, const std::vector &, double **, double **, - int const); + int const, bool); bool compute_vector_called; }; diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 78417297e4..cff6ff6b9a 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -91,6 +91,8 @@ void PPPMElectrodeIntel::init() PPPMIntel::init(); // PPPM/electrode/intel - specific checks + if (slabflag == 3) + error->all(FLERR, "Cannot (yet) use PPPM/electrode/intel with 'kspace_modify slab ew2d'"); triclinic_check(); triclinic = domain->triclinic; @@ -496,9 +498,8 @@ void PPPMElectrodeIntel::project_psi(IntelBuffers *buffers, double } } /* ---------------------------------------------------------------------- - ------------------------------------------------------------------------- - */ -void PPPMElectrodeIntel::compute_matrix(bigint *imat, double **matrix) + --------------------------------------------------------------------- */ +void PPPMElectrodeIntel::compute_matrix(bigint *imat, double **matrix, bool timer_flag) { // TODO replace compute with required setup compute(1, 0); @@ -535,16 +536,17 @@ void PPPMElectrodeIntel::compute_matrix(bigint *imat, double **matrix) MPI_Allreduce(MPI_IN_PLACE, &(x_ele[0][0]), nmat * 3, MPI_DOUBLE, MPI_SUM, world); if (conp_one_step) - one_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + one_step_multiplication(imat, greens_real, x_ele, matrix, nmat, timer_flag); else - two_step_multiplication(imat, greens_real, x_ele, matrix, nmat); + two_step_multiplication(imat, greens_real, x_ele, matrix, nmat, timer_flag); memory->destroy(x_ele); } /* ----------------------------------------------------------------------*/ void PPPMElectrodeIntel::one_step_multiplication(bigint *imat, vector greens_real, - double **x_ele, double **matrix, int const nmat) + double **x_ele, double **matrix, int const nmat, + bool timer_flag) { // map green's function in real space from mesh to particle positions // with matrix multiplication 'W^T G W' in one steps. Uses less memory than @@ -695,14 +697,15 @@ void PPPMElectrodeIntel::one_step_multiplication(bigint *imat, vector gr } } MPI_Barrier(world); - if (comm->me == 0) - utils::logmesg(lmp, fmt::format("Single step time: {}\n", MPI_Wtime() - step1_time)); + if (timer_flag && (comm->me == 0)) + utils::logmesg(lmp, fmt::format("Single step time: {:.4g} s\n", MPI_Wtime() - step1_time)); } /* ----------------------------------------------------------------------*/ void PPPMElectrodeIntel::two_step_multiplication(bigint *imat, vector greens_real, - double **x_ele, double **matrix, int const nmat) + double **x_ele, double **matrix, int const nmat, + bool timer_flag) { // map green's function in real space from mesh to particle positions // with matrix multiplication 'W^T G W' in two steps. gw is result of @@ -791,8 +794,8 @@ void PPPMElectrodeIntel::two_step_multiplication(bigint *imat, vector gr } } MPI_Barrier(world); - if (comm->me == 0) - utils::logmesg(lmp, fmt::format("step 1 time: {}\n", MPI_Wtime() - step1_time)); + if (timer_flag && (comm->me == 0)) + utils::logmesg(lmp, fmt::format("step 1 time: {:.4g} s\n", MPI_Wtime() - step1_time)); // nested loop over electrode atoms i and j and stencil of i double step2_time = MPI_Wtime(); @@ -861,8 +864,8 @@ void PPPMElectrodeIntel::two_step_multiplication(bigint *imat, vector gr } } MPI_Barrier(world); - if (comm->me == 0) - utils::logmesg(lmp, fmt::format("step 2 time: {}\n", MPI_Wtime() - step2_time)); + if (timer_flag && (comm->me == 0)) + utils::logmesg(lmp, fmt::format("step 2 time: {:.4g} s\n", MPI_Wtime() - step2_time)); } template diff --git a/src/INTEL/pppm_electrode_intel.h b/src/INTEL/pppm_electrode_intel.h index f3833c28e4..fecd14ec18 100644 --- a/src/INTEL/pppm_electrode_intel.h +++ b/src/INTEL/pppm_electrode_intel.h @@ -47,9 +47,9 @@ class PPPMElectrodeIntel : public PPPMIntel, public ElectrodeKSpace { void compute(int, int); void compute_vector(double *, int, int, bool) override; - void compute_vector_corr(double*, int, int, bool) override; - void compute_matrix(bigint *, double **); - void compute_matrix_corr(bigint *, double **); + void compute_vector_corr(double *, int, int, bool) override; + void compute_matrix(bigint *, double **, bool) override; + void compute_matrix_corr(bigint *, double **) override; void compute_group_group(int, int, int); @@ -89,8 +89,10 @@ class PPPMElectrodeIntel : public PPPMIntel, public ElectrodeKSpace { project_psi(buffers, vec, sensor_grpbit); } - void one_step_multiplication(bigint *, std::vector, double **, double **, int const); - void two_step_multiplication(bigint *, std::vector, double **, double **, int const); + void one_step_multiplication(bigint *, std::vector, double **, double **, int const, + bool); + void two_step_multiplication(bigint *, std::vector, double **, double **, int const, + bool); bool compute_vector_called; }; From 72011bf3250c796b4940763cfd866c702504b13f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 26 Apr 2022 11:55:24 +0200 Subject: [PATCH 074/343] Updated doc (use of overlap clarified) --- doc/src/create_atoms.rst | 10 ++++++++++ src/create_atoms.cpp | 5 +---- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 5e47333b5a..20061930e4 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -314,6 +314,16 @@ radius is taken into account so that all new molecules will be created at locations not closer than (*radius* + molecule radius) from the location of any existing atom in the system. +.. note:: + + Checking for overlaps is a very costly operation (O(N) for each new atom/molecule, + where N is the number of existing atoms) and the intended use of this keyword is, + for example, adding small amounts of new atoms/molecules to relatively sparse systems + mid simulation (between consecutive runs), i.e. where running an energy minimization + procedure isn't an option. + In any case, the use of the *maxtries* keyword in combination with *overlap* is + highly recommended. + The *units* keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the *single* style. A *box* value selects standard distance units as defined by diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 32e5b24ba6..c969273c63 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -769,10 +769,7 @@ void CreateAtoms::add_random() if (overlapflag) { int reject_local = 0; - //TODO this could be done only on the proc where coords are - // (using local + ghost atoms), BUT it is possible that - // ocutsq > skin^2 (although highly unlikely... warning?) - // This is only relevant for highly inhomogeous systems... ? + // Could be done more efficiently... (only on proc where coords are?) for (int i = 0; i < nlocal; i++) { delx = xone[0] - x[i][0]; dely = xone[1] - x[i][1]; From a649fa3a79c00d131e7e25d349c01b9c0bd7fac5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 26 Apr 2022 06:20:00 -0400 Subject: [PATCH 075/343] detect yaml file output by file name --- src/fix_ave_time.cpp | 4 +++- src/fix_ave_time.h | 1 + unittest/utils/test_utils.cpp | 21 +++++++++++++++++++++ 3 files changed, 25 insertions(+), 1 deletion(-) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index ee08c859f4..660d8c155d 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -1009,6 +1009,7 @@ void FixAveTime::options(int iarg, int narg, char **arg) noff = 0; offlist = nullptr; overwrite = 0; + yaml_flag = false; format_user = nullptr; format = (char *) " %g"; title1 = nullptr; @@ -1020,11 +1021,12 @@ void FixAveTime::options(int iarg, int narg, char **arg) while (iarg < narg) { if (strcmp(arg[iarg],"file") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); + yaml_flag = utils::strmatch(arg[iarg+1],"\\.[yY][aA]?[mM][lL]$"); if (me == 0) { fp = fopen(arg[iarg+1],"w"); if (fp == nullptr) error->one(FLERR,"Cannot open fix ave/time file {}: {}", - arg[iarg+1], utils::getsyserror()); + arg[iarg+1], utils::getsyserror()); } iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index d2c7b4752b..dda548b646 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -48,6 +48,7 @@ class FixAveTime : public Fix { int any_variable_length; int all_variable_length; int lockforever; + bool yaml_flag; int ave, nwindow, startstep, mode; int noff, overwrite; diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 900ce6814c..e452314419 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -519,6 +519,27 @@ TEST(Utils, strmatch_opt_char) ASSERT_FALSE(utils::strmatch("x_name", "^[cfvid]2?_name")); } +TEST(Utils, strmatch_yaml_suffix) +{ + ASSERT_TRUE(utils::strmatch("test.yaml", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_TRUE(utils::strmatch("test.yml", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_TRUE(utils::strmatch("TEST.YAML", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_TRUE(utils::strmatch("TEST.YML", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("test.yamlx", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("test.ymlx", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("TEST.YAMLX", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("TEST.YMLX", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("testyaml", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("testyml", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("TESTYAML", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("TESTYML", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("yaml.test", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("yml.test", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("YAML.TEST", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("YML.TEST", "\\.[yY][aA]?[mM][lL]$")); + ASSERT_FALSE(utils::strmatch("test", "\\.[yY][aA]?[mM][lL]$")); +} + TEST(Utils, strmatch_dot) { ASSERT_TRUE(utils::strmatch("rigid", ".igid")); From 192b22a6ce86866416e434254036fb6010ed7dae Mon Sep 17 00:00:00 2001 From: Ludwig Ahrens-Iwers Date: Tue, 26 Apr 2022 13:33:27 +0000 Subject: [PATCH 076/343] Set rng init for electrode/thermo --- doc/src/fix_electrode_conp.rst | 3 +- .../PACKAGES/electrode/graph-il/in.thermo | 2 +- .../log.26Apr2022.graph-il-thermo.g++.1 | 32 +++++++++---------- .../log.26Apr2022.graph-il-thermo.g++.4 | 30 ++++++++--------- src/ELECTRODE/fix_electrode_conp.cpp | 3 +- src/ELECTRODE/fix_electrode_conp.h | 1 + src/ELECTRODE/fix_electrode_thermo.cpp | 2 +- 7 files changed, 38 insertions(+), 35 deletions(-) diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst index eb663eb395..75b099995f 100644 --- a/doc/src/fix_electrode_conp.rst +++ b/doc/src/fix_electrode_conp.rst @@ -27,7 +27,7 @@ Syntax fix ID group-ID electrode/conp potential eta keyword values ... fix ID group-ID electrode/conq charge eta keyword values ... - fix ID group-ID electrode/thermo potential eta temp T_v tau_v keyword values ... + fix ID group-ID electrode/thermo potential eta temp T_v tau_v rng_v keyword values ... * ID, group-ID are documented in fix command * mode = electrode/conp or electrode/conq or electrode/thermo @@ -36,6 +36,7 @@ Syntax * eta = reciprocal width of electrode charge smearing * T_v = temperature of thermo-potentiostat * tau_v = time constant of thermo-potentiostat +* rng_v = integer used to initialize random number generator .. parsed-literal:: diff --git a/examples/PACKAGES/electrode/graph-il/in.thermo b/examples/PACKAGES/electrode/graph-il/in.thermo index ce3a0a0e26..a1d75196c9 100644 --- a/examples/PACKAGES/electrode/graph-il/in.thermo +++ b/examples/PACKAGES/electrode/graph-il/in.thermo @@ -6,7 +6,7 @@ include settings.mod # styles, groups, computes and fixes kspace_modify slab 3.0 unfix nvt # remove NVT thermostat included from "settings.mod" -fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 7 # temp tau rng # to compare to regular constant potential, switch previous line to this: #fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on fix nve electrolyte nve diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 index 0f3e864496..e6fe963222 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.1 @@ -37,8 +37,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.013 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.024 seconds group bot molecule 641 416 atoms in group bot @@ -56,7 +56,7 @@ fix shake bmi shake 1e-4 20 0 b 1 2 a 1 0 = # of size 3 clusters 0 = # of size 4 clusters 320 = # of frozen angles - find clusters CPU = 0.001 seconds + find clusters CPU = 0.000 seconds variable q atom q compute qtop top reduce sum v_q @@ -65,7 +65,7 @@ compute ctemp electrolyte temp kspace_modify slab 3.0 unfix nvt # remove NVT thermostat included from "settings.mod" -fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 7 # temp tau rng 832 atoms in group conp_group # to compare to regular constant potential, switch previous line to this: #fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on @@ -122,22 +122,22 @@ Per MPI rank memory allocation (min/avg/max) = 56.89 | 56.89 | 56.89 Mbytes 400 54.366979 195.86852 25136646 25137206 -0.10239753 0.10239753 450 54.906542 197.81241 25136642 25137208 -0.099987401 0.099987401 500 54.33841 195.7656 25136642 25137201 -0.21295942 0.21295942 -Loop time of 57.1461 on 1 procs for 500 steps with 3776 atoms +Loop time of 49.9831 on 1 procs for 500 steps with 3776 atoms -Performance: 0.756 ns/day, 31.748 hours/ns, 8.749 timesteps/s -394.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.864 ns/day, 27.768 hours/ns, 10.003 timesteps/s +393.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.46 | 21.46 | 21.46 | 0.0 | 37.55 -Bond | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.00 -Kspace | 18.682 | 18.682 | 18.682 | 0.0 | 32.69 -Neigh | 0.21613 | 0.21613 | 0.21613 | 0.0 | 0.38 -Comm | 0.048817 | 0.048817 | 0.048817 | 0.0 | 0.09 -Output | 0.0017289 | 0.0017289 | 0.0017289 | 0.0 | 0.00 -Modify | 16.721 | 16.721 | 16.721 | 0.0 | 29.26 -Other | | 0.01639 | | | 0.03 +Pair | 17.01 | 17.01 | 17.01 | 0.0 | 34.03 +Bond | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.00 +Kspace | 18.096 | 18.096 | 18.096 | 0.0 | 36.20 +Neigh | 0.1828 | 0.1828 | 0.1828 | 0.0 | 0.37 +Comm | 0.043856 | 0.043856 | 0.043856 | 0.0 | 0.09 +Output | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.00 +Modify | 14.632 | 14.632 | 14.632 | 0.0 | 29.27 +Other | | 0.01548 | | | 0.03 Nlocal: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -151,4 +151,4 @@ Ave neighs/atom = 457.08845 Ave special neighs/atom = 0.50847458 Neighbor list builds = 5 Dangerous builds = 0 -Total wall time: 0:01:53 +Total wall time: 0:01:50 diff --git a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 index 4aa17e09d6..006fe4d31b 100644 --- a/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 +++ b/examples/PACKAGES/electrode/graph-il/log.26Apr2022.graph-il-thermo.g++.4 @@ -38,8 +38,8 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_data CPU = 0.020 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.025 seconds group bot molecule 641 416 atoms in group bot @@ -66,7 +66,7 @@ compute ctemp electrolyte temp kspace_modify slab 3.0 unfix nvt # remove NVT thermostat included from "settings.mod" -fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 +fix conpthermo bot electrode/thermo -1.0 1.979 couple top 1.0 etypes 5 temp 500 100 7 # temp tau rng 832 atoms in group conp_group # to compare to regular constant potential, switch previous line to this: #fix conp bot electrode/conp -1.0 1.979 couple top 1.0 etypes 5 symm on @@ -123,22 +123,22 @@ Per MPI rank memory allocation (min/avg/max) = 23.63 | 27.46 | 31.29 Mbytes 400 54.366979 195.86852 25136646 25137206 -0.10239753 0.10239753 450 54.906542 197.81241 25136642 25137208 -0.099987401 0.099987401 500 54.33841 195.7656 25136642 25137201 -0.21295942 0.21295942 -Loop time of 35.5912 on 4 procs for 500 steps with 3776 atoms +Loop time of 27.6772 on 4 procs for 500 steps with 3776 atoms -Performance: 1.214 ns/day, 19.773 hours/ns, 14.048 timesteps/s -94.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1.561 ns/day, 15.376 hours/ns, 18.065 timesteps/s +91.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.6394 | 7.8432 | 8.0506 | 6.5 | 22.04 -Bond | 0.0007217 | 0.0007899 | 0.0008878 | 0.0 | 0.00 -Kspace | 16.214 | 16.422 | 16.624 | 4.5 | 46.14 -Neigh | 0.094438 | 0.094566 | 0.094678 | 0.0 | 0.27 -Comm | 0.15777 | 0.16435 | 0.17055 | 1.4 | 0.46 -Output | 0.0011138 | 0.0013714 | 0.0020178 | 1.0 | 0.00 -Modify | 11.027 | 11.035 | 11.044 | 0.2 | 31.00 -Other | | 0.03023 | | | 0.08 +Pair | 4.6214 | 4.8032 | 4.9546 | 6.5 | 17.35 +Bond | 0.0005324 | 0.00060509 | 0.00069468 | 0.0 | 0.00 +Kspace | 13.883 | 14.034 | 14.216 | 3.8 | 50.71 +Neigh | 0.061704 | 0.061727 | 0.06176 | 0.0 | 0.22 +Comm | 0.10101 | 0.10374 | 0.10645 | 0.8 | 0.37 +Output | 0.00086818 | 0.0010909 | 0.001715 | 1.1 | 0.00 +Modify | 8.65 | 8.6524 | 8.6545 | 0.1 | 31.26 +Other | | 0.02055 | | | 0.07 Nlocal: 944 ave 951 max 940 min Histogram: 1 1 1 0 0 0 0 0 0 1 @@ -152,4 +152,4 @@ Ave neighs/atom = 457.08845 Ave special neighs/atom = 0.50847458 Neighbor list builds = 5 Dangerous builds = 0 -Total wall time: 0:01:01 +Total wall time: 0:00:50 diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index ccd6b54b1d..be03d50f91 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -172,11 +172,12 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : for (int i = ilo; i <= ihi; ++i) etypes.push_back(i); etypes_neighlists = true; } else if ((strcmp(arg[iarg], "temp") == 0)) { - if (iarg + 3 > narg) error->all(FLERR, "Need two arguments after temp command"); + if (iarg + 4 > narg) error->all(FLERR, "Need three arguments after temp command"); if (strcmp(this->style, "electrode/thermo") != 0) error->all(FLERR, "temp keyword not available for this electrode fix"); thermo_temp = force->boltz / force->qe2f * utils::numeric(FLERR, arg[++iarg], false, lmp); thermo_time = utils::numeric(FLERR, arg[++iarg], false, lmp); + thermo_init = utils::inumeric(FLERR, arg[++iarg], false, lmp); } else if ((strcmp(arg[iarg], "ffield") == 0)) { if (iarg + 2 > narg) error->all(FLERR, "Need yes/no command after ffield keyword"); char *ffield_arg = arg[++iarg]; diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 8e7064072d..5113ad46cb 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -77,6 +77,7 @@ class FixElectrodeConp : public Fix { std::vector> macro_elastance; // used by conq std::vector> macro_capacitance; // used by thermo double thermo_temp, thermo_time; // used by electrode/thermo only + int thermo_init; // initializer for rng in electrode/thermo bool ffield; // possibly tweak electrode/conq's version std::string fixname; // used by electrode/ffield to set up internal efield bool intelflag; diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp index 940739029e..5d3d1c67b1 100644 --- a/src/ELECTRODE/fix_electrode_thermo.cpp +++ b/src/ELECTRODE/fix_electrode_thermo.cpp @@ -45,7 +45,7 @@ FixElectrodeThermo::FixElectrodeThermo(LAMMPS *lmp, int narg, char **arg) : if (symm) error->all(FLERR, "Keyword symm on not allowed in electrode/thermo"); if (thermo_time < SMALL) error->all(FLERR, "Keyword temp not set or zero in electrode/thermo"); - thermo_random = new RanMars(lmp, 7); + thermo_random = new RanMars(lmp, thermo_init); if (group_psi_var_styles[0] == CONST) delta_psi_0 = group_psi[1] - group_psi[0]; } From 26278643d4660fa35f712705378be384914913fb Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 26 Apr 2022 08:22:00 -0600 Subject: [PATCH 077/343] Port changes to Kokkos --- src/KOKKOS/pair_snap_kokkos.h | 2 ++ src/KOKKOS/pair_snap_kokkos_impl.h | 32 ++++++++++++++++++++++-------- 2 files changed, 26 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index bdad113c18..1c0bf38699 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -280,6 +280,8 @@ inline double dist2(double* x,double* y); Kokkos::View d_radelem; // element radii Kokkos::View d_wjelem; // elements weights Kokkos::View d_coeffelem; // element bispectrum coefficients + Kokkos::View d_sinnerelem; // element inner cutoff midpoint + Kokkos::View d_dinnerelem; // element inner cutoff half-width Kokkos::View d_map; // mapping from atom types to elements Kokkos::View d_ninside; // ninside for all atoms in list Kokkos::View d_beta; // betas for all atoms in list diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 6bc034a163..7c621176cd 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -578,15 +578,21 @@ void PairSNAPKokkos::coeff(int narg, char d_radelem = Kokkos::View("pair:radelem",nelements); d_wjelem = Kokkos::View("pair:wjelem",nelements); d_coeffelem = Kokkos::View("pair:coeffelem",nelements,ncoeffall); + d_sinnerelem = Kokkos::View("pair:sinnerelem",nelements); + d_dinnerelem = Kokkos::View("pair:dinnerelem",nelements); auto h_radelem = Kokkos::create_mirror_view(d_radelem); auto h_wjelem = Kokkos::create_mirror_view(d_wjelem); auto h_coeffelem = Kokkos::create_mirror_view(d_coeffelem); + auto h_sinnerelem = Kokkos::create_mirror_view(d_sinnerelem); + auto h_dinnerelem = Kokkos::create_mirror_view(d_dinnerelem); auto h_map = Kokkos::create_mirror_view(d_map); for (int ielem = 0; ielem < nelements; ielem++) { h_radelem(ielem) = radelem[ielem]; h_wjelem(ielem) = wjelem[ielem]; + h_sinnerelem(ielem) = sinnerelem[ielem]; + h_dinnerelem(ielem) = dinnerelem[ielem]; for (int jcoeff = 0; jcoeff < ncoeffall; jcoeff++) { h_coeffelem(ielem,jcoeff) = coeffelem[ielem][jcoeff]; } @@ -599,6 +605,8 @@ void PairSNAPKokkos::coeff(int narg, char Kokkos::deep_copy(d_radelem,h_radelem); Kokkos::deep_copy(d_wjelem,h_wjelem); Kokkos::deep_copy(d_coeffelem,h_coeffelem); + Kokkos::deep_copy(d_sinnerelem,h_sinnerelem); + Kokkos::deep_copy(d_dinnerelem,h_dinnerelem); Kokkos::deep_copy(d_map,h_map); snaKK = SNAKokkos(rfac0,twojmax, @@ -724,15 +732,19 @@ void PairSNAPKokkos::operator() (TagPairSN const F_FLOAT dx = x(j,0) - xtmp; const F_FLOAT dy = x(j,1) - ytmp; const F_FLOAT dz = x(j,2) - ztmp; - const int elem_j = d_map[jtype]; + const int jelem = d_map[jtype]; my_sna.rij(ii,offset,0) = static_cast(dx); my_sna.rij(ii,offset,1) = static_cast(dy); my_sna.rij(ii,offset,2) = static_cast(dz); - my_sna.wj(ii,offset) = static_cast(d_wjelem[elem_j]); - my_sna.rcutij(ii,offset) = static_cast((radi + d_radelem[elem_j])*rcutfac); + my_sna.wj(ii,offset) = static_cast(d_wjelem[jelem]); + my_sna.rcutij(ii,offset) = static_cast((radi + d_radelem[jelem])*rcutfac); my_sna.inside(ii,offset) = j; + if (switchinnerflag) { + my_sna.sinnerij(ii,ninside) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]); + my_sna.dinnerij(ii,ninside) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]); + } if (chemflag) - my_sna.element(ii,offset) = elem_j; + my_sna.element(ii,offset) = jelem; else my_sna.element(ii,offset) = 0; } @@ -1080,18 +1092,22 @@ void PairSNAPKokkos::operator() (TagPairSN const int jtype = type(j); const F_FLOAT rsq = dx*dx + dy*dy + dz*dz; - const int elem_j = d_map[jtype]; + const int jelem = d_map[jtype]; if (rsq < rnd_cutsq(itype,jtype)) { if (final) { my_sna.rij(ii,offset,0) = static_cast(dx); my_sna.rij(ii,offset,1) = static_cast(dy); my_sna.rij(ii,offset,2) = static_cast(dz); - my_sna.wj(ii,offset) = static_cast(d_wjelem[elem_j]); - my_sna.rcutij(ii,offset) = static_cast((radi + d_radelem[elem_j])*rcutfac); + my_sna.wj(ii,offset) = static_cast(d_wjelem[jelem]); + my_sna.rcutij(ii,offset) = static_cast((radi + d_radelem[jelem])*rcutfac); my_sna.inside(ii,offset) = j; + if (switchinnerflag) { + my_sna.sinnerij(ii,ninside) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]); + my_sna.dinnerij(ii,ninside) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]); + } if (chemflag) - my_sna.element(ii,offset) = elem_j; + my_sna.element(ii,offset) = jelem; else my_sna.element(ii,offset) = 0; } From 800e0a73574282b45bc3f01aa07c7eb4fd9eda73 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 26 Apr 2022 09:34:27 -0600 Subject: [PATCH 078/343] bug fix for new fix adapt angle support --- src/angle.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/angle.cpp b/src/angle.cpp index 6fdb9307cb..0756ce1fbd 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -31,6 +31,7 @@ Angle::Angle(LAMMPS *_lmp) : Pointers(_lmp) energy = 0.0; virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0; writedata = 1; + reinitflag = 1; allocated = 0; suffix_flag = Suffix::NONE; From d04cb4ba42834e0feccf0f999f2eff11ff75a5a1 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 26 Apr 2022 13:58:18 -0600 Subject: [PATCH 079/343] edits to doc page --- doc/src/create_atoms.rst | 156 ++++++++++++++++++++++----------------- 1 file changed, 89 insertions(+), 67 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 20061930e4..4ab538475e 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -26,7 +26,7 @@ Syntax region-ID = create atoms within this region, use NULL for entire simulation box * zero or more keyword/value pairs may be appended -* keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *maxtries* or *overlap* or *units* +* keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *overlap* or *maxtry* or *units* .. parsed-literal:: @@ -50,8 +50,10 @@ Syntax *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule - *maxtries* value = N = number of tries (for a single particle to be created) before failure - *overlap* value = radius = the minimum distance from existing atoms (to avoid overlapping/huge forces) + *maxtry* value = Ntry + Ntry = number of attempts to insert a particle before failure + *overlap* value = radius + radius = only insert if at least this distance from all existing atoms *units* value = *lattice* or *box* *lattice* = the geometry is defined in lattice units *box* = the geometry is defined in simulation box units @@ -100,16 +102,16 @@ particular dimension, LAMMPS is careful to put exactly one particle at the boundary (on either side of the box), not zero or two. For the *region* style, a geometric volume is filled with particles on -the lattice. This volume what is inside the simulation box and is -also consistent with the region volume. See the :doc:`region ` -command for details. Note that a region can be specified so that its -"volume" is either inside or outside a geometric boundary. Also note -that if your region is the same size as a periodic simulation box (in -some dimension), LAMMPS does not implement the same logic described -above as for the *box* style, to insure exactly one particle at -periodic boundaries. if this is what you desire, you should either -use the *box* style, or tweak the region size to get precisely the -particles you want. +the lattice. This volume is what is both inside the simulation box +and also consistent with the region volume. See the :doc:`region +` command for details. Note that a region can be specified so +that its "volume" is either inside or outside its geometric boundary. +Also note that if a region is the same size as a periodic simulation +box (in some dimension), LAMMPS does not implement the same logic +described above for the *box* style, to insure exactly one particle at +periodic boundaries. If this is desired, you should either use the +*box* style, or tweak the region size to get precisely the particles +you want. For the *single* style, a single particle is added to the system at the specified coordinates. This can be useful for debugging purposes @@ -121,39 +123,44 @@ randomly generated coordinates, which can be useful for generating an amorphous system. The particles are created one by one using the specified random number *seed*, resulting in the same set of particles coordinates, independent of how many processors are being used in the -simulation. If the *region-ID* argument is specified as NULL, then +simulation. Unless the *overlap* keyword is specified, particles +created by the *random* style will typically be highly overlapped. + +If the *region-ID* argument is specified as NULL, then the created particles will be anywhere in the simulation box. If a *region-ID* is specified, a geometric volume is filled which is both inside the simulation box and is also consistent with the region -volume. See the :doc:`region ` command for details. Note that -a region can be specified so that its "volume" is either inside or -outside a geometric boundary. +volume. See the :doc:`region ` command for details. Note +that a region can be specified so that its "volume" is either inside +or outside its geometric boundary. -.. note:: +Note that the create_atoms command adds particles to those that +already exist. This means it can be used to add particles to a system +previously read in from a data or restart file. Or the create_atoms +command can be used multiple times, to add multiple sets of particles +to the simulation. For example, grain boundaries can be created, by +interleaving the create_atoms command with :doc:`lattice ` +commands specifying different orientations. - Particles generated by the *random* style (without the *overlap* keyword) - will typically be highly overlapped which will cause many interatomic - potentials to compute large energies and forces. Thus you should either - perform an :doc:`energy minimization ` or run dynamics with - :doc:`fix nve/limit ` to equilibrate such a system, before - running normal dynamics. +Whenever this command is used, care care should be taken to insure +that the resulting system does not contain particles which are highly +overlapped. Such overlaps will cause many interatomic potentials to +compute huge energies and forces, leading to bad dynamics. There are +several strategies to avoid this problem: -Note that this command adds particles to those that already exist. -This means it can be used to add particles to a system previously read -in from a data or restart file. Or the create_atoms command can be -used multiple times, to add multiple sets of particles to the -simulation. For example, grain boundaries can be created, by -interleaving create_atoms with :doc:`lattice ` commands -specifying different orientations. By using the create_atoms command -in conjunction with the :doc:`delete_atoms ` command, -reasonably complex geometries can be created, or a protein can be -solvated with a surrounding box of water molecules. +* Use the :doc:`delete_atoms overlap ` command after +create_atoms. For example, this could be used to overlay and surround +a large protein molecule with a volume of water molecules, then delete +water molecules that overlap with the protein atoms. -In all these cases, care should be taken to insure that new atoms do -not overlap existing atoms inappropriately, especially if molecules -are being added. For this reason the *overlap* keyword is provided, -also the :doc:`delete_atoms ` command can be used to remove -overlapping atoms or molecules. +* For the *random* style, use the optional *overlap* keyword to avoid +overlaps when each new particle is created. + +* Before running dynamics on an overlapped system, perform an +:doc:`energy minimization `. Or run initial dynamics with +:doc:`pair_style soft ` or with :doc:`fix nve/limit +` to un-overlap the system, before running normal +dynamics. .. note:: @@ -209,7 +216,7 @@ not overlap, regardless of their relative orientations. ---------- -This is the meaning of the other allowed keywords. +This is the meaning of the other optional keywords. The *basis* keyword is only used when atoms (not molecules) are being created. It specifies an atom type that will be assigned to specific @@ -296,33 +303,47 @@ 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 *maxtries* keyword limits the number of tries to generate coordinates -for a new particle that satisfies all requirements (region, var, overlap, -...) before the command fails. This keyword is available only with the -*random* style and the default number of tries is 1000 per particle. The -use of this keyword is recommended when using the *overlap* keyword, -otherwise it is usually not necessary (but can be useful). - -The *overlap* keyword can be used with the *random* style (and only the -*random* style) to prevent the newly created particles from overlapping or being -created too close to others. When the particles being created are **single -atoms** the *radius* parameter passed with the keyword denotes the distance -between particle locations/centers, meaning that all new atoms will be created -at locations not closer than *radius* from the location of any other atom in -the system. When the particles being created are **molecules** the molecule -radius is taken into account so that all new molecules will be created -at locations not closer than (*radius* + molecule radius) from the location -of any existing atom in the system. +The *overlap* keyword only applies to the *random* style. It prevent +the newly created particles from overlapping or being created too +close to others. When the particles being created are **single atoms** +the *radius* parameter passed with the keyword denotes the distance +between particle locations/centers, meaning that all new atoms will be +created at locations not closer than *radius* from the location of any +other atom in the system. When the particles being created are +**molecules** the molecule radius is taken into account so that all +new molecules will be created at locations not closer than (*radius* + +molecule radius) from the location of any existing atom in the system. .. note:: - Checking for overlaps is a very costly operation (O(N) for each new atom/molecule, - where N is the number of existing atoms) and the intended use of this keyword is, - for example, adding small amounts of new atoms/molecules to relatively sparse systems - mid simulation (between consecutive runs), i.e. where running an energy minimization - procedure isn't an option. - In any case, the use of the *maxtries* keyword in combination with *overlap* is - highly recommended. + Checking for overlaps is a very costly operation (O(N) for each new + atom/molecule, where N is the number of existing atoms) and the + intended use of this keyword is, for example, adding small amounts + of new atoms/molecules to relatively sparse systems mid simulation + (between consecutive runs), i.e. where running an energy + minimization procedure isn't an option. The use of the *maxtry* + keyword in combination with *overlap* is highly recommended. + + +Note: does maxtry apply to var/set as well ? + +The *maxtry* keyword only applies to the *random* style. It limits +the number of attempts to generate valid coordinates for a single new +particle that satisfies all requirements imposed by the *region*, +*var*, and *overlap* keywords. The default is 10 attempts per +particle before the loop over the requested *N* particles advances to +the next particle. Note that setting the *maxtry* keyword to a large +value may result in the create_atoms command running for a long time +for + +before the +command fails. This keyword is available only with the *random* style +and the default number of tries is 1000 per particle. The use of this +keyword is recommended when using the *overlap* keyword, otherwise it +is usually not necessary (but can be useful). + + + The *units* keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the *single* @@ -348,9 +369,10 @@ assigned to created molecules in a similar fashion. Aside from their ID, atom type, and xyz position, other properties of created atoms are set to default values, depending on which quantities -are defined by the chosen :doc:`atom style `. See the :doc:`atom style ` command for more details. See the -:doc:`set ` and :doc:`velocity ` commands for info on how -to change these values. +are defined by the chosen :doc:`atom style `. See the +:doc:`atom style ` command for more details. See the +:doc:`set ` and :doc:`velocity ` commands for info on +how to change these values. * charge = 0.0 * dipole moment magnitude = 0.0 From 8cdbf380cf2ff3c08a4b99c4e528769b9717658d Mon Sep 17 00:00:00 2001 From: Emily Kahl Date: Wed, 20 Apr 2022 12:06:38 +1000 Subject: [PATCH 080/343] Add support for hipFFT backend in PPPMKokkos. --- cmake/CMakeLists.txt | 6 +++++ cmake/Modules/Packages/KOKKOS.cmake | 5 ++++ src/KOKKOS/fft3d_kokkos.cpp | 40 +++++++++++++++++++++++++++-- src/KOKKOS/fft3d_kokkos.h | 4 +++ src/KOKKOS/fftdata_kokkos.h | 31 ++++++++++++++++++++-- src/KSPACE/pppm.h | 2 ++ 6 files changed, 84 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 99d51614c8..233392c9f8 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -941,6 +941,12 @@ if(PKG_KSPACE) else() message(STATUS "Kokkos FFT: cuFFT") endif() + elseif(Kokkos_ENABLE_HIP) + if(FFT STREQUAL "KISS") + message(STATUS "Kokkos FFT: KISS") + else() + message(STATUS "Kokkos FFT: hipFFT") + endif() else() message(STATUS "Kokkos FFT: ${FFT}") endif() diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 4e35e6dcc0..6fa5892e78 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -130,6 +130,11 @@ if(PKG_KSPACE) target_compile_definitions(lammps PRIVATE -DFFT_CUFFT) target_link_libraries(lammps PRIVATE cufft) endif() + elseif(Kokkos_ENABLE_HIP) + if(NOT (FFT STREQUAL "KISS")) + target_compile_definitions(lammps PRIVATE -DFFT_HIPFFT) + target_link_libraries(lammps PRIVATE hipfft) + endif() endif() endif() diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 737c2f20b5..7e03648357 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -49,10 +49,14 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int lmp->error->all(FLERR,"Cannot use the MKL library with Kokkos CUDA on GPUs"); #elif defined(FFT_FFTW3) if (ngpus > 0 && execution_space == Device) - lmp->error->all(FLERR,"Cannot use the FFTW library with Kokkos CUDA on GPUs"); + lmp->error->all(FLERR,"Cannot use the FFTW library with Kokkos CUDA/HIP on GPUs"); #elif defined(FFT_CUFFT) if (ngpus > 0 && execution_space == Host) lmp->error->all(FLERR,"Cannot use the cuFFT library with Kokkos CUDA on the host CPUs"); +#elif defined(FFT_HIPFFT) + if (ngpus > 0 && execution_space == Host) + lmp->error->all(FLERR,"Cannot use the hipFFT library with Kokkos HIP on the host CPUs"); + #elif defined(FFT_KISSFFT) // The compiler can't statically determine the stack size needed for // recursive function calls in KISS FFT and the default per-thread @@ -63,6 +67,11 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int cudaDeviceGetLimit(&stack_size,cudaLimitStackSize); if (stack_size < 2048) cudaDeviceSetLimit(cudaLimitStackSize,2048); +// #elif defined (KOKKOS_ENABLE_HIP) +// size_t stack_size; +// hipDeviceGetLimit(&stack_size,hipLimitStackSize); +// if (stack_size < 2048) +// hipDeviceSetLimit(hipLimitStackSize,2048); #endif #endif @@ -145,7 +154,7 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const int &i) const { -#if defined(FFT_FFTW3) || defined(FFT_CUFFT) +#if defined(FFT_FFTW3) || defined(FFT_CUFFT) || defined(FFT_HIPFFT) FFT_SCALAR* out_ptr = (FFT_SCALAR *)(d_out.data()+i); *(out_ptr++) *= norm; *(out_ptr++) *= norm; @@ -227,6 +236,8 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, FFTW_API(execute_dft)(plan->plan_fast_backward,(FFT_DATA*)d_data.data(),(FFT_DATA*)d_data.data()); #elif defined(FFT_CUFFT) cufftExec(plan->plan_fast,d_data.data(),d_data.data(),-flag); + #elif defined(FFT_HIPFFT) + hipfftExec(plan->plan_fast,d_data.data(),d_data.data(),-flag); #else typename FFT_AT::t_FFT_DATA_1d d_tmp = typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_data.extent(0)); @@ -271,6 +282,8 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, FFTW_API(execute_dft)(plan->plan_mid_backward,(FFT_DATA*)d_data.data(),(FFT_DATA*)d_data.data()); #elif defined(FFT_CUFFT) cufftExec(plan->plan_mid,d_data.data(),d_data.data(),-flag); + #elif defined(FFT_HIPFFT) + hipfftExec(plan->plan_mid,d_data.data(),d_data.data(),-flag); #else d_tmp = typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_data.extent(0)); if (flag == 1) @@ -313,6 +326,8 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, FFTW_API(execute_dft)(plan->plan_slow_backward,(FFT_DATA*)d_data.data(),(FFT_DATA*)d_data.data()); #elif defined(FFT_CUFFT) cufftExec(plan->plan_slow,d_data.data(),d_data.data(),-flag); + #elif defined(FFT_HIPFFT) + hipfftExec(plan->plan_slow,d_data.data(),d_data.data(),-flag); #else d_tmp = typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_data.extent(0)); if (flag == 1) @@ -699,6 +714,23 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl &nslow,1,plan->length3, CUFFT_TYPE,plan->total3/plan->length3); +#elif defined(FFT_HIPFFT) + + hipfftPlanMany(&(plan->plan_fast), 1, &nfast, + &nfast,1,plan->length1, + &nfast,1,plan->length1, + HIPFFT_TYPE,plan->total1/plan->length1); + + hipfftPlanMany(&(plan->plan_mid), 1, &nmid, + &nmid,1,plan->length2, + &nmid,1,plan->length2, + HIPFFT_TYPE,plan->total2/plan->length2); + + hipfftPlanMany(&(plan->plan_slow), 1, &nslow, + &nslow,1,plan->length3, + &nslow,1,plan->length3, + HIPFFT_TYPE,plan->total3/plan->length3); + #else /* FFT_KISS */ kissfftKK = new KissFFTKokkos(); @@ -863,6 +895,10 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ cufftExec(plan->plan_fast,d_data.data(),d_data.data(),-flag); cufftExec(plan->plan_mid,d_data.data(),d_data.data(),-flag); cufftExec(plan->plan_slow,d_data.data(),d_data.data(),-flag); +#elif defined(FFT_HIPFFT) + hipfftExec(plan->plan_fast,d_data.data(),d_data.data(),-flag); + hipfftExec(plan->plan_mid,d_data.data(),d_data.data(),-flag); + hipfftExec(plan->plan_slow,d_data.data(),d_data.data(),-flag); #else kiss_fft_functor f; typename FFT_AT::t_FFT_DATA_1d d_tmp = diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index 12f0f787d1..f4bc3fe58a 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -60,6 +60,10 @@ struct fft_plan_3d_kokkos { cufftHandle plan_fast; cufftHandle plan_mid; cufftHandle plan_slow; +#elif defined(FFT_HIPFFT) + hipfftHandle plan_fast; + hipfftHandle plan_mid; + hipfftHandle plan_slow; #else kiss_fft_state_kokkos cfg_fast_forward; kiss_fft_state_kokkos cfg_fast_backward; diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index 8a853c33af..a82e9279f9 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -49,8 +49,8 @@ typedef double FFT_SCALAR; #endif -// with KOKKOS in CUDA mode we can only have -// CUFFT or KISSFFT, thus undefine all other +// with KOKKOS in CUDA or HIP mode we can only have +// CUFFT/HIPFFT or KISSFFT, thus undefine all other // FFTs here, since they may be valid in fft3d.cpp #ifdef KOKKOS_ENABLE_CUDA @@ -66,10 +66,26 @@ typedef double FFT_SCALAR; # if !defined(FFT_CUFFT) && !defined(FFT_KISSFFT) # define FFT_KISSFFT # endif +#elif defined(KOKKOS_ENABLE_HIP) +# if defined(FFT_FFTW) +# undef FFT_FFTW +# endif +# if defined(FFT_FFTW3) +# undef FFT_FFTW3 +# endif +# if defined(FFT_MKL) +# undef FFT_MKL +# endif +# if !defined(FFT_HIPFFT) && !defined(FFT_KISSFFT) +# define FFT_KISSFFT +# endif #else # if defined(FFT_CUFFT) # error "Must enable CUDA with KOKKOS to use -DFFT_CUFFT" # endif +# if defined(FFT_HIPFFT) +# error "Must enable HIP with KOKKOS to use -DFFT_HIPFFT" +# endif // if user set FFTW, it means FFTW3 # ifdef FFT_FFTW # define FFT_FFTW3 @@ -110,6 +126,17 @@ typedef double FFT_SCALAR; #define CUFFT_TYPE CUFFT_Z2Z typedef cufftDoubleComplex FFT_DATA; #endif +#elif defined(FFT_HIPFFT) + #include "hipfft.h" + #if defined(FFT_SINGLE) + #define hipfftExec hipfftExecC2C + #define HIPFFT_TYPE HIPFFT_C2C + typedef hipfftComplex FFT_DATA; + #else + #define hipfftExec hipfftExecZ2Z + #define HIPFFT_TYPE HIPFFT_Z2Z + typedef hipfftDoubleComplex FFT_DATA; + #endif #else #if defined(FFT_SINGLE) #define kiss_fft_scalar float diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 5df8e5e2bc..f982b5ff6c 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -28,6 +28,8 @@ KSpaceStyle(pppm,PPPM); #define LMP_FFT_LIB "MKL FFT" #elif defined(FFT_CUFFT) #define LMP_FFT_LIB "cuFFT" +#elif defined(FFT_HIPFFT) +#define LMP_FFT_LIB "hipFFT" #else #define LMP_FFT_LIB "KISS FFT" #endif From 385f0c6c954ed13be9281c6ba2667144a0ddcfb5 Mon Sep 17 00:00:00 2001 From: Emily Kahl Date: Wed, 27 Apr 2022 10:13:03 +1000 Subject: [PATCH 081/343] Update Kokkos build documentation to include hipFFT options. --- doc/src/Build_extras.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index d2d12b48db..a6b03916f5 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -641,6 +641,20 @@ This list was last updated for version 3.5.0 of the Kokkos library. -D CMAKE_CXX_COMPILER=${HOME}/lammps/lib/kokkos/bin/nvcc_wrapper + For AMD or NVIDIA GPUs using HIP, set these variables: + + .. code-block:: bash + + -D Kokkos_ARCH_HOSTARCH=yes # HOSTARCH = HOST from list above + -D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above + -D Kokkos_ENABLE_HIP=yes + -D Kokkos_ENABLE_OPENMP=yes + + This will enable FFTs on the GPU, either by the internal KISSFFT library + or with the hipFFT wrapper library, which will call out to the + platform-appropriate vendor library: rocFFT on AMD GPUs or cuFFT on + NVIDIA GPUs. + To simplify compilation, four preset files are included in the ``cmake/presets`` folder, ``kokkos-serial.cmake``, ``kokkos-openmp.cmake``, ``kokkos-cuda.cmake``, and @@ -707,6 +721,15 @@ This list was last updated for version 3.5.0 of the Kokkos library. KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) CC = mpicxx -cxx=$(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper + For AMD or NVIDIA GPUs using HIP: + + .. code-block:: make + + KOKKOS_DEVICES = HIP + KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is hosting the GPU + # GPUARCH = GPU from list above + FFT_INC = -DFFT_HIPFFT # enable use of hipFFT (optional) + FFT_LIB = -lhipfft # link to hipFFT library Advanced KOKKOS compilation settings ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From d857600d9cecbc937fa39e43a3a7a0decbebde2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 04:46:18 -0400 Subject: [PATCH 082/343] start documenting functions in the MathSpecial namespace --- doc/doxygen/Doxyfile.in | 4 +++- doc/src/Developer_utils.rst | 17 ++++++++++++++ src/math_special.cpp | 4 ++++ src/math_special.h | 46 ++++++++++++++++++++++++++++++------- 4 files changed, 62 insertions(+), 9 deletions(-) diff --git a/doc/doxygen/Doxyfile.in b/doc/doxygen/Doxyfile.in index d454898f4e..e905d5a64d 100644 --- a/doc/doxygen/Doxyfile.in +++ b/doc/doxygen/Doxyfile.in @@ -2,7 +2,7 @@ DOXYFILE_ENCODING = UTF-8 PROJECT_NAME = "LAMMPS Programmer's Guide" -PROJECT_NUMBER = "24 August 2020" +PROJECT_NUMBER = "4 May 2022" PROJECT_BRIEF = "Documentation of the LAMMPS library interface and Python wrapper" PROJECT_LOGO = lammps-logo.png CREATE_SUBDIRS = NO @@ -437,6 +437,8 @@ INPUT = @LAMMPS_SOURCE_DIR@/utils.cpp \ @LAMMPS_SOURCE_DIR@/math_eigen.h \ @LAMMPS_SOURCE_DIR@/platform.h \ @LAMMPS_SOURCE_DIR@/platform.cpp \ + @LAMMPS_SOURCE_DIR@/math_special.h \ + @LAMMPS_SOURCE_DIR@/math_special.cpp \ # The EXCLUDE_SYMLINKS tag can be used to select whether or not files or # directories that are symbolic links (a Unix file system feature) are excluded diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index d7b1f077dd..0883d6b3c8 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -246,6 +246,23 @@ Customized standard functions --------------------------- +Special Math functions +---------------------- + +The ``MathSpecial`` namespace implements a selection of custom and optimized +mathematical functions for a variety of applications. + +.. doxygenfunction:: factorial + :project: progguide + +.. doxygenfunction:: exp2_x86 + :project: progguide + +.. doxygenfunction:: fm_exp + :project: progguide + +--------------------------- + Tokenizer classes ----------------- diff --git a/src/math_special.cpp b/src/math_special.cpp index da99c5850a..fd47aec9e9 100644 --- a/src/math_special.cpp +++ b/src/math_special.cpp @@ -706,6 +706,7 @@ static const double fm_exp2_p[] = { double MathSpecial::exp2_x86(double x) { +#if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__) double ipart, fpart, px, qx; udi_t epart; @@ -726,6 +727,9 @@ double MathSpecial::exp2_x86(double x) x = 1.0 + 2.0*(px/(qx-px)); return epart.f*x; +#else + return pow(2.0, x); +#endif } double MathSpecial::fm_exp(double x) diff --git a/src/math_special.h b/src/math_special.h index fa39d46321..db780a240c 100644 --- a/src/math_special.h +++ b/src/math_special.h @@ -20,20 +20,50 @@ namespace LAMMPS_NS { namespace MathSpecial { - // tabulated factorial function + /*! Fast tabulated factorial function + * + * This function looks up precomputed factorial values for arguments of n = 0 + * to a maximum of 167, which is the maximal value representable by a double + * precision floating point number. For other values of n a NaN value is returned. + * + * \param n argument (valid: 0 <= n <= 167) + * \return value of n! as double precision number or NaN */ - extern double factorial(const int); + extern double factorial(const int n); + + /*! Fast implementation of 2^x without argument checks for little endian CPUs + * + * This function implements an optimized version of pow(2.0, x) that does not + * check for valid arguments and thus may only be used where arguments are well + * behaved. The implementation makes assumptions about the layout of double + * precision floating point numbers in memory and thus will only work on little + * endian CPUs. If little endian cannot be safely detected, the result of + * calling pow(2.0, x) will be returned. This function also is the basis for + * the fast exponential fm_exp(x). + * + * \param x argument + * \return value of 2^x as double precision number */ + + extern double exp2_x86(double x); + + /*! Fast implementation of exp(x) for little endian CPUs + * + * This function implements an optimized version of exp(x) for little endian CPUs. + * It calls the exp2_x86(x) function with a suitable prefactor to x to return exp(x). + * The implementation makes assumptions about the layout of double + * precision floating point numbers in memory and thus will only work on little + * endian CPUs. If little endian cannot be safely detected, the result of + * calling the exp(x) implementation in the libm math library will be returned. + * + * \param x argument + * \return value of e^x as double precision number */ + + extern double fm_exp(double x); // support function for scaled error function complement extern double erfcx_y100(const double y100); - // fast 2**x function without argument checks for little endian CPUs - extern double exp2_x86(double x); - - // fast e**x function for little endian CPUs, falls back to libc on other platforms - extern double fm_exp(double x); - // scaled error function complement exp(x*x)*erfc(x) for coul/long styles static inline double my_erfcx(const double x) From c43bc000d978561d4844079e3197cdc97e41e714 Mon Sep 17 00:00:00 2001 From: Emily Kahl Date: Wed, 27 Apr 2022 19:46:18 +1000 Subject: [PATCH 083/343] Removed unnecessary commented out code section. --- src/KOKKOS/fft3d_kokkos.cpp | 5 ----- 1 file changed, 5 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 7e03648357..82b1a19265 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -67,11 +67,6 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int cudaDeviceGetLimit(&stack_size,cudaLimitStackSize); if (stack_size < 2048) cudaDeviceSetLimit(cudaLimitStackSize,2048); -// #elif defined (KOKKOS_ENABLE_HIP) -// size_t stack_size; -// hipDeviceGetLimit(&stack_size,hipLimitStackSize); -// if (stack_size < 2048) -// hipDeviceSetLimit(hipLimitStackSize,2048); #endif #endif From 643977740626be8757fb11f7ca1de6bcc53425f5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 11:55:54 -0400 Subject: [PATCH 084/343] complete documentation of the MathSpecial namespace --- doc/src/Developer_utils.rst | 21 ++++++++ doc/utils/sphinx-config/false_positives.txt | 2 + src/math_special.h | 59 +++++++++++++++++---- 3 files changed, 72 insertions(+), 10 deletions(-) diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index 0883d6b3c8..0932276a58 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -261,6 +261,27 @@ mathematical functions for a variety of applications. .. doxygenfunction:: fm_exp :project: progguide +.. doxygenfunction:: my_erfcx + :project: progguide + +.. doxygenfunction:: expmsq + :project: progguide + +.. doxygenfunction:: square + :project: progguide + +.. doxygenfunction:: cube + :project: progguide + +.. doxygenfunction:: powsign + :project: progguide + +.. doxygenfunction:: powint + :project: progguide + +.. doxygenfunction:: powsinxx + :project: progguide + --------------------------- Tokenizer classes diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 62983f4f39..c66bb326db 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -890,6 +890,7 @@ Embt emi emol eN +endian energetics energyCorr eng @@ -1067,6 +1068,7 @@ fld floralwhite Florez flv +fm fmackay fmag fmass diff --git a/src/math_special.h b/src/math_special.h index db780a240c..51462922ac 100644 --- a/src/math_special.h +++ b/src/math_special.h @@ -22,7 +22,7 @@ namespace MathSpecial { /*! Fast tabulated factorial function * - * This function looks up precomputed factorial values for arguments of n = 0 + * This function looks up pre-computed factorial values for arguments of n = 0 * to a maximum of 167, which is the maximal value representable by a double * precision floating point number. For other values of n a NaN value is returned. * @@ -53,7 +53,7 @@ namespace MathSpecial { * The implementation makes assumptions about the layout of double * precision floating point numbers in memory and thus will only work on little * endian CPUs. If little endian cannot be safely detected, the result of - * calling the exp(x) implementation in the libm math library will be returned. + * calling the exp(x) implementation in the standard math library will be returned. * * \param x argument * \return value of e^x as double precision number */ @@ -64,7 +64,17 @@ namespace MathSpecial { extern double erfcx_y100(const double y100); - // scaled error function complement exp(x*x)*erfc(x) for coul/long styles + /*! Fast scaled error function complement exp(x*x)*erfc(x) for coul/long styles + * + * This is a portable fast implementation of exp(x*x)*erfc(x) that can be used + * in coul/long pair styles as a replacement for the polynomial expansion that + * is/was widely used. Unlike the polynomial expansion, that is only accurate + * at the level of single precision floating point it provides full double precision + * accuracy, but at comparable speed (unlike the erfc() implementation shipped + * with GNU standard math library). + * + * \param x argument + * \return value of e^(x*x)*erfc(x) */ static inline double my_erfcx(const double x) { @@ -74,7 +84,15 @@ namespace MathSpecial { return 2.0 * exp(x * x) - erfcx_y100(400.0 / (4.0 - x)); } - // exp(-x*x) for coul/long styles + /*! Fast implementation of exp(-x*x) for little endian CPUs for coul/long styles + * + * This function implements an optimized version of exp(-x*x) based on exp2_x86() + * for use with little endian CPUs. If little endian cannot be safely detected, + * the result of calling the exp(-x*x) implementation in the standard math + * library will be returned. + * + * \param x argument + * \return value of e^(-x*x) as double precision number */ static inline double expmsq(double x) { @@ -87,18 +105,34 @@ namespace MathSpecial { #endif } - // x**2, use instead of pow(x,2.0) + /*! Fast inline version of pow(x, 2.0) + * + * \param x argument + * \return x*x */ static inline double square(const double &x) { return x * x; } - // x**3, use instead of pow(x,3.0) + /*! Fast inline version of pow(x, 3.0) + * + * \param x argument + * \return x*x */ + static inline double cube(const double &x) { return x * x * x; } - // return -1.0 for odd n, 1.0 for even n, like pow(-1.0,n) + /* Fast inline version of pow(-1.0, n) + * + * \param n argument (integer) + * \return -1 if n is odd, 1.0 if n is even */ + static inline double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; } - // optimized version of pow(x,n) with n being integer - // up to 10x faster than pow(x,y) + /* Fast inline version of pow(x,n) for integer n + * + * This is a version of pow(x,n) optimized for n being integer. + * Speedups of up to 10x faster than pow(x,y) have been measured. + * + * \param n argument (integer) + * \return value of x^n */ static inline double powint(const double &x, const int n) { @@ -114,7 +148,12 @@ namespace MathSpecial { return (n > 0) ? yy : 1.0 / yy; } - // optimized version of (sin(x)/x)**n with n being a _positive_ integer + /* Fast inline version of (sin(x)/x)^n as used by PPPM kspace styles + * + * This is an optimized function to compute (sin(x)/x)^n as frequently used by PPPM. + * + * \param n argument (integer). Expected to be positive. + * \return value of (sin(x)/x)^n */ static inline double powsinxx(const double &x, int n) { From a3c6baad4ca4ec173dedafbaf87f15d0abcf6b61 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 27 Apr 2022 10:58:22 -0600 Subject: [PATCH 085/343] Removed CPU specific options --- src/KOKKOS/pair_snap_kokkos_impl.h | 31 ++++++++++++++++-------------- 1 file changed, 17 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 7c621176cd..4d2edf037c 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -89,15 +89,17 @@ PairSNAPKokkos::~PairSNAPKokkos() template void PairSNAPKokkos::init_style() { - if (host_flag) { - if (lmp->kokkos->nthreads > 1) - if (comm->me == 0) - utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " - "CPU thread, even if more threads are requested\n"); - PairSNAP::init_style(); - return; - } + // Disabled for DEBUGGING on CPU + // if (host_flag) { + // if (lmp->kokkos->nthreads > 1) + // if (comm->me == 0) + // utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " + // "CPU thread, even if more threads are requested\n"); + + // PairSNAP::init_style(); + // return; + // } if (force->newton_pair == 0) error->all(FLERR,"Pair style SNAP requires newton pair on"); @@ -139,12 +141,13 @@ struct FindMaxNumNeighs { template void PairSNAPKokkos::compute(int eflag_in, int vflag_in) { - if (host_flag) { - atomKK->sync(Host,X_MASK|TYPE_MASK); - PairSNAP::compute(eflag_in,vflag_in); - atomKK->modified(Host,F_MASK); - return; - } + // Disabled for DEBUGGING on CPU + // if (host_flag) { + // atomKK->sync(Host,X_MASK|TYPE_MASK); + // PairSNAP::compute(eflag_in,vflag_in); + // atomKK->modified(Host,F_MASK); + // return; + // } eflag = eflag_in; vflag = vflag_in; From 3b1165ccdc507ac432c6b167b1dcc54361bf4e52 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:02:32 -0400 Subject: [PATCH 086/343] update files to be more compatible with LAMMPS' conventions and for code changes --- src/pair_smatb.cpp | 178 +++++++++++++++++++------------------- src/pair_smatb.h | 60 ++++--------- src/pair_smatb_single.cpp | 142 ++++++++++++++---------------- src/pair_smatb_single.h | 25 +----- 4 files changed, 176 insertions(+), 229 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index cda65837c8..dc1d42d3f7 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -12,9 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- -This pair style is written by Daniele Rapetti (iximiel@gmail.com) + Contributing author: Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ + #include "pair_smatb.h" + #include "atom.h" #include "comm.h" #include "error.h" @@ -22,15 +24,15 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #include "memory.h" #include "neigh_list.h" #include "neighbor.h" -#include -#include -#include -#include + +#include using namespace LAMMPS_NS; -PairSMATB::PairSMATB(LAMMPS *lmp) : - Pair(lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), +/* ---------------------------------------------------------------------- */ + +PairSMATB::PairSMATB(LAMMPS *_lmp) : + Pair(_lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), QSI(nullptr), cutOffStart(nullptr), cutOffEnd(nullptr), cutOffEnd2(nullptr), a3(nullptr), a4(nullptr), a5(nullptr), x3(nullptr), x4(nullptr), x5(nullptr) { @@ -48,6 +50,8 @@ PairSMATB::PairSMATB(LAMMPS *lmp) : comm_reverse = 1; } +/* ---------------------------------------------------------------------- */ + PairSMATB::~PairSMATB() { if (copymode) { return; } @@ -73,16 +77,16 @@ PairSMATB::~PairSMATB() } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::compute(int eflag, int vflag) -{ //workhorse routine that computes pairwise interactions - //eflag means compute energy - //vflag means compute virial +{ int i, j, ii, jj, jnum, itype, jtype; double xtmp, ytmp, ztmp, del[3], fpair; double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy calculations + if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; @@ -91,7 +95,6 @@ void PairSMATB::compute(int eflag, int vflag) } // grow on_eb array if necessary - // need to be atom->nmax in length if (atom->nmax > nmax) { nmax = atom->nmax; @@ -119,7 +122,7 @@ void PairSMATB::compute(int eflag, int vflag) int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + // FIRST LOOP: CALCULATES the squared bonding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; xtmp = x[i][0]; @@ -153,19 +156,18 @@ void PairSMATB::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - //if (newton_pair || j < nlocal) { on_eb[j] += qsiexpq; - //} } } } - //communicate the squared bounding energy between the various bins + // communicate the squared bonding energy between the various bins - comm->reverse_comm_pair(this); + comm->reverse_comm(this); - //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed - // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + // Support Loop: take the square root of the bonding energy and + // accumulate it in the energy accumulator if needed the store the + // reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; @@ -176,17 +178,18 @@ void PairSMATB::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bounding energy is accumulated: + //if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } } } } - //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated - comm->forward_comm_pair(this); + // this communication stores the denominators in the ghosts atoms, + // this is needed because of how forces are calculated + comm->forward_comm(this); - //SECOND LOOP: given on_eb[i] calculates forces and energies + // SECOND LOOP: given on_eb[i] calculates forces and energies for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; xtmp = x[i][0]; @@ -230,7 +233,7 @@ void PairSMATB::compute(int eflag, int vflag) 3.0 * x3[itype][jtype] * polyval2)) * qsiexpq; } - //if needed the repulsive energy is accumulated: + // if needed the repulsive energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] += aexpp; @@ -244,7 +247,7 @@ void PairSMATB::compute(int eflag, int vflag) } } } - //calculates the module of the pair energy between i and j + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; f[i][0] += del[0] * fpair; @@ -271,7 +274,7 @@ void PairSMATB::compute(int eflag, int vflag) ------------------------------------------------------------------------- */ void PairSMATB::settings(int narg, char **) -{ //reads the input script line with arguments you define +{ if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } @@ -281,31 +284,27 @@ void PairSMATB::settings(int narg, char **) void PairSMATB::allocate() { - int n = atom->ntypes; - int natoms = atom->natoms; + const int np1 = atom->ntypes + 1; - memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag"); - for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { setflag[i][j] = 0; } - } + memory->create(setflag, np1, np1, "pair_smatb:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; - memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq"); - - //memory->create is needed to make a false nxn array on a n^2x1 line of data - memory->create(r0, n + 1, n + 1, "pair_smatb:r0"); - memory->create(p, n + 1, n + 1, "pair_smatb:p"); - memory->create(A, n + 1, n + 1, "pair_smatb:A"); - memory->create(q, n + 1, n + 1, "pair_smatb:q"); - memory->create(QSI, n + 1, n + 1, "pair_smatb:QSI"); - memory->create(cutOffStart, n + 1, n + 1, "pair_smatb:cutOffStart"); - memory->create(cutOffEnd, n + 1, n + 1, "pair_smatb:cutOffEnd"); - memory->create(cutOffEnd2, n + 1, n + 1, "pair_smatb:cutOffEnd2"); - memory->create(a3, n + 1, n + 1, "pair_smatb:a1"); - memory->create(a4, n + 1, n + 1, "pair_smatb:a2"); - memory->create(a5, n + 1, n + 1, "pair_smatb:a5"); - memory->create(x3, n + 1, n + 1, "pair_smatb:x1"); - memory->create(x4, n + 1, n + 1, "pair_smatb:x2"); - memory->create(x5, n + 1, n + 1, "pair_smatb:x3"); + memory->create(cutsq, np1, np1, "pair_smatb:cutsq"); + memory->create(r0, np1, np1, "pair_smatb:r0"); + memory->create(p, np1, np1, "pair_smatb:p"); + memory->create(A, np1, np1, "pair_smatb:A"); + memory->create(q, np1, np1, "pair_smatb:q"); + memory->create(QSI, np1, np1, "pair_smatb:QSI"); + memory->create(cutOffStart, np1, np1, "pair_smatb:cutOffStart"); + memory->create(cutOffEnd, np1, np1, "pair_smatb:cutOffEnd"); + memory->create(cutOffEnd2, np1, np1, "pair_smatb:cutOffEnd2"); + memory->create(a3, np1, np1, "pair_smatb:a1"); + memory->create(a4, np1, np1, "pair_smatb:a2"); + memory->create(a5, np1, np1, "pair_smatb:a5"); + memory->create(x3, np1, np1, "pair_smatb:x1"); + memory->create(x4, np1, np1, "pair_smatb:x2"); + memory->create(x5, np1, np1, "pair_smatb:x3"); allocated = 1; } @@ -315,26 +314,23 @@ void PairSMATB::allocate() ------------------------------------------------------------------------- */ void PairSMATB::coeff(int narg, char **arg) -{ //set coefficients for one i,j type pair +{ if (!allocated) { allocate(); } - if (narg != 9) { - error->all( - FLERR, - "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); - } + if (narg != 9) utils::missing_cmd_args(FLERR, "pair_style smatb", error); + int ilo, ihi, jlo, jhi; utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - //reading parameters from input - double myr0 = utils::numeric(FLERR, arg[2], false, lmp), - myp = utils::numeric(FLERR, arg[3], false, lmp), - myq = utils::numeric(FLERR, arg[4], false, lmp), - myA = utils::numeric(FLERR, arg[5], false, lmp), - myQSI = utils::numeric(FLERR, arg[6], false, lmp), - mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), - mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); - int count = 0; + double myr0 = utils::numeric(FLERR, arg[2], false, lmp); + double myp = utils::numeric(FLERR, arg[3], false, lmp); + double myq = utils::numeric(FLERR, arg[4], false, lmp); + double myA = utils::numeric(FLERR, arg[5], false, lmp); + double myQSI = utils::numeric(FLERR, arg[6], false, lmp); + double mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp); + double mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); + + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo, i); j <= jhi; j++) { r0[i][j] = myr0; @@ -354,21 +350,12 @@ void PairSMATB::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } -/* ---------------------------------------------------------------------- - init specific to this pair style - ------------------------------------------------------------------------- */ -/* - void PairSMATB::init_style() {//initialization specific to this pair style - neighbor->request(this,instance_me); - } -*/ - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairSMATB::init_one(int i, int j) -{ //perform initialization for one i,j type pair +{ if (setflag[i][j] == 0) { ///@todo implement smatb mixing rules cutOffStart[i][j] = MIN(cutOffStart[i][i], cutOffStart[j][j]); @@ -376,12 +363,12 @@ double PairSMATB::init_one(int i, int j) error->all(FLERR, "All pair coeffs are not set"); } - //calculating the polynomial linking to zero + double es = cutOffEnd[i][j] - cutOffStart[i][j]; double es2 = es * es; double es3 = es2 * es; - //variables for poly for p and A + // variables for poly for p and A double expp = A[i][j] * exp(p[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); double ap = -1. / es3; double bp = p[i][j] / (r0[i][j] * es2); @@ -391,7 +378,7 @@ double PairSMATB::init_one(int i, int j) a4[i][j] = expp * (15. * ap + 7. * bp + cp) / es; a3[i][j] = expp * (20. * ap + 8. * bp + cp) / 2.; - //variables for poly for q and qsi + // variables for poly for q and qsi double expq = QSI[i][j] * exp(q[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); double aq = -1 / es3; double bq = q[i][j] / (es2 * r0[i][j]); @@ -421,7 +408,7 @@ double PairSMATB::init_one(int i, int j) x4[j][i] = x4[i][j]; x5[j][i] = x5[i][j]; } - //returns cutOffEnd to calculate cutforce and cutsq + return cutOffEnd[i][j]; } @@ -474,7 +461,8 @@ void PairSMATB::unpack_reverse_comm(int n, int *list, double *buf) } } -//write binary data of this simulation: +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_restart_settings(FILE *fp) { fwrite(&offset_flag, sizeof(int), 1, fp); @@ -482,6 +470,8 @@ void PairSMATB::write_restart_settings(FILE *fp) fwrite(&tail_flag, sizeof(int), 1, fp); } +/* ---------------------------------------------------------------------- */ + void PairSMATB::read_restart_settings(FILE *fp) { int me = comm->me; @@ -496,12 +486,14 @@ void PairSMATB::read_restart_settings(FILE *fp) MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_restart(FILE *fp) { write_restart_settings(fp); - //"I J r0 p q A QSI CO_start CO_end" + int i, j; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { @@ -514,12 +506,15 @@ void PairSMATB::write_restart(FILE *fp) fwrite(&cutOffEnd[i][j], sizeof(double), 1, fp); } } - //maybe we need to save also the values of the various polynomials + } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::read_restart(FILE *fp) { read_restart_settings(fp); + allocate(); size_t result; @@ -531,13 +526,13 @@ void PairSMATB::read_restart(FILE *fp) MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0[i][j], sizeof(double), 1, fp); - result = fread(&p[i][j], sizeof(double), 1, fp); - result = fread(&q[i][j], sizeof(double), 1, fp); - result = fread(&A[i][j], sizeof(double), 1, fp); - result = fread(&QSI[i][j], sizeof(double), 1, fp); - result = fread(&cutOffStart[i][j], sizeof(double), 1, fp); - result = fread(&cutOffEnd[i][j], sizeof(double), 1, fp); + utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &p[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &q[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &A[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &QSI[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffStart[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffEnd[i][j], sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world); MPI_Bcast(&p[i][j], 1, MPI_DOUBLE, 0, world); @@ -550,15 +545,18 @@ void PairSMATB::read_restart(FILE *fp) } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_data(FILE *fp) { - //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], cutOffStart[i][i], cutOffEnd[i][i]); } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) { diff --git a/src/pair_smatb.h b/src/pair_smatb.h index 967a46327f..abef8f35d0 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -9,8 +9,6 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - - This style is written by Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -19,7 +17,7 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #ifdef PAIR_CLASS // clang-format off -PairStyle(smatb,PairSMATB) +PairStyle(smatb,PairSMATB); // clang-format on #else @@ -54,52 +52,28 @@ class PairSMATB : public Pair { // allocated size of per-atom arrays int nmax; //allocated to store up calculation values - double *on_eb{nullptr}; + double *on_eb; // interaction radius, user-given - double **r0{nullptr}; + double **r0; // parameters user-given - double **p{nullptr}; - double **A{nullptr}; - double **q{nullptr}; - double **QSI{nullptr}; + double **p; + double **A; + double **q; + double **QSI; //extremes of the cut off, user given - double **cutOffStart{nullptr}; - double **cutOffEnd{nullptr}; + double **cutOffStart; + double **cutOffEnd; //squared cut off end, calculated - double **cutOffEnd2{nullptr}; + double **cutOffEnd2; //polynomial for cutoff linking to zero: Ae^p substitution - double **a3{nullptr}; - double **a4{nullptr}; - double **a5{nullptr}; + double **a3; + double **a4; + double **a5; //polynomial for cutoff linking to zero: QSIe^q substitution - double **x3{nullptr}; - double **x4{nullptr}; - double **x5{nullptr}; - /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): - - E_i = - \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. - - NB::this form does not have the polynomial link to 0 for the cut off - */ + double **x3; + double **x4; + double **x5; }; - } // namespace LAMMPS_NS - #endif #endif - - /* ERROR/WARNING messages: - - E: Illegal ... command - - Self-explanatory. Check the input script syntax and compare to the - documentation for the command. You can use -echo screen as a - command-line option when running LAMMPS to see the offending line. - - E: Incorrect args for pair coefficients - - Self-explanatory. Check the input script or data file. - -*/ diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index f7910b076a..2d22829ba4 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -12,9 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- -This pair style is written by Daniele Rapetti (iximiel@gmail.com) + Contributing author: Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ + #include "pair_smatb_single.h" + #include "atom.h" #include "comm.h" #include "error.h" @@ -22,15 +24,15 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #include "memory.h" #include "neigh_list.h" #include "neighbor.h" -#include -#include -#include -#include + +#include using namespace LAMMPS_NS; -PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : - Pair(lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), +/* ---------------------------------------------------------------------- */ + +PairSMATBSingle::PairSMATBSingle(LAMMPS *_lmp) : + Pair(_lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), cutOffEnd(0), cutOffEnd2(0), a3(0), a4(0), a5(0), x3(0), x4(0), x5(0) { single_enable = 0; // 1 if single() routine exists @@ -47,6 +49,8 @@ PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : comm_reverse = 1; } +/* ---------------------------------------------------------------------- */ + PairSMATBSingle::~PairSMATBSingle() { if (copymode) { return; } @@ -57,16 +61,16 @@ PairSMATBSingle::~PairSMATBSingle() } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::compute(int eflag, int vflag) -{ //workhorse routine that computes pairwise interactions - //eflag means compute energy - //vflag means compute virial - int i, j, ii, jj, jnum; //,itype,jtype; +{ + int i, j, ii, jj, jnum; double xtmp, ytmp, ztmp, del[3], fpair; double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy calculations + if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; @@ -75,7 +79,6 @@ void PairSMATBSingle::compute(int eflag, int vflag) } // grow on_eb array if necessary - // need to be atom->nmax in length if (atom->nmax > nmax) { nmax = atom->nmax; @@ -103,20 +106,18 @@ void PairSMATBSingle::compute(int eflag, int vflag) int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + // FIRST LOOP: CALCULATES the squared bonding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; - //itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; for (jj = 0; jj < jnum; ++jj) { j = jlist[jj]; j &= NEIGHMASK; - //jtype = type[j]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; @@ -135,19 +136,18 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - //if (newton_pair || j < nlocal) { on_eb[j] += qsiexpq; - //} } } } - //communicate the squared bounding energy between the various bins + // communicate the squared bonding energy between the various bins - comm->reverse_comm_pair(this); + comm->reverse_comm(this); - //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed - // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + // Support Loop: take the square root of the bonding energy and + // accumulate it in the energy accumulator if needed the store the + // reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; @@ -158,29 +158,28 @@ void PairSMATBSingle::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bounding energy is accumulated: + //if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } } } } - //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated - comm->forward_comm_pair(this); + // this communication stores the denominators in the ghosts atoms, + // this is needed because of how forces are calculated + comm->forward_comm(this); - //SECOND LOOP: given on_eb[i] calculates forces and energies + // SECOND LOOP: given on_eb[i] calculates forces and energies for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; - //itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - //jtype = type[j]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; @@ -206,7 +205,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; Fb = ((5.0 * x5 * polyval4 + 4.0 * x4 * polyval3 + 3.0 * x3 * polyval2)) * qsiexpq; } - //if needed the repulsive energy is accumulated: + // if needed the repulsive energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] += aexpp; @@ -220,7 +219,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) } } } - //calculates the module of the pair energy between i and j + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; f[i][0] += del[0] * fpair; @@ -247,7 +246,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) ------------------------------------------------------------------------- */ void PairSMATBSingle::settings(int narg, char **) -{ //reads the input script line with arguments you define +{ if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } @@ -275,35 +274,25 @@ void PairSMATBSingle::allocate() ------------------------------------------------------------------------- */ void PairSMATBSingle::coeff(int narg, char **arg) -{ //set coefficients for one i,j type pair +{ if (!allocated) { allocate(); } - if (narg != 9) { - error->all( - FLERR, - "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); - } + if (narg != 9) utils::missing_cmd_args(FLERR, "pair_style smatb/single", error); + int ilo, ihi, jlo, jhi; utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - //reading parameters from input - double myr0 = utils::numeric(FLERR, arg[2], false, lmp), - myp = utils::numeric(FLERR, arg[3], false, lmp), - myq = utils::numeric(FLERR, arg[4], false, lmp), - myA = utils::numeric(FLERR, arg[5], false, lmp), - myQSI = utils::numeric(FLERR, arg[6], false, lmp), - mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), - mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); - int count = 0; + r0 = utils::numeric(FLERR, arg[2], false, lmp); + p = utils::numeric(FLERR, arg[3], false, lmp); + q = utils::numeric(FLERR, arg[4], false, lmp); + A = utils::numeric(FLERR, arg[5], false, lmp); + QSI = utils::numeric(FLERR, arg[6], false, lmp); + cutOffStart = utils::numeric(FLERR, arg[7], false, lmp); + cutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); + + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo, i); j <= jhi; j++) { - r0 = myr0; - p = myp; - A = myA; - q = myq; - QSI = myQSI; - cutOffStart = mycutOffStart; - cutOffEnd = mycutOffEnd; setflag[i][j] = 1; count++; @@ -313,21 +302,12 @@ void PairSMATBSingle::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } -/* ---------------------------------------------------------------------- - init specific to this pair style - ------------------------------------------------------------------------- */ -/* - void PairSMATBSingle::init_style() {//initialization specific to this pair style - neighbor->request(this,instance_me); - } -*/ - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairSMATBSingle::init_one(int i, int j) -{ //perform initialization for one i,j type pair +{ if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); //calculating the polynomial linking to zero double es = cutOffEnd - cutOffStart; @@ -374,7 +354,7 @@ double PairSMATBSingle::init_one(int i, int j) x4 = x4; x5 = x5; } - //returns cutOffEnd to calculate cutforce and cutsq + return cutOffEnd; } @@ -427,6 +407,8 @@ void PairSMATBSingle::unpack_reverse_comm(int n, int *list, double *buf) } } +/* ---------------------------------------------------------------------- */ + //write binary data of this simulation: void PairSMATBSingle::write_restart_settings(FILE *fp) { @@ -435,6 +417,8 @@ void PairSMATBSingle::write_restart_settings(FILE *fp) fwrite(&tail_flag, sizeof(int), 1, fp); } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::read_restart_settings(FILE *fp) { int me = comm->me; @@ -449,12 +433,14 @@ void PairSMATBSingle::read_restart_settings(FILE *fp) MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::write_restart(FILE *fp) { write_restart_settings(fp); - //"I J r0 p q A QSI CO_start CO_end" + int i, j; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { @@ -467,12 +453,15 @@ void PairSMATBSingle::write_restart(FILE *fp) fwrite(&cutOffEnd, sizeof(double), 1, fp); } } - //maybe we need to save also the values of the various polynomials + } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::read_restart(FILE *fp) { read_restart_settings(fp); + allocate(); size_t result; @@ -484,13 +473,13 @@ void PairSMATBSingle::read_restart(FILE *fp) MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0, sizeof(double), 1, fp); - result = fread(&p, sizeof(double), 1, fp); - result = fread(&q, sizeof(double), 1, fp); - result = fread(&A, sizeof(double), 1, fp); - result = fread(&QSI, sizeof(double), 1, fp); - result = fread(&cutOffStart, sizeof(double), 1, fp); - result = fread(&cutOffEnd, sizeof(double), 1, fp); + utils::sfread(FLERR, &r0, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &p, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &q, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &A, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &QSI, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffStart, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffEnd, sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&r0, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&p, 1, MPI_DOUBLE, 0, world); @@ -503,14 +492,17 @@ void PairSMATBSingle::read_restart(FILE *fp) } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::write_data(FILE *fp) { - //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) { diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index e8b29d5303..e47bf11d46 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -9,8 +9,6 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - - This pair style is written by Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -19,12 +17,12 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #ifdef PAIR_CLASS // clang-format off -PairStyle(smatb/single,PairSMATBSingle) +PairStyle(smatb/single,PairSMATBSingle); // clang-format on #else -#ifndef LMP_PAIR_SMATBSINGLE_H -#define LMP_PAIR_SMATBSINGLE_H +#ifndef LMP_PAIR_SMATB_SINGLE_H +#define LMP_PAIR_SMATB_SINGLE_H #include "pair.h" @@ -76,21 +74,6 @@ class PairSMATBSingle : public Pair { double x4; double x5; }; - } // namespace LAMMPS_NS - #endif #endif - - /* ERROR/WARNING messages: - - E: Illegal ... command - - Self-explanatory. Check the input script syntax and compare to the - documentation for the command. You can use -echo screen as a - command-line option when running LAMMPS to see the offending line. - - E: Incorrect args for pair coefficients - - Self-explanatory. Check the input script or data file. -*/ From 3cfae26b843442194844008bb14576c25043a4d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:03:12 -0400 Subject: [PATCH 087/343] update docs and make part of SMTBQ package --- doc/src/Packages_details.rst | 12 +++++++----- doc/src/Packages_list.rst | 4 ++-- doc/src/pair_smatb.rst | 16 +++++++++------- doc/utils/sphinx-config/false_positives.txt | 9 +++++++++ 4 files changed, 27 insertions(+), 14 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 6d2b2f5a68..d2fb35623c 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2578,18 +2578,20 @@ SMTBQ package **Contents:** -A pair style which implements a Second Moment Tight Binding model with -QEq charge equilibration (SMTBQ) potential for the description of -ionocovalent bonds in oxides. +Pair styles which implement Second Moment Tight Binding models. +One with QEq charge equilibration (SMTBQ) for the description of +ionocovalent bonds in oxides, and two more as plain SMATB models. -**Authors:** Nicolas Salles, Emile Maras, Olivier Politano, and Robert -Tetot (LAAS-CNRS, France). +**Authors:** SMTBQ: Nicolas Salles, Emile Maras, Olivier Politano, and Robert +Tetot (LAAS-CNRS, France); +SMATB: Daniele Rapetti (Politecnico di Torino) **Supporting info:** * src/SMTBQ: filenames -> commands * src/SMTBQ/README * :doc:`pair_style smtbq ` +* :doc:`pair_style smatb `, :doc:`pair_style smatb/single ` * examples/PACKAGES/smtbq ---------- diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index 14d76e0ba3..26461b69a0 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -429,8 +429,8 @@ whether an extra library is needed to build and use the package: - n/a - no * - :ref:`SMTBQ ` - - second moment tight binding potential - - :doc:`pair_style smtbq ` + - second moment tight binding potentials + - :doc:`pair_style smtbq ` :doc:`pair_style smatb ` - PACKAGES/smtbq - no * - :ref:`SPH ` diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index ca9a1fde77..a9648a38bb 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -60,10 +60,11 @@ And the two functions :math:`\alpha\left(r\right)` and :math:`\Xi\left(r\right)` \right. -The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, -:math:`x_4`, :math:`x_5` are computed by LAMMPS: the two exponentials and their -first and second order derivatives are smoothly linked to zero, -from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_{c}`. +The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, +:math:`x_3`, :math:`x_4`, :math:`x_5` are computed by LAMMPS: the two +exponential terms and their first and second derivatives are smoothly +reduced to zero, from the inner cutoff :math:`R_{sc}` to the outer +cutoff :math:`R_{c}`. Coefficients """""""""""" @@ -78,11 +79,11 @@ file or restart files read by the :doc:`read_data ` or * :math:`q` (dimensionless) * :math:`A` (energy units) * :math:`\xi` (energy units) -* :math:`R_{cs}` (distance units) +* :math:`R_{cs}` (distance units) * :math:`R_{c}` (distance units) -Note that: :math:`R_{0}` is the nearest neighbour distance, usually coincides +Note that: :math:`R_{0}` is the nearest neighbor distance, usually coincides with the diameter of the atoms See the :doc:`run_style ` command for details. @@ -99,7 +100,8 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed. Restrictions """""""""""" -none +This pair style is part of the SMTBQ package and is only enabled +if LAMMPS is built with that package. See the :doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 62983f4f39..6b489c9cb8 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -693,6 +693,7 @@ DFT dftb dh dhex +di dia diag diagonalization @@ -784,6 +785,7 @@ dtheta dtshrink du dU +Ducastelle Dudarev Duin Dullweber @@ -1246,6 +1248,7 @@ Gubbins Guenole Guericke gui +Guillope Gumbsch Gunsteren Gunzenmuller @@ -1722,6 +1725,7 @@ lebedeva Lebedeva Lebold Lechman +Legrand Lehoucq Leimkuhler Leite @@ -2636,6 +2640,7 @@ Polarizable polarizables polarizer Politano +Politecnico polyA polybond polydisperse @@ -2794,6 +2799,7 @@ Randisi randomizations rann RANN +Rapetti Raphson Rappe Ravelo @@ -2939,6 +2945,7 @@ Rohart Ronchetti Ronevich Rosati +Rosato Rosenberger Rossky rosybrown @@ -3115,6 +3122,7 @@ smallbig smallint Smallint smallsmall +smatb smd SMD smi @@ -3383,6 +3391,7 @@ toolchain topologies Toporov Torder +Torino torsions Tosi Toukmaji From 585b14f08f73c52463ec1aadfcb1bcaaf4db9806 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:10:55 -0400 Subject: [PATCH 088/343] fix memory leak --- src/pair_smatb.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index dc1d42d3f7..7ea630ba44 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -68,7 +68,7 @@ PairSMATB::~PairSMATB() memory->destroy(cutOffStart); memory->destroy(cutOffEnd); memory->destroy(cutOffEnd2); - memory->destroy(a5); + memory->destroy(a3); memory->destroy(a4); memory->destroy(a5); memory->destroy(x5); From 2d45e3340fc3515900ad51a29a9990d424aa3af0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:14:02 -0400 Subject: [PATCH 089/343] move sources and examples for smatb styles to SMTBQ package folders --- .../{smatb => PACKAGES/smtbq}/AgCuPancake.data | 0 .../smtbq}/in.smatbAgCuPancake | 0 .../{smatb => PACKAGES/smtbq}/in.smatbBulkFCC | 0 .../smtbq}/log.27Oct21.smatbAgCuPancake.g++ | 0 .../smtbq}/log.27Oct21.smatbBulkFCC.g++ | 0 src/.gitignore | 4 ++++ src/SMTBQ/README | 16 ---------------- src/{ => SMTBQ}/pair_smatb.cpp | 0 src/{ => SMTBQ}/pair_smatb.h | 0 src/{ => SMTBQ}/pair_smatb_single.cpp | 0 src/{ => SMTBQ}/pair_smatb_single.h | 0 11 files changed, 4 insertions(+), 16 deletions(-) rename examples/{smatb => PACKAGES/smtbq}/AgCuPancake.data (100%) rename examples/{smatb => PACKAGES/smtbq}/in.smatbAgCuPancake (100%) rename examples/{smatb => PACKAGES/smtbq}/in.smatbBulkFCC (100%) rename examples/{smatb => PACKAGES/smtbq}/log.27Oct21.smatbAgCuPancake.g++ (100%) rename examples/{smatb => PACKAGES/smtbq}/log.27Oct21.smatbBulkFCC.g++ (100%) delete mode 100644 src/SMTBQ/README rename src/{ => SMTBQ}/pair_smatb.cpp (100%) rename src/{ => SMTBQ}/pair_smatb.h (100%) rename src/{ => SMTBQ}/pair_smatb_single.cpp (100%) rename src/{ => SMTBQ}/pair_smatb_single.h (100%) diff --git a/examples/smatb/AgCuPancake.data b/examples/PACKAGES/smtbq/AgCuPancake.data similarity index 100% rename from examples/smatb/AgCuPancake.data rename to examples/PACKAGES/smtbq/AgCuPancake.data diff --git a/examples/smatb/in.smatbAgCuPancake b/examples/PACKAGES/smtbq/in.smatbAgCuPancake similarity index 100% rename from examples/smatb/in.smatbAgCuPancake rename to examples/PACKAGES/smtbq/in.smatbAgCuPancake diff --git a/examples/smatb/in.smatbBulkFCC b/examples/PACKAGES/smtbq/in.smatbBulkFCC similarity index 100% rename from examples/smatb/in.smatbBulkFCC rename to examples/PACKAGES/smtbq/in.smatbBulkFCC diff --git a/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ b/examples/PACKAGES/smtbq/log.27Oct21.smatbAgCuPancake.g++ similarity index 100% rename from examples/smatb/log.27Oct21.smatbAgCuPancake.g++ rename to examples/PACKAGES/smtbq/log.27Oct21.smatbAgCuPancake.g++ diff --git a/examples/smatb/log.27Oct21.smatbBulkFCC.g++ b/examples/PACKAGES/smtbq/log.27Oct21.smatbBulkFCC.g++ similarity index 100% rename from examples/smatb/log.27Oct21.smatbBulkFCC.g++ rename to examples/PACKAGES/smtbq/log.27Oct21.smatbBulkFCC.g++ diff --git a/src/.gitignore b/src/.gitignore index 80b4baa0e5..d5ed0343e7 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1537,6 +1537,10 @@ /pair_mgpt.h /pair_morse_smooth_linear.cpp /pair_morse_smooth_linear.h +/pair_smatb.cpp +/pair_smatb.h +/pair_smatb_single.cpp +/pair_smatb_single.h /pair_smtbq.cpp /pair_smtbq.h /pair_vashishta*.cpp diff --git a/src/SMTBQ/README b/src/SMTBQ/README deleted file mode 100644 index 594df29ac6..0000000000 --- a/src/SMTBQ/README +++ /dev/null @@ -1,16 +0,0 @@ -This package implements the Second Moment Tight Binding - QEq (SMTB-Q) -potential for the description of ionocovalent bonds in oxides. - -Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot -at ICB, Universite de Bourgogne and ICMMO, Universite Paris-Sud. - -Contact emails: lammps@u-bourgogne.fr, nsalles33@gmail.com - -This package is occasionally maintained. - -See the doc page for the pair_style smtbq command to get started. - -There are potential files for this potential in the potentials dir. - -There are example scripts for using this package in -examples/PACKAGES/smtbq. diff --git a/src/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp similarity index 100% rename from src/pair_smatb.cpp rename to src/SMTBQ/pair_smatb.cpp diff --git a/src/pair_smatb.h b/src/SMTBQ/pair_smatb.h similarity index 100% rename from src/pair_smatb.h rename to src/SMTBQ/pair_smatb.h diff --git a/src/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp similarity index 100% rename from src/pair_smatb_single.cpp rename to src/SMTBQ/pair_smatb_single.cpp diff --git a/src/pair_smatb_single.h b/src/SMTBQ/pair_smatb_single.h similarity index 100% rename from src/pair_smatb_single.h rename to src/SMTBQ/pair_smatb_single.h From b76594e551a973f535b44d0f0ee8d51505b1e008 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 18:08:05 -0400 Subject: [PATCH 090/343] enforce only newton pair on with smatb pair styles. add unit tests --- doc/src/pair_smatb.rst | 2 + src/MANYBODY/pair_eam.cpp | 3 +- src/SMTBQ/pair_smatb.cpp | 42 ++++---- src/SMTBQ/pair_smatb.h | 1 + src/SMTBQ/pair_smatb_single.cpp | 44 ++++----- src/SMTBQ/pair_smatb_single.h | 1 + .../force-styles/tests/atomic-pair-smatb.yaml | 95 +++++++++++++++++++ .../tests/atomic-pair-smatb_same.yaml | 93 ++++++++++++++++++ .../tests/atomic-pair-smatb_single.yaml | 93 ++++++++++++++++++ 9 files changed, 319 insertions(+), 55 deletions(-) create mode 100644 unittest/force-styles/tests/atomic-pair-smatb.yaml create mode 100644 unittest/force-styles/tests/atomic-pair-smatb_same.yaml create mode 100644 unittest/force-styles/tests/atomic-pair-smatb_single.yaml diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index a9648a38bb..73f3781f90 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -103,6 +103,8 @@ Restrictions This pair style is part of the SMTBQ package and is only enabled if LAMMPS is built with that package. See the :doc:`Build package ` page for more info. +These pair potentials require the :doc:`newton ` setting to be "on" for pair interactions. + Related commands """""""""""""""" diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index 77b6d551be..834c71a947 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -319,8 +319,7 @@ void PairEAM::compute(int eflag, int vflag) } if (eflag) evdwl = scale[itype][jtype]*phi; - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); } } } diff --git a/src/SMTBQ/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp index 7ea630ba44..b2cbda0854 100644 --- a/src/SMTBQ/pair_smatb.cpp +++ b/src/SMTBQ/pair_smatb.cpp @@ -110,11 +110,7 @@ void PairSMATB::compute(int eflag, int vflag) int newton_pair = force->newton_pair; // zero out on_eb - if (newton_pair) { - memset(on_eb, 0, nall * sizeof(on_eb[0])); - } else { - memset(on_eb, 0, nlocal * sizeof(on_eb[0])); - } + memset(on_eb, 0, nall * sizeof(double)); int inum = list->inum; int *ilist = list->ilist; @@ -156,14 +152,14 @@ void PairSMATB::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - on_eb[j] += qsiexpq; + if (newton_pair) on_eb[j] += qsiexpq; } } } // communicate the squared bonding energy between the various bins - comm->reverse_comm(this); + if (newton_pair) comm->reverse_comm(this); // Support Loop: take the square root of the bonding energy and // accumulate it in the energy accumulator if needed the store the @@ -178,7 +174,7 @@ void PairSMATB::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bonding energy is accumulated: + // if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } @@ -233,20 +229,7 @@ void PairSMATB::compute(int eflag, int vflag) 3.0 * x3[itype][jtype] * polyval2)) * qsiexpq; } - // if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { eatom[j] += aexpp; } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0 * (aexpp); - } else { - eng_vdwl += aexpp; - } - } - } + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; @@ -258,10 +241,8 @@ void PairSMATB::compute(int eflag, int vflag) f[j][1] -= del[1] * fpair; f[j][2] -= del[2] * fpair; } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, 0.0, - 0.0, //Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); + if (evflag) { + ev_tally(i, j, nlocal, newton_pair, 2.0 * aexpp, 0.0, fpair, del[0], del[1], del[2]); } } } @@ -350,6 +331,15 @@ void PairSMATB::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } +/* ------------------------------------------------------------------------ */ + +void PairSMATB::init_style() +{ + if (force->newton_pair == 0) error->all(FLERR, "Pair style smatb requires newton pair on"); + + neighbor->add_request(this); +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ diff --git a/src/SMTBQ/pair_smatb.h b/src/SMTBQ/pair_smatb.h index abef8f35d0..198ea10559 100644 --- a/src/SMTBQ/pair_smatb.h +++ b/src/SMTBQ/pair_smatb.h @@ -35,6 +35,7 @@ class PairSMATB : public Pair { void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; + void init_style() override; double init_one(int, int) override; void write_restart(FILE *) override; void read_restart(FILE *) override; diff --git a/src/SMTBQ/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp index 2d22829ba4..759ad4216b 100644 --- a/src/SMTBQ/pair_smatb_single.cpp +++ b/src/SMTBQ/pair_smatb_single.cpp @@ -94,11 +94,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) int newton_pair = force->newton_pair; // zero out on_eb - if (newton_pair) { - memset(on_eb, 0, nall * sizeof(on_eb[0])); - } else { - memset(on_eb, 0, nlocal * sizeof(on_eb[0])); - } + memset(on_eb, 0, nall * sizeof(double)); int inum = list->inum; int *ilist = list->ilist; @@ -136,14 +132,14 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - on_eb[j] += qsiexpq; + if (newton_pair) on_eb[j] += qsiexpq; } } } // communicate the squared bonding energy between the various bins - comm->reverse_comm(this); + if (newton_pair) comm->reverse_comm(this); // Support Loop: take the square root of the bonding energy and // accumulate it in the energy accumulator if needed the store the @@ -158,7 +154,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bonding energy is accumulated: + // if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } @@ -205,20 +201,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; Fb = ((5.0 * x5 * polyval4 + 4.0 * x4 * polyval3 + 3.0 * x3 * polyval2)) * qsiexpq; } - // if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { eatom[j] += aexpp; } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0 * (aexpp); - } else { - eng_vdwl += aexpp; - } - } - } + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; @@ -230,10 +213,8 @@ void PairSMATBSingle::compute(int eflag, int vflag) f[j][1] -= del[1] * fpair; f[j][2] -= del[2] * fpair; } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, 0.0, - 0.0, //Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); + if (evflag) { + ev_tally(i, j, nlocal, newton_pair, 2.0 * aexpp, 0.0, fpair, del[0], del[1], del[2]); } } } @@ -247,7 +228,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) void PairSMATBSingle::settings(int narg, char **) { - if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); + if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb/single accepts no options"); } /* ---------------------------------------------------------------------- @@ -302,6 +283,15 @@ void PairSMATBSingle::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } +/* ------------------------------------------------------------------------ */ + +void PairSMATBSingle::init_style() +{ + if (force->newton_pair == 0) error->all(FLERR, "Pair style smatb/single requires newton pair on"); + + neighbor->add_request(this); +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ diff --git a/src/SMTBQ/pair_smatb_single.h b/src/SMTBQ/pair_smatb_single.h index e47bf11d46..619192b31f 100644 --- a/src/SMTBQ/pair_smatb_single.h +++ b/src/SMTBQ/pair_smatb_single.h @@ -35,6 +35,7 @@ class PairSMATBSingle : public Pair { void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; + void init_style() override; double init_one(int, int) override; void write_restart(FILE *) override; void read_restart(FILE *) override; diff --git a/unittest/force-styles/tests/atomic-pair-smatb.yaml b/unittest/force-styles/tests/atomic-pair-smatb.yaml new file mode 100644 index 0000000000..1a1bd60d38 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-smatb.yaml @@ -0,0 +1,95 @@ +--- +lammps_version: 24 Mar 2022 +date_generated: Wed Apr 27 17:35:13 2022 +epsilon: 6e-12 +skip_tests: single +prerequisites: ! | + pair smatb +pre_commands: ! | + variable units index metal + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: smatb +pair_coeff: ! | + 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259 + 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259 +extract: ! "" +natoms: 32 +init_vdwl: -60.168389119061764 +init_coul: 0 +init_stress: ! |2- + 3.0379713999046641e+02 2.8481689618050700e+02 2.7487901025801546e+02 1.2210883607368261e+01 -4.6310157292178644e+00 4.6132589248268313e-01 +init_forces: ! |2 + 1 1.7537039354439259e+00 7.0360956531760914e+00 -8.4184005958845576e-01 + 2 -9.6588965012743466e-01 -4.2968327220274549e+00 9.9999262128352517e-01 + 3 -2.2460353121901719e+00 1.0242304966158118e+01 -1.8443560888714017e+00 + 4 9.9448733303045811e-01 7.5230397435187024e-01 -6.0766236587933242e-01 + 5 3.2183954634823486e+00 1.5733656263362944e+01 4.7039945398761146e-01 + 6 2.8052970436237228e+00 4.8969292026494609e+00 2.9489788602236294e-01 + 7 -5.7345085273481313e+00 8.6530112130150911e+00 7.7447706601282529e-01 + 8 -2.7028241379012670e+00 -1.2472144397235256e+00 3.5063865351057539e+00 + 9 -2.2386799966388922e+00 -5.1178927074297116e+00 -3.6574951500303547e+00 + 10 -4.0842175514437216e+00 -9.2805347046989155e+00 -9.5216421574104011e+00 + 11 -3.0158013348581383e+00 -9.8825164063184836e+00 4.7066807600425307e+00 + 12 2.9355737505075075e-01 -9.1277559819075993e+00 1.7503554943451509e+00 + 13 6.5442807463873454e-01 3.5771666022763327e-01 -2.9268279206132601e+00 + 14 2.9546102292027019e+00 -2.1076657421595297e+00 2.4027353745102911e+00 + 15 -1.4362459620281001e+00 -1.4469338088460937e-01 1.2638040704141933e+00 + 16 1.1853600123947110e+01 -8.2217359454928722e+00 3.5602820971226925e+00 + 17 2.9760114434025717e+00 9.1510881878371890e+00 2.6527712778949613e+00 + 18 -3.8448816734858200e+00 -3.8596834411195530e-01 -1.5363106241864222e+00 + 19 -5.4287609604186988e+00 8.3639132891808646e-02 1.2597633537120057e+00 + 20 1.8993344143373079e+00 1.7539397493690578e+00 -2.3674883662900768e+00 + 21 9.3202877569111724e+00 1.0161906623748195e+01 2.5117245084501487e+00 + 22 -5.4286006790341602e-02 -4.1235834232008373e-01 -1.6165289278166828e-01 + 23 5.1618239402933046e+00 7.8084801332958875e+00 -7.8617666396584083e+00 + 24 2.1573958095505019e+00 3.3064758348776766e+00 1.0356666170852131e+00 + 25 2.7317865068673508e-01 -6.7983594715200391e-01 -8.4962145425034485e-01 + 26 -6.1973411118185515e+00 -9.9363067654978252e+00 1.1125063212404200e+01 + 27 8.8836361676639608e-01 -2.5101152574520498e+00 -1.5693011315761736e+00 + 28 -1.5415779635281726e+00 3.0301797542504927e-01 1.5248141023284689e+00 + 29 2.7349816106722007e+00 8.8545204263186583e-01 -8.5526109552538948e-02 + 30 -1.0720483420459732e+00 -4.4498068532010109e+00 -2.2225391974890889e+00 + 31 1.1773042862086689e+00 -3.7757672138358065e+00 2.8670718827673392e-01 + 32 -1.0553662576625207e+01 -9.5490168588044995e+00 -4.0724914608207419e+00 +run_vdwl: -60.20669005164827 +run_coul: 0 +run_stress: ! |2- + 3.0366990231859160e+02 2.8472030171897950e+02 2.7473728347285567e+02 1.2172424459197687e+01 -4.6332954461814584e+00 4.7608342060898434e-01 +run_forces: ! |2 + 1 1.7287621761096983e+00 7.0355573735520842e+00 -8.4682174175985714e-01 + 2 -9.6697895447504500e-01 -4.2958415607798441e+00 1.0015306640771833e+00 + 3 -2.2449153785930140e+00 1.0220034215661133e+01 -1.8504820220633480e+00 + 4 9.9601791340276336e-01 7.5369431710262291e-01 -6.0681572641646842e-01 + 5 3.2060009999484147e+00 1.5701015711784372e+01 4.8372081899056063e-01 + 6 2.8080670120413069e+00 4.8912991510058559e+00 2.8963381062351951e-01 + 7 -5.7324770842913582e+00 8.6591358821788482e+00 7.6431887086981398e-01 + 8 -2.7059540524354420e+00 -1.2467200304482609e+00 3.5070033937113965e+00 + 9 -2.2338690489351816e+00 -5.1254178402905834e+00 -3.6627325643998292e+00 + 10 -4.0440304555481070e+00 -9.2663471307481604e+00 -9.4950789175699022e+00 + 11 -3.0095603324750355e+00 -9.8809272965546722e+00 4.6968379350949254e+00 + 12 2.9955821111103709e-01 -9.1186689644052663e+00 1.7487225514885398e+00 + 13 6.4891903429679598e-01 3.5328774712317623e-01 -2.9200027226328809e+00 + 14 2.9573134095573934e+00 -2.0910918248790211e+00 2.3937660891560109e+00 + 15 -1.4362727166791407e+00 -1.4487584341495263e-01 1.2659041092021559e+00 + 16 1.1811093106525520e+01 -8.2096829056411114e+00 3.5467098338575100e+00 + 17 2.9812217984029723e+00 9.1459474011872697e+00 2.6544874139680337e+00 + 18 -3.8455925628350474e+00 -3.8293266140015725e-01 -1.5378864958810305e+00 + 19 -5.4246332382008848e+00 8.2734848602692174e-02 1.2542661008733695e+00 + 20 1.8971229950794164e+00 1.7555326782428182e+00 -2.3672155825569949e+00 + 21 9.3028027186473548e+00 1.0133810518512346e+01 2.5079668062515421e+00 + 22 -5.2108622808623904e-02 -4.0963871892230036e-01 -1.5978127490210359e-01 + 23 5.1748427747828964e+00 7.8093248331208418e+00 -7.8361064692451841e+00 + 24 2.1561221337678749e+00 3.3060392424596703e+00 1.0375590296124864e+00 + 25 2.7439938289817345e-01 -6.7913212538661649e-01 -8.4934088300559951e-01 + 26 -6.1703634942784520e+00 -9.9078856414327738e+00 1.1113100533969693e+01 + 27 8.8899668170198953e-01 -2.5084240247927481e+00 -1.5752281408111217e+00 + 28 -1.5419740545035272e+00 3.0574247513776465e-01 1.5244579333305823e+00 + 29 2.7318838331391233e+00 8.8556581077732033e-01 -8.1366934099631305e-02 + 30 -1.0707952569409716e+00 -4.4481845742260617e+00 -2.2189658111567914e+00 + 31 1.1734335189797629e+00 -3.7753076875705340e+00 2.8648052295520054e-01 + 32 -1.0557032447392665e+01 -9.5476433755557508e+00 -4.0686411315317814e+00 +... diff --git a/unittest/force-styles/tests/atomic-pair-smatb_same.yaml b/unittest/force-styles/tests/atomic-pair-smatb_same.yaml new file mode 100644 index 0000000000..4ecc086a57 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-smatb_same.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 24 Mar 2022 +date_generated: Wed Apr 27 17:51:25 2022 +epsilon: 6e-12 +skip_tests: single +prerequisites: ! | + pair smatb +pre_commands: ! | + variable units index metal + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: smatb +pair_coeff: ! | + * * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 +extract: ! "" +natoms: 32 +init_vdwl: 15.546009002462199 +init_coul: 0 +init_stress: ! |2- + 7.0981045919895291e+02 6.9464048009855617e+02 6.8185854046738905e+02 1.8940099448628423e+01 -2.3190641785495831e+00 -7.6126579722972734e+00 +init_forces: ! |2 + 1 1.8383788817685609e+00 7.3043414500016803e+00 1.2928059118046571e+00 + 2 -2.6848648395616506e+00 -7.8218002510265290e+00 5.1835989139783809e+00 + 3 -4.1262133070389613e+00 2.0356333849891929e+01 -5.0300134853162675e+00 + 4 2.1640213680130582e+00 -8.2080827254125310e-01 -5.7189855300172958e+00 + 5 5.1336080958834502e+00 1.4999943174537506e+01 4.1898025714112999e+00 + 6 4.5017623545159724e+00 3.6176208409156039e+00 -4.4379897612576352e-01 + 7 -6.2917785937694219e+00 9.6471529013643753e+00 -1.0169471822201503e+00 + 8 -6.9079266006711242e+00 -6.2411913330296631e+00 4.0631933657348354e+00 + 9 1.4448974765969274e+00 -6.3335992210787921e+00 -2.7877666693063965e+00 + 10 -3.2369455571053383e+00 -1.4726480521388170e+01 -1.2343244613879385e+01 + 11 -4.4279873426372749e+00 -5.8875813372324703e+00 4.2645243184789097e+00 + 12 2.7168432086644443e+00 -9.2808529346155240e+00 -4.2510938219210220e-01 + 13 -2.0372275262801081e+00 2.2026130441803748e+00 -4.7893800758259584e+00 + 14 6.1358565129828193e+00 -2.4215787035807863e+00 7.4237482521334002e+00 + 15 -3.2151583983209826e+00 2.8722155568519296e+00 -3.1022228268650602e+00 + 16 1.1834167029249446e+01 -9.9960409045212177e+00 4.0046914221724927e+00 + 17 4.4438667082387253e+00 1.4015434663357324e+01 1.1980157677253445e-01 + 18 -1.5049446792950388e+01 -2.9866974100159291e+00 -7.3487669643132998e+00 + 19 -1.5962776779061105e+01 -7.7159633670829013e+00 4.0578908190472625e+00 + 20 2.6368639403789449e+00 2.1948034299735144e+00 -3.2117143706849434e+00 + 21 1.6938751336137905e+01 5.3405439576559601e+00 3.9965661174944200e-01 + 22 4.6915262682186748e-01 -8.7314686216914801e+00 -1.2388516494108810e+00 + 23 4.7426470160406025e+00 1.2927761843820045e+01 -8.4044784783918658e+00 + 24 1.2732138070191686e+01 9.8600435340252197e+00 8.6676713483852375e+00 + 25 7.4659209593593703e+00 1.1048037573717906e-01 -5.0287486768790597e+00 + 26 -5.0656394516203669e+00 -1.5673717710206070e+01 1.3291597641889949e+01 + 27 4.4816496229054108e+00 -4.8760375214009000e-01 3.1769655817027243e-01 + 28 1.7501136457128652e+00 5.5544282266261300e+00 7.7052630849006061e+00 + 29 4.4375276260835363e+00 1.0588320818463746e+01 -5.0996447319488158e-01 + 30 -4.6722349677858155e+00 -3.1632380030448481e+00 -8.9559874574015321e+00 + 31 -2.1137799706905263e+00 -1.2576277946084598e+01 7.8183097013203859e+00 + 32 -2.0076186352052531e+01 -6.7271373781221957e+00 -2.4442712859248417e+00 +run_vdwl: 15.467597736353799 +run_coul: 0 +run_stress: ! |2- + 7.0958747804689210e+02 6.9441827563947470e+02 6.8163127749154512e+02 1.8878502566994296e+01 -2.3370443631780007e+00 -7.6034095912045760e+00 +run_forces: ! |2 + 1 1.8060069687912315e+00 7.2937921411443272e+00 1.2874043790398257e+00 + 2 -2.6860686380065211e+00 -7.8171831729036949e+00 5.1804211817416146e+00 + 3 -4.1171784798928526e+00 2.0287394801872782e+01 -5.0380109293520263e+00 + 4 2.1656515555309701e+00 -8.1400307560916696e-01 -5.7145340820348807e+00 + 5 5.1215865715331210e+00 1.4962842274862354e+01 4.1990209437793720e+00 + 6 4.5053950543110819e+00 3.6131448405817745e+00 -4.5093219067517526e-01 + 7 -6.2879800842830242e+00 9.6521438182158885e+00 -1.0299290710899491e+00 + 8 -6.9178598166543104e+00 -6.2386160865726810e+00 4.0623272209295660e+00 + 9 1.4558477052948295e+00 -6.3449931159549564e+00 -2.7980116422532566e+00 + 10 -3.1947087252955644e+00 -1.4694132852113814e+01 -1.2296068939837111e+01 + 11 -4.4213006161890327e+00 -5.8917488565993494e+00 4.2536421369191544e+00 + 12 2.7297061846000523e+00 -9.2628857408236485e+00 -4.2352406239391233e-01 + 13 -2.0463406900814625e+00 2.1917055360874724e+00 -4.7773710542900174e+00 + 14 6.1383962160687062e+00 -2.3802746888087309e+00 7.3930657535424977e+00 + 15 -3.2106271078248252e+00 2.8691911150262972e+00 -3.0935315047336651e+00 + 16 1.1775118023237834e+01 -9.9744044265688689e+00 3.9903927678211364e+00 + 17 4.4470872747424268e+00 1.3995945810173936e+01 1.2365235440776301e-01 + 18 -1.5026673304996480e+01 -2.9750422082331016e+00 -7.3424362144564483e+00 + 19 -1.5930045931183475e+01 -7.7015474120118768e+00 4.0406518181177002e+00 + 20 2.6298049917805058e+00 2.2000986429230047e+00 -3.2110928815587529e+00 + 21 1.6909713615092866e+01 5.3101658559139251e+00 4.0868602173987068e-01 + 22 4.7983382632912780e-01 -8.7146552778884860e+00 -1.2319261458206390e+00 + 23 4.7543321502399483e+00 1.2910146662851659e+01 -8.3714393526052007e+00 + 24 1.2703010580857182e+01 9.8446813695739301e+00 8.6611807480415717e+00 + 25 7.4606294163504421e+00 1.1676144511890918e-01 -5.0227835859998491e+00 + 26 -5.0389376565333173e+00 -1.5622579837196479e+01 1.3265181089097052e+01 + 27 4.4802107201737105e+00 -4.8768004812534205e-01 3.0515995799100715e-01 + 28 1.7426613249450380e+00 5.5559456274721297e+00 7.6944148346751184e+00 + 29 4.4190985096740434e+00 1.0572340858974512e+01 -4.9630774662960464e-01 + 30 -4.6643835948427661e+00 -3.1602285684767137e+00 -8.9347962499921074e+00 + 31 -2.1238163435419626e+00 -1.2568441864236553e+01 7.8082109733945497e+00 + 32 -2.0058169700227520e+01 -6.7278835686694558e+00 -2.4407165275151792e+00 +... diff --git a/unittest/force-styles/tests/atomic-pair-smatb_single.yaml b/unittest/force-styles/tests/atomic-pair-smatb_single.yaml new file mode 100644 index 0000000000..c3751fed04 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-smatb_single.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 24 Mar 2022 +date_generated: Wed Apr 27 17:43:01 2022 +epsilon: 6e-12 +skip_tests: single +prerequisites: ! | + pair smatb/single +pre_commands: ! | + variable units index metal + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: smatb/single +pair_coeff: ! | + * * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 +extract: ! "" +natoms: 32 +init_vdwl: 15.546009002462199 +init_coul: 0 +init_stress: ! |2- + 7.0981045919895291e+02 6.9464048009855617e+02 6.8185854046738905e+02 1.8940099448628423e+01 -2.3190641785495831e+00 -7.6126579722972734e+00 +init_forces: ! |2 + 1 1.8383788817685609e+00 7.3043414500016803e+00 1.2928059118046571e+00 + 2 -2.6848648395616506e+00 -7.8218002510265290e+00 5.1835989139783809e+00 + 3 -4.1262133070389613e+00 2.0356333849891929e+01 -5.0300134853162675e+00 + 4 2.1640213680130582e+00 -8.2080827254125310e-01 -5.7189855300172958e+00 + 5 5.1336080958834502e+00 1.4999943174537506e+01 4.1898025714112999e+00 + 6 4.5017623545159724e+00 3.6176208409156039e+00 -4.4379897612576352e-01 + 7 -6.2917785937694219e+00 9.6471529013643753e+00 -1.0169471822201503e+00 + 8 -6.9079266006711242e+00 -6.2411913330296631e+00 4.0631933657348354e+00 + 9 1.4448974765969274e+00 -6.3335992210787921e+00 -2.7877666693063965e+00 + 10 -3.2369455571053383e+00 -1.4726480521388170e+01 -1.2343244613879385e+01 + 11 -4.4279873426372749e+00 -5.8875813372324703e+00 4.2645243184789097e+00 + 12 2.7168432086644443e+00 -9.2808529346155240e+00 -4.2510938219210220e-01 + 13 -2.0372275262801081e+00 2.2026130441803744e+00 -4.7893800758259584e+00 + 14 6.1358565129828193e+00 -2.4215787035807863e+00 7.4237482521334002e+00 + 15 -3.2151583983209826e+00 2.8722155568519296e+00 -3.1022228268650602e+00 + 16 1.1834167029249446e+01 -9.9960409045212177e+00 4.0046914221724927e+00 + 17 4.4438667082387253e+00 1.4015434663357324e+01 1.1980157677253445e-01 + 18 -1.5049446792950388e+01 -2.9866974100159291e+00 -7.3487669643132998e+00 + 19 -1.5962776779061105e+01 -7.7159633670829013e+00 4.0578908190472625e+00 + 20 2.6368639403789449e+00 2.1948034299735144e+00 -3.2117143706849434e+00 + 21 1.6938751336137905e+01 5.3405439576559601e+00 3.9965661174944195e-01 + 22 4.6915262682186748e-01 -8.7314686216914801e+00 -1.2388516494108810e+00 + 23 4.7426470160406025e+00 1.2927761843820045e+01 -8.4044784783918658e+00 + 24 1.2732138070191686e+01 9.8600435340252197e+00 8.6676713483852375e+00 + 25 7.4659209593593703e+00 1.1048037573717906e-01 -5.0287486768790597e+00 + 26 -5.0656394516203669e+00 -1.5673717710206070e+01 1.3291597641889949e+01 + 27 4.4816496229054108e+00 -4.8760375214009000e-01 3.1769655817027243e-01 + 28 1.7501136457128652e+00 5.5544282266261300e+00 7.7052630849006061e+00 + 29 4.4375276260835363e+00 1.0588320818463746e+01 -5.0996447319488158e-01 + 30 -4.6722349677858155e+00 -3.1632380030448481e+00 -8.9559874574015321e+00 + 31 -2.1137799706905263e+00 -1.2576277946084598e+01 7.8183097013203859e+00 + 32 -2.0076186352052531e+01 -6.7271373781221957e+00 -2.4442712859248417e+00 +run_vdwl: 15.467597736353799 +run_coul: 0 +run_stress: ! |2- + 7.0958747804689210e+02 6.9441827563947470e+02 6.8163127749154512e+02 1.8878502566994296e+01 -2.3370443631780007e+00 -7.6034095912045760e+00 +run_forces: ! |2 + 1 1.8060069687912315e+00 7.2937921411443272e+00 1.2874043790398257e+00 + 2 -2.6860686380065211e+00 -7.8171831729036949e+00 5.1804211817416146e+00 + 3 -4.1171784798928526e+00 2.0287394801872782e+01 -5.0380109293520263e+00 + 4 2.1656515555309701e+00 -8.1400307560916696e-01 -5.7145340820348807e+00 + 5 5.1215865715331210e+00 1.4962842274862354e+01 4.1990209437793720e+00 + 6 4.5053950543110819e+00 3.6131448405817745e+00 -4.5093219067517526e-01 + 7 -6.2879800842830242e+00 9.6521438182158885e+00 -1.0299290710899491e+00 + 8 -6.9178598166543104e+00 -6.2386160865726810e+00 4.0623272209295660e+00 + 9 1.4558477052948295e+00 -6.3449931159549564e+00 -2.7980116422532566e+00 + 10 -3.1947087252955644e+00 -1.4694132852113814e+01 -1.2296068939837111e+01 + 11 -4.4213006161890327e+00 -5.8917488565993494e+00 4.2536421369191544e+00 + 12 2.7297061846000523e+00 -9.2628857408236485e+00 -4.2352406239391233e-01 + 13 -2.0463406900814625e+00 2.1917055360874724e+00 -4.7773710542900174e+00 + 14 6.1383962160687062e+00 -2.3802746888087309e+00 7.3930657535424977e+00 + 15 -3.2106271078248252e+00 2.8691911150262972e+00 -3.0935315047336651e+00 + 16 1.1775118023237834e+01 -9.9744044265688672e+00 3.9903927678211364e+00 + 17 4.4470872747424268e+00 1.3995945810173936e+01 1.2365235440776301e-01 + 18 -1.5026673304996480e+01 -2.9750422082331016e+00 -7.3424362144564483e+00 + 19 -1.5930045931183475e+01 -7.7015474120118768e+00 4.0406518181177002e+00 + 20 2.6298049917805058e+00 2.2000986429230047e+00 -3.2110928815587529e+00 + 21 1.6909713615092866e+01 5.3101658559139251e+00 4.0868602173987068e-01 + 22 4.7983382632912785e-01 -8.7146552778884860e+00 -1.2319261458206390e+00 + 23 4.7543321502399483e+00 1.2910146662851659e+01 -8.3714393526052007e+00 + 24 1.2703010580857182e+01 9.8446813695739301e+00 8.6611807480415717e+00 + 25 7.4606294163504421e+00 1.1676144511890918e-01 -5.0227835859998500e+00 + 26 -5.0389376565333173e+00 -1.5622579837196479e+01 1.3265181089097052e+01 + 27 4.4802107201737105e+00 -4.8768004812534205e-01 3.0515995799100759e-01 + 28 1.7426613249450380e+00 5.5559456274721297e+00 7.6944148346751184e+00 + 29 4.4190985096740434e+00 1.0572340858974512e+01 -4.9630774662960464e-01 + 30 -4.6643835948427661e+00 -3.1602285684767137e+00 -8.9347962499921074e+00 + 31 -2.1238163435419626e+00 -1.2568441864236553e+01 7.8082109733945497e+00 + 32 -2.0058169700227520e+01 -6.7278835686694558e+00 -2.4407165275151792e+00 +... From 55fddf3aac574cead17105c7ec3a950425f9f9b9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 18:26:07 -0400 Subject: [PATCH 091/343] update (tentative) release date --- doc/src/Modify_style.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst index 0ee600acc5..2ed83ed7c6 100644 --- a/doc/src/Modify_style.rst +++ b/doc/src/Modify_style.rst @@ -250,9 +250,9 @@ on` comments around that block. Error or warning messages and explanations (preferred) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -.. versionchanged:: 27Apr2022 +.. versionchanged:: 4May2022 -Starting with LAMMPS version 27 April 2022 the LAMMPS developers have +Starting with LAMMPS version 4 May 2022 the LAMMPS developers have agreed on a new policy for error and warning messages. Previously, all error and warning strings were supposed to be listed in From 233d4ad3495dfb753c454bdc8c70f6e2a36ec372 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 18:29:27 -0400 Subject: [PATCH 092/343] whitespace fixes --- doc/src/region.rst | 2 +- src/region_ellipsoid.cpp | 14 +++++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/doc/src/region.rst b/doc/src/region.rst index 77031afc1e..db09bcfd42 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -32,7 +32,7 @@ Syntax *ellipsoid* args = x y z a b c x,y,z = center of ellipsoid (distance units) a,b,c = half the length of the principal axes of the ellipsoid (distance units) - x,y,z,a,b and c can be a variable (see below) + x,y,z,a,b and c can be a variable (see below) *plane* args = px py pz nx ny nz px,py,pz = point on the plane (distance units) nx,ny,nz = direction normal to plane (distance units) diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp index 6942d4bdfd..c8e4e7cae7 100644 --- a/src/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -188,12 +188,12 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) double c_r = c - cutoff; double delx_r = b_r*c_r*(x[0] - xc); double dely_r = a_r*c_r*(x[1] - xc); - double delz_r = a_r*b_r*(x[2] - xc); + double delz_r = a_r*b_r*(x[2] - xc); double r_r = delx_r*delx_r + dely_r*dely_r + delz_r*delz_r; double rc_r = a_r*a_r*b_r*b_r*c_r*c_r; if (r_r > rc_r) { - // sort the values + // sort the values int sorting[3] = {0, 1, 2}; double axes[3] = {c, b, a}; double coords[3] = {fabs(x[2]-zc), fabs(x[1]-yc), fabs(x[0]-xc)}; @@ -205,7 +205,7 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) axes[0] = b; axes[1] = c; } - + if (axes[2] < axes[1]) { int ti = sorting[2]; @@ -228,13 +228,13 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) contact[0].delx = copysign(x0[sorting[2]], x[0]-xc) + xc; contact[0].dely = copysign(x0[sorting[1]], x[1]-yc) + yc; contact[0].delz = copysign(x0[sorting[0]], x[2]-zc) + zc; -// contact[0].radius = -radius; +// contact[0].radius = -radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; } return 0; - } else { + } else { double delx = b*(x[0] - xc); double dely = a*(x[1] - yc); double r = delx*delx + dely*dely; @@ -260,7 +260,7 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) contact[0].dely = copysign(x0, x[1]-yc) + yc; } contact[0].delz = 0; - // contact[0].radius = -radius; + // contact[0].radius = -radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; @@ -632,7 +632,7 @@ double RegEllipsoid::DistancePointEllipsoid(double e0, double e1, double e2, dou double xde0sqr = xde0*xde0; double xde1sqr = xde1*xde1; double discr = 1 - xde0sqr - xde1sqr; - if (discr > 0) + if (discr > 0) { x0 = e0*xde0; x1 = e1*xde1; From 74afc045800ddce5924dd53e1c4bce3402d50b7a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 18:29:41 -0400 Subject: [PATCH 093/343] remove error comments from header --- src/region_ellipsoid.h | 22 ---------------------- 1 file changed, 22 deletions(-) diff --git a/src/region_ellipsoid.h b/src/region_ellipsoid.h index ad5fa60207..2d5d3f49d8 100644 --- a/src/region_ellipsoid.h +++ b/src/region_ellipsoid.h @@ -58,25 +58,3 @@ class RegEllipsoid : public Region { #endif #endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Variable evaluation in region gave bad value - -Variable returned a length of an axis < 0.0. - -E: Variable name for region ellipsoid does not exist - -Self-explanatory. - -E: Variable for region ellipsoid is invalid style - -Only equal-style variables are allowed. - -*/ From cd3ce8459b41d12b25725f1429a9e200ed23c9f7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 18:35:44 -0400 Subject: [PATCH 094/343] enable and apply clang-format --- src/region_ellipsoid.cpp | 448 ++++++++++++++++++--------------------- 1 file changed, 211 insertions(+), 237 deletions(-) diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp index c8e4e7cae7..13b9736f5a 100644 --- a/src/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -21,75 +20,77 @@ #include "variable.h" #include +#include using namespace LAMMPS_NS; -enum{CONSTANT,VARIABLE}; +enum { CONSTANT, VARIABLE }; /* ---------------------------------------------------------------------- */ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), astr(nullptr), bstr(nullptr), cstr(nullptr) + Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), astr(nullptr), + bstr(nullptr), cstr(nullptr) { - options(narg-8,&arg[8]); + options(narg - 8, &arg[8]); - if (utils::strmatch(arg[2],"^v_")) { - xstr = utils::strdup(arg[2]+2); + if (utils::strmatch(arg[2], "^v_")) { + xstr = utils::strdup(arg[2] + 2); xc = 0.0; xstyle = VARIABLE; varshape = 1; } else { - xc = xscale*utils::numeric(FLERR,arg[2],false,lmp); + xc = xscale * utils::numeric(FLERR, arg[2], false, lmp); xstyle = CONSTANT; } - if (utils::strmatch(arg[3],"^v_")) { - ystr = utils::strdup(arg[3]+2); + if (utils::strmatch(arg[3], "^v_")) { + ystr = utils::strdup(arg[3] + 2); yc = 0.0; ystyle = VARIABLE; varshape = 1; } else { - yc = yscale*utils::numeric(FLERR,arg[3],false,lmp); + yc = yscale * utils::numeric(FLERR, arg[3], false, lmp); ystyle = CONSTANT; } - if (utils::strmatch(arg[4],"^v_")) { - zstr = utils::strdup(arg[4]+2); + if (utils::strmatch(arg[4], "^v_")) { + zstr = utils::strdup(arg[4] + 2); zc = 0.0; zstyle = VARIABLE; varshape = 1; } else { - zc = zscale*utils::numeric(FLERR,arg[4],false,lmp); + zc = zscale * utils::numeric(FLERR, arg[4], false, lmp); zstyle = CONSTANT; } - if (utils::strmatch(arg[5],"^v_")) { - astr = utils::strdup(arg[5]+2); + if (utils::strmatch(arg[5], "^v_")) { + astr = utils::strdup(arg[5] + 2); a = 0.0; astyle = VARIABLE; varshape = 1; } else { - a = xscale*utils::numeric(FLERR,arg[5],false,lmp); + a = xscale * utils::numeric(FLERR, arg[5], false, lmp); astyle = CONSTANT; } - if (utils::strmatch(arg[6],"^v_")) { - bstr = utils::strdup(arg[6]+2); + if (utils::strmatch(arg[6], "^v_")) { + bstr = utils::strdup(arg[6] + 2); b = 0.0; bstyle = VARIABLE; varshape = 1; } else { - b = yscale*utils::numeric(FLERR,arg[6],false,lmp); + b = yscale * utils::numeric(FLERR, arg[6], false, lmp); bstyle = CONSTANT; } - if (utils::strmatch(arg[7],"^v_")) { - cstr = utils::strdup(arg[7]+2); + if (utils::strmatch(arg[7], "^v_")) { + cstr = utils::strdup(arg[7] + 2); c = 0.0; cstyle = VARIABLE; varshape = 1; } else { - c = zscale*utils::numeric(FLERR,arg[7],false,lmp); + c = zscale * utils::numeric(FLERR, arg[7], false, lmp); cstyle = CONSTANT; } @@ -100,7 +101,7 @@ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) : // error check - if (a < 0.0 || b < 0.0 || c < 0.0) error->all(FLERR,"Illegal region ellipsoid command"); + if (a < 0.0 || b < 0.0 || c < 0.0) error->all(FLERR, "Illegal region ellipsoid command"); // extent of ellipsoid // for variable axes, uses initial axes and origin for variable center @@ -113,7 +114,8 @@ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) : extent_yhi = yc + b; extent_zlo = zc - c; extent_zhi = zc + c; - } else bboxflag = 0; + } else + bboxflag = 0; cmax = 1; contact = new Contact[cmax]; @@ -124,13 +126,13 @@ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) : RegEllipsoid::~RegEllipsoid() { - delete [] xstr; - delete [] ystr; - delete [] zstr; - delete [] astr; - delete [] bstr; - delete [] cstr; - delete [] contact; + delete[] xstr; + delete[] ystr; + delete[] zstr; + delete[] astr; + delete[] bstr; + delete[] cstr; + delete[] contact; } /* ---------------------------------------------------------------------- */ @@ -149,17 +151,17 @@ void RegEllipsoid::init() int RegEllipsoid::inside(double x, double y, double z) { if (domain->dimension == 3) { - double delx = b*c*(x - xc); - double dely = a*c*(y - yc); - double delz = a*b*(z - zc); - double r = delx*delx + dely*dely + delz*delz; - double rc = a*a*b*b*c*c; + double delx = b * c * (x - xc); + double dely = a * c * (y - yc); + double delz = a * b * (z - zc); + double r = delx * delx + dely * dely + delz * delz; + double rc = a * a * b * b * c * c; if (r <= rc) return 1; } else { - double delx = b*(x - xc); - double dely = a*(y - yc); - double r = delx*delx + dely*dely; - double rc = a*a*b*b; + double delx = b * (x - xc); + double dely = a * (y - yc); + double r = delx * delx + dely * dely; + double rc = a * a * b * b; if (r <= rc) return 1; } return 0; @@ -176,91 +178,90 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) { if (domain->dimension == 3) { - double delx = b*c*(x[0] - xc); - double dely = a*c*(x[1] - yc); - double delz = a*b*(x[2] - zc); - double r = delx*delx + dely*dely + delz*delz; - double rc = a*a*b*b*c*c; + double delx = b * c * (x[0] - xc); + double dely = a * c * (x[1] - yc); + double delz = a * b * (x[2] - zc); + double r = delx * delx + dely * dely + delz * delz; + double rc = a * a * b * b * c * c; if (r > rc || r == 0.0) return 0; double a_r = a - cutoff; double b_r = b - cutoff; double c_r = c - cutoff; - double delx_r = b_r*c_r*(x[0] - xc); - double dely_r = a_r*c_r*(x[1] - xc); - double delz_r = a_r*b_r*(x[2] - xc); - double r_r = delx_r*delx_r + dely_r*dely_r + delz_r*delz_r; - double rc_r = a_r*a_r*b_r*b_r*c_r*c_r; + double delx_r = b_r * c_r * (x[0] - xc); + double dely_r = a_r * c_r * (x[1] - xc); + double delz_r = a_r * b_r * (x[2] - xc); + double r_r = delx_r * delx_r + dely_r * dely_r + delz_r * delz_r; + double rc_r = a_r * a_r * b_r * b_r * c_r * c_r; if (r_r > rc_r) { // sort the values int sorting[3] = {0, 1, 2}; double axes[3] = {c, b, a}; - double coords[3] = {fabs(x[2]-zc), fabs(x[1]-yc), fabs(x[0]-xc)}; + double coords[3] = {fabs(x[2] - zc), fabs(x[1] - yc), fabs(x[0] - xc)}; - if (axes[1] < axes[0]) - { + if (axes[1] < axes[0]) { sorting[0] = 1; sorting[1] = 0; axes[0] = b; axes[1] = c; } - if (axes[2] < axes[1]) - { + if (axes[2] < axes[1]) { int ti = sorting[2]; sorting[2] = sorting[1]; - sorting[1]= ti; + sorting[1] = ti; double td = axes[2]; axes[2] = axes[1]; axes[1] = td; - if (axes[1] < axes[0]) - ti = sorting[1]; - sorting[1] = sorting[0]; - sorting[0] = ti; - td = axes[1]; - axes[1] = axes[0]; - axes[0] = td; + if (axes[1] < axes[0]) ti = sorting[1]; + sorting[1] = sorting[0]; + sorting[0] = ti; + td = axes[1]; + axes[1] = axes[0]; + axes[0] = td; } double x0[3]; - contact[0].r = DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], coords[sorting[0]], x0[2], x0[1], x0[0]); - contact[0].delx = copysign(x0[sorting[2]], x[0]-xc) + xc; - contact[0].dely = copysign(x0[sorting[1]], x[1]-yc) + yc; - contact[0].delz = copysign(x0[sorting[0]], x[2]-zc) + zc; -// contact[0].radius = -radius; + contact[0].r = + DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], + coords[sorting[0]], x0[2], x0[1], x0[0]); + contact[0].delx = copysign(x0[sorting[2]], x[0] - xc) + xc; + contact[0].dely = copysign(x0[sorting[1]], x[1] - yc) + yc; + contact[0].delz = copysign(x0[sorting[0]], x[2] - zc) + zc; + // contact[0].radius = -radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; } return 0; } else { - double delx = b*(x[0] - xc); - double dely = a*(x[1] - yc); - double r = delx*delx + dely*dely; - double rc = a*a*b*b; + double delx = b * (x[0] - xc); + double dely = a * (x[1] - yc); + double r = delx * delx + dely * dely; + double rc = a * a * b * b; if (r > rc || r == 0.0) return 0; double a_r = a - cutoff; double b_r = b - cutoff; - double delx_r = b_r*(x[0] - xc); - double dely_r = a_r*(x[1] - xc); - double r_r = delx_r*delx_r + dely_r*dely_r; - double rc_r = a_r*a_r*b_r*b_r; + double delx_r = b_r * (x[0] - xc); + double dely_r = a_r * (x[1] - xc); + double r_r = delx_r * delx_r + dely_r * dely_r; + double rc_r = a_r * a_r * b_r * b_r; if (r_r > rc_r) { double x0, x1; if (a >= b) { - contact[0].r = DistancePointEllipse(a, b, fabs(x[0]-xc), fabs(x[1]-yc), x0, x1); - contact[0].delx = copysign(x0, x[0]-xc) + xc; - contact[0].dely = copysign(x1, x[1]-yc) + yc; + contact[0].r = DistancePointEllipse(a, b, fabs(x[0] - xc), fabs(x[1] - yc), x0, x1); + contact[0].delx = copysign(x0, x[0] - xc) + xc; + contact[0].dely = copysign(x1, x[1] - yc) + yc; } else { - contact[0].r = DistancePointEllipse(b, a, fabs(x[1]-yc), fabs(x[0]-xc), x0, x1); - contact[0].delx = copysign(x1, x[0]-xc) + xc; - contact[0].dely = copysign(x0, x[1]-yc) + yc; + contact[0].r = DistancePointEllipse(b, a, fabs(x[1] - yc), fabs(x[0] - xc), x0, x1); + contact[0].delx = copysign(x1, x[0] - xc) + xc; + contact[0].dely = copysign(x0, x[1] - yc) + yc; } contact[0].delz = 0; - // contact[0].radius = -radius; + // contact[0].radius = -radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; @@ -278,91 +279,90 @@ int RegEllipsoid::surface_interior(double *x, double cutoff) int RegEllipsoid::surface_exterior(double *x, double cutoff) { if (domain->dimension == 3) { - double delx = b*c*(x[0] - xc); - double dely = a*c*(x[1] - yc); - double delz = a*b*(x[2] - zc); - double r = delx*delx + dely*dely + delz*delz; - double rc = a*a*b*b*c*c; + double delx = b * c * (x[0] - xc); + double dely = a * c * (x[1] - yc); + double delz = a * b * (x[2] - zc); + double r = delx * delx + dely * dely + delz * delz; + double rc = a * a * b * b * c * c; if (r < rc) return 0; double a_r = a + cutoff; double b_r = b + cutoff; double c_r = c + cutoff; - double delx_r = b_r*c_r*(x[0] - xc); - double dely_r = a_r*c_r*(x[1] - xc); - double delz_r = a_r*b_r*(x[2] - xc); - double r_r = delx_r*delx_r + dely_r*dely_r + delz_r*delz_r; - double rc_r = a_r*a_r*b_r*b_r*c_r*c_r; + double delx_r = b_r * c_r * (x[0] - xc); + double dely_r = a_r * c_r * (x[1] - xc); + double delz_r = a_r * b_r * (x[2] - xc); + double r_r = delx_r * delx_r + dely_r * dely_r + delz_r * delz_r; + double rc_r = a_r * a_r * b_r * b_r * c_r * c_r; if (r_r < rc_r) { // sort the values int sorting[3] = {0, 1, 2}; double axes[3] = {c, b, a}; - double coords[3] = {fabs(x[2]-zc), fabs(x[1]-yc), fabs(x[0]-xc)}; + double coords[3] = {fabs(x[2] - zc), fabs(x[1] - yc), fabs(x[0] - xc)}; - if (axes[1] < axes[0]) - { + if (axes[1] < axes[0]) { sorting[0] = 1; sorting[1] = 0; axes[0] = b; axes[1] = c; } - if (axes[2] < axes[1]) - { + if (axes[2] < axes[1]) { int ti = sorting[2]; sorting[2] = sorting[1]; - sorting[1]= ti; + sorting[1] = ti; double td = axes[2]; axes[2] = axes[1]; axes[1] = td; - if (axes[1] < axes[0]) - ti = sorting[1]; - sorting[1] = sorting[0]; - sorting[0] = ti; - td = axes[1]; - axes[1] = axes[0]; - axes[0] = td; + if (axes[1] < axes[0]) ti = sorting[1]; + sorting[1] = sorting[0]; + sorting[0] = ti; + td = axes[1]; + axes[1] = axes[0]; + axes[0] = td; } double x0[3]; - contact[0].r = DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], coords[sorting[0]], x0[2], x0[1], x0[0]); - contact[0].delx = copysign(x0[sorting[2]], x[0]-xc) + xc; - contact[0].dely = copysign(x0[sorting[1]], x[1]-yc) + yc; - contact[0].delz = copysign(x0[sorting[0]], x[2]-zc) + zc; -// contact[0].radius = radius; + contact[0].r = + DistancePointEllipsoid(axes[2], axes[1], axes[0], coords[sorting[2]], coords[sorting[1]], + coords[sorting[0]], x0[2], x0[1], x0[0]); + contact[0].delx = copysign(x0[sorting[2]], x[0] - xc) + xc; + contact[0].dely = copysign(x0[sorting[1]], x[1] - yc) + yc; + contact[0].delz = copysign(x0[sorting[0]], x[2] - zc) + zc; + // contact[0].radius = radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; } return 0; } else { - double delx = b*c*(x[0] - xc); - double dely = a*c*(x[1] - yc); - double r = delx*delx + dely*dely; - double rc = a*a*b*b; + double delx = b * c * (x[0] - xc); + double dely = a * c * (x[1] - yc); + double r = delx * delx + dely * dely; + double rc = a * a * b * b; if (r < rc) return 0; double a_r = a + cutoff; double b_r = b + cutoff; - double delx_r = b_r*(x[0] - xc); - double dely_r = a_r*(x[1] - xc); - double r_r = delx_r*delx_r + dely_r*dely_r; - double rc_r = a_r*a_r*b_r*b_r; + double delx_r = b_r * (x[0] - xc); + double dely_r = a_r * (x[1] - xc); + double r_r = delx_r * delx_r + dely_r * dely_r; + double rc_r = a_r * a_r * b_r * b_r; if (r_r < rc_r) { double x0, x1; if (a >= b) { - contact[0].r = DistancePointEllipse(a, b, fabs(x[0]-xc), fabs(x[1]-yc), x0, x1); - contact[0].delx = copysign(x0, x[0]-xc) + xc; - contact[0].dely = copysign(x1, x[1]-yc) + yc; + contact[0].r = DistancePointEllipse(a, b, fabs(x[0] - xc), fabs(x[1] - yc), x0, x1); + contact[0].delx = copysign(x0, x[0] - xc) + xc; + contact[0].dely = copysign(x1, x[1] - yc) + yc; } else { - contact[0].r = DistancePointEllipse(b, a, fabs(x[1]-yc), fabs(x[0]-xc), x0, x1); - contact[0].delx = copysign(x1, x[0]-xc) + xc; - contact[0].dely = copysign(x0, x[1]-yc) + yc; + contact[0].r = DistancePointEllipse(b, a, fabs(x[1] - yc), fabs(x[0] - xc), x0, x1); + contact[0].delx = copysign(x1, x[0] - xc) + xc; + contact[0].dely = copysign(x0, x[1] - yc) + yc; } contact[0].delz = 0; - // contact[0].radius = radius; + // contact[0].radius = radius; contact[0].iwall = 0; contact[0].varflag = 1; return 1; @@ -377,31 +377,21 @@ int RegEllipsoid::surface_exterior(double *x, double cutoff) void RegEllipsoid::shape_update() { - if (xstyle == VARIABLE) - xc = xscale * input->variable->compute_equal(xvar); - - if (ystyle == VARIABLE) - yc = yscale * input->variable->compute_equal(yvar); - - if (zstyle == VARIABLE) - zc = zscale * input->variable->compute_equal(zvar); + if (xstyle == VARIABLE) xc = xscale * input->variable->compute_equal(xvar); + if (ystyle == VARIABLE) yc = yscale * input->variable->compute_equal(yvar); + if (zstyle == VARIABLE) zc = zscale * input->variable->compute_equal(zvar); if (astyle == VARIABLE) { a = xscale * input->variable->compute_equal(avar); - if (a < 0.0) - error->one(FLERR,"Variable evaluation in region gave bad value"); + if (a < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value"); } - if (bstyle == VARIABLE) { b = yscale * input->variable->compute_equal(bvar); - if (b < 0.0) - error->one(FLERR,"Variable evaluation in region gave bad value"); + if (b < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value"); } - if (cstyle == VARIABLE) { c = zscale * input->variable->compute_equal(cvar); - if (c < 0.0) - error->one(FLERR,"Variable evaluation in region gave bad value"); + if (c < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value"); } } @@ -413,50 +403,44 @@ void RegEllipsoid::variable_check() { if (xstyle == VARIABLE) { xvar = input->variable->find(xstr); - if (xvar < 0) - error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (xvar < 0) error->all(FLERR, "Variable name for region ellipsoid does not exist"); if (!input->variable->equalstyle(xvar)) - error->all(FLERR,"Variable for region ellipsoid is invalid style"); + error->all(FLERR, "Variable for region ellipsoid is invalid style"); } if (ystyle == VARIABLE) { yvar = input->variable->find(ystr); - if (yvar < 0) - error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (yvar < 0) error->all(FLERR, "Variable name for region ellipsoid does not exist"); if (!input->variable->equalstyle(yvar)) - error->all(FLERR,"Variable for region ellipsoid is invalid style"); + error->all(FLERR, "Variable for region ellipsoid is invalid style"); } if (zstyle == VARIABLE) { zvar = input->variable->find(zstr); - if (zvar < 0) - error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (zvar < 0) error->all(FLERR, "Variable name for region ellipsoid does not exist"); if (!input->variable->equalstyle(zvar)) - error->all(FLERR,"Variable for region ellipsoid is invalid style"); + error->all(FLERR, "Variable for region ellipsoid is invalid style"); } if (astyle == VARIABLE) { avar = input->variable->find(astr); - if (avar < 0) - error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (avar < 0) error->all(FLERR, "Variable name for region ellipsoid does not exist"); if (!input->variable->equalstyle(avar)) - error->all(FLERR,"Variable for region ellipsoid is invalid style"); + error->all(FLERR, "Variable for region ellipsoid is invalid style"); } if (bstyle == VARIABLE) { bvar = input->variable->find(bstr); - if (bvar < 0) - error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (bvar < 0) error->all(FLERR, "Variable name for region ellipsoid does not exist"); if (!input->variable->equalstyle(bvar)) - error->all(FLERR,"Variable for region ellipsoid is invalid style"); + error->all(FLERR, "Variable for region ellipsoid is invalid style"); } if (cstyle == VARIABLE) { cvar = input->variable->find(cstr); - if (cvar < 0) - error->all(FLERR,"Variable name for region ellipsoid does not exist"); + if (cvar < 0) error->all(FLERR, "Variable name for region ellipsoid does not exist"); if (!input->variable->equalstyle(cvar)) - error->all(FLERR,"Variable for region ellipsoid is invalid style"); + error->all(FLERR, "Variable for region ellipsoid is invalid style"); } } @@ -476,18 +460,18 @@ void RegEllipsoid::variable_check() double RegEllipsoid::GetRoot2D(double r0, double z0, double z1, double g) { - int maxIterations = std::numeric_limits::digits - std::numeric_limits::min_exponent; - double n0 = r0*z0; + int maxIterations = + std::numeric_limits::digits - std::numeric_limits::min_exponent; + double n0 = r0 * z0; double s0 = z1 - 1; - double s1 = (g < 0 ? 0 : sqrt(n0*n0 + z1*z1) - 1); + double s1 = (g < 0 ? 0 : sqrt(n0 * n0 + z1 * z1) - 1); double s = 0; - for (int i = 0; i < maxIterations; ++i) - { - s = (s0 + s1)/2; - if (s == s0 || s == s1) {break;} + for (int i = 0; i < maxIterations; ++i) { + s = (s0 + s1) / 2; + if (s == s0 || s == s1) { break; } double ratio0 = n0 / (s + r0); double ratio1 = z1 / (s + 1); - g = ratio0*ratio0 + ratio1*ratio1 - 1; + g = ratio0 * ratio0 + ratio1 * ratio1 - 1; if (g > 0) { s0 = s; } else if (g < 0) { @@ -499,23 +483,21 @@ double RegEllipsoid::GetRoot2D(double r0, double z0, double z1, double g) return s; } -double RegEllipsoid::DistancePointEllipse(double e0, double e1, double y0, double y1, double& x0, double& x1) +double RegEllipsoid::DistancePointEllipse(double e0, double e1, double y0, double y1, double &x0, + double &x1) { double distance; - if (y1 > 0) - { - if (y0 > 0) - { + if (y1 > 0) { + if (y0 > 0) { double z0 = y0 / e0; double z1 = y1 / e1; - double g = z0*z0 + z1*z1 - 1; - if (g != 0) - { - double r0 = (e0*e0) / (e1*e1); + double g = z0 * z0 + z1 * z1 - 1; + if (g != 0) { + double r0 = (e0 * e0) / (e1 * e1); double sbar = GetRoot2D(r0, z0, z1, g); - x0 = r0*y0/(sbar+r0); + x0 = r0 * y0 / (sbar + r0); x1 = y1 / (sbar + 1); - distance = sqrt((x0-y0)*(x0-y0) + (x1-y1)*(x1-y1)); + distance = sqrt((x0 - y0) * (x0 - y0) + (x1 - y1) * (x1 - y1)); } else { x0 = y0; x1 = y1; @@ -527,18 +509,17 @@ double RegEllipsoid::DistancePointEllipse(double e0, double e1, double y0, doubl distance = fabs(y1 - e1); } } else { - double numer0 = e0*y0; - double denom0 = e0*e0 - e1*e1; - if (numer0 < denom0) - { - double xde0 = numer0/denom0; - x0 = e0*xde0; - x1 = e1*sqrt(1-xde0*xde0); - distance = sqrt((x0-y0)*(x0-y0) + x1*x1); + double numer0 = e0 * y0; + double denom0 = e0 * e0 - e1 * e1; + if (numer0 < denom0) { + double xde0 = numer0 / denom0; + x0 = e0 * xde0; + x1 = e1 * sqrt(1 - xde0 * xde0); + distance = sqrt((x0 - y0) * (x0 - y0) + x1 * x1); } else { x0 = e0; x1 = 0; - distance = fabs(y0-e0); + distance = fabs(y0 - e0); } } return distance; @@ -550,20 +531,20 @@ double RegEllipsoid::DistancePointEllipse(double e0, double e1, double y0, doubl double RegEllipsoid::GetRoot3D(double r0, double r1, double z0, double z1, double z2, double g) { - int maxIterations = std::numeric_limits::digits - std::numeric_limits::min_exponent; + int maxIterations = + std::numeric_limits::digits - std::numeric_limits::min_exponent; double n0 = r0 * z0; double n1 = r1 * z1; double s0 = z2 - 1; - double s1 = (g < 0 ? 0 : sqrt(n0*n0 + n1*n1 + z2*z2) - 1); + double s1 = (g < 0 ? 0 : sqrt(n0 * n0 + n1 * n1 + z2 * z2) - 1); double s = 0; - for (int i = 0; i < maxIterations; ++i) - { - s = (s0 + s1)/2; - if (s == s0 || s == s1) {break;} - double ratio0 = n0/(s + r0); - double ratio1 = n1/(s + r1); - double ratio2 = z2/(s + 1); - g = ratio0*ratio0 + ratio1*ratio1 + ratio2*ratio2 - 1; + for (int i = 0; i < maxIterations; ++i) { + s = (s0 + s1) / 2; + if (s == s0 || s == s1) { break; } + double ratio0 = n0 / (s + r0); + double ratio1 = n1 / (s + r1); + double ratio2 = z2 / (s + 1); + g = ratio0 * ratio0 + ratio1 * ratio1 + ratio2 * ratio2 - 1; if (g > 0) { s0 = s; } else if (g < 0) { @@ -575,28 +556,25 @@ double RegEllipsoid::GetRoot3D(double r0, double r1, double z0, double z1, doubl return s; } -double RegEllipsoid::DistancePointEllipsoid(double e0, double e1, double e2, double y0, double y1, double y2, double& x0, double& x1, double& x2) +double RegEllipsoid::DistancePointEllipsoid(double e0, double e1, double e2, double y0, double y1, + double y2, double &x0, double &x1, double &x2) { double distance; - if (y2 > 0) - { - if (y1 > 0) - { - if (y0 > 0) - { - double z0 = y0/e0; - double z1 = y1/e1; - double z2 = y2/e2; - double g = z0*z0 + z1*z1 + z2*z2 - 1; - if (g != 0) - { - double r0 = e0*e0/(e2*e2); - double r1 = e1*e1/(e2*e2); + if (y2 > 0) { + if (y1 > 0) { + if (y0 > 0) { + double z0 = y0 / e0; + double z1 = y1 / e1; + double z2 = y2 / e2; + double g = z0 * z0 + z1 * z1 + z2 * z2 - 1; + if (g != 0) { + double r0 = e0 * e0 / (e2 * e2); + double r1 = e1 * e1 / (e2 * e2); double sbar = GetRoot3D(r0, r1, z0, z1, z2, g); - x0 = r0*y0/(sbar + r0); - x1 = r1*y1/(sbar + r1); - x2 = y2/(sbar + 1); - distance = sqrt((x0-y0)*(x0-y0) + (x1-y1)*(x1-y1) + (x2-y2)*(x2-y2)); + x0 = r0 * y0 / (sbar + r0); + x1 = r1 * y1 / (sbar + r1); + x2 = y2 / (sbar + 1); + distance = sqrt((x0 - y0) * (x0 - y0) + (x1 - y1) * (x1 - y1) + (x2 - y2) * (x2 - y2)); } else { x0 = y0; x1 = y1; @@ -608,8 +586,7 @@ double RegEllipsoid::DistancePointEllipsoid(double e0, double e1, double e2, dou distance = DistancePointEllipse(e1, e2, y1, y2, x1, x2); } } else { - if (y0 > 0) - { + if (y0 > 0) { x1 = 0; distance = DistancePointEllipse(e0, e2, y0, y2, x0, x2); } else { @@ -620,29 +597,26 @@ double RegEllipsoid::DistancePointEllipsoid(double e0, double e1, double e2, dou } } } else { - double denom0 = e0*e0 - e2*e2; - double denom1 = e1*e1 - e2*e2; - double numer0 = e0*y0; - double numer1 = e1*y1; + double denom0 = e0 * e0 - e2 * e2; + double denom1 = e1 * e1 - e2 * e2; + double numer0 = e0 * y0; + double numer1 = e1 * y1; bool computed = false; - if (numer0 < denom0 && numer1 < denom1) - { - double xde0 = numer0/denom0; - double xde1 = numer1/denom1; - double xde0sqr = xde0*xde0; - double xde1sqr = xde1*xde1; + if (numer0 < denom0 && numer1 < denom1) { + double xde0 = numer0 / denom0; + double xde1 = numer1 / denom1; + double xde0sqr = xde0 * xde0; + double xde1sqr = xde1 * xde1; double discr = 1 - xde0sqr - xde1sqr; - if (discr > 0) - { - x0 = e0*xde0; - x1 = e1*xde1; - x2 = e2*sqrt(discr); - distance = sqrt((x0-y0)*(x0-y0) + (x1 - y1)*(x1-y1) + x2*x2); + if (discr > 0) { + x0 = e0 * xde0; + x1 = e1 * xde1; + x2 = e2 * sqrt(discr); + distance = sqrt((x0 - y0) * (x0 - y0) + (x1 - y1) * (x1 - y1) + x2 * x2); computed = true; } } - if (!computed) - { + if (!computed) { x2 = 0; distance = DistancePointEllipse(e0, e1, y0, y1, x0, x1); } From a05bdfa76c92eff154e7c726cc95929a02afd2cc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 18:36:00 -0400 Subject: [PATCH 095/343] add override to polymorph functions --- src/region_ellipsoid.h | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/src/region_ellipsoid.h b/src/region_ellipsoid.h index 2d5d3f49d8..0b63e66133 100644 --- a/src/region_ellipsoid.h +++ b/src/region_ellipsoid.h @@ -27,16 +27,16 @@ namespace LAMMPS_NS { class RegEllipsoid : public Region { public: RegEllipsoid(class LAMMPS *, int, char **); - ~RegEllipsoid(); - void init(); - int inside(double, double, double); - int surface_interior(double *, double); - int surface_exterior(double *, double); - void shape_update(); + ~RegEllipsoid() override; + void init() override; + int inside(double, double, double) override; + int surface_interior(double *, double) override; + int surface_exterior(double *, double) override; + void shape_update() override; private: double xc, yc, zc; - double a, b,c; + double a, b, c; int xstyle, xvar; int ystyle, yvar; int zstyle, zvar; @@ -50,8 +50,9 @@ class RegEllipsoid : public Region { double GetRoot2D(double r0, double z0, double z1, double g); double GetRoot3D(double r0, double r1, double z0, double z1, double z2, double g); - double DistancePointEllipse(double e0, double e1, double y0, double y1, double& x0, double& x1); - double DistancePointEllipsoid(double e0, double e1, double e2, double y0, double y1, double y2, double& x0, double& x1, double& x2); + double DistancePointEllipse(double e0, double e1, double y0, double y1, double &x0, double &x1); + double DistancePointEllipsoid(double e0, double e1, double e2, double y0, double y1, double y2, + double &x0, double &x1, double &x2); }; } // namespace LAMMPS_NS From 33a63e5cd312b3e9427752db37979078cd90b657 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 03:03:29 -0400 Subject: [PATCH 096/343] remove dead code to silence compiler warnings --- src/INTEL/pppm_disp_intel.cpp | 210 +++++++++++++++------------------- 1 file changed, 95 insertions(+), 115 deletions(-) diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index b748623d3d..7921dd157e 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -825,8 +825,6 @@ void PPPMDispIntel::make_rho_c(IntelBuffers * /*buffers*/) // (dx,dy,dz) = distance to "lower left" grid pt // (mx,my,mz) = global coords of moving stencil pt - //double *q = atom->q; - //double **x = atom->x; int nlocal = atom->nlocal; int nthr = comm->nthreads; @@ -847,7 +845,6 @@ void PPPMDispIntel::make_rho_c(IntelBuffers * /*buffers*/) const flt_t xi = delxinv; const flt_t yi = delyinv; const flt_t zi = delzinv; - const flt_t fshift = shift; const flt_t fshiftone = shiftone; const flt_t fdelvolinv = delvolinv; @@ -1011,7 +1008,6 @@ void PPPMDispIntel::make_rho_g(IntelBuffers * /*buffers*/) const flt_t xi = delxinv_6; const flt_t yi = delyinv_6; const flt_t zi = delzinv_6; - const flt_t fshift = shift_6; const flt_t fshiftone = shiftone_6; const flt_t fdelvolinv = delvolinv_6; @@ -1150,20 +1146,13 @@ void PPPMDispIntel::make_rho_a(IntelBuffers * /*buffers*/) { // clear 3d density array - memset(&(density_brick_a0[nzlo_out_6][nylo_out_6][nxlo_out_6]),0, - ngrid_6*sizeof(FFT_SCALAR)); - memset(&(density_brick_a1[nzlo_out_6][nylo_out_6][nxlo_out_6]),0, - ngrid_6*sizeof(FFT_SCALAR)); - memset(&(density_brick_a2[nzlo_out_6][nylo_out_6][nxlo_out_6]),0, - ngrid_6*sizeof(FFT_SCALAR)); - memset(&(density_brick_a3[nzlo_out_6][nylo_out_6][nxlo_out_6]),0, - ngrid_6*sizeof(FFT_SCALAR)); - memset(&(density_brick_a4[nzlo_out_6][nylo_out_6][nxlo_out_6]),0, - ngrid_6*sizeof(FFT_SCALAR)); - memset(&(density_brick_a5[nzlo_out_6][nylo_out_6][nxlo_out_6]),0, - ngrid_6*sizeof(FFT_SCALAR)); - memset(&(density_brick_a6[nzlo_out_6][nylo_out_6][nxlo_out_6]),0, - ngrid_6*sizeof(FFT_SCALAR)); + memset(&(density_brick_a0[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,ngrid_6*sizeof(FFT_SCALAR)); + memset(&(density_brick_a1[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,ngrid_6*sizeof(FFT_SCALAR)); + memset(&(density_brick_a2[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,ngrid_6*sizeof(FFT_SCALAR)); + memset(&(density_brick_a3[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,ngrid_6*sizeof(FFT_SCALAR)); + memset(&(density_brick_a4[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,ngrid_6*sizeof(FFT_SCALAR)); + memset(&(density_brick_a5[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,ngrid_6*sizeof(FFT_SCALAR)); + memset(&(density_brick_a6[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,ngrid_6*sizeof(FFT_SCALAR)); // loop over my charges, add their contribution to nearby grid points // (nx,ny,nz) = global coords of grid pt to "lower left" of charge @@ -1171,117 +1160,112 @@ void PPPMDispIntel::make_rho_a(IntelBuffers * /*buffers*/) // (mx,my,mz) = global coords of moving stencil pt int nlocal = atom->nlocal; + double **x = atom->x; - double **x = atom->x; + const flt_t lo0 = boxlo[0]; + const flt_t lo1 = boxlo[1]; + const flt_t lo2 = boxlo[2]; + const flt_t xi = delxinv_6; + const flt_t yi = delyinv_6; + const flt_t zi = delzinv_6; + const flt_t fshiftone = shiftone_6; + const flt_t fdelvolinv = delvolinv_6; - const int nix = nxhi_out_6 - nxlo_out_6 + 1; - const int niy = nyhi_out_6 - nylo_out_6 + 1; + for (int i = 0; i < nlocal; i++) { - const flt_t lo0 = boxlo[0]; - const flt_t lo1 = boxlo[1]; - const flt_t lo2 = boxlo[2]; - const flt_t xi = delxinv_6; - const flt_t yi = delyinv_6; - const flt_t zi = delzinv_6; - const flt_t fshift = shift_6; - const flt_t fshiftone = shiftone_6; - const flt_t fdelvolinv = delvolinv_6; + int nx = part2grid_6[i][0]; + int ny = part2grid_6[i][1]; + int nz = part2grid_6[i][2]; - for (int i = 0; i < nlocal; i++) { + int nxsum = nx + nlower_6; + int nysum = ny + nlower_6; + int nzsum = nz + nlower_6; - int nx = part2grid_6[i][0]; - int ny = part2grid_6[i][1]; - int nz = part2grid_6[i][2]; + FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi; + FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi; + FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi; - int nxsum = nx + nlower_6; - int nysum = ny + nlower_6; - int nzsum = nz + nlower_6; + _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; - FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi; - FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi; - FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi; - - _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0}; - - if (use_table) { - dx = dx*half_rho_scale + half_rho_scale_plus; - int idx = dx; - dy = dy*half_rho_scale + half_rho_scale_plus; - int idy = dy; - dz = dz*half_rho_scale + half_rho_scale_plus; - int idz = dz; - #if defined(LMP_SIMD_COMPILER) + if (use_table) { + dx = dx*half_rho_scale + half_rho_scale_plus; + int idx = dx; + dy = dy*half_rho_scale + half_rho_scale_plus; + int idy = dy; + dz = dz*half_rho_scale + half_rho_scale_plus; + int idz = dz; +#if defined(LMP_SIMD_COMPILER) #if defined(USE_OMP_SIMD) - #pragma omp simd +#pragma omp simd #else - #pragma simd +#pragma simd #endif - #endif - for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { - rho[0][k] = rho6_lookup[idx][k]; - rho[1][k] = rho6_lookup[idy][k]; - rho[2][k] = rho6_lookup[idz][k]; - } - } else { - #if defined(LMP_SIMD_COMPILER) -#if defined(USE_OMP_SIMD) - #pragma omp simd -#else - #pragma simd #endif - #endif - for (int k = nlower_6; k <= nupper_6; k++) { - FFT_SCALAR r1,r2,r3; - r1 = r2 = r3 = ZEROF; - - for (int l = order_6-1; l >= 0; l--) { - r1 = rho_coeff_6[l][k] + r1*dx; - r2 = rho_coeff_6[l][k] + r2*dy; - r3 = rho_coeff_6[l][k] + r3*dz; - } - rho[0][k-nlower_6] = r1; - rho[1][k-nlower_6] = r2; - rho[2][k-nlower_6] = r3; - } + for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) { + rho[0][k] = rho6_lookup[idx][k]; + rho[1][k] = rho6_lookup[idy][k]; + rho[2][k] = rho6_lookup[idz][k]; } - - const int type = atom->type[i]; - FFT_SCALAR z0 = fdelvolinv; - - #if defined(LMP_SIMD_COMPILER) - #pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) - #endif - for (int n = 0; n < order_6; n++) { - int mz = n + nzsum; - FFT_SCALAR y0 = z0*rho[2][n]; - #if defined(LMP_SIMD_COMPILER) - #pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) - #endif - for (int m = 0; m < order_6; m++) { - int my = m + nysum; - FFT_SCALAR x0 = y0*rho[1][m]; - #if defined(LMP_SIMD_COMPILER) + } else { +#if defined(LMP_SIMD_COMPILER) #if defined(USE_OMP_SIMD) - #pragma omp simd +#pragma omp simd #else - #pragma simd +#pragma simd #endif - #pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) - #endif - for (int l = 0; l < order; l++) { - int mx = l + nxsum; - FFT_SCALAR w = x0*rho[0][l]; - density_brick_a0[mz][my][mx] += w*B[7*type]; - density_brick_a1[mz][my][mx] += w*B[7*type+1]; - density_brick_a2[mz][my][mx] += w*B[7*type+2]; - density_brick_a3[mz][my][mx] += w*B[7*type+3]; - density_brick_a4[mz][my][mx] += w*B[7*type+4]; - density_brick_a5[mz][my][mx] += w*B[7*type+5]; - density_brick_a6[mz][my][mx] += w*B[7*type+6]; - } +#endif + for (int k = nlower_6; k <= nupper_6; k++) { + FFT_SCALAR r1,r2,r3; + r1 = r2 = r3 = ZEROF; + + for (int l = order_6-1; l >= 0; l--) { + r1 = rho_coeff_6[l][k] + r1*dx; + r2 = rho_coeff_6[l][k] + r2*dy; + r3 = rho_coeff_6[l][k] + r3*dz; + } + rho[0][k-nlower_6] = r1; + rho[1][k-nlower_6] = r2; + rho[2][k-nlower_6] = r3; + } + } + + const int type = atom->type[i]; + FFT_SCALAR z0 = fdelvolinv; + +#if defined(LMP_SIMD_COMPILER) +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#endif + for (int n = 0; n < order_6; n++) { + int mz = n + nzsum; + FFT_SCALAR y0 = z0*rho[2][n]; +#if defined(LMP_SIMD_COMPILER) +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#endif + for (int m = 0; m < order_6; m++) { + int my = m + nysum; + FFT_SCALAR x0 = y0*rho[1][m]; +#if defined(LMP_SIMD_COMPILER) +#if defined(USE_OMP_SIMD) +#pragma omp simd +#else +#pragma simd +#endif +#pragma loop_count min(2), max(INTEL_P3M_ALIGNED_MAXORDER), avg(7) +#endif + for (int l = 0; l < order; l++) { + int mx = l + nxsum; + FFT_SCALAR w = x0*rho[0][l]; + density_brick_a0[mz][my][mx] += w*B[7*type]; + density_brick_a1[mz][my][mx] += w*B[7*type+1]; + density_brick_a2[mz][my][mx] += w*B[7*type+2]; + density_brick_a3[mz][my][mx] += w*B[7*type+3]; + density_brick_a4[mz][my][mx] += w*B[7*type+4]; + density_brick_a5[mz][my][mx] += w*B[7*type+5]; + density_brick_a6[mz][my][mx] += w*B[7*type+6]; } } } + } } /* ---------------------------------------------------------------------- @@ -1310,7 +1294,6 @@ void PPPMDispIntel::make_rho_none(IntelBuffers * /*buffers*/) shared(nthr, nlocal, global_density) if (!_use_lrt) #endif { - int type; double **x = atom->x; const int nix = nxhi_out_6 - nxlo_out_6 + 1; @@ -1322,7 +1305,6 @@ void PPPMDispIntel::make_rho_none(IntelBuffers * /*buffers*/) const flt_t xi = delxinv_6; const flt_t yi = delyinv_6; const flt_t zi = delzinv_6; - const flt_t fshift = shift_6; const flt_t fshiftone = shiftone_6; const flt_t fdelvolinv = delvolinv_6; @@ -1391,7 +1373,6 @@ void PPPMDispIntel::make_rho_none(IntelBuffers * /*buffers*/) } } - type = atom->type[i]; FFT_SCALAR z0 = fdelvolinv; #if defined(LMP_SIMD_COMPILER) @@ -1416,7 +1397,6 @@ void PPPMDispIntel::make_rho_none(IntelBuffers * /*buffers*/) #endif for (int l = 0; l < order; l++) { int mzyx = l + mzy; - FFT_SCALAR w0 = x0*rho[0][l]; for (int k = 0; k < nsplit; k++) my_density[mzyx + k*ngrid_6] += x0*rho[0][l]; } From cfc4dcea3df63bccf5f9f34ededb427f5419e163 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 07:34:23 -0400 Subject: [PATCH 097/343] must quote keyword data to avoid issues parsing the YAML data --- src/thermo.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index 0a810662ca..257c2b78ce 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -335,10 +335,8 @@ void Thermo::header() hdr += fmt::format("{:^14} ", head); else if ((vtype[i] == INT) || (vtype[i] == BIGINT)) hdr += fmt::format("{:^11} ", head); - } else if (lineflag == YAMLLINE) { - hdr += keyword[i]; - hdr += ", "; - } + } else if (lineflag == YAMLLINE) + hdr += fmt::format("'{}', ", head); } if (lineflag == YAMLLINE) hdr += "]\ndata:"; From 09ed718c14c80e79ade572660cc2080ea0d9bb73 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 07:35:08 -0400 Subject: [PATCH 098/343] add example to plot thermo data with pandas+matplotlib --- doc/src/Howto_structured_data.rst | 58 +++++++++++++++++++++++++++++-- 1 file changed, 55 insertions(+), 3 deletions(-) diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index b320e87279..df8e6de0f6 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -55,6 +55,9 @@ JSON YAML format thermo_style output =============================== +Extracting data from log file +----------------------------- + .. versionadded:: 24Mar2022 LAMMPS supports the thermo style "yaml" and for "custom" style @@ -66,7 +69,7 @@ the following style: .. code-block:: yaml --- - keywords: [Step, Temp, E_pair, E_mol, TotEng, Press, ] + keywords: ['Step', 'Temp', 'E_pair', 'E_mol', 'TotEng', 'Press', ] data: - [100, 0.757453103239935, -5.7585054860159, 0, -4.62236133677021, 0.207261053624721, ] - [110, 0.759322359337036, -5.7614668389562, 0, -4.62251889318624, 0.194314975399602, ] @@ -80,9 +83,9 @@ This data can be extracted and parsed from a log file using python with: import re, yaml try: - from yaml import CSafeLoader as Loader, CSafeDumper as Dumper + from yaml import CSafeLoader as Loader except ImportError: - from yaml import SafeLoader as Loader, SafeDumper as Dumper + from yaml import SafeLoader as Loader docs = "" with open("log.lammps") as f: @@ -109,6 +112,55 @@ of that run: Number of runs: 2 TotEng = -4.62140097780047 +Processing/plotting extracted data with Pandas +---------------------------------------------- + +.. figure:: JPG/thermo_bondeng.png + :figwidth: 33% + :align: right + +After extracting the YAML format data and parsing it, it can be easily +imported for further processing with the `pandas +`_ and `matplotlib +`_ Python modules. The JSON format parser in +*pandas* can also process data imported from YAML files. Because of the +organization of the data in the YAML format thermo output, it needs to +be told to process only the 'data' part of the imported data and +*normalize* it, and then one needs to set the column names from the +'keywords' entry later. The following example Python script code +demonstrates this, and creates the image shown on the right of a simple +plot of various bonded energy contributions versus the timestep from a +run of the 'peptide' example input after changing the :doc:`thermo style +` to 'yaml'. The properties to be used for x and y values +can be conveniently selected through the keywords. Please note that +those keywords can be changed to custom strings with the +:doc:`thermo_modify colname ` command. + +.. code-block:: python + + import re, yaml + import pandas as pd + import matplotlib.pyplot as plt + + try: + from yaml import CSafeLoader as Loader + except ImportError: + from yaml import SafeLoader as Loader + + docs = "" + with open("log.lammps") as f: + for line in f: + m = re.search(r"^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)", line) + if m: docs += m.group(0) + '\n' + + thermo = list(yaml.load_all(docs, Loader=Loader)) + + df = pd.json_normalize(thermo[0],'data') + df.columns = thermo[0]['keywords'] + fig = df.plot(x='Step', y=['E_bond', 'E_angle', 'E_dihed', 'E_impro']) + plt.savefig('thermo_bondeng.png') + + Writing continuous data during a simulation =========================================== From 2f71c96bde9617178f508464e60093620a57413f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 07:46:47 -0400 Subject: [PATCH 099/343] add yaml format output for mode scalar --- src/fix_ave_time.cpp | 66 ++++++++++++++++++++++++++++++++++++-------- src/fix_ave_time.h | 8 +++++- 2 files changed, 62 insertions(+), 12 deletions(-) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 660d8c155d..481611a3cc 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -83,6 +83,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : int expand = 0; char **earg; nvalues = utils::expand_args(FLERR,nvalues,&arg[6],mode,earg,lmp); + keyword.resize(nvalues); + key2col.clear(); if (earg != &arg[6]) expand = 1; arg = earg; @@ -98,6 +100,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : for (int i = 0; i < nvalues; i++) { ArgInfo argi(arg[i]); + keyword[i] = arg[i]; + key2col[arg[i]] = i; if ((argi.get_type() == ArgInfo::NONE) || (argi.get_type() == ArgInfo::UNKNOWN) @@ -269,9 +273,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : for (int i = 0; i < nvalues; i++) fprintf(fp," %s",earg[i]); fprintf(fp,"\n"); } - if (ferror(fp)) - error->one(FLERR,"Error writing file header"); - + if (yaml_flag) fputs("---\n",fp); + if (ferror(fp)) error->one(FLERR,"Error writing file header: {}", utils::getsyserror()); filepos = platform::ftell(fp); } @@ -456,8 +459,10 @@ FixAveTime::~FixAveTime() delete[] extlist; - if (fp && me == 0) fclose(fp); - + if (fp && me == 0) { + if (yaml_flag) fputs("...\n", fp); + fclose(fp); + } memory->destroy(column); delete[] vector; @@ -669,11 +674,22 @@ void FixAveTime::invoke_scalar(bigint ntimestep) if (fp && me == 0) { clearerr(fp); if (overwrite) platform::fseek(fp,filepos); - fmt::print(fp,"{}",ntimestep); - for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm); - fprintf(fp,"\n"); - if (ferror(fp)) error->one(FLERR,"Error writing out time averaged data"); - + if (yaml_flag) { + if (!yaml_header || overwrite) { + yaml_header = true; + fputs("keywords: ['Step', ", fp); + for (auto k : keyword) fmt::print(fp, "'{}', ", k); + fputs("]\ndata:\n", fp); + } + fmt::print(fp, " - [{}, ", ntimestep); + for (i = 0; i < nvalues; i++) fmt::print(fp,"{}, ",vector_total[i]/norm); + fputs("]\n", fp); + } else { + fmt::print(fp,"{}",ntimestep); + for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm); + fprintf(fp,"\n"); + if (ferror(fp)) error->one(FLERR,"Error writing out time averaged data"); + } fflush(fp); if (overwrite) { @@ -994,6 +1010,34 @@ double FixAveTime::compute_array(int i, int j) return 0.0; } +/* ---------------------------------------------------------------------- + modify settings +------------------------------------------------------------------------- */ + +int FixAveTime::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0], "colname") == 0) { + if (narg < 3) utils::missing_cmd_args(FLERR, "fix_modify colname", error); + int icol = -1; + if (utils::is_integer(arg[1])) { + icol = utils::inumeric(FLERR, arg[1], false, lmp); + if (icol < 0) icol = keyword.size() + icol + 1; + icol--; + } else { + try { + icol = key2col.at(arg[1]); + } catch (std::out_of_range &) { + icol = -1; + } + } + if ((icol < 0) || (icol >= (int) keyword.size())) + error->all(FLERR, "Thermo_modify colname column {} invalid", arg[1]); + keyword[icol] = arg[2]; + return 3; + } + return 0; +} + /* ---------------------------------------------------------------------- parse optional args ------------------------------------------------------------------------- */ @@ -1009,7 +1053,7 @@ void FixAveTime::options(int iarg, int narg, char **arg) noff = 0; offlist = nullptr; overwrite = 0; - yaml_flag = false; + yaml_flag = yaml_header = false; format_user = nullptr; format = (char *) " %g"; title1 = nullptr; diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index dda548b646..55df82c1f7 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -22,6 +22,8 @@ FixStyle(ave/time,FixAveTime); #include "fix.h" +#include + namespace LAMMPS_NS { class FixAveTime : public Fix { @@ -32,6 +34,7 @@ class FixAveTime : public Fix { void init() override; void setup(int) override; void end_of_step() override; + int modify_param(int, char **) override; double compute_scalar() override; double compute_vector(int) override; double compute_array(int, int) override; @@ -48,7 +51,7 @@ class FixAveTime : public Fix { int any_variable_length; int all_variable_length; int lockforever; - bool yaml_flag; + bool yaml_flag, yaml_header; int ave, nwindow, startstep, mode; int noff, overwrite; @@ -57,6 +60,9 @@ class FixAveTime : public Fix { char *title1, *title2, *title3; bigint filepos; + std::map key2col; + std::vector keyword; + int norm, iwindow, window_limit; double *vector; double *vector_total; From eb5d867adf67c312235c87223c43c026d9392725 Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Thu, 28 Apr 2022 13:45:57 +0000 Subject: [PATCH 100/343] Improve erfc --- src/ELECTRODE/electrode_math.h | 58 ++++++++++++++++++++++++++++ src/ELECTRODE/electrode_matrix.cpp | 24 ++---------- src/ELECTRODE/electrode_matrix.h | 4 ++ src/ELECTRODE/electrode_vector.cpp | 21 ++-------- src/ELECTRODE/electrode_vector.h | 8 ++-- src/ELECTRODE/fix_electrode_conp.cpp | 10 ++--- src/ELECTRODE/slab_2d.h | 5 +++ src/ELECTRODE/slab_dipole.h | 5 +++ src/ELECTRODE/wire_dipole.h | 5 +++ 9 files changed, 92 insertions(+), 48 deletions(-) create mode 100644 src/ELECTRODE/electrode_math.h diff --git a/src/ELECTRODE/electrode_math.h b/src/ELECTRODE/electrode_math.h new file mode 100644 index 0000000000..5f51c8ae18 --- /dev/null +++ b/src/ELECTRODE/electrode_math.h @@ -0,0 +1,58 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) +------------------------------------------------------------------------- */ + +#ifndef LMP_ELECTRODE_MATH_H +#define LMP_ELECTRODE_MATH_H + +#include "math_const.h" + +namespace LAMMPS_NS { + +namespace ElectrodeMath { + static constexpr double EWALD_P = 0.3275911; + static constexpr double A1 = 0.254829592; + static constexpr double A2 = -0.284496736; + static constexpr double A3 = 1.421413741; + static constexpr double A4 = -1.453152027; + static constexpr double A5 = 1.061405429; + static constexpr double ERFCMAX = 5.8; // erfc(ERFCMAX) < machine epsilon(double) + + static double safe_erfc(double x) + { + if (x > ERFCMAX) return 0.; + double expm2 = exp(-x * x); + double t = 1.0 / (1.0 + EWALD_P * x); + return t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; + } + + static double safe_derfcr(double x, double &erfc) + { + if (x > ERFCMAX) { + erfc = 0.; + return 0.; + } + double x2 = x * x; + double expm2 = exp(-x2); + double t = 1.0 / (1.0 + EWALD_P * x); + erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; + return -erfc - 2 * expm2 * x / MathConst::MY_PIS; + } +} // namespace ElectrodeMath + +} // namespace LAMMPS_NS + +#endif diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 39e845989e..475c1e3e3e 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -20,6 +20,7 @@ #include "atom.h" #include "comm.h" #include "electrode_kspace.h" +#include "electrode_math.h" #include "error.h" #include "force.h" #include "group.h" @@ -31,14 +32,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -#define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - /* ---------------------------------------------------------------------- */ ElectrodeMatrix::ElectrodeMatrix(LAMMPS *lmp, int electrode_group, double eta) : Pointers(lmp) @@ -157,19 +150,8 @@ void ElectrodeMatrix::pair_contribution(double **array) r = sqrt(rsq); rinv = 1.0 / r; aij = rinv; - - grij = g_ewald * r; - expm2 = exp(-grij * grij); - t = 1.0 / (1.0 + EWALD_P * grij); - erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; - aij *= erfc; - - etarij = etaij * r; - expm2 = exp(-etarij * etarij); - t = 1.0 / (1.0 + EWALD_P * etarij); - erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; - aij -= erfc * rinv; - + aij *= ElectrodeMath::safe_erfc(g_ewald * r); + aij -= ElectrodeMath::safe_erfc(etaij * r) * rinv; // newton on or off? if (!(newton_pair || j < nlocal)) aij *= 0.5; bigint jpos = tag_to_iele[tag[j]]; diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index b28b6d5fcf..adca337b01 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -15,6 +15,9 @@ Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) ------------------------------------------------------------------------- */ +#ifndef LMP_ELECTRODE_MATRIX_H +#define LMP_ELECTRODE_MATRIX_H + #include "pointers.h" #include @@ -53,3 +56,4 @@ class ElectrodeMatrix : protected Pointers { } // namespace LAMMPS_NS +#endif diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index 9463e134af..c09bb19bb2 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -20,6 +20,7 @@ #include "atom.h" #include "comm.h" #include "electrode_kspace.h" +#include "electrode_math.h" #include "error.h" #include "force.h" #include "group.h" @@ -29,13 +30,6 @@ using namespace LAMMPS_NS; -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int sensor_group, int source_group, double eta, bool invert_source) : Pointers(lmp) @@ -146,8 +140,8 @@ void ElectrodeVector::pair_contribution(double *vector) double const r = sqrt(rsq); double const rinv = 1.0 / r; double aij = rinv; - aij *= calc_erfc(g_ewald * r); - aij -= calc_erfc(eta * r) * rinv; + aij *= ElectrodeMath::safe_erfc(g_ewald * r); + aij -= ElectrodeMath::safe_erfc(eta * r) * rinv; if (i_in_sensor) { vector[i] += aij * q[j]; } else if (j_in_sensor) { @@ -156,12 +150,3 @@ void ElectrodeVector::pair_contribution(double *vector) } } } - -/* ---------------------------------------------------------------------- */ - -double ElectrodeVector::calc_erfc(double x) -{ - double expm2 = exp(-x * x); - double t = 1.0 / (1.0 + EWALD_P * x); - return t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; -} diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h index 51b31fa8ff..f4cf533fe5 100644 --- a/src/ELECTRODE/electrode_vector.h +++ b/src/ELECTRODE/electrode_vector.h @@ -15,9 +15,10 @@ Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) ------------------------------------------------------------------------- */ -#include "pointers.h" +#ifndef LMP_ELECTRODE_VECTOR_H +#define LMP_ELECTRODE_VECTOR_H -#include +#include "pointers.h" namespace LAMMPS_NS { @@ -40,7 +41,6 @@ class ElectrodeVector : protected Pointers { class ElectrodeKSpace *electrode_kspace; void pair_contribution(double *); - double calc_erfc(double); double kspace_time_total; double pair_time_total; @@ -51,3 +51,5 @@ class ElectrodeVector : protected Pointers { }; } // namespace LAMMPS_NS + +#endif diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index be03d50f91..5ac28cd121 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -23,6 +23,7 @@ #include "domain.h" #include "electrode_accel_interface.h" #include "electrode_matrix.h" +#include "electrode_math.h" #include "electrode_vector.h" #include "error.h" #include "force.h" @@ -1017,16 +1018,13 @@ double FixElectrodeConp::gausscorr(int eflag, bool fflag) if (rsq < force->pair->cutsq[itype][jtype]) { double r2inv = 1.0 / rsq; - double r = sqrt(rsq); - double eta_r_ij = eta_ij * r; - double expm2 = exp(-eta_r_ij * eta_r_ij); - double erfc_etar = erfc(eta_r_ij); + double erfc_etar = 0.; + double derfcr = ElectrodeMath::safe_derfcr(eta_ij * r, erfc_etar); double prefactor = qqrd2e * qtmp * q[j] / r; energy_sr -= prefactor * erfc_etar; - double forcecoul = prefactor * (erfc_etar + 2 / MY_PIS * eta_r_ij * expm2); - double fpair = -forcecoul * r2inv; + double fpair = prefactor * derfcr * r2inv; if (fflag) { f[i][0] += delx * fpair; f[i][1] += dely * fpair; diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h index 1d8a72b74e..de5b56e501 100644 --- a/src/ELECTRODE/slab_2d.h +++ b/src/ELECTRODE/slab_2d.h @@ -15,6 +15,9 @@ Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) ------------------------------------------------------------------------- */ +#ifndef LMP_SLAB_2D_H +#define LMP_SLAB_2D_H + #include "boundary_correction.h" namespace LAMMPS_NS { @@ -27,4 +30,6 @@ class Slab2d : public BoundaryCorrection { void compute_corr(double, int, int, double &, double *) override; void setup(double); }; + } // namespace LAMMPS_NS +#endif diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h index 572f1393e7..0894c4de48 100644 --- a/src/ELECTRODE/slab_dipole.h +++ b/src/ELECTRODE/slab_dipole.h @@ -15,6 +15,9 @@ Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) ------------------------------------------------------------------------- */ +#ifndef LMP_SLAB_DIPOLE_H +#define LMP_SLAB_DIPOLE_H + #include "boundary_correction.h" namespace LAMMPS_NS { @@ -27,4 +30,6 @@ class SlabDipole : public BoundaryCorrection { void compute_corr(double, int, int, double &, double *); void setup(double); }; + } // namespace LAMMPS_NS +#endif diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h index 2e83ea3fd1..838b366515 100644 --- a/src/ELECTRODE/wire_dipole.h +++ b/src/ELECTRODE/wire_dipole.h @@ -15,6 +15,9 @@ Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH) ------------------------------------------------------------------------- */ +#ifndef LMP_WIRE_DIPOLE_H +#define LMP_WIRE_DIPOLE_H + #include "boundary_correction.h" namespace LAMMPS_NS { @@ -27,4 +30,6 @@ class WireDipole : public BoundaryCorrection { void compute_corr(double, int, int, double &, double *); void setup(double); }; + } // namespace LAMMPS_NS +#endif From 04b46a9ce8955000df9a5ee3e033f24dc77db729 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 14:33:15 -0400 Subject: [PATCH 101/343] implement yaml output for mode vector --- src/fix_ave_time.cpp | 33 ++++++++++++++++++++++++++++----- 1 file changed, 28 insertions(+), 5 deletions(-) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 481611a3cc..51e201000c 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -896,11 +896,34 @@ void FixAveTime::invoke_vector(bigint ntimestep) if (fp && me == 0) { if (overwrite) platform::fseek(fp,filepos); - fmt::print(fp,"{} {}\n",ntimestep,nrows); - for (i = 0; i < nrows; i++) { - fprintf(fp,"%d",i+1); - for (j = 0; j < nvalues; j++) fprintf(fp,format,array_total[i][j]/norm); - fprintf(fp,"\n"); + if (yaml_flag) { + if (!yaml_header || overwrite) { + yaml_header = true; + fputs("keywords:\n - Step\n", fp); + bool first = true; + for (auto k : keyword) { + if (first) { + first = false; + fmt::print(fp, " - - '{}'\n", k); + } else fmt::print(fp, " - '{}'\n", k); + } + fputs("data:\n", fp); + } + fmt::print(fp, " {}:\n", ntimestep); + for (i = 0; i < nvalues; i++) { + for (j = 0; j < nrows; j++) { + if (j == 0) fputs(" - - ", fp); + else fputs(" - ", fp); + fmt::print(fp,"{}\n",array_total[j][i]/norm); + } + } + } else { + fmt::print(fp,"{} {}\n",ntimestep,nrows); + for (i = 0; i < nrows; i++) { + fprintf(fp,"%d",i+1); + for (j = 0; j < nvalues; j++) fprintf(fp,format,array_total[i][j]/norm); + fprintf(fp,"\n"); + } } fflush(fp); if (overwrite) { From f09556018be705ab59a0acab18cede0c825fe0f2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 14:47:53 -0400 Subject: [PATCH 102/343] fix bugs reported by @jibril-b-coulibaly --- lib/gpu/lal_device.cpp | 4 ++-- src/GRANULAR/pair_granular.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 7bf2caaa74..b8bca4f0fd 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -201,9 +201,9 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu, unsigned best_cus = gpu->cus(0); bool type_match = (gpu->device_type(0) == type); for (int i = 1; i < gpu->num_devices(); i++) { - if (type_match && gpu->device_type(i)!=type) + if (type_match && (gpu->device_type(i) != type)) continue; - if (type_match && gpu->device_type(i) == type) { + if (!type_match && (gpu->device_type(i) == type)) { type_match = true; best_cus = gpu->cus(i); best_device = i; diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index a8e47bb9fc..1039067ac7 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -188,7 +188,7 @@ void PairGranular::compute(int eflag, int vflag) double *history,*allhistory,**firsthistory; bool touchflag = false; - const bool historyupdate = update->setupflag != 0; + const bool historyupdate = update->setupflag == 0; ev_init(eflag,vflag); From f25b60fded7871b0d45a9b037577beb8792e9d2a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 16:02:45 -0400 Subject: [PATCH 103/343] simplify pandas processing. add missing image with plot --- doc/src/Howto_structured_data.rst | 30 ++++++++++++++---------------- doc/src/JPG/thermo_bondeng.png | Bin 0 -> 32598 bytes 2 files changed, 14 insertions(+), 16 deletions(-) create mode 100644 doc/src/JPG/thermo_bondeng.png diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index df8e6de0f6..6b45f945c5 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -122,19 +122,18 @@ Processing/plotting extracted data with Pandas After extracting the YAML format data and parsing it, it can be easily imported for further processing with the `pandas `_ and `matplotlib -`_ Python modules. The JSON format parser in -*pandas* can also process data imported from YAML files. Because of the -organization of the data in the YAML format thermo output, it needs to -be told to process only the 'data' part of the imported data and -*normalize* it, and then one needs to set the column names from the -'keywords' entry later. The following example Python script code -demonstrates this, and creates the image shown on the right of a simple -plot of various bonded energy contributions versus the timestep from a -run of the 'peptide' example input after changing the :doc:`thermo style -` to 'yaml'. The properties to be used for x and y values -can be conveniently selected through the keywords. Please note that -those keywords can be changed to custom strings with the -:doc:`thermo_modify colname ` command. +`_ Python modules. Because of the organization +of the data in the YAML format thermo output, it needs to be told to +process only the 'data' part of the imported data to create a pandas +dataframe, and one needs to set the column names from the 'keywords' +entry. The following Python script code example demonstrates this, and +creates the image shown on the right of a simple plot of various bonded +energy contributions versus the timestep from a run of the 'peptide' +example input after changing the :doc:`thermo style ` to +'yaml'. The properties to be used for x and y values can be +conveniently selected through the keywords. Please note that those +keywords can be changed to custom strings with the :doc:`thermo_modify +colname ` command. .. code-block:: python @@ -155,9 +154,8 @@ those keywords can be changed to custom strings with the thermo = list(yaml.load_all(docs, Loader=Loader)) - df = pd.json_normalize(thermo[0],'data') - df.columns = thermo[0]['keywords'] - fig = df.plot(x='Step', y=['E_bond', 'E_angle', 'E_dihed', 'E_impro']) + df = pd.DataFrame(data=thermo[0]['data'], columns=thermo[0]['keywords']) + fig = df.plot(x='Step', y=['E_bond', 'E_angle', 'E_dihed', 'E_impro'], ylabel='Energy in kcal/mol') plt.savefig('thermo_bondeng.png') diff --git a/doc/src/JPG/thermo_bondeng.png b/doc/src/JPG/thermo_bondeng.png new file mode 100644 index 0000000000000000000000000000000000000000..28ac9d26cc4c66c10e7e562bdca701fc2841175a GIT binary patch literal 32598 zcma&ObyQYu*Ds2MbazNgOG~$uv`9%xqjaZW&>*373WA7~bc501G}IKZF(@z)5D>5*E6QpjARr1NAl&(eh6q3L(%(OW z{~%jSt4bpvltyD-nxeqJW!>cT+@3mGxp|tpSR&}@(0W+9xV~_7pylJ_;WmBn(%s(7 zQT~M&yPSg!t)mq!FE_Uk4=;}ZEz1iBH%pfn_H?Z5@+$VGuC@;*bSn@LXb~REN^5zg zZO%N?GSE#CylnpWOorA9&n)4mid6+q2VYpaP*~|wWc)X!M#op9qqaxusZDE@=h@>u zswF$w&Fc+oJ|p>Bxr>o%xoO{os23-gUjHPUdW{-L{@{nz-S>*9*mLbarRU`anE_2A16054n_B zWzgt;M*J@yoxXASvE(e0?ogdNfLm%sD1+wxx_5bT&x=0RW^F`fZE1GREkoG#OH)(E z?e}ETdzaa`xaR6TcZQ{jl^FaTs_UDYnu?2~#(HT3V`Bcf)ULy^u`%OtGHe~JnHM;) za&UH8WKey*(R{s8mM#moAl)^zYobTjY#_IH#@PyLz{83{0g-Z;R0#xSoeO{=oJ zKgE|pd*=B6aqItoKVm-|+hf>BCH-<|f;mg+HNV*4d%D2Wd$~mDtc2n=S5%J#W2-2i zq0){Z*GUKB-N2e#Ugq!7bQ=h4Hz;eqJVWpPNzSW@Ppf>I zQb5}yrPyQmIS`R0V0cBwu%$Q^G|dn?i}s9&jNQl9=?oXICq@qghih<)F|be!&UeV< zGqf*!zK)+7@m3Ho9tDTg`HbcIJ{e}@dpuU!I65ZMdE~mHz!+kAR=KyS_C$iwt-JT) zoLRh(!gA;L@4W6+Fk=m$>xjHJvqGnteK<(I8pDi{7xRkJh^i2u zIOGeBuh}D=KE)WzlB$TuTjYw=Bwp=o~T*HW?m43rnuz?sIk~iHP-B zHsQg4_f{}Q@A&UiB}8;h&rho>F$#-gf;Jb3|9%qNv;X(^Xt{NH?%=rKNXoajnaL_y zh{1P$kbd4$p1x$a`^^4ZN2co=gzTHD?`CGL2VFk+!|@YubiYZDMRbWHlD@N57}~o> z^@X^GgU-So*7}FO22X4mws(nCkwK{~`%=sWZ<$HpD=J-y><5JC=yI@ipO`KN&xOxl z;+Ny2I2QVe8+-9$7%RvV!;dfN?2{E0yRwwr2!yJ5rZ4YqG1Ep%Uyr~_(`iPxWVXJL zQ^)4Kxr0bfp!_rU_Jr7QLMbxJx?hXuJP2LFkrgv|J(v4ILWXVsKCjvf*>fAe-F<|X z6WWgyQl-Mkh&&idgN_`HdG+2#7-IuZKrCdFl+GY5JgnX6Op!wxR`Sp5jDwnU{0@hU zy`{;^!PTUZnTtqzfVDX?*Q5VKEJI$ZH z7%RHj=epUCzB!F{sJ>_mBRtujF$g-2kt&N`7;~<;xwp?k)PPeIz{W(vS8us!i$GeG z`T1(+yL#cQE_0w*)2JfryPvyD(UMHe%!!GK2WNf=I3Y`8MFvW_E^w;Hj~};hJv|+_VQk~5&X6eA$~j)VkXm!jvuzYojObk=lTOvuA)8}9G7!^*xs+~mjdV^qpNwwdi$)i* z>uB=Q&aSYks;aV5n}uj>Y^*cu6f;2?M*noCUxCG^sOg=?ciFdSWvs#oN3yVtFWY}``OXV+P-pt ziHUhOuPESM)*MT}bg^U&e(F%B+nNJxlp_N`~xrLw9jL)=$~Ej}tTlKxQ8CUeL1fYj!3Qh8S8))HEIbOPc9( zQCT*kCKPR%PpNV;N$1C7loWSDUlm3mN!y}Z-`{bku}j6%Wv8VhyJc2>4@g;9~`V?thQy9uHtejp9uq={)~ZkAlq^vKdO5ai9%FAPG05R6|zbXRLW4_ZCxW>pDUHoCbcoy5*Y9}Z#c%t-F*TXL{!=(j1@v| zZ?f22Z1&2`uMJ(eoU2`Vc36IWtFYFrl_hF4sH`%=~2sOuJgo9~36 z1Un90(#i7XY$B)=ty;y-Th)flV%pr0bSUE~#a@$pEUkL-<|kMuxaaPo@@=6~u=!t+OO zx%8QGks~~N8BJs43tNWG;xsMfRLO^qm+jiyz6j!fq--E2j9A!@)p(m-{c~dQDN+^z zB5U^H8wV0}ijj}2j&B!`eSWnrOSz!H`g%{XZ6UTUOS8PwsM7l2J>w)y9jjTco`@zO z`h}S^FcZlb*Q-S#Ps(-lr79uM8DI`>GV9#gXLxMhc zf?+sxbaE>N9sn}%O7(=D3CC?)cf7P51(#b*-&ww671fOLEi5Ky-^q#Yfy8{vt9XXy9Ymm zVD)Yh-ZP>y+!oW0N_D3r^U%17-Ai6eeTxTsK0Kq*+pgSx5%s!s*b3L|gF6b-Uk0h! z&{*R%|K{IrB#IAbpc5pcR#=xWiW;B8C9&=`axCJDdb$|ox@T=SX;xT<(iiA%Hwby; 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} fmt::print(fp, " {}:\n", ntimestep); - for (i = 0; i < nvalues; i++) { - for (j = 0; j < nrows; j++) { + for (i = 0; i < nrows; i++) { + for (j = 0; j < nvalues; j++) { if (j == 0) fputs(" - - ", fp); else fputs(" - ", fp); - fmt::print(fp,"{}\n",array_total[j][i]/norm); + fmt::print(fp,"{}\n",array_total[i][j]/norm); } } } else { From a3e0e1a6ebc3956364c72c23e793e58e9f843ab3 Mon Sep 17 00:00:00 2001 From: megmcca <90424440+megmcca@users.noreply.github.com> Date: Thu, 28 Apr 2022 15:57:53 -0600 Subject: [PATCH 105/343] fixed multielement assignment error --- src/ML-SNAP/pair_snap.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 6dcdaa67e9..089f594fff 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -701,15 +701,15 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) int iword = 1; if (keywd == "sinner") { - keyval = words[iword]; for (int ielem = 0; ielem < nelements; ielem++) { + keyval = words[iword]; sinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); iword++; } sinnerflag = 1; } else if (keywd == "dinner") { - keyval = words[iword]; for (int ielem = 0; ielem < nelements; ielem++) { + keyval = words[iword]; dinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); iword++; } From bf8f5e2f875c2b07f31952f7f67c46488e5967b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 18:08:59 -0400 Subject: [PATCH 106/343] more compact output --- src/fix_ave_time.cpp | 20 ++++++-------------- 1 file changed, 6 insertions(+), 14 deletions(-) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 60e72b6640..010170e149 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -899,23 +899,15 @@ void FixAveTime::invoke_vector(bigint ntimestep) if (yaml_flag) { if (!yaml_header || overwrite) { yaml_header = true; - fputs("keywords:\n - Step\n", fp); - bool first = true; - for (auto k : keyword) { - if (first) { - first = false; - fmt::print(fp, " - - '{}'\n", k); - } else fmt::print(fp, " - '{}'\n", k); - } - fputs("data:\n", fp); + fputs("keywords: [", fp); + for (auto k : keyword) fmt::print(fp, "'{}', ", k); + fputs("]\ndata:\n", fp); } fmt::print(fp, " {}:\n", ntimestep); for (i = 0; i < nrows; i++) { - for (j = 0; j < nvalues; j++) { - if (j == 0) fputs(" - - ", fp); - else fputs(" - ", fp); - fmt::print(fp,"{}\n",array_total[i][j]/norm); - } + fputs(" - [", fp); + for (j = 0; j < nvalues; j++) fmt::print(fp,"{}, ",array_total[i][j]/norm); + fputs("]\n", fp); } } else { fmt::print(fp,"{} {}\n",ntimestep,nrows); From 7d9cdc7ec499dd959273e323efeda86a3380930b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Apr 2022 18:34:49 -0400 Subject: [PATCH 107/343] update documentation. more examples. document fix_modify options --- doc/src/Howto_structured_data.rst | 59 +++++++++++++++++++-- doc/src/fix_ave_time.rst | 20 ++++--- doc/src/fix_modify.rst | 25 ++++++++- doc/utils/sphinx-config/false_positives.txt | 1 + 4 files changed, 92 insertions(+), 13 deletions(-) diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index 6b45f945c5..deadb72fc7 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -112,20 +112,28 @@ of that run: Number of runs: 2 TotEng = -4.62140097780047 -Processing/plotting extracted data with Pandas ----------------------------------------------- +.. versionadded:: 4May2022 + +YAML format output has been added to multiple commands in LAMMPS, +for example :doc:`dump yaml ` or :doc:`fix ave/time ` +Depending on the kind of data being written, organization of the data +or the specific syntax used may change, but the principles are very +similar and all files should be readable with a suitable YAML parser. + +Processing scalar data with Pandas +---------------------------------- .. figure:: JPG/thermo_bondeng.png :figwidth: 33% :align: right -After extracting the YAML format data and parsing it, it can be easily -imported for further processing with the `pandas +After reading and parsing the YAML format data, it can be easily +imported for further processing and visualization with the `pandas `_ and `matplotlib `_ Python modules. Because of the organization of the data in the YAML format thermo output, it needs to be told to process only the 'data' part of the imported data to create a pandas -dataframe, and one needs to set the column names from the 'keywords' +data frame, and one needs to set the column names from the 'keywords' entry. The following Python script code example demonstrates this, and creates the image shown on the right of a simple plot of various bonded energy contributions versus the timestep from a run of the 'peptide' @@ -158,6 +166,47 @@ colname ` command. fig = df.plot(x='Step', y=['E_bond', 'E_angle', 'E_dihed', 'E_impro'], ylabel='Energy in kcal/mol') plt.savefig('thermo_bondeng.png') +Processing vector data with Pandas +---------------------------------- + +Global *vector* data as produced by :doc:`fix ave/time ` +uses a slightly different organization of the data. You still have the +dictionary keys 'keywords' and 'data' for the column headers and the +data. But the data is a dictionary indexed by the time step and for +each step there are multiple rows of values each with a list of the +averaged properties. This requires a slightly different processing, +since the entire data cannot be directly imported into a single pandas +DataFrame class instance. The following Python script example +demonstrates how to read such data. The result will combine the data +for the different steps into one large "multi-index" table. The pandas +IndexSlice class can then be used to select data from this combined data +frame. + +.. code-block:: python + + import re, yaml + import pandas as pd + + try: + from yaml import CSafeLoader as Loader + except ImportError: + from yaml import SafeLoader as Loader + + with open("ave.yaml") as f: + ave = yaml.load(docs, Loader=Loader) + + keys = ave['keywords'] + df = {} + for k in ave['data'].keys(): + df[k] = pd.DataFrame(data=ave['data'][k], columns=keys) + + # create multi-index data frame + df = pd.concat(df) + + # output only the first 3 value for steps 200 to 300 of the column Pressure + idx = pd.IndexSlice + print(df['Pressure'].loc[idx[200:300, 0:2]]) + Writing continuous data during a simulation =========================================== diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index dfa385ea46..4b25e7c174 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -258,10 +258,16 @@ each input value specified in the fix ave/time command. For *mode* = scalar, this means a single line is written each time output is performed. Thus the file ends up to be a series of lines, i.e. one column of numbers for each input value. For *mode* = vector, an array -of numbers is written each time output is performed. The number of -rows is the length of the input vectors, and the number of columns is -the number of values. Thus the file ends up to be a series of these -array sections. +of numbers is written each time output is performed. The number of rows +is the length of the input vectors, and the number of columns is the +number of values. Thus the file ends up to be a series of these array +sections. If the filename ends in '.yaml' or '.yml' then the output +format is conforming to the `YAML standard `_ which +allows to easily import that data into tools and scripts that support +reading YAML files. The :doc:`structured data Howto +` contains examples for parsing and plotting such +data with very little programming effort in Python using the *pyyaml*, +*pandas*, and *matplotlib* packages. The *overwrite* keyword will continuously overwrite the output file with the latest output, so that it only contains one timestep worth of @@ -307,8 +313,10 @@ appropriate fields from the fix ave/time command. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to :doc:`binary restart files +`. The :doc:`fix_modify colname ` options can be +used to change the name of the column in the output file. When writing +a YAML format file this name will be in the list of keywords. This fix produces a global scalar or global vector or global array which can be accessed by various :doc:`output commands `. diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst index 47080fcd58..9f5f0b3d90 100644 --- a/doc/src/fix_modify.rst +++ b/doc/src/fix_modify.rst @@ -12,7 +12,7 @@ Syntax * fix-ID = ID of the fix to modify * one or more keyword/value pairs may be appended -* keyword = *temp* or *press* or *energy* or *virial* or *respa* or *dynamic/dof* or *bodyforces* +* keyword = *temp* or *press* or *energy* or *virial* or *respa* or *dynamic/dof* or *bodyforces* or *colname* .. parsed-literal:: @@ -25,6 +25,11 @@ Syntax yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature *bodyforces* value = *early* or *late* early/late = compute rigid-body forces/torques early or late in the timestep + *colname* values = ID string + string = new column header name + ID = integer from 1 to N, or integer from -1 to -N, where N = # of quantities being output + *or* a fix output property keyword or reference to compute, fix, property or variable. + Examples """""""" @@ -34,6 +39,7 @@ Examples fix_modify 3 temp myTemp press myPress fix_modify 1 energy yes fix_modify tether respa 2 + fix_modify ave colname c_thermo_press Pressure colname 1 Temperature Description """"""""""" @@ -165,6 +171,20 @@ will have no effect on the motion of the rigid bodies if they are specified in the input script after the fix rigid command. LAMMPS will give a warning if that is the case. + +The *colname* keyword can be used to change the default header keywords +in output files of fix styles that support it: currently only :doc:`fix +ave/time ` is supported. The setting for *ID string* +replaces the default text with the provided string. *ID* can be a +positive integer when it represents the column number counting from the +left, a negative integer when it represents the column number from the +right (i.e. -1 is the last column/keyword), or a custom fix output +keyword (or compute, fix, property, or variable reference) and then it +replaces the string for that specific keyword. The *colname* keyword can +be used multiple times. If multiple *colname* settings refer to the same +keyword, the last setting has precedence. + + Restrictions """""""""""" none @@ -172,7 +192,8 @@ none Related commands """""""""""""""" -:doc:`fix `, :doc:`compute temp `, :doc:`compute pressure `, :doc:`thermo_style ` +:doc:`fix `, :doc:`compute temp `, +:doc:`compute pressure `, :doc:`thermo_style ` Default """"""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 62983f4f39..81d9ff34c9 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3754,6 +3754,7 @@ ylat ylo ymax ymin +yml Yoshida ys ysu From 9c48a75c8eb37b2002198bd711c9a01e2876c738 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 06:49:47 -0400 Subject: [PATCH 108/343] fix issues reported by coverity scan --- lib/atc/LammpsInterface.cpp | 5 ++-- src/EXTRA-FIX/fix_electron_stopping.cpp | 1 + src/SMTBQ/pair_smatb_single.cpp | 39 +++++++------------------ 3 files changed, 14 insertions(+), 31 deletions(-) diff --git a/lib/atc/LammpsInterface.cpp b/lib/atc/LammpsInterface.cpp index 9e2df3e46c..07b3ca6426 100644 --- a/lib/atc/LammpsInterface.cpp +++ b/lib/atc/LammpsInterface.cpp @@ -519,8 +519,8 @@ double LammpsInterface::domain_yz() const { return lammps_->domain->yz; } int LammpsInterface::domain_triclinic() const { return lammps_->domain->triclinic; } void LammpsInterface::box_periodicity(int & xperiodic, - int & yperiodic, - int & zperiodic) const + int & yperiodic, + int & zperiodic) const { xperiodic = lammps_->domain->xperiodic; yperiodic = lammps_->domain->yperiodic; @@ -546,6 +546,7 @@ bool LammpsInterface::region_bounds(const char * regionName, double & xscale, double & yscale, double & zscale) const { int iRegion = region_id(regionName); + if (iRegion < 0) throw ATC_Error("Unknown region " + to_string(regionName)); xscale = region_xscale(iRegion); yscale = region_yscale(iRegion); zscale = region_zscale(iRegion); diff --git a/src/EXTRA-FIX/fix_electron_stopping.cpp b/src/EXTRA-FIX/fix_electron_stopping.cpp index e9cc501744..1417ece8a9 100644 --- a/src/EXTRA-FIX/fix_electron_stopping.cpp +++ b/src/EXTRA-FIX/fix_electron_stopping.cpp @@ -106,6 +106,7 @@ FixElectronStopping::FixElectronStopping(LAMMPS *lmp, int narg, char **arg) : FixElectronStopping::~FixElectronStopping() { + delete[] idregion; memory->destroy(elstop_ranges); } diff --git a/src/SMTBQ/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp index 759ad4216b..520716bb82 100644 --- a/src/SMTBQ/pair_smatb_single.cpp +++ b/src/SMTBQ/pair_smatb_single.cpp @@ -299,52 +299,33 @@ void PairSMATBSingle::init_style() double PairSMATBSingle::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); + //calculating the polynomial linking to zero double es = cutOffEnd - cutOffStart; double es2 = es * es; double es3 = es2 * es; //variables for poly for p and A - double expp = A * exp(p * (1. - cutOffStart / r0)); - double ap = -1. / es3; + double expp = A * exp(p * (1.0 - cutOffStart / r0)); + double ap = -1.0 / es3; double bp = p / (r0 * es2); double cp = -(p * p) / (es * r0 * r0); - a5 = expp * (12. * ap + 6. * bp + cp) / (2. * es2); - a4 = expp * (15. * ap + 7. * bp + cp) / es; - a3 = expp * (20. * ap + 8. * bp + cp) / 2.; + a5 = expp * (12.0 * ap + 6.0 * bp + cp) / (2.0 * es2); + a4 = expp * (15.0 * ap + 7.0 * bp + cp) / es; + a3 = expp * (20.0 * ap + 8.0 * bp + cp) / 2.0; //variables for poly for q and qsi - double expq = QSI * exp(q * (1. - cutOffStart / r0)); + double expq = QSI * exp(q * (1.0 - cutOffStart / r0)); double aq = -1 / es3; double bq = q / (es2 * r0); double cq = -(q * q) / (es * r0 * r0); - x5 = expq * (12. * aq + 6. * bq + cq) / (2. * es2); - x4 = expq * (15. * aq + 7. * bq + cq) / es; - x3 = expq * (20. * aq + 8. * bq + cq) / 2.; + x5 = expq * (12.0 * aq + 6.0 * bq + cq) / (2.0 * es2); + x4 = expq * (15.0 * aq + 7.0 * bq + cq) / es; + x3 = expq * (20.0 * aq + 8.0 * bq + cq) / 2.0; cutOffEnd2 = cutOffEnd * cutOffEnd; - if (i != j) { - setflag[j][i] = 1; - cutOffEnd2 = cutOffEnd2; - - r0 = r0; - p = p; - q = q; - A = A; - QSI = QSI; - cutOffStart = cutOffStart; - cutOffEnd = cutOffEnd; - - a3 = a3; - a4 = a4; - a5 = a5; - x3 = x3; - x4 = x4; - x5 = x5; - } - return cutOffEnd; } From 2292caef3898ee5cfc0cb8a774cd8ec4b23fac5b Mon Sep 17 00:00:00 2001 From: megmcca <90424440+megmcca@users.noreply.github.com> Date: Fri, 29 Apr 2022 07:48:02 -0600 Subject: [PATCH 109/343] updated sinner/dinner log output now logmsg displays all element params for sinner, dinner on same line (replaces only first param + ...) --- src/ML-SNAP/pair_snap.cpp | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 089f594fff..56c3250c3f 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -688,16 +688,17 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) auto keywd = words[0]; auto keyval = words[1]; - // check for keywords with one value per element + // check for keywords with more than one value per element if (keywd == "sinner" || keywd == "dinner") { if ((int)words.size() != nelements+1) error->all(FLERR,"Incorrect SNAP parameter file"); + + // innerlogstr collects all values of sinner or dinner for log output below - if (comm->me == 0) - utils::logmesg(lmp,"SNAP keyword {} {} ... \n", keywd, keyval); - + std::string innerlogstr; + int iword = 1; if (keywd == "sinner") { @@ -705,6 +706,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) keyval = words[iword]; sinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); iword++; + innerlogstr += keyval + " "; } sinnerflag = 1; } else if (keywd == "dinner") { @@ -712,9 +714,13 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) keyval = words[iword]; dinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp); iword++; + innerlogstr += keyval + " "; } dinnerflag = 1; } + + if (comm->me == 0) + utils::logmesg(lmp,"SNAP keyword {} {} ... \n", keywd, innerlogstr); } else { From c34efcc718111a91af12e35af72b21635d81830f Mon Sep 17 00:00:00 2001 From: megmcca <90424440+megmcca@users.noreply.github.com> Date: Fri, 29 Apr 2022 07:53:39 -0600 Subject: [PATCH 110/343] fixed multielement assignment error tested in CPU and GPU mode, gets same output for eneriges and forces as build without KOKKOS for various settings of sinner, dinner --- src/KOKKOS/pair_snap_kokkos_impl.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 4d2edf037c..65684d58ba 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -743,8 +743,8 @@ void PairSNAPKokkos::operator() (TagPairSN my_sna.rcutij(ii,offset) = static_cast((radi + d_radelem[jelem])*rcutfac); my_sna.inside(ii,offset) = j; if (switchinnerflag) { - my_sna.sinnerij(ii,ninside) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]); - my_sna.dinnerij(ii,ninside) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]); + my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]); + my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]); } if (chemflag) my_sna.element(ii,offset) = jelem; @@ -1106,8 +1106,8 @@ void PairSNAPKokkos::operator() (TagPairSN my_sna.rcutij(ii,offset) = static_cast((radi + d_radelem[jelem])*rcutfac); my_sna.inside(ii,offset) = j; if (switchinnerflag) { - my_sna.sinnerij(ii,ninside) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]); - my_sna.dinnerij(ii,ninside) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]); + my_sna.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]); + my_sna.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]); } if (chemflag) my_sna.element(ii,offset) = jelem; From 943cb531bf8c9f9c623cd36a76d7d2228143ae7c Mon Sep 17 00:00:00 2001 From: Xiaohui Duan Date: Fri, 29 Apr 2022 21:56:52 +0800 Subject: [PATCH 111/343] Modified chunk code of pair_ilp_graphene_hbn_opt for adopting pair_saip_metal_opt and pair_ilp_tmd_opt --- doc/src/Commands_pair.rst | 4 +- doc/src/pair_ilp_tmd.rst | 7 + doc/src/pair_saip_metal.rst | 7 + src/.gitignore | 4 + src/OPT/pair_ilp_graphene_hbn_opt.cpp | 600 ++++++++++---------------- src/OPT/pair_ilp_graphene_hbn_opt.h | 9 +- src/OPT/pair_ilp_tmd_opt.cpp | 71 +++ src/OPT/pair_ilp_tmd_opt.h | 39 ++ src/OPT/pair_saip_metal_opt.cpp | 71 +++ src/OPT/pair_saip_metal_opt.h | 38 ++ 10 files changed, 466 insertions(+), 384 deletions(-) create mode 100644 src/OPT/pair_ilp_tmd_opt.cpp create mode 100644 src/OPT/pair_ilp_tmd_opt.h create mode 100644 src/OPT/pair_saip_metal_opt.cpp create mode 100644 src/OPT/pair_saip_metal_opt.h diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index cf21a46ffa..4355a12d11 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -125,7 +125,7 @@ OPT. * :doc:`hbond/dreiding/morse (o) ` * :doc:`hdnnp ` * :doc:`ilp/graphene/hbn (t) ` - * :doc:`ilp/tmd ` + * :doc:`ilp/tmd (t) ` * :doc:`kolmogorov/crespi/full ` * :doc:`kolmogorov/crespi/z ` * :doc:`lcbop ` @@ -243,7 +243,7 @@ OPT. * :doc:`reaxff (ko) ` * :doc:`rebo (io) ` * :doc:`resquared (go) ` - * :doc:`saip/metal ` + * :doc:`saip/metal (t) ` * :doc:`sdpd/taitwater/isothermal ` * :doc:`smatb ` * :doc:`smatb/single ` diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst index 1ee619ec91..a509b10cc3 100644 --- a/doc/src/pair_ilp_tmd.rst +++ b/doc/src/pair_ilp_tmd.rst @@ -1,8 +1,11 @@ .. index:: pair_style ilp/tmd +.. index:: pair_style ilp/tmd/opt pair_style ilp/tmd command =================================== +Accelerator Variant: *ilp/tmd/opt* + Syntax """""" @@ -103,6 +106,10 @@ headings) the following commands could be included in an input script: ---------- +.. include:: accel_styles.rst + +---------- + Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/doc/src/pair_saip_metal.rst b/doc/src/pair_saip_metal.rst index 19e85d9416..0acf519a0e 100644 --- a/doc/src/pair_saip_metal.rst +++ b/doc/src/pair_saip_metal.rst @@ -1,8 +1,11 @@ .. index:: pair_style saip/metal +.. index:: pair_style saip/metal/opt pair_style saip/metal command =================================== +Accelerator Variant: *saip/metal/opt* + Syntax """""" @@ -102,6 +105,10 @@ headings) the following commands could be included in an input script: ---------- +.. include:: accel_styles.rst + +---------- + Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" diff --git a/src/.gitignore b/src/.gitignore index d5ed0343e7..f4db0fc27a 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1097,6 +1097,8 @@ /pair_ilp_graphene_hbn_opt.h /pair_ilp_tmd.cpp /pair_ilp_tmd.h +/pair_ilp_tmd_opt.cpp +/pair_ilp_tmd_opt.h /pair_kolmogorov_crespi_full.cpp /pair_kolmogorov_crespi_full.h /pair_kolmogorov_crespi_z.cpp @@ -1232,6 +1234,8 @@ /pair_resquared.h /pair_saip_metal.cpp /pair_saip_metal.h +/pair_saip_metal_opt.cpp +/pair_saip_metal_opt.h /pair_sdpd_taitwater_isothermal.cpp /pair_sdpd_taitwater_isothermal.h /pair_sph_heatconduction.cpp diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp index 5b1357f4b1..3687c23c96 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp +++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp @@ -64,7 +64,7 @@ static bool check_vdw(tagint itag, tagint jtag, double *xi, double *xj); PairILPGrapheneHBNOpt::PairILPGrapheneHBNOpt(LAMMPS *lmp) : PairILPGrapheneHBN(lmp), layered_neigh(nullptr), first_layered_neigh(nullptr), - num_intra(nullptr), num_inter(nullptr), num_vdw(nullptr) + num_intra(nullptr), num_inter(nullptr), num_vdw(nullptr), special_type(nullptr) { if (lmp->citeme) lmp->citeme->add(cite_ilp_cur); @@ -82,6 +82,7 @@ PairILPGrapheneHBNOpt::~PairILPGrapheneHBNOpt() memory->destroy(num_intra); memory->destroy(num_inter); memory->destroy(num_vdw); + memory->destroy(special_type); } /* ---------------------------------------------------------------------- @@ -109,32 +110,94 @@ void PairILPGrapheneHBNOpt::compute(int eflag, int vflag) if (neighbor->ago == 0) update_internal_list(); - if (eflag_global || eflag_atom) { - if (vflag_either) { - if (tap_flag) { - eval<1, 1, 1>(); + if (variant == ILP_GrhBN) { + if (eflag_global || eflag_atom) { + if (vflag_either) { + if (tap_flag) { + eval<3, 1, 1, 1>(); + } else { + eval<3, 1, 1, 0>(); + } } else { - eval<1, 1, 0>(); + if (tap_flag) { + eval<3, 1, 0, 1>(); + } else { + eval<3, 1, 0, 0>(); + } } } else { - if (tap_flag) { - eval<1, 0, 1>(); + if (vflag_either) { + if (tap_flag) { + eval<3, 0, 1, 1>(); + } else { + eval<3, 0, 1, 0>(); + } } else { - eval<1, 0, 0>(); + if (tap_flag) { + eval<3, 0, 0, 1>(); + } else { + eval<3, 0, 0, 0>(); + } } } - } else { - if (vflag_either) { - if (tap_flag) { - eval<0, 1, 1>(); + } else if (variant == ILP_TMD) { + if (eflag_global || eflag_atom) { + if (vflag_either) { + if (tap_flag) { + eval<6, 1, 1, 1, ILP_TMD>(); + } else { + eval<6, 1, 1, 0, ILP_TMD>(); + } } else { - eval<0, 1, 0>(); + if (tap_flag) { + eval<6, 1, 0, 1, ILP_TMD>(); + } else { + eval<6, 1, 0, 0, ILP_TMD>(); + } } } else { - if (tap_flag) { - eval<0, 0, 1>(); + if (vflag_either) { + if (tap_flag) { + eval<6, 0, 1, 1, ILP_TMD>(); + } else { + eval<6, 0, 1, 0, ILP_TMD>(); + } } else { - eval<0, 0, 0>(); + if (tap_flag) { + eval<6, 0, 0, 1, ILP_TMD>(); + } else { + eval<6, 0, 0, 0, ILP_TMD>(); + } + } + } + } else if (variant == SAIP_METAL) { + if (eflag_global || eflag_atom) { + if (vflag_either) { + if (tap_flag) { + eval<3, 1, 1, 1, SAIP_METAL>(); + } else { + eval<3, 1, 1, 0, SAIP_METAL>(); + } + } else { + if (tap_flag) { + eval<3, 1, 0, 1, SAIP_METAL>(); + } else { + eval<3, 1, 0, 0, SAIP_METAL>(); + } + } + } else { + if (vflag_either) { + if (tap_flag) { + eval<3, 0, 1, 1, SAIP_METAL>(); + } else { + eval<3, 0, 1, 0, SAIP_METAL>(); + } + } else { + if (tap_flag) { + eval<3, 0, 0, 1, SAIP_METAL>(); + } else { + eval<3, 0, 0, 0, SAIP_METAL>(); + } } } } @@ -144,7 +207,8 @@ void PairILPGrapheneHBNOpt::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -template void PairILPGrapheneHBNOpt::eval() +template +void PairILPGrapheneHBNOpt::eval() { constexpr int EVFLAG = EFLAG || VFLAG_EITHER; int i, j, ii, jj, inum, itype, itype_map, jtype, k, kk; @@ -181,7 +245,7 @@ template void PairILPGrapheneHBNOpt: int jnum_intra = num_intra[i]; int jnum_inter = num_inter[i]; int jnum_vdw = num_vdw[i]; - int ILP_neigh[3]; + int ILP_neigh[MAX_NNEIGH]; int ILP_nneigh = 0; for (jj = 0; jj < jnum_intra; jj++) { j = jlist_intra[jj]; @@ -192,9 +256,12 @@ template void PairILPGrapheneHBNOpt: delz = ztmp - x[j][2]; rsq = delx * delx + dely * dely + delz * delz; - if (rsq < cutILPsq[itype_map][jtype]) { - if (ILP_nneigh >= 3) + if (rsq != 0 && rsq < cutILPsq[itype_map][jtype]) { + if (VARIANT == ILP_TMD && special_type[itype] && itype != type[j]) continue; + if (ILP_nneigh >= MAX_NNEIGH) { error->one(FLERR, "There are too many neighbors for calculating normals"); + } + ILP_neigh[ILP_nneigh++] = j; } } // loop over jj @@ -203,8 +270,8 @@ template void PairILPGrapheneHBNOpt: dproddni[1] = 0.0; dproddni[2] = 0.0; - double norm[3], dnormdxi[3][3], dnormdxk[3][3][3]; - calc_single_normal(i, ILP_neigh, ILP_nneigh, norm, dnormdxi, dnormdxk); + double norm[3], dnormdxi[3][3], dnormdxk[MAX_NNEIGH][3][3]; + calc_normal(i, ILP_neigh, ILP_nneigh, norm, dnormdxi, dnormdxk); for (jj = 0; jj < jnum_inter; jj++) { j = jlist_inter[jj]; @@ -233,50 +300,51 @@ template void PairILPGrapheneHBNOpt: Tap = 1.0; dTap = 0.0; } + if (VARIANT != SAIP_METAL || !special_type[itype]) { + // Calculate the transverse distance + prodnorm1 = norm[0] * delx + norm[1] * dely + norm[2] * delz; + rhosq1 = rsq - prodnorm1 * prodnorm1; // rho_ij + rdsq1 = rhosq1 * p.delta2inv; // (rho_ij/delta)^2 - // Calculate the transverse distance - prodnorm1 = norm[0] * delx + norm[1] * dely + norm[2] * delz; - rhosq1 = rsq - prodnorm1 * prodnorm1; // rho_ij - rdsq1 = rhosq1 * p.delta2inv; // (rho_ij/delta)^2 + // store exponents + exp0 = exp(-p.lambda * (r - p.z0)); + exp1 = exp(-rdsq1); - // store exponents - exp0 = exp(-p.lambda * (r - p.z0)); - exp1 = exp(-rdsq1); + frho1 = exp1 * p.C; + Erep = 0.5 * p.epsilon + frho1; + if (VARIANT == SAIP_METAL && special_type[jtype]) { Erep += 0.5 * p.epsilon + p.C; } + Vilp = exp0 * Erep; - frho1 = exp1 * p.C; - Erep = 0.5 * p.epsilon + frho1; + // derivatives + fpair = p.lambda * exp0 * rinv * Erep; + fpair1 = 2.0 * exp0 * frho1 * p.delta2inv; + fsum = fpair + fpair1; + // derivatives of the product of rij and ni, the result is a vector - Vilp = exp0 * Erep; + fp1[0] = prodnorm1 * norm[0] * fpair1; + fp1[1] = prodnorm1 * norm[1] * fpair1; + fp1[2] = prodnorm1 * norm[2] * fpair1; - // derivatives - fpair = p.lambda * exp0 * rinv * Erep; - fpair1 = 2.0 * exp0 * frho1 * p.delta2inv; - fsum = fpair + fpair1; - // derivatives of the product of rij and ni, the result is a vector + fkcx = (delx * fsum - fp1[0]) * Tap - Vilp * dTap * delx * rinv; + fkcy = (dely * fsum - fp1[1]) * Tap - Vilp * dTap * dely * rinv; + fkcz = (delz * fsum - fp1[2]) * Tap - Vilp * dTap * delz * rinv; - fp1[0] = prodnorm1 * norm[0] * fpair1; - fp1[1] = prodnorm1 * norm[1] * fpair1; - fp1[2] = prodnorm1 * norm[2] * fpair1; + f[i][0] += fkcx; + f[i][1] += fkcy; + f[i][2] += fkcz; + f[j][0] -= fkcx; + f[j][1] -= fkcy; + f[j][2] -= fkcz; - fkcx = (delx * fsum - fp1[0]) * Tap - Vilp * dTap * delx * rinv; - fkcy = (dely * fsum - fp1[1]) * Tap - Vilp * dTap * dely * rinv; - fkcz = (delz * fsum - fp1[2]) * Tap - Vilp * dTap * delz * rinv; + cij = -prodnorm1 * fpair1 * Tap; + dproddni[0] += cij * delx; + dproddni[1] += cij * dely; + dproddni[2] += cij * delz; - f[i][0] += fkcx; - f[i][1] += fkcy; - f[i][2] += fkcz; - f[j][0] -= fkcx; - f[j][1] -= fkcy; - f[j][2] -= fkcz; - - cij = -prodnorm1 * fpair1 * Tap; - dproddni[0] += cij * delx; - dproddni[1] += cij * dely; - dproddni[2] += cij * delz; - - if (EFLAG) pvector[1] += evdwl = Tap * Vilp; - if (EVFLAG) - ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fkcx, fkcy, fkcz, delx, dely, delz); + if (EFLAG) pvector[1] += evdwl = Tap * Vilp; + if (EVFLAG) + ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fkcx, fkcy, fkcz, delx, dely, delz); + } /* ---------------------------------------------------------------------- van der Waals forces and energy @@ -318,12 +386,12 @@ template void PairILPGrapheneHBNOpt: k = ILP_neigh[kk]; if (k == i) continue; // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i - fk[0] = dnormdxk[0][0][kk] * dproddni[0] + dnormdxk[1][0][kk] * dproddni[1] + - dnormdxk[2][0][kk] * dproddni[2]; - fk[1] = dnormdxk[0][1][kk] * dproddni[0] + dnormdxk[1][1][kk] * dproddni[1] + - dnormdxk[2][1][kk] * dproddni[2]; - fk[2] = dnormdxk[0][2][kk] * dproddni[0] + dnormdxk[1][2][kk] * dproddni[1] + - dnormdxk[2][2][kk] * dproddni[2]; + fk[0] = dnormdxk[kk][0][0] * dproddni[0] + dnormdxk[kk][1][0] * dproddni[1] + + dnormdxk[kk][2][0] * dproddni[2]; + fk[1] = dnormdxk[kk][0][1] * dproddni[0] + dnormdxk[kk][1][1] * dproddni[1] + + dnormdxk[kk][2][1] * dproddni[2]; + fk[2] = dnormdxk[kk][0][2] * dproddni[0] + dnormdxk[kk][1][2] * dproddni[1] + + dnormdxk[kk][2][2] * dproddni[2]; f[k][0] += fk[0]; f[k][1] += fk[1]; @@ -350,335 +418,109 @@ template void PairILPGrapheneHBNOpt: /* ---------------------------------------------------------------------- Calculate the normals for one atom ------------------------------------------------------------------------- */ -void PairILPGrapheneHBNOpt::calc_single_normal(int i, int *ILP_neigh, int nneigh, double *normal, - double (*dnormdri)[3], double (*dnormdrk)[3][3]) +inline void deriv_normal(double dndr[3][3], double *del, double *n, double rnnorm) +{ + dndr[0][0] = (del[2] * n[0] * n[1] - del[1] * n[0] * n[2]) * rnnorm; + dndr[1][0] = (-del[2] * (n[0] * n[0] + n[2] * n[2]) - del[1] * n[1] * n[2]) * rnnorm; + dndr[2][0] = (del[2] * n[1] * n[2] + del[1] * (n[0] * n[0] + n[1] * n[1])) * rnnorm; + dndr[0][1] = (del[2] * (n[1] * n[1] + n[2] * n[2]) + del[0] * n[0] * n[2]) * rnnorm; + dndr[1][1] = (-del[2] * n[0] * n[1] + del[0] * n[1] * n[2]) * rnnorm; + dndr[2][1] = (-del[2] * n[0] * n[2] - del[0] * (n[0] * n[0] + n[1] * n[1])) * rnnorm; + dndr[0][2] = (-del[1] * (n[1] * n[1] + n[2] * n[2]) - del[0] * n[0] * n[1]) * rnnorm; + dndr[1][2] = (del[1] * n[0] * n[1] + del[0] * (n[0] * n[0] + n[2] * n[2])) * rnnorm; + dndr[2][2] = (del[1] * n[0] * n[2] - del[0] * n[1] * n[2]) * rnnorm; +} +inline double normalize_factor(double *n) +{ + double nnorm = sqrt(n[0] * n[0] + n[1] * n[1] + n[2] * n[2]); + double rnnorm = 1 / nnorm; + n[0] *= rnnorm; + n[1] *= rnnorm; + n[2] *= rnnorm; + return rnnorm; +} +/* + Yet another normal calculation method for simpiler code. + */ +template +void PairILPGrapheneHBNOpt::calc_normal(int i, int *ILP_neigh, int nneigh, double *n, + double (*dnormdri)[3], double (*dnormdrk)[3][3]) { - int cont, id, ip, m; - double nn, delx, dely, delz, nn2; - double pv12[3], pv31[3], pv23[3], n1[3], dni[3], dnn[3][3], vet[3][3], dpvdri[3][3]; - double dn1[3][3][3], dpv12[3][3][3], dpv23[3][3][3], dpv31[3][3][3]; - double **x = atom->x; - - for (id = 0; id < 3; id++) { - pv12[id] = 0.0; - pv31[id] = 0.0; - pv23[id] = 0.0; - n1[id] = 0.0; - dni[id] = 0.0; - normal[id] = 0.0; - for (ip = 0; ip < 3; ip++) { - vet[ip][id] = 0.0; - dnn[ip][id] = 0.0; - dpvdri[ip][id] = 0.0; - dnormdri[ip][id] = 0.0; - for (m = 0; m < 3; m++) { - dpv12[ip][id][m] = 0.0; - dpv31[ip][id][m] = 0.0; - dpv23[ip][id][m] = 0.0; - dn1[ip][id][m] = 0.0; - dnormdrk[ip][id][m] = 0.0; + double vet[MAX_NNEIGH][3]; + //Sort neighbors for ilp/tmd, etc + if (MAX_NNEIGH > 3 && nneigh > 3) { + double *xlast = x[i]; + for (int kk = 0; kk < nneigh; kk++) { + int jjmin; + double rsqmin; + for (int jj = kk; jj < nneigh; jj++) { + int j = ILP_neigh[jj] & NEIGHMASK; + double delx = x[j][0] - xlast[0]; + double dely = x[j][1] - xlast[1]; + double delz = x[j][2] - xlast[2]; + double rsq = delx * delx + dely * dely + delz * delz; + if (jj == kk || rsq < rsqmin) { + jjmin = jj; + rsqmin = rsq; + } } + std::swap(ILP_neigh[jjmin], ILP_neigh[kk]); + xlast = x[ILP_neigh[kk]]; } } + for (int jj = 0; jj < nneigh; jj++) { + int j = ILP_neigh[jj] & NEIGHMASK; - const double xtp = x[i][0]; - const double ytp = x[i][1]; - const double ztp = x[i][2]; - - cont = 0; - int j, *jlist = ILP_neigh; - const int jnum = nneigh; - for (int jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - delx = x[j][0] - xtp; - dely = x[j][1] - ytp; - delz = x[j][2] - ztp; - vet[cont][0] = delx; - vet[cont][1] = dely; - vet[cont][2] = delz; - cont++; + vet[jj][0] = x[j][0] - x[i][0]; + vet[jj][1] = x[j][1] - x[i][1]; + vet[jj][2] = x[j][2] - x[i][2]; } - if (cont <= 1) { - normal[0] = 0.0; - normal[1] = 0.0; - normal[2] = 1.0; - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) { - dnormdri[id][ip] = 0.0; - for (m = 0; m < 3; m++) { dnormdrk[id][ip][m] = 0.0; } + if (nneigh <= 1) { + n[0] = 0.0; + n[1] = 0.0; + n[2] = 1.0; + for (int xx = 0; xx < 3; xx++) { + for (int yy = 0; yy < 3; yy++) { dnormdri[xx][yy] = 0.0; } + } + } else if (nneigh == 2) { + n[0] = vet[0][1] * vet[1][2] - vet[1][1] * vet[0][2]; + n[1] = vet[0][2] * vet[1][0] - vet[1][2] * vet[0][0]; + n[2] = vet[0][0] * vet[1][1] - vet[1][0] * vet[0][1]; + + double rnnorm = normalize_factor(n); + deriv_normal(dnormdrk[0], vet[1], n, rnnorm); + deriv_normal(dnormdrk[1], vet[0], n, -rnnorm); + + for (int xx = 0; xx < 3; xx++) { + for (int yy = 0; yy < 3; yy++) { + dnormdri[xx][yy] = -(dnormdrk[0][xx][yy] + dnormdrk[1][xx][yy]); } } - } else if (cont == 2) { - pv12[0] = vet[0][1] * vet[1][2] - vet[1][1] * vet[0][2]; - pv12[1] = vet[0][2] * vet[1][0] - vet[1][2] * vet[0][0]; - pv12[2] = vet[0][0] * vet[1][1] - vet[1][0] * vet[0][1]; - - // derivatives of pv12[0] to ri - - dpvdri[0][0] = 0.0; - dpvdri[0][1] = vet[0][2] - vet[1][2]; - dpvdri[0][2] = vet[1][1] - vet[0][1]; - - // derivatives of pv12[1] to ri - - dpvdri[1][0] = vet[1][2] - vet[0][2]; - dpvdri[1][1] = 0.0; - dpvdri[1][2] = vet[0][0] - vet[1][0]; - - // derivatives of pv12[2] to ri - - dpvdri[2][0] = vet[0][1] - vet[1][1]; - dpvdri[2][1] = vet[1][0] - vet[0][0]; - dpvdri[2][2] = 0.0; - - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - - // derivatives respect to the second neighbor, atom l - - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - // derivatives of pv12 to rn is zero - - for (id = 0; id < 3; id++) - for (ip = 0; ip < 3; ip++) dpv12[id][ip][2] = 0.0; - - n1[0] = pv12[0]; - n1[1] = pv12[1]; - n1[2] = pv12[2]; - - // the magnitude of the normal vector - nn2 = n1[0] * n1[0] + n1[1] * n1[1] + n1[2] * n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR, "The magnitude of the normal vector is zero"); - - // the unit normal vector - - normal[0] = n1[0] / nn; - normal[1] = n1[1] / nn; - normal[2] = n1[2] / nn; - - // derivatives of nn, dnn:3x1 vector - - dni[0] = (n1[0] * dpvdri[0][0] + n1[1] * dpvdri[1][0] + n1[2] * dpvdri[2][0]) / nn; - dni[1] = (n1[0] * dpvdri[0][1] + n1[1] * dpvdri[1][1] + n1[2] * dpvdri[2][1]) / nn; - dni[2] = (n1[0] * dpvdri[0][2] + n1[1] * dpvdri[1][2] + n1[2] * dpvdri[2][2]) / nn; - - // derivatives of unit vector ni respect to ri, the result is 3x3 matrix - - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) { - dnormdri[id][ip] = dpvdri[id][ip] / nn - n1[id] * dni[ip] / nn2; - } + } else if (nneigh >= 3) { + n[0] = n[1] = n[2] = 0.0; + for (int kk = 0; kk < nneigh; kk++) { + int kp1 = (kk + 1 >= nneigh) ? 0 : kk + 1; + n[0] += vet[kk][1] * vet[kp1][2] - vet[kp1][1] * vet[kk][2]; + n[1] += vet[kk][2] * vet[kp1][0] - vet[kp1][2] * vet[kk][0]; + n[2] += vet[kk][0] * vet[kp1][1] - vet[kp1][0] * vet[kk][1]; } - // derivatives of non-normalized normal vector, dn1:3x3x3 array + double rnnorm = normalize_factor(n); - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) { - for (m = 0; m < 3; m++) dn1[id][ip][m] = dpv12[id][ip][m]; - } + for (int xx = 0; xx < 3; xx++) { + for (int yy = 0; yy < 3; yy++) { dnormdri[xx][yy] = 0.0; } } - - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - - for (m = 0; m < 3; m++) { - for (id = 0; id < 3; id++) - dnn[id][m] = (n1[0] * dn1[0][id][m] + n1[1] * dn1[1][id][m] + n1[2] * dn1[2][id][m]) / nn; + for (int kk = 0; kk < nneigh; kk++) { + int km1 = (kk - 1 < 0) ? nneigh - 1 : kk - 1; + int kp1 = (kk + 1 >= nneigh) ? 0 : kk + 1; + double del[3]; + del[0] = vet[kp1][0] - vet[km1][0]; + del[1] = vet[kp1][1] - vet[km1][1]; + del[2] = vet[kp1][2] - vet[km1][2]; + deriv_normal(dnormdrk[kk], del, n, rnnorm); } - - // dnormdrk[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - - for (m = 0; m < 3; m++) { - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) - dnormdrk[id][ip][m] = dn1[id][ip][m] / nn - n1[id] * dnn[ip][m] / nn2; - } - } - } - - //############################################################################################## - - else if (cont == 3) { - pv12[0] = vet[0][1] * vet[1][2] - vet[1][1] * vet[0][2]; - pv12[1] = vet[0][2] * vet[1][0] - vet[1][2] * vet[0][0]; - pv12[2] = vet[0][0] * vet[1][1] - vet[1][0] * vet[0][1]; - - // derivatives respect to the first neighbor, atom k - - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - - // derivatives respect to the second neighbor, atom l - - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) dpv12[id][ip][2] = 0.0; - } - - pv31[0] = vet[2][1] * vet[0][2] - vet[0][1] * vet[2][2]; - pv31[1] = vet[2][2] * vet[0][0] - vet[0][2] * vet[2][0]; - pv31[2] = vet[2][0] * vet[0][1] - vet[0][0] * vet[2][1]; - - // derivatives respect to the first neighbor, atom k - - dpv31[0][0][0] = 0.0; - dpv31[0][1][0] = -vet[2][2]; - dpv31[0][2][0] = vet[2][1]; - dpv31[1][0][0] = vet[2][2]; - dpv31[1][1][0] = 0.0; - dpv31[1][2][0] = -vet[2][0]; - dpv31[2][0][0] = -vet[2][1]; - dpv31[2][1][0] = vet[2][0]; - dpv31[2][2][0] = 0.0; - - // derivatives respect to the third neighbor, atom n - - dpv31[0][0][2] = 0.0; - dpv31[0][1][2] = vet[0][2]; - dpv31[0][2][2] = -vet[0][1]; - dpv31[1][0][2] = -vet[0][2]; - dpv31[1][1][2] = 0.0; - dpv31[1][2][2] = vet[0][0]; - dpv31[2][0][2] = vet[0][1]; - dpv31[2][1][2] = -vet[0][0]; - dpv31[2][2][2] = 0.0; - - // derivatives respect to the second neighbor, atom l - - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) dpv31[id][ip][1] = 0.0; - } - - pv23[0] = vet[1][1] * vet[2][2] - vet[2][1] * vet[1][2]; - pv23[1] = vet[1][2] * vet[2][0] - vet[2][2] * vet[1][0]; - pv23[2] = vet[1][0] * vet[2][1] - vet[2][0] * vet[1][1]; - - // derivatives respect to the second neighbor, atom k - - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) { dpv23[id][ip][0] = 0.0; } - } - - // derivatives respect to the second neighbor, atom l - - dpv23[0][0][1] = 0.0; - dpv23[0][1][1] = vet[2][2]; - dpv23[0][2][1] = -vet[2][1]; - dpv23[1][0][1] = -vet[2][2]; - dpv23[1][1][1] = 0.0; - dpv23[1][2][1] = vet[2][0]; - dpv23[2][0][1] = vet[2][1]; - dpv23[2][1][1] = -vet[2][0]; - dpv23[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - - dpv23[0][0][2] = 0.0; - dpv23[0][1][2] = -vet[1][2]; - dpv23[0][2][2] = vet[1][1]; - dpv23[1][0][2] = vet[1][2]; - dpv23[1][1][2] = 0.0; - dpv23[1][2][2] = -vet[1][0]; - dpv23[2][0][2] = -vet[1][1]; - dpv23[2][1][2] = vet[1][0]; - dpv23[2][2][2] = 0.0; - - //############################################################################################ - // average the normal vectors by using the 3 neighboring planes - - n1[0] = (pv12[0] + pv31[0] + pv23[0]) / cont; - n1[1] = (pv12[1] + pv31[1] + pv23[1]) / cont; - n1[2] = (pv12[2] + pv31[2] + pv23[2]) / cont; - - // the magnitude of the normal vector - - nn2 = n1[0] * n1[0] + n1[1] * n1[1] + n1[2] * n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR, "The magnitude of the normal vector is zero"); - - // the unit normal vector - - normal[0] = n1[0] / nn; - normal[1] = n1[1] / nn; - normal[2] = n1[2] / nn; - - // for the central atoms, dnormdri is always zero - - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) dnormdri[id][ip] = 0.0; - } - - // derivatives of non-normalized normal vector, dn1:3x3x3 array - - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) { - for (m = 0; m < 3; m++) - dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m]) / cont; - } - } - - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - - for (m = 0; m < 3; m++) { - for (id = 0; id < 3; id++) - dnn[id][m] = (n1[0] * dn1[0][id][m] + n1[1] * dn1[1][id][m] + n1[2] * dn1[2][id][m]) / nn; - } - - // dnormdrk[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - - for (m = 0; m < 3; m++) { - for (id = 0; id < 3; id++) { - for (ip = 0; ip < 3; ip++) - dnormdrk[id][ip][m] = dn1[id][ip][m] / nn - n1[id] * dnn[ip][m] / nn2; - } - } - } else { - error->one(FLERR, "There are too many neighbors for calculating normals"); } } diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h index 935468dc91..f56c011e6a 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.h +++ b/src/OPT/pair_ilp_graphene_hbn_opt.h @@ -33,12 +33,15 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN { void init_style() override; protected: - void calc_single_normal(int i, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3], - double (*dnormdrk)[3][3]); void update_internal_list(); - template void eval(); + template + void calc_normal(int i, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3], + double (*dnormdrk)[3][3]); + template + void eval(); int *layered_neigh; int **first_layered_neigh; + int *special_type; int *num_intra, *num_inter, *num_vdw; int inum_max, jnum_max; }; diff --git a/src/OPT/pair_ilp_tmd_opt.cpp b/src/OPT/pair_ilp_tmd_opt.cpp new file mode 100644 index 0000000000..bfde0f78fd --- /dev/null +++ b/src/OPT/pair_ilp_tmd_opt.cpp @@ -0,0 +1,71 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This is an optimized version of ilp/tmd based on the contribution of: + author: Wengen Ouyang (Wuhan University) + e-mail: w.g.ouyang at gmail dot com + + Optimizations are done by: + author1: Xiaohui Duan (National Supercomputing Center in Wuxi, China) + e-mail: sunrise_duan at 126 dot com + + author2: Ping Gao (National Supercomputing Center in Wuxi, China) + e-mail: qdgaoping at gmail dot com + + Optimizations are described in: + Gao, Ping and Duan, Xiaohui, et al: + LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors + DOI: 10.1145/3458817.3476137 + + Potential is described by: + [Ouyang et al, J. Chem. Theory Comput. 17, 7237 (2021).] +*/ +#include "pair_ilp_tmd_opt.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "interlayer_taper.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace InterLayer; + +PairILPTMDOpt::PairILPTMDOpt(LAMMPS *lmp) : + PairILPGrapheneHBN(lmp), PairILPTMD(lmp), PairILPGrapheneHBNOpt(lmp) +{ +} + +void PairILPTMDOpt::coeff(int narg, char **args) +{ + PairILPTMD::coeff(narg, args); + memory->create(special_type, atom->ntypes + 1, "PairILPTMDOpt:check_sublayer"); + for (int i = 1; i <= atom->ntypes; i++) { + int itype = map[i]; + if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 || + strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0 || + strcmp(elements[itype], "Te") == 0) { + special_type[i] = true; + } else { + special_type[i] = false; + } + } +} diff --git a/src/OPT/pair_ilp_tmd_opt.h b/src/OPT/pair_ilp_tmd_opt.h new file mode 100644 index 0000000000..d39780fdfa --- /dev/null +++ b/src/OPT/pair_ilp_tmd_opt.h @@ -0,0 +1,39 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(ilp/tmd/opt,PairILPTMDOpt); +// clang-format on +#else + +#ifndef LMP_PAIR_ILP_TMD_OPT_H +#define LMP_PAIR_ILP_TMD_OPT_H + +#include "pair_ilp_graphene_hbn_opt.h" +#include "pair_ilp_tmd.h" + +namespace LAMMPS_NS { + +class PairILPTMDOpt : public PairILPTMD, public PairILPGrapheneHBNOpt { + public: + PairILPTMDOpt(class LAMMPS *); + void coeff(int narg, char **args) override; + + protected: +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/OPT/pair_saip_metal_opt.cpp b/src/OPT/pair_saip_metal_opt.cpp new file mode 100644 index 0000000000..2ac7cdc273 --- /dev/null +++ b/src/OPT/pair_saip_metal_opt.cpp @@ -0,0 +1,71 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This is an optimized version of saip/metal based on the contribution of: + author: Wengen Ouyang (Wuhan University) + e-mail: w.g.ouyang at gmail dot com + + Optimizations are done by: + author1: Xiaohui Duan (National Supercomputing Center in Wuxi, China) + e-mail: sunrise_duan at 126 dot com + + author2: Ping Gao (National Supercomputing Center in Wuxi, China) + e-mail: qdgaoping at gmail dot com + + Optimizations are described in: + Gao, Ping and Duan, Xiaohui, et al: + LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors + DOI: 10.1145/3458817.3476137 + + Potential is described by: + [Ouyang et al, J. Chem. Theory Comput. 17, 7215-7223 (2021)] +*/ + +#include "pair_saip_metal_opt.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "interlayer_taper.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace InterLayer; + +PairSAIPMETALOpt::PairSAIPMETALOpt(LAMMPS *lmp) : + PairILPGrapheneHBN(lmp), PairSAIPMETAL(lmp), PairILPGrapheneHBNOpt(lmp) +{ +} + +void PairSAIPMETALOpt::coeff(int narg, char **args) +{ + PairSAIPMETAL::coeff(narg, args); + memory->create(special_type, atom->ntypes + 1, "PairSAIPMETALOpt:special_type"); + for (int i = 1; i <= atom->ntypes; i++) { + int itype = map[i]; + if (strcmp(elements[itype], "C") != 0 && strcmp(elements[itype], "H") != 0 && + strcmp(elements[itype], "B") != 0 && strcmp(elements[itype], "N") != 0) { + special_type[i] = true; + } else { + special_type[i] = false; + } + } +} diff --git a/src/OPT/pair_saip_metal_opt.h b/src/OPT/pair_saip_metal_opt.h new file mode 100644 index 0000000000..94ed6262d1 --- /dev/null +++ b/src/OPT/pair_saip_metal_opt.h @@ -0,0 +1,38 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(saip/metal/opt,PairSAIPMETALOpt); +// clang-format on +#else + +#ifndef LMP_PAIR_SAIP_METAL_OPT_H +#define LMP_PAIR_SAIP_METAL_OPT_H + +#include "pair_ilp_graphene_hbn_opt.h" +#include "pair_saip_metal.h" + +namespace LAMMPS_NS { +class PairSAIPMETALOpt : public PairSAIPMETAL, public PairILPGrapheneHBNOpt { + public: + PairSAIPMETALOpt(class LAMMPS *); + void coeff(int narg, char **args) override; + + protected: +}; + +} // namespace LAMMPS_NS + +#endif +#endif From f93ac86c536408e4fc222bac3b840b025ccc07b4 Mon Sep 17 00:00:00 2001 From: Xiaohui Duan Date: Fri, 29 Apr 2022 22:05:52 +0800 Subject: [PATCH 112/343] updated Install.sh for OPT package to adopt new interlayer potential optimizations --- src/OPT/Install.sh | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/OPT/Install.sh b/src/OPT/Install.sh index fe81431403..26dd9ced05 100755 --- a/src/OPT/Install.sh +++ b/src/OPT/Install.sh @@ -50,3 +50,7 @@ action pair_ufm_opt.cpp pair_ufm.cpp action pair_ufm_opt.h pair_ufm.h action pair_ilp_graphene_hbn_opt.cpp pair_ilp_graphene_hbn.cpp action pair_ilp_graphene_hbn_opt.h pair_ilp_graphene_hbn.h +action pair_ilp_tmd_opt.cpp pair_ilp_tmd.cpp +action pair_ilp_tmd_opt.h pair_ilp_tmd.h +action pair_saip_metal_opt.cpp pair_saip_metal.cpp +action pair_saip_metal_opt.h pair_saip_metal.h From 6ced400207bfdf149323f012fb742b799f7beb39 Mon Sep 17 00:00:00 2001 From: Xiaohui Duan Date: Fri, 29 Apr 2022 22:28:48 +0800 Subject: [PATCH 113/343] change saip and tmd to virtual public inherit, so that corresponding opt package can compile --- src/INTERLAYER/pair_ilp_tmd.h | 2 +- src/INTERLAYER/pair_saip_metal.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/INTERLAYER/pair_ilp_tmd.h b/src/INTERLAYER/pair_ilp_tmd.h index 4fb536d971..8d5446d49c 100644 --- a/src/INTERLAYER/pair_ilp_tmd.h +++ b/src/INTERLAYER/pair_ilp_tmd.h @@ -24,7 +24,7 @@ PairStyle(ilp/tmd,PairILPTMD); namespace LAMMPS_NS { -class PairILPTMD : public PairILPGrapheneHBN { +class PairILPTMD : virtual public PairILPGrapheneHBN { public: PairILPTMD(class LAMMPS *); diff --git a/src/INTERLAYER/pair_saip_metal.h b/src/INTERLAYER/pair_saip_metal.h index 0319a3379e..cd02f16524 100644 --- a/src/INTERLAYER/pair_saip_metal.h +++ b/src/INTERLAYER/pair_saip_metal.h @@ -24,7 +24,7 @@ PairStyle(saip/metal,PairSAIPMETAL); namespace LAMMPS_NS { -class PairSAIPMETAL : public PairILPGrapheneHBN { +class PairSAIPMETAL : virtual public PairILPGrapheneHBN { public: PairSAIPMETAL(class LAMMPS *); From 435f652263ecdcdeb4f166dba43564ca82a36c5a Mon Sep 17 00:00:00 2001 From: Xiaohui Duan Date: Fri, 29 Apr 2022 22:54:41 +0800 Subject: [PATCH 114/343] removed trailing whitespace in pair_ilp_tmd_opt and pair_saip_metal_opt --- src/OPT/pair_ilp_tmd_opt.cpp | 2 +- src/OPT/pair_saip_metal_opt.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/OPT/pair_ilp_tmd_opt.cpp b/src/OPT/pair_ilp_tmd_opt.cpp index bfde0f78fd..5b70caae5c 100644 --- a/src/OPT/pair_ilp_tmd_opt.cpp +++ b/src/OPT/pair_ilp_tmd_opt.cpp @@ -23,7 +23,7 @@ e-mail: qdgaoping at gmail dot com Optimizations are described in: - Gao, Ping and Duan, Xiaohui, et al: + Gao, Ping and Duan, Xiaohui, et al: LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors DOI: 10.1145/3458817.3476137 diff --git a/src/OPT/pair_saip_metal_opt.cpp b/src/OPT/pair_saip_metal_opt.cpp index 2ac7cdc273..71275bf4df 100644 --- a/src/OPT/pair_saip_metal_opt.cpp +++ b/src/OPT/pair_saip_metal_opt.cpp @@ -23,7 +23,7 @@ e-mail: qdgaoping at gmail dot com Optimizations are described in: - Gao, Ping and Duan, Xiaohui, et al: + Gao, Ping and Duan, Xiaohui, et al: LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors DOI: 10.1145/3458817.3476137 From 641e769bdea8a5494320462b6d55ca3d088e9fd4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 29 Apr 2022 09:03:44 -0600 Subject: [PATCH 115/343] Revert a3c6baad4ca4ec173dedafbaf87f15d0abcf6b61 --- src/KOKKOS/pair_snap_kokkos_impl.h | 30 ++++++++++++++---------------- 1 file changed, 14 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 65684d58ba..2b49345371 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -90,16 +90,15 @@ template void PairSNAPKokkos::init_style() { - // Disabled for DEBUGGING on CPU - // if (host_flag) { - // if (lmp->kokkos->nthreads > 1) - // if (comm->me == 0) - // utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " - // "CPU thread, even if more threads are requested\n"); + if (host_flag) { + if (lmp->kokkos->nthreads > 1) + if (comm->me == 0) + utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " + "CPU thread, even if more threads are requested\n"); - // PairSNAP::init_style(); - // return; - // } + PairSNAP::init_style(); + return; + } if (force->newton_pair == 0) error->all(FLERR,"Pair style SNAP requires newton pair on"); @@ -141,13 +140,12 @@ struct FindMaxNumNeighs { template void PairSNAPKokkos::compute(int eflag_in, int vflag_in) { - // Disabled for DEBUGGING on CPU - // if (host_flag) { - // atomKK->sync(Host,X_MASK|TYPE_MASK); - // PairSNAP::compute(eflag_in,vflag_in); - // atomKK->modified(Host,F_MASK); - // return; - // } + if (host_flag) { + atomKK->sync(Host,X_MASK|TYPE_MASK); + PairSNAP::compute(eflag_in,vflag_in); + atomKK->modified(Host,F_MASK); + return; + } eflag = eflag_in; vflag = vflag_in; From 69a79ba082350f3efc7f440c051ee329bf1ef0c7 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 29 Apr 2022 09:17:24 -0600 Subject: [PATCH 116/343] whitespace --- src/KOKKOS/pair_snap_kokkos_impl.h | 29 ++++++++++++++--------------- 1 file changed, 14 insertions(+), 15 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 2b49345371..e39f42058f 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -89,16 +89,15 @@ PairSNAPKokkos::~PairSNAPKokkos() template void PairSNAPKokkos::init_style() { + if (host_flag) { + if (lmp->kokkos->nthreads > 1) + if (comm->me == 0) + utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " + "CPU thread, even if more threads are requested\n"); - if (host_flag) { - if (lmp->kokkos->nthreads > 1) - if (comm->me == 0) - utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " - "CPU thread, even if more threads are requested\n"); - - PairSNAP::init_style(); - return; - } + PairSNAP::init_style(); + return; + } if (force->newton_pair == 0) error->all(FLERR,"Pair style SNAP requires newton pair on"); @@ -140,12 +139,12 @@ struct FindMaxNumNeighs { template void PairSNAPKokkos::compute(int eflag_in, int vflag_in) { - if (host_flag) { - atomKK->sync(Host,X_MASK|TYPE_MASK); - PairSNAP::compute(eflag_in,vflag_in); - atomKK->modified(Host,F_MASK); - return; - } + if (host_flag) { + atomKK->sync(Host,X_MASK|TYPE_MASK); + PairSNAP::compute(eflag_in,vflag_in); + atomKK->modified(Host,F_MASK); + return; + } eflag = eflag_in; vflag = vflag_in; From 57098f3df7e94ddeaaed1b4ab5628fcb3df66b6d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 29 Apr 2022 09:22:14 -0600 Subject: [PATCH 117/343] Remove extra files --- src/MAKE/OPTIONS/Makefile.kokkos_omp_db_asan | 126 ------------------- src/Si.tersoff | 18 --- src/Si.tersoff.mod | 27 ---- src/Si.tersoff.modc | 10 -- 4 files changed, 181 deletions(-) delete mode 100644 src/MAKE/OPTIONS/Makefile.kokkos_omp_db_asan delete mode 100644 src/Si.tersoff delete mode 100644 src/Si.tersoff.mod delete mode 100644 src/Si.tersoff.modc diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_omp_db_asan b/src/MAKE/OPTIONS/Makefile.kokkos_omp_db_asan deleted file mode 100644 index 72427b9e5f..0000000000 --- a/src/MAKE/OPTIONS/Makefile.kokkos_omp_db_asan +++ /dev/null @@ -1,126 +0,0 @@ -# kokkos_omp = KOKKOS/OMP package, MPI with its default compiler - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = mpicxx -CCFLAGS = -g -O0 -fsanitize=address -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = mpicxx -LINKFLAGS = -g -O0 -fsanitize=address -LIB = -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared -KOKKOS_DEVICES = OpenMP -KOKKOS_DEBUG = yes - -# --------------------------------------------------------------------- -# LAMMPS-specific settings, all OPTIONAL -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings -# see possible settings in Section 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 of manual -# can be left blank to use provided KISS FFT library -# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings -# PATH = path for FFT library -# LIB = name of FFT library - -FFT_INC = -FFT_PATH = -FFT_LIB = - -# JPEG and/or PNG library -# see discussion in Section 3.5.4 of manual -# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC -# INC = path(s) for jpeglib.h and/or png.h -# PATH = path(s) for JPEG library and/or PNG library -# LIB = name(s) of JPEG library and/or PNG library - -JPG_INC = -JPG_PATH = -JPG_LIB = - -# library for loading shared objects (defaults to -ldl, should be empty on Windows) -# uncomment to change the default - -# override DYN_LIB = - -# --------------------------------------------------------------------- -# build rules and dependencies -# do not edit this section - -include Makefile.package.settings -include Makefile.package - -EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) -EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB) -EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) -EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -# Individual dependencies - -depend : fastdep.exe $(SRC) - @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 - -fastdep.exe: ../DEPEND/fastdep.c - cc -O -o $@ $< - -sinclude .depend diff --git a/src/Si.tersoff b/src/Si.tersoff deleted file mode 100644 index fa565df42b..0000000000 --- a/src/Si.tersoff +++ /dev/null @@ -1,18 +0,0 @@ -# DATE: 2007-10-25 UNITS: metal CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 37, 6991 (1988) - -# Tersoff parameters for various elements and mixtures -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# these entries are in LAMMPS "metal" units: -# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms -# other quantities are unitless - -# This is the Si parameterization from a particular Tersoff paper: -# J. Tersoff, PRB, 37, 6991 (1988) -# See the SiCGe.tersoff file for different Si variants. - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A - -Si Si Si 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956 - 0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7 diff --git a/src/Si.tersoff.mod b/src/Si.tersoff.mod deleted file mode 100644 index 016c247638..0000000000 --- a/src/Si.tersoff.mod +++ /dev/null @@ -1,27 +0,0 @@ -# DATE: 2013-07-26 UNITS: metal CONTRIBUTOR: Unknown CITATION: Kumagai, Izumi, Hara and Sakai, Comp Mat Sci, 39, 457 (2007) - -# Modified Tersoff potential (named MOD potential) parameters for various elements and mixtures -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# these entries are in LAMMPS "metal" units: -# A,B = eV; lambda1,lambda2 = 1/Angstroms; R,D = Angstroms -# other quantities are unitless - -# MOD. This is the Si parameterization from the paper: -# [1] T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Sci., 39, 457 (2007) - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# beta, alpha, h, eta, -# beta_ters, lambda2, B, R, D, lambda1, A, n -# c1, c2, c3, c4, c5 - -# Notes -# 1) beta_ters must be equal to 1.0 -# 2) R = (R1+R2)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A) -# 3) D = (R2-R1)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A) -# 4) n = 1.0/(2*delta), where delta determined at [1] (eta*delta = 0.53298909) - -#mod -Si Si Si 1.0 2.3890327 -.365 1.0 - 1.0 1.345797 121.00047 3.0 0.3 3.2300135 3281.5905 .93810551 - 0.20173476 730418.72 1000000.0 1.0 26.0 diff --git a/src/Si.tersoff.modc b/src/Si.tersoff.modc deleted file mode 100644 index ce184960bf..0000000000 --- a/src/Si.tersoff.modc +++ /dev/null @@ -1,10 +0,0 @@ -# DATE: 2016-11-09 UNITS: metal CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown -# -# Format: -# element1 element2 element3 -# beta alpha h eta -# beta_ters lam2 B R D lam1 A -# n c1 c2 c3 c4 c5 C -Si Si Si 3.00000000 1.80536502 -0.38136087 2.16152496 -1 1.39343356 117.78072440 2.87478837 0.33090566 3.18011795 3198.51383127 -1.98633876 0.20123243 614230.04310619 996439.09714140 3.33560562 25.20963770 -0.00592042 From 894b7810b244bbba793db75e77255a907182b109 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 29 Apr 2022 09:32:24 -0600 Subject: [PATCH 118/343] whitespace --- src/KOKKOS/pair_snap_kokkos_impl.h | 4 ++-- src/KOKKOS/sna_kokkos.h | 4 ++-- src/KOKKOS/sna_kokkos_impl.h | 30 +++++++++++++++--------------- 3 files changed, 19 insertions(+), 19 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index e39f42058f..74264ca47e 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -92,8 +92,8 @@ void PairSNAPKokkos::init_style() if (host_flag) { if (lmp->kokkos->nthreads > 1) if (comm->me == 0) - utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " - "CPU thread, even if more threads are requested\n"); + utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single " + "CPU thread, even if more threads are requested\n"); PairSNAP::init_style(); return; diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 4f10a9ac0b..7ed2736947 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -315,8 +315,8 @@ inline KOKKOS_INLINE_FUNCTION void compute_duarray_cpu(const typename Kokkos::TeamPolicy::member_type& team, int, int, const real_type&, const real_type&, const real_type&, // compute_duidrj_cpu - const real_type&, const real_type&, const real_type&, const real_type&, const real_type&, - const real_type&, const real_type&); + const real_type&, const real_type&, const real_type&, const real_type&, const real_type&, + const real_type&, const real_type&); // Sets the style for the switching function // 0 = none diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index c9c1bfbb99..77130b9781 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -31,7 +31,7 @@ template inline SNAKokkos::SNAKokkos(real_type rfac0_in, int twojmax_in, real_type rmin0_in, int switch_flag_in, int bzero_flag_in, - int chem_flag_in, int bnorm_flag_in, int wselfall_flag_in, int nelements_in, int switch_inner_flag_in) + int chem_flag_in, int bnorm_flag_in, int wselfall_flag_in, int nelements_in, int switch_inner_flag_in) { LAMMPS_NS::ExecutionSpace execution_space = ExecutionSpaceFromDevice::space; host_flag = (execution_space == LAMMPS_NS::Host); @@ -1753,8 +1753,8 @@ KOKKOS_INLINE_FUNCTION void SNAKokkos::compute_duarray_cpu(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, const real_type& x, const real_type& y, const real_type& z, const real_type& z0, const real_type& r, const real_type& dz0dr, - const real_type& wj, const real_type& rcut, - const real_type& sinner, const real_type& dinner) + const real_type& wj, const real_type& rcut, + const real_type& sinner, const real_type& dinner) { real_type r0inv; real_type a_r, a_i, b_r, b_i; @@ -2247,15 +2247,15 @@ real_type SNAKokkos::compute_sfac(real_typ sfac_outer = onehalf * (cos((r - rmin0) * rcutfac) + one); } } - + if (switch_inner_flag == 0) return sfac_outer; if (switch_inner_flag == 1) { - if (r >= sinner + dinner) - return sfac_outer; + if (r >= sinner + dinner) + return sfac_outer; else if (r > sinner - dinner) { real_type rcutfac = static_cast(MY_PI2) / dinner; - return sfac_outer * - onehalf * (one - cos(static_cast(MY_PI2) + (r - sinner) * rcutfac)); + return sfac_outer * + onehalf * (one - cos(static_cast(MY_PI2) + (r - sinner) * rcutfac)); } else return zero; } return zero; // dummy return @@ -2283,7 +2283,7 @@ real_type SNAKokkos::compute_dsfac(real_ty if (switch_inner_flag == 0) return dsfac_outer; if (switch_inner_flag == 1) { - if (r >= sinner + dinner) + if (r >= sinner + dinner) return dsfac_outer; else if (r > sinner - dinner) { @@ -2291,12 +2291,12 @@ real_type SNAKokkos::compute_dsfac(real_ty if (switch_flag == 0) sfac_outer = one; if (switch_flag == 1) { - if (r <= rmin0) sfac_outer = one; - else if (r > rcut) sfac_outer = zero; - else { - real_type rcutfac = static_cast(MY_PI) / (rcut - rmin0); - sfac_outer = onehalf * (cos((r - rmin0) * rcutfac) + one); - } + if (r <= rmin0) sfac_outer = one; + else if (r > rcut) sfac_outer = zero; + else { + real_type rcutfac = static_cast(MY_PI) / (rcut - rmin0); + sfac_outer = onehalf * (cos((r - rmin0) * rcutfac) + one); + } } // calculate sfac_inner From 2f8e70818405ddca27ad478456fd495eeb336973 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 29 Apr 2022 09:37:27 -0600 Subject: [PATCH 119/343] more whitespace --- src/KOKKOS/pair_snap_kokkos.h | 16 ++++++++-------- src/KOKKOS/sna_kokkos.h | 25 +++++++++++++------------ 2 files changed, 21 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 1c0bf38699..2cd0003478 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -73,7 +73,7 @@ struct TagPairSNAPComputeDeidrjCPU{}; template class PairSNAPKokkos : public PairSNAP { -public: + public: enum {EnabledNeighFlags=FULL|HALF|HALFTHREAD}; enum {COUL_FLAG=0}; typedef DeviceType device_type; @@ -228,7 +228,7 @@ public: const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; -protected: + protected: typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; @@ -252,9 +252,9 @@ protected: void allocate() override; //void read_files(char *, char *); /*template -inline int equal(double* x,double* y); + inline int equal(double* x,double* y); template -inline double dist2(double* x,double* y); + inline double dist2(double* x,double* y); double extra_cutoff(); void load_balance(); void set_sna_to_shared(int snaid,int i); @@ -331,10 +331,10 @@ inline double dist2(double* x,double* y); template class PairSNAPKokkosDevice : public PairSNAPKokkos { -private: + private: using Base = PairSNAPKokkos; -public: + public: PairSNAPKokkosDevice(class LAMMPS *); @@ -350,10 +350,10 @@ public: template class PairSNAPKokkosHost : public PairSNAPKokkos { -private: + private: using Base = PairSNAPKokkos; -public: + public: PairSNAPKokkosHost(class LAMMPS *); diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 7ed2736947..fe70129660 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -64,7 +64,7 @@ struct alignas(8) FullHalfMapper { template class SNAKokkos { -public: + public: using real_type = real_type_; using complex = SNAComplex; static constexpr int vector_length = vector_length_; @@ -97,21 +97,22 @@ public: typedef Kokkos::View t_sna_3c3; typedef Kokkos::View t_sna_5c; -inline + inline SNAKokkos() {}; + KOKKOS_INLINE_FUNCTION SNAKokkos(const SNAKokkos& sna, const typename Kokkos::TeamPolicy::member_type& team); -inline -SNAKokkos(real_type, int, real_type, int, int, int, int, int, int, int); + inline + SNAKokkos(real_type, int, real_type, int, int, int, int, int, int, int); KOKKOS_INLINE_FUNCTION ~SNAKokkos(); -inline + inline void build_indexlist(); // SNAKokkos() -inline + inline void init(); // double memory_usage(); @@ -257,7 +258,7 @@ inline int ndoubles; int ntriples; -private: + private: real_type rmin0, rfac0; //use indexlist instead of loops, constructor generates these @@ -266,13 +267,13 @@ private: Kokkos::View idxb; Kokkos::View idxcg_block; -public: + public: Kokkos::View idxu_block; Kokkos::View idxu_half_block; Kokkos::View idxu_cache_block; Kokkos::View idxu_full_half; -private: + private: Kokkos::View idxz_block; Kokkos::View idxb_block; @@ -292,10 +293,10 @@ private: KOKKOS_INLINE_FUNCTION void create_thread_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team); // SNAKokkos() -inline + inline void init_clebsch_gordan(); // init() -inline + inline void init_rootpqarray(); // init() KOKKOS_INLINE_FUNCTION @@ -310,7 +311,7 @@ inline inline double deltacg(int, int, int); // init_clebsch_gordan -inline + inline int compute_ncoeff(); // SNAKokkos() KOKKOS_INLINE_FUNCTION void compute_duarray_cpu(const typename Kokkos::TeamPolicy::member_type& team, int, int, From df76673beed86f79b9ddd61c7d29ed70850246e0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 29 Apr 2022 10:10:36 -0600 Subject: [PATCH 120/343] bdim --> adim in fix adapt --- src/fix_adapt.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index edaa5c9866..c54e569c3a 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -428,7 +428,7 @@ void FixAdapt::init() if (ad->angle == nullptr ) error->all(FLERR,"Fix adapt angle style does not exist"); - void *ptr = ad->angle->extract(ad->aparam,ad->bdim); + void *ptr = ad->angle->extract(ad->aparam,ad->adim); if (ptr == nullptr) error->all(FLERR,"Fix adapt angle style param not supported"); From 37d2d9e013f480afca3cf50ef9f7ee4a32453a31 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 29 Apr 2022 10:56:34 -0600 Subject: [PATCH 121/343] Remove trailing spaces --- doc/src/compute_sna_atom.rst | 4 ++-- src/ML-SNAP/pair_snap.cpp | 6 +++--- src/ML-SNAP/sna.cpp | 12 ++++++------ 3 files changed, 11 insertions(+), 11 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index e34c9a8889..54a6df02a2 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -335,7 +335,7 @@ where the switching region is centered at :math:`S_{inner}` and it extends a dis to the left and to the right of this. With this option, additional keywords *sinner* and *dinner* must be used, each followed by *ntypes* -values for :math:`S_{inner}` and :math:`D_{inner}`, respectively. +values for :math:`S_{inner}` and :math:`D_{inner}`, respectively. When the central atom and the neighbor atom have different types, the values of :math:`S_{inner}` and :math:`D_{inner}` are the arithmetic means of the values for both types. @@ -458,7 +458,7 @@ Default The optional keyword defaults are *rmin0* = 0, *switchflag* = 1, *bzeroflag* = 1, *quadraticflag* = 0, -*bnormflag* = 0, *wselfallflag* = 0, *switchinnerflag* = 0, +*bnormflag* = 0, *wselfallflag* = 0, *switchinnerflag* = 0, ---------- diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 56c3250c3f..07a8237ab5 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -694,11 +694,11 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if ((int)words.size() != nelements+1) error->all(FLERR,"Incorrect SNAP parameter file"); - + // innerlogstr collects all values of sinner or dinner for log output below std::string innerlogstr; - + int iword = 1; if (keywd == "sinner") { @@ -718,7 +718,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) } dinnerflag = 1; } - + if (comm->me == 0) utils::logmesg(lmp,"SNAP keyword {} {} ... \n", keywd, innerlogstr); diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp index 2b86774d5b..33937b9c45 100644 --- a/src/ML-SNAP/sna.cpp +++ b/src/ML-SNAP/sna.cpp @@ -1552,7 +1552,7 @@ double SNA::compute_sfac(double r, double rcut, double sinner, double dinner) sfac *= 0.5 * (1.0 - cos(MY_PI2 + (r - sinner) * rcutfac)); } else sfac = 0.0; } - + return sfac; } @@ -1568,14 +1568,14 @@ double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner) double rcutfac = MY_PI / (rcut - rmin0); dsfac_outer = -0.5 * sin((r - rmin0) * rcutfac) * rcutfac; } - - // some duplicated computation, but rarely visited + + // some duplicated computation, but rarely visited if (switch_inner_flag == 1 && r < sinner + dinner) { if (r > sinner - dinner) { // calculate sfac_outer - + if (switch_flag == 0) sfac_outer = 1.0; else if (r <= rmin0) sfac_outer = 1.0; else if (r > rcut) sfac_outer = 0.0; @@ -1585,14 +1585,14 @@ double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner) } // calculate sfac_inner - + double rcutfac = MY_PI2 / dinner; sfac_inner = 0.5 * (1.0 - cos(MY_PI2 + (r - sinner) * rcutfac)); dsfac_inner = 0.5 * rcutfac * sin(MY_PI2 + (r - sinner) * rcutfac); dsfac = dsfac_outer*sfac_inner + sfac_outer*dsfac_inner; } else dsfac = 0.0; } else dsfac = dsfac_outer; - + return dsfac; } From f09e886fd21120eb39ba010c4c9e197cfb406abd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 15:10:57 -0400 Subject: [PATCH 122/343] remove unused function --- src/ELECTRODE/electrode_matrix.h | 1 - 1 file changed, 1 deletion(-) diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h index adca337b01..7ab9ddd4cd 100644 --- a/src/ELECTRODE/electrode_matrix.h +++ b/src/ELECTRODE/electrode_matrix.h @@ -51,7 +51,6 @@ class ElectrodeMatrix : protected Pointers { void pair_contribution(double **); void self_contribution(double **); void tf_contribution(double **); - double calc_erfc(double); }; } // namespace LAMMPS_NS From 80c716b81fdb96705199be887640e6d38e6671eb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 15:11:11 -0400 Subject: [PATCH 123/343] update false positives --- doc/utils/sphinx-config/false_positives.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 2d97b81e66..6cff952aba 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2015,6 +2015,7 @@ mesoscopic metadata metadynamics Metadynamics +metallicity Methfessel methine Metin @@ -2775,6 +2776,7 @@ qopenmp qoverride qqr qqrd +Qsb qtb quadratically quadrupolar @@ -2946,6 +2948,7 @@ Rmin RMS rmsd rnage +rng rNEMD ro Rochus From d0938ce3980e005952ee5d493360c30f05ce9a7e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 15:13:47 -0400 Subject: [PATCH 124/343] apply clang-format --- src/ELECTRODE/electrode_kspace.h | 2 +- src/ELECTRODE/ewald_electrode.h | 2 +- src/ELECTRODE/fix_electrode_conp.cpp | 7 +++---- src/ELECTRODE/pppm_electrode.h | 2 +- 4 files changed, 6 insertions(+), 7 deletions(-) diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h index e9753b3ceb..21b3b46054 100644 --- a/src/ELECTRODE/electrode_kspace.h +++ b/src/ELECTRODE/electrode_kspace.h @@ -24,7 +24,7 @@ namespace LAMMPS_NS { class ElectrodeKSpace { public: virtual void compute_vector(double *, int, int, bool) = 0; - virtual void compute_vector_corr(double*, int, int, bool) = 0; + virtual void compute_vector_corr(double *, int, int, bool) = 0; virtual void compute_matrix(bigint *, double **, bool) = 0; virtual void compute_matrix_corr(bigint *, double **) = 0; }; diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h index ae5cca4040..ce9284fc66 100644 --- a/src/ELECTRODE/ewald_electrode.h +++ b/src/ELECTRODE/ewald_electrode.h @@ -40,7 +40,7 @@ class EwaldElectrode : public Ewald, public ElectrodeKSpace { // k-space part of coulomb matrix computation void compute_vector(double *, int, int, bool) override; - void compute_vector_corr(double*, int, int, bool) override; + void compute_vector_corr(double *, int, int, bool) override; void compute_matrix(bigint *, double **, bool) override; void compute_matrix_corr(bigint *, double **) override; diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 5ac28cd121..d6180e3064 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -22,8 +22,8 @@ #include "compute.h" #include "domain.h" #include "electrode_accel_interface.h" -#include "electrode_matrix.h" #include "electrode_math.h" +#include "electrode_matrix.h" #include "electrode_vector.h" #include "error.h" #include "force.h" @@ -539,8 +539,8 @@ void FixElectrodeConp::setup_post_neighbor() compute_macro_matrices(); MPI_Barrier(world); if (timer_flag && (comm->me == 0)) - utils::logmesg(lmp, - fmt::format("SD-vector and macro matrices time: {:.4g} s\n", MPI_Wtime() - start)); + utils::logmesg( + lmp, fmt::format("SD-vector and macro matrices time: {:.4g} s\n", MPI_Wtime() - start)); // initial charges and b vector update_charges(); @@ -1288,4 +1288,3 @@ void FixElectrodeConp::unpack_reverse_comm(int n, int *list, double *buf) { for (int i = 0; i < n; i++) { potential_i[list[i]] += buf[i]; } } - diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h index 8aba681c18..8e3b86c932 100644 --- a/src/ELECTRODE/pppm_electrode.h +++ b/src/ELECTRODE/pppm_electrode.h @@ -60,7 +60,7 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace { void compute(int, int) override; void compute_vector(double *, int, int, bool) override; - void compute_vector_corr(double*, int, int, bool) override; + void compute_vector_corr(double *, int, int, bool) override; void compute_matrix(bigint *, double **, bool) override; void compute_matrix_corr(bigint *, double **) override; From 5e18f154351235d7d34e6ac7364dd1c46be984aa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 15:29:04 -0400 Subject: [PATCH 125/343] remove unused variables --- src/ELECTRODE/electrode_matrix.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 475c1e3e3e..eca497344b 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -100,7 +100,7 @@ void ElectrodeMatrix::pair_contribution(double **array) { int inum, jnum, itype, jtype; double xtmp, ytmp, ztmp, delx, dely, delz; - double r, rinv, rsq, grij, etarij, expm2, t, erfc, aij; + double r, rinv, rsq, aij; int *ilist, *jlist, *numneigh, **firstneigh; double **x = atom->x; From 514bfe77dfee01462d9d225ab88af3981d56918a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 17:33:37 -0400 Subject: [PATCH 126/343] apply changes suggested by @sjplimp --- doc/src/fix_ave_time.rst | 18 ++++++++++-------- doc/src/fix_modify.rst | 17 ++++++++--------- 2 files changed, 18 insertions(+), 17 deletions(-) diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index 4b25e7c174..674a431e0d 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -261,13 +261,15 @@ column of numbers for each input value. For *mode* = vector, an array of numbers is written each time output is performed. The number of rows is the length of the input vectors, and the number of columns is the number of values. Thus the file ends up to be a series of these array -sections. If the filename ends in '.yaml' or '.yml' then the output -format is conforming to the `YAML standard `_ which -allows to easily import that data into tools and scripts that support -reading YAML files. The :doc:`structured data Howto -` contains examples for parsing and plotting such -data with very little programming effort in Python using the *pyyaml*, -*pandas*, and *matplotlib* packages. +sections. + +If the filename ends in '.yaml' or '.yml' then the output format +conforms to the `YAML standard `_ which allows +easy import that data into tools and scripts that support reading YAML +files. The :doc:`structured data Howto ` contains +examples for parsing and plotting such data with very little programming +effort in Python using the *pyyaml*, *pandas*, and *matplotlib* +packages. The *overwrite* keyword will continuously overwrite the output file with the latest output, so that it only contains one timestep worth of @@ -314,7 +316,7 @@ Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" No information about this fix is written to :doc:`binary restart files -`. The :doc:`fix_modify colname ` options can be +`. The :doc:`fix_modify colname ` option can be used to change the name of the column in the output file. When writing a YAML format file this name will be in the list of keywords. diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst index 9f5f0b3d90..e0cf3a34c7 100644 --- a/doc/src/fix_modify.rst +++ b/doc/src/fix_modify.rst @@ -12,24 +12,23 @@ Syntax * fix-ID = ID of the fix to modify * one or more keyword/value pairs may be appended -* keyword = *temp* or *press* or *energy* or *virial* or *respa* or *dynamic/dof* or *bodyforces* or *colname* +* keyword = *bodyforces* or *colname* or *dynamic/dof* or *energy* or *press* or *respa* or *temp* or *virial* .. parsed-literal:: - *temp* value = compute ID that calculates a temperature - *press* value = compute ID that calculates a pressure - *energy* value = *yes* or *no* - *virial* value = *yes* or *no* - *respa* value = *1* to *max respa level* or *0* (for outermost level) - *dynamic/dof* value = *yes* or *no* - yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature *bodyforces* value = *early* or *late* early/late = compute rigid-body forces/torques early or late in the timestep *colname* values = ID string string = new column header name ID = integer from 1 to N, or integer from -1 to -N, where N = # of quantities being output *or* a fix output property keyword or reference to compute, fix, property or variable. - + *dynamic/dof* value = *yes* or *no* + yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature + *energy* value = *yes* or *no* + *press* value = compute ID that calculates a pressure + *respa* value = *1* to *max respa level* or *0* (for outermost level) + *temp* value = compute ID that calculates a temperature + *virial* value = *yes* or *no* Examples """""""" From ee8d8042e6cd210b164ff200d575a452e8e0e5fa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 17:42:23 -0400 Subject: [PATCH 127/343] add example for YAML processing with Perl --- doc/src/Howto_structured_data.rst | 37 +++++++++++++++++++++++++++++-- 1 file changed, 35 insertions(+), 2 deletions(-) diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index deadb72fc7..4ea6c28086 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -120,7 +120,7 @@ Depending on the kind of data being written, organization of the data or the specific syntax used may change, but the principles are very similar and all files should be readable with a suitable YAML parser. -Processing scalar data with Pandas +Processing scalar data with Python ---------------------------------- .. figure:: JPG/thermo_bondeng.png @@ -166,7 +166,7 @@ colname ` command. fig = df.plot(x='Step', y=['E_bond', 'E_angle', 'E_dihed', 'E_impro'], ylabel='Energy in kcal/mol') plt.savefig('thermo_bondeng.png') -Processing vector data with Pandas +Processing vector data with Python ---------------------------------- Global *vector* data as produced by :doc:`fix ave/time ` @@ -208,6 +208,39 @@ frame. print(df['Pressure'].loc[idx[200:300, 0:2]]) +Processing scalar data with Perl +-------------------------------- + +The ease of processing YAML data is not limited to Python. Here is an +example for extracting and processing a LAMMPS log file with Perl instead. + +.. code-block:: perl + + use YAML::XS; + + open(LOG, "log.lammps") or die("could not open log.lammps: $!"); + my $file = ""; + while(my $line = ) { + if ($line =~ /^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)/) { + $file .= $line; + } + } + close(LOG); + + # convert YAML to perl as nested hash and array references + my $thermo = Load $file; + + # convert references to real arrays + my @keywords = @{$thermo->{'keywords'}}; + my @data = @{$thermo->{'data'}}; + + # print first two columns + print("$keywords[0] $keywords[1]\n"); + foreach (@data) { + print("${$_}[0] ${$_}[1]\n"); + } + + Writing continuous data during a simulation =========================================== From cac9fcaf86dbb336fa4a8f384d8c63a1ac21d73d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 20:18:50 -0400 Subject: [PATCH 128/343] cannot build ELECTRODE package by default on native windows because it requires BLAS --- cmake/presets/windows.cmake | 1 - 1 file changed, 1 deletion(-) diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 14bedb6575..c83b16d855 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -18,7 +18,6 @@ set(WIN_PACKAGES DPD-REACT DPD-SMOOTH DRUDE - ELECTRODE EFF EXTRA-COMPUTE EXTRA-DUMP From 9c45af773053519c2ed00dee5cd98945ebc848fb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 20:53:57 -0400 Subject: [PATCH 129/343] avoid potential 32-bit integer overflow --- src/ELECTRODE/pppm_electrode.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index eeadd1134c..9733c47b14 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -670,7 +670,7 @@ void PPPMElectrode::compute_matrix(bigint *imat, double **matrix, bool timer_fla compute(1, 0); // fft green's function k -> r - std::vector greens_real(nz_pppm * ny_pppm * nx_pppm, 0.); + std::vector greens_real((std::size_t) nz_pppm * ny_pppm * nx_pppm, 0.0); for (int i = 0, n = 0; i < nfft; i++) { work2[n++] = greensfn[i]; work2[n++] = ZEROF; From 31d6af6114351ea1ea98f3e247ca31b5245ee22f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 21:53:38 -0400 Subject: [PATCH 130/343] add delete_atoms "variable" option --- doc/src/delete_atoms.rst | 11 ++++++++++- src/delete_atoms.cpp | 37 ++++++++++++++++++++++++++++++++++++- src/delete_atoms.h | 1 + 3 files changed, 47 insertions(+), 2 deletions(-) diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index f78f295011..ee1273239d 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* +* style = *group* or *region* or *overlap* or *porosity* or *variable* .. parsed-literal:: @@ -26,6 +26,7 @@ Syntax or NULL to only impose the group criterion fraction = delete this fraction of atoms seed = random number seed (positive integer) + *variable* args = variable-name * zero or more keyword/value pairs may be appended * keyword = *compress* or *bond* or *mol* @@ -47,6 +48,7 @@ Examples 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 + detele_atoms variable checkers Description """"""""""" @@ -91,6 +93,13 @@ 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 style *variable*, all atoms for which the atom-style variable with +the given name evaluates to non-zero will be deleted. Additional atoms +can be deleted if they are in a molecule for which one or more atoms +were deleted within the region; see the *mol* keyword discussion below. +This options allows to apply complex selections of atoms not covered +by the options listed above. + 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 8524d44b07..42b5b2cc62 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -24,6 +24,8 @@ #include "domain.h" #include "error.h" #include "force.h" +#include "input.h" +#include "variable.h" #include "group.h" #include "memory.h" #include "modify.h" @@ -69,7 +71,8 @@ void DeleteAtoms::command(int narg, char **arg) else if (strcmp(arg[0],"region") == 0) 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 error->all(FLERR,"Illegal delete_atoms command"); + else if (strcmp(arg[0],"variable") == 0) delete_variable(narg,arg); + else error->all(FLERR,"Unknown delete_atoms sub-command: {}", arg[0]); if (allflag) { int igroup = group->find("all"); @@ -453,6 +456,38 @@ void DeleteAtoms::delete_porosity(int narg, char **arg) delete random; } +/* ---------------------------------------------------------------------- + delete all as flagged by non-zero atom style variable +------------------------------------------------------------------------- */ + +void DeleteAtoms::delete_variable(int narg, char **arg) +{ + if (narg < 2) utils::missing_cmd_args(FLERR,"delete_atoms variable", error); + + int ivar = input->variable->find(arg[1]); + if (ivar < 0) error->all(FLERR, "Variable name {} for delete_atoms does not exist", arg[1]); + if (!input->variable->atomstyle(ivar)) + error->all(FLERR,"Variable {} for delete_atoms is invalid style", arg[1]); + + // consume remaining options + + options(narg-2,&arg[2]); + + // aflag = evaluation of per-atom variable + + const int nlocal = atom->nlocal; + double *aflag; + memory->create(dlist,nlocal,"delete_atoms:dlist"); + memory->create(aflag,nlocal,"group:aflag"); + input->variable->compute_atom(ivar,0,aflag,1,0); + + // delete if per-atom variable evaluated to non-zero + + for (int i = 0; i < nlocal; i++) dlist[i] = (aflag[i] == 0.0) ? 0 : 1; + + memory->destroy(aflag); +} + /* ---------------------------------------------------------------------- delete all topology interactions that include deleted atoms ------------------------------------------------------------------------- */ diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 33333a1ff4..633cb5a9a0 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -39,6 +39,7 @@ class DeleteAtoms : public Command { void delete_region(int, char **); void delete_overlap(int, char **); void delete_porosity(int, char **); + void delete_variable(int, char **); void delete_bond(); void delete_molecule(); From f5113aa84af9282bc108c66cea982dac998eb62f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 21:59:37 -0400 Subject: [PATCH 131/343] better error messages --- src/delete_atoms.cpp | 39 ++++++++++++++++++--------------------- 1 file changed, 18 insertions(+), 21 deletions(-) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 42b5b2cc62..c9d3abed72 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -51,7 +51,7 @@ void DeleteAtoms::command(int narg, char **arg) { if (domain->box_exist == 0) error->all(FLERR,"Delete_atoms command before simulation box is defined"); - if (narg < 1) error->all(FLERR,"Illegal delete_atoms command"); + if (narg < 1) utils::missing_cmd_args(FLERR,"delete_atoms", error); if (atom->tag_enable == 0) error->all(FLERR,"Cannot use delete_atoms unless atoms have IDs"); @@ -179,15 +179,12 @@ void DeleteAtoms::command(int narg, char **arg) bigint ndelete_impropers = nimpropers_previous - atom->nimpropers; if (comm->me == 0) { - std::string mesg = fmt::format("Deleted {} atoms, new total = {}\n", - ndelete,atom->natoms); + std::string mesg = fmt::format("Deleted {} atoms, new total = {}\n", ndelete, atom->natoms); if (bond_flag || mol_flag) { if (nbonds_previous) - mesg += fmt::format("Deleted {} bonds, new total = {}\n", - ndelete_bonds,atom->nbonds); + mesg += fmt::format("Deleted {} bonds, new total = {}\n", ndelete_bonds, atom->nbonds); if (nangles_previous) - mesg += fmt::format("Deleted {} angles, new total = {}\n", - ndelete_angles,atom->nangles); + mesg += fmt::format("Deleted {} angles, new total = {}\n", ndelete_angles, atom->nangles); if (ndihedrals_previous) mesg += fmt::format("Deleted {} dihedrals, new total = {}\n", ndelete_dihedrals,atom->ndihedrals); @@ -205,10 +202,10 @@ void DeleteAtoms::command(int narg, char **arg) void DeleteAtoms::delete_group(int narg, char **arg) { - if (narg < 2) error->all(FLERR,"Illegal delete_atoms command"); + if (narg < 2) utils::missing_cmd_args(FLERR,"delete_atoms group", error); int igroup = group->find(arg[1]); - if (igroup == -1) error->all(FLERR,"Could not find delete_atoms group ID"); + if (igroup == -1) error->all(FLERR,"Could not find delete_atoms group ID {}", arg[1]); options(narg-2,&arg[2]); // check for special case of group = all @@ -237,10 +234,10 @@ void DeleteAtoms::delete_group(int narg, char **arg) void DeleteAtoms::delete_region(int narg, char **arg) { - if (narg < 2) error->all(FLERR,"Illegal delete_atoms command"); + if (narg < 2) utils::missing_cmd_args(FLERR,"delete_atoms region", error); auto iregion = domain->get_region_by_id(arg[1]); - if (!iregion) error->all(FLERR,"Could not find delete_atoms region ID"); + if (!iregion) error->all(FLERR,"Could not find delete_atoms region ID {}", arg[1]); iregion->prematch(); options(narg-2,&arg[2]); @@ -266,7 +263,7 @@ void DeleteAtoms::delete_region(int narg, char **arg) void DeleteAtoms::delete_overlap(int narg, char **arg) { - if (narg < 4) error->all(FLERR,"Illegal delete_atoms command"); + if (narg < 4) utils::missing_cmd_args(FLERR,"delete_atoms overlap", error); // read args @@ -276,7 +273,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) int igroup1 = group->find(arg[2]); int igroup2 = group->find(arg[3]); if (igroup1 < 0 || igroup2 < 0) - error->all(FLERR,"Could not find delete_atoms group ID"); + error->all(FLERR,"Could not find delete_atoms group ID {}", arg[1]); options(narg-4,&arg[4]); int group1bit = group->bitmask[igroup1]; @@ -418,14 +415,14 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) void DeleteAtoms::delete_porosity(int narg, char **arg) { - if (narg < 5) error->all(FLERR,"Illegal delete_atoms command"); + if (narg < 5) utils::missing_cmd_args(FLERR,"delete_atoms porosity", error); int igroup = group->find(arg[1]); - if (igroup == -1) error->all(FLERR,"Could not find delete_atoms group ID"); + if (igroup == -1) error->all(FLERR,"Could not find delete_atoms porosity group ID {}", arg[1]); auto iregion = domain->get_region_by_id(arg[2]); if (!iregion && (strcmp(arg[2],"NULL") != 0)) - error->all(FLERR,"Could not find delete_atoms region ID"); + error->all(FLERR,"Could not find delete_atoms porosity region ID {}", arg[2]); double porosity_fraction = utils::numeric(FLERR,arg[3],false,lmp); int seed = utils::inumeric(FLERR,arg[4],false,lmp); @@ -776,23 +773,23 @@ void DeleteAtoms::options(int narg, char **arg) int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"compress") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal delete_atoms command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"delete_atoms compress", error); compress_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"bond") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal delete_atoms command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"delete_atoms bond", error); if (atom->molecular == Atom::ATOMIC) - error->all(FLERR,"Cannot delete_atoms bond yes for non-molecular systems"); + error->all(FLERR,"Cannot use delete_atoms bond yes for non-molecular systems"); if (atom->molecular == Atom::TEMPLATE) error->all(FLERR,"Cannot use delete_atoms bond yes with atom_style template"); bond_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"mol") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal delete_atoms command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"delete_atoms mol", error); if (atom->molecule_flag == 0) error->all(FLERR,"Delete_atoms mol yes requires atom attribute molecule"); mol_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Illegal delete_atoms command"); + } else error->all(FLERR,"Unknown delete_atoms option: {}",arg[iarg]); } } From 2f599bace156ae35deca61433427e3f6ed24be14 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 22:01:34 -0400 Subject: [PATCH 132/343] enable and apply clang-format --- src/delete_atoms.cpp | 270 ++++++++++++++++++++++--------------------- 1 file changed, 138 insertions(+), 132 deletions(-) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index c9d3abed72..3646da36d4 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -24,9 +23,8 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "input.h" -#include "variable.h" #include "group.h" +#include "input.h" #include "memory.h" #include "modify.h" #include "molecule.h" @@ -34,6 +32,7 @@ #include "neighbor.h" #include "random_mars.h" #include "region.h" +#include "variable.h" #include #include @@ -50,10 +49,9 @@ DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Command(lmp) {} void DeleteAtoms::command(int narg, char **arg) { if (domain->box_exist == 0) - error->all(FLERR,"Delete_atoms command before simulation box is defined"); - if (narg < 1) utils::missing_cmd_args(FLERR,"delete_atoms", error); - if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use delete_atoms unless atoms have IDs"); + error->all(FLERR, "Delete_atoms command before simulation box is defined"); + if (narg < 1) utils::missing_cmd_args(FLERR, "delete_atoms", error); + if (atom->tag_enable == 0) error->all(FLERR, "Cannot use delete_atoms unless atoms have IDs"); // store state before delete @@ -67,27 +65,33 @@ void DeleteAtoms::command(int narg, char **arg) allflag = 0; - if (strcmp(arg[0],"group") == 0) delete_group(narg,arg); - else if (strcmp(arg[0],"region") == 0) 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],"variable") == 0) delete_variable(narg,arg); - else error->all(FLERR,"Unknown delete_atoms sub-command: {}", arg[0]); + if (strcmp(arg[0], "group") == 0) + delete_group(narg, arg); + else if (strcmp(arg[0], "region") == 0) + 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], "variable") == 0) + delete_variable(narg, arg); + else + error->all(FLERR, "Unknown delete_atoms sub-command: {}", arg[0]); if (allflag) { int igroup = group->find("all"); - if ((igroup >= 0) && - modify->check_rigid_group_overlap(group->bitmask[igroup])) - error->warning(FLERR,"Attempting to delete atoms in rigid bodies"); + if ((igroup >= 0) && modify->check_rigid_group_overlap(group->bitmask[igroup])) + error->warning(FLERR, "Attempting to delete atoms in rigid bodies"); } else { if (modify->check_rigid_list_overlap(dlist)) - error->warning(FLERR,"Attempting to delete atoms in rigid bodies"); + error->warning(FLERR, "Attempting to delete atoms in rigid bodies"); } // if allflag = 1, just reset atom->nlocal // else delete atoms one by one - if (allflag) atom->nlocal = 0; + if (allflag) + atom->nlocal = 0; else { // optionally delete additional bonds or atoms in molecules @@ -104,10 +108,11 @@ void DeleteAtoms::command(int narg, char **arg) int i = 0; while (i < nlocal) { if (dlist[i]) { - avec->copy(nlocal-1,i,1); - dlist[i] = dlist[nlocal-1]; + avec->copy(nlocal - 1, i, 1); + dlist[i] = dlist[nlocal - 1]; nlocal--; - } else i++; + } else + i++; } atom->nlocal = nlocal; @@ -125,38 +130,37 @@ void DeleteAtoms::command(int narg, char **arg) for (int i = 0; i < nlocal; i++) tag[i] = 0; atom->tag_extend(); } else if (comm->me == 0) - error->warning(FLERR,"Ignoring 'compress yes' for molecular system"); + error->warning(FLERR, "Ignoring 'compress yes' for molecular system"); } // reset atom->natoms and also topology counts bigint nblocal = atom->nlocal; - MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nblocal, &atom->natoms, 1, MPI_LMP_BIGINT, MPI_SUM, world); // reset bonus data counts - auto avec_ellipsoid = - dynamic_cast( atom->style_match("ellipsoid")); - auto avec_line = dynamic_cast( atom->style_match("line")); - auto avec_tri = dynamic_cast( atom->style_match("tri")); - auto avec_body = dynamic_cast( atom->style_match("body")); + auto avec_ellipsoid = dynamic_cast(atom->style_match("ellipsoid")); + auto avec_line = dynamic_cast(atom->style_match("line")); + auto avec_tri = dynamic_cast(atom->style_match("tri")); + auto avec_body = dynamic_cast(atom->style_match("body")); bigint nlocal_bonus; if (atom->nellipsoids > 0) { nlocal_bonus = avec_ellipsoid->nlocal_bonus; - MPI_Allreduce(&nlocal_bonus,&atom->nellipsoids,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nlocal_bonus, &atom->nellipsoids, 1, MPI_LMP_BIGINT, MPI_SUM, world); } if (atom->nlines > 0) { nlocal_bonus = avec_line->nlocal_bonus; - MPI_Allreduce(&nlocal_bonus,&atom->nlines,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nlocal_bonus, &atom->nlines, 1, MPI_LMP_BIGINT, MPI_SUM, world); } if (atom->ntris > 0) { nlocal_bonus = avec_tri->nlocal_bonus; - MPI_Allreduce(&nlocal_bonus,&atom->ntris,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nlocal_bonus, &atom->ntris, 1, MPI_LMP_BIGINT, MPI_SUM, world); } if (atom->nbodies > 0) { nlocal_bonus = avec_body->nlocal_bonus; - MPI_Allreduce(&nlocal_bonus,&atom->nbodies,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nlocal_bonus, &atom->nbodies, 1, MPI_LMP_BIGINT, MPI_SUM, world); } // reset atom->map if it exists @@ -186,13 +190,13 @@ void DeleteAtoms::command(int narg, char **arg) if (nangles_previous) mesg += fmt::format("Deleted {} angles, new total = {}\n", ndelete_angles, atom->nangles); if (ndihedrals_previous) - mesg += fmt::format("Deleted {} dihedrals, new total = {}\n", - ndelete_dihedrals,atom->ndihedrals); + mesg += fmt::format("Deleted {} dihedrals, new total = {}\n", ndelete_dihedrals, + atom->ndihedrals); if (nimpropers_previous) - mesg += fmt::format("Deleted {} impropers, new total = {}\n", - ndelete_impropers,atom->nimpropers); + mesg += fmt::format("Deleted {} impropers, new total = {}\n", ndelete_impropers, + atom->nimpropers); } - utils::logmesg(lmp,mesg); + utils::logmesg(lmp, mesg); } } @@ -202,15 +206,15 @@ void DeleteAtoms::command(int narg, char **arg) void DeleteAtoms::delete_group(int narg, char **arg) { - if (narg < 2) utils::missing_cmd_args(FLERR,"delete_atoms group", error); + if (narg < 2) utils::missing_cmd_args(FLERR, "delete_atoms group", error); int igroup = group->find(arg[1]); - if (igroup == -1) error->all(FLERR,"Could not find delete_atoms group ID {}", arg[1]); - options(narg-2,&arg[2]); + if (igroup == -1) error->all(FLERR, "Could not find delete_atoms group ID {}", arg[1]); + options(narg - 2, &arg[2]); // check for special case of group = all - if (strcmp(arg[1],"all") == 0) { + if (strcmp(arg[1], "all") == 0) { allflag = 1; return; } @@ -218,7 +222,7 @@ void DeleteAtoms::delete_group(int narg, char **arg) // allocate and initialize deletion list int nlocal = atom->nlocal; - memory->create(dlist,nlocal,"delete_atoms:dlist"); + memory->create(dlist, nlocal, "delete_atoms:dlist"); for (int i = 0; i < nlocal; i++) dlist[i] = 0; int *mask = atom->mask; @@ -234,24 +238,24 @@ void DeleteAtoms::delete_group(int narg, char **arg) void DeleteAtoms::delete_region(int narg, char **arg) { - if (narg < 2) utils::missing_cmd_args(FLERR,"delete_atoms region", error); + if (narg < 2) utils::missing_cmd_args(FLERR, "delete_atoms region", error); auto iregion = domain->get_region_by_id(arg[1]); - if (!iregion) error->all(FLERR,"Could not find delete_atoms region ID {}", arg[1]); + if (!iregion) error->all(FLERR, "Could not find delete_atoms region ID {}", arg[1]); iregion->prematch(); - options(narg-2,&arg[2]); + options(narg - 2, &arg[2]); // allocate and initialize deletion list int nlocal = atom->nlocal; - memory->create(dlist,nlocal,"delete_atoms:dlist"); + memory->create(dlist, nlocal, "delete_atoms:dlist"); for (int i = 0; i < nlocal; i++) dlist[i] = 0; double **x = atom->x; for (int i = 0; i < nlocal; i++) - if (iregion->match(x[i][0],x[i][1],x[i][2])) dlist[i] = 1; + if (iregion->match(x[i][0], x[i][1], x[i][2])) dlist[i] = 1; } /* ---------------------------------------------------------------------- @@ -263,23 +267,23 @@ void DeleteAtoms::delete_region(int narg, char **arg) void DeleteAtoms::delete_overlap(int narg, char **arg) { - if (narg < 4) utils::missing_cmd_args(FLERR,"delete_atoms overlap", error); + if (narg < 4) utils::missing_cmd_args(FLERR, "delete_atoms overlap", error); // read args - double cut = utils::numeric(FLERR,arg[1],false,lmp); - double cutsq = cut*cut; + double cut = utils::numeric(FLERR, arg[1], false, lmp); + double cutsq = cut * cut; int igroup1 = group->find(arg[2]); int igroup2 = group->find(arg[3]); if (igroup1 < 0 || igroup2 < 0) - error->all(FLERR,"Could not find delete_atoms group ID {}", arg[1]); - options(narg-4,&arg[4]); + error->all(FLERR, "Could not find delete_atoms group ID {}", arg[1]); + options(narg - 4, &arg[4]); int group1bit = group->bitmask[igroup1]; int group2bit = group->bitmask[igroup2]; - if (comm->me == 0) utils::logmesg(lmp,"System init for delete_atoms ...\n"); + if (comm->me == 0) utils::logmesg(lmp, "System init for delete_atoms ...\n"); // request a full neighbor list for use by this command @@ -293,12 +297,10 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) // error check on cutoff // if no pair style, neighbor list will be empty - if (force->pair == nullptr) - error->all(FLERR,"Delete_atoms requires a pair style be defined"); - if (cut > neighbor->cutneighmax) - error->all(FLERR,"Delete_atoms cutoff > max neighbor cutoff"); + if (force->pair == nullptr) error->all(FLERR, "Delete_atoms requires a pair style be defined"); + if (cut > neighbor->cutneighmax) error->all(FLERR, "Delete_atoms cutoff > max neighbor cutoff"); if (cut > neighbor->cutneighmin && comm->me == 0) - error->warning(FLERR,"Delete_atoms cutoff > minimum neighbor cutoff"); + error->warning(FLERR, "Delete_atoms cutoff > minimum neighbor cutoff"); // setup domain, communication and neighboring // acquire ghosts and build standard neighbor lists @@ -310,7 +312,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) if (neighbor->style) neighbor->setup_bins(); comm->exchange(); comm->borders(); - if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + if (domain->triclinic) domain->lamda2x(atom->nlocal + atom->nghost); neighbor->build(1); // build neighbor list this command needs based on the earlier request @@ -322,7 +324,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) // must be after exchange potentially changes nlocal int nlocal = atom->nlocal; - memory->create(dlist,nlocal,"delete_atoms:dlist"); + memory->create(dlist, nlocal, "delete_atoms:dlist"); for (int i = 0; i < nlocal; i++) dlist[i] = 0; // double loop over owned atoms and their full neighbor list @@ -335,10 +337,10 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int i,j,ii,jj,inum,jnum; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *ilist,*jlist,*numneigh,**firstneigh; - double factor_lj,factor_coul; + int i, j, ii, jj, inum, jnum; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; + int *ilist, *jlist, *numneigh, **firstneigh; + double factor_lj, factor_coul; inum = list->inum; ilist = list->ilist; @@ -378,7 +380,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) dely = x[j][1] - ytmp; delz = x[j][2] - ztmp; } - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq >= cutsq) continue; // only consider deletion if I,J are in groups 1,2 respectively @@ -415,25 +417,25 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) void DeleteAtoms::delete_porosity(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 porosity", error); int igroup = group->find(arg[1]); - if (igroup == -1) error->all(FLERR,"Could not find delete_atoms porosity group ID {}", arg[1]); + if (igroup == -1) error->all(FLERR, "Could not find delete_atoms porosity group ID {}", arg[1]); 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 (!iregion && (strcmp(arg[2], "NULL") != 0)) + error->all(FLERR, "Could not find delete_atoms porosity region ID {}", arg[2]); - double porosity_fraction = utils::numeric(FLERR,arg[3],false,lmp); - int seed = utils::inumeric(FLERR,arg[4],false,lmp); - options(narg-5,&arg[5]); + double porosity_fraction = utils::numeric(FLERR, arg[3], false, lmp); + int seed = utils::inumeric(FLERR, arg[4], false, lmp); + options(narg - 5, &arg[5]); - auto random = new RanMars(lmp,seed + comm->me); + auto random = new RanMars(lmp, seed + comm->me); // allocate and initialize deletion list int nlocal = atom->nlocal; - memory->create(dlist,nlocal,"delete_atoms:dlist"); + 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 @@ -446,7 +448,7 @@ void DeleteAtoms::delete_porosity(int narg, char **arg) 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 (iregion && !iregion->match(x[i][0], x[i][1], x[i][2])) continue; if (random->uniform() <= porosity_fraction) dlist[i] = 1; } @@ -459,24 +461,24 @@ void DeleteAtoms::delete_porosity(int narg, char **arg) void DeleteAtoms::delete_variable(int narg, char **arg) { - if (narg < 2) utils::missing_cmd_args(FLERR,"delete_atoms variable", error); + if (narg < 2) utils::missing_cmd_args(FLERR, "delete_atoms variable", error); int ivar = input->variable->find(arg[1]); if (ivar < 0) error->all(FLERR, "Variable name {} for delete_atoms does not exist", arg[1]); if (!input->variable->atomstyle(ivar)) - error->all(FLERR,"Variable {} for delete_atoms is invalid style", arg[1]); + error->all(FLERR, "Variable {} for delete_atoms is invalid style", arg[1]); // consume remaining options - options(narg-2,&arg[2]); + options(narg - 2, &arg[2]); // aflag = evaluation of per-atom variable const int nlocal = atom->nlocal; double *aflag; - memory->create(dlist,nlocal,"delete_atoms:dlist"); - memory->create(aflag,nlocal,"group:aflag"); - input->variable->compute_atom(ivar,0,aflag,1,0); + memory->create(dlist, nlocal, "delete_atoms:dlist"); + memory->create(aflag, nlocal, "group:aflag"); + input->variable->compute_atom(ivar, 0, aflag, 1, 0); // delete if per-atom variable evaluated to non-zero @@ -495,7 +497,7 @@ void DeleteAtoms::delete_bond() // list of these IDs is sent around ring // at each stage of ring pass, hash is re-populated with received IDs - hash = new std::map(); + hash = new std::map(); // list = set of unique molecule IDs from which I deleted atoms // pass list to all other procs via comm->ring() @@ -507,13 +509,13 @@ void DeleteAtoms::delete_bond() for (int i = 0; i < nlocal; i++) if (dlist[i]) n++; tagint *list; - memory->create(list,n,"delete_atoms:list"); + memory->create(list, n, "delete_atoms:list"); n = 0; for (int i = 0; i < nlocal; i++) if (dlist[i]) list[n++] = tag[i]; - comm->ring(n,sizeof(tagint),list,1,bondring,nullptr,(void *)this); + comm->ring(n, sizeof(tagint), list, 1, bondring, nullptr, (void *) this); delete hash; memory->destroy(list); @@ -529,15 +531,14 @@ void DeleteAtoms::delete_molecule() { // hash = unique molecule IDs from which I deleted atoms - hash = new std::map(); + hash = new std::map(); tagint *molecule = atom->molecule; int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { if (molecule[i] == 0) continue; - if (dlist[i] && hash->find(molecule[i]) == hash->end()) - (*hash)[molecule[i]] = 1; + if (dlist[i] && hash->find(molecule[i]) == hash->end()) (*hash)[molecule[i]] = 1; } // list = set of unique molecule IDs from which I deleted atoms @@ -545,13 +546,13 @@ void DeleteAtoms::delete_molecule() int n = hash->size(); tagint *list; - memory->create(list,n,"delete_atoms:list"); + memory->create(list, n, "delete_atoms:list"); n = 0; - std::map::iterator pos; + std::map::iterator pos; for (pos = hash->begin(); pos != hash->end(); ++pos) list[n++] = pos->first; - comm->ring(n,sizeof(tagint),list,1,molring,nullptr,(void *)this); + comm->ring(n, sizeof(tagint), list, 1, molring, nullptr, (void *) this); delete hash; memory->destroy(list); @@ -589,7 +590,7 @@ void DeleteAtoms::recount_topology() int *molatom = atom->molatom; int nlocal = atom->nlocal; - int imol,iatom; + int imol, iatom; for (int i = 0; i < nlocal; i++) { imol = molindex[i]; @@ -603,19 +604,19 @@ void DeleteAtoms::recount_topology() } if (atom->avec->bonds_allow) { - MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nbonds, &atom->nbonds, 1, MPI_LMP_BIGINT, MPI_SUM, world); if (!force->newton_bond) atom->nbonds /= 2; } if (atom->avec->angles_allow) { - MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nangles, &atom->nangles, 1, MPI_LMP_BIGINT, MPI_SUM, world); if (!force->newton_bond) atom->nangles /= 3; } if (atom->avec->dihedrals_allow) { - MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&ndihedrals, &atom->ndihedrals, 1, MPI_LMP_BIGINT, MPI_SUM, world); if (!force->newton_bond) atom->ndihedrals /= 4; } if (atom->avec->impropers_allow) { - MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nimpropers, &atom->nimpropers, 1, MPI_LMP_BIGINT, MPI_SUM, world); if (!force->newton_bond) atom->nimpropers /= 4; } } @@ -628,7 +629,7 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) { auto daptr = (DeleteAtoms *) ptr; auto list = (tagint *) cbuf; - std::map *hash = daptr->hash; + std::map *hash = daptr->hash; int *num_bond = daptr->atom->num_bond; int *num_angle = daptr->atom->num_angle; @@ -665,17 +666,18 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) // loop over my atoms and their bond topology lists // if any atom in an interaction matches atom ID in hash, delete interaction - int m,n; + int m, n; for (int i = 0; i < nlocal; i++) { if (num_bond) { m = 0; n = num_bond[i]; while (m < n) { if (hash->find(bond_atom[i][m]) != hash->end()) { - bond_type[i][m] = bond_type[i][n-1]; - bond_atom[i][m] = bond_atom[i][n-1]; + bond_type[i][m] = bond_type[i][n - 1]; + bond_atom[i][m] = bond_atom[i][n - 1]; n--; - } else m++; + } else + m++; } num_bond[i] = n; } @@ -687,12 +689,13 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) if (hash->find(angle_atom1[i][m]) != hash->end() || hash->find(angle_atom2[i][m]) != hash->end() || hash->find(angle_atom3[i][m]) != hash->end()) { - angle_type[i][m] = angle_type[i][n-1]; - angle_atom1[i][m] = angle_atom1[i][n-1]; - angle_atom2[i][m] = angle_atom2[i][n-1]; - angle_atom3[i][m] = angle_atom3[i][n-1]; + angle_type[i][m] = angle_type[i][n - 1]; + angle_atom1[i][m] = angle_atom1[i][n - 1]; + angle_atom2[i][m] = angle_atom2[i][n - 1]; + angle_atom3[i][m] = angle_atom3[i][n - 1]; n--; - } else m++; + } else + m++; } num_angle[i] = n; } @@ -705,13 +708,14 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) hash->find(dihedral_atom2[i][m]) != hash->end() || hash->find(dihedral_atom3[i][m]) != hash->end() || hash->find(dihedral_atom4[i][m]) != hash->end()) { - dihedral_type[i][m] = dihedral_type[i][n-1]; - dihedral_atom1[i][m] = dihedral_atom1[i][n-1]; - dihedral_atom2[i][m] = dihedral_atom2[i][n-1]; - dihedral_atom3[i][m] = dihedral_atom3[i][n-1]; - dihedral_atom4[i][m] = dihedral_atom4[i][n-1]; + dihedral_type[i][m] = dihedral_type[i][n - 1]; + dihedral_atom1[i][m] = dihedral_atom1[i][n - 1]; + dihedral_atom2[i][m] = dihedral_atom2[i][n - 1]; + dihedral_atom3[i][m] = dihedral_atom3[i][n - 1]; + dihedral_atom4[i][m] = dihedral_atom4[i][n - 1]; n--; - } else m++; + } else + m++; } num_dihedral[i] = n; } @@ -724,13 +728,14 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) hash->find(improper_atom2[i][m]) != hash->end() || hash->find(improper_atom3[i][m]) != hash->end() || hash->find(improper_atom4[i][m]) != hash->end()) { - improper_type[i][m] = improper_type[i][n-1]; - improper_atom1[i][m] = improper_atom1[i][n-1]; - improper_atom2[i][m] = improper_atom2[i][n-1]; - improper_atom3[i][m] = improper_atom3[i][n-1]; - improper_atom4[i][m] = improper_atom4[i][n-1]; + improper_type[i][m] = improper_type[i][n - 1]; + improper_atom1[i][m] = improper_atom1[i][n - 1]; + improper_atom2[i][m] = improper_atom2[i][n - 1]; + improper_atom3[i][m] = improper_atom3[i][n - 1]; + improper_atom4[i][m] = improper_atom4[i][n - 1]; n--; - } else m++; + } else + m++; } num_improper[i] = n; } @@ -743,10 +748,10 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) void DeleteAtoms::molring(int n, char *cbuf, void *ptr) { - auto daptr = (DeleteAtoms *)ptr; + auto daptr = (DeleteAtoms *) ptr; auto list = (tagint *) cbuf; int *dlist = daptr->dlist; - std::map *hash = daptr->hash; + std::map *hash = daptr->hash; int nlocal = daptr->atom->nlocal; tagint *molecule = daptr->atom->molecule; @@ -772,24 +777,25 @@ void DeleteAtoms::options(int narg, char **arg) int iarg = 0; while (iarg < narg) { - if (strcmp(arg[iarg],"compress") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"delete_atoms compress", error); - compress_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); + if (strcmp(arg[iarg], "compress") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "delete_atoms compress", error); + compress_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"bond") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"delete_atoms bond", error); + } else if (strcmp(arg[iarg], "bond") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "delete_atoms bond", error); if (atom->molecular == Atom::ATOMIC) - error->all(FLERR,"Cannot use delete_atoms bond yes for non-molecular systems"); + error->all(FLERR, "Cannot use delete_atoms bond yes for non-molecular systems"); if (atom->molecular == Atom::TEMPLATE) - error->all(FLERR,"Cannot use delete_atoms bond yes with atom_style template"); - bond_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); + error->all(FLERR, "Cannot use delete_atoms bond yes with atom_style template"); + bond_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"mol") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"delete_atoms mol", error); + } else if (strcmp(arg[iarg], "mol") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "delete_atoms mol", error); if (atom->molecule_flag == 0) - error->all(FLERR,"Delete_atoms mol yes requires atom attribute molecule"); - mol_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); + error->all(FLERR, "Delete_atoms mol yes requires atom attribute molecule"); + mol_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else error->all(FLERR,"Unknown delete_atoms option: {}",arg[iarg]); + } else + error->all(FLERR, "Unknown delete_atoms option: {}", arg[iarg]); } } From 672c063fd8981d8eaf5aa294a74a11fef7cfaebc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Apr 2022 22:32:54 -0400 Subject: [PATCH 133/343] add unit test for delete_atoms --- unittest/commands/CMakeLists.txt | 4 + unittest/commands/test_delete_atoms.cpp | 151 ++++++++++++++++++++++++ 2 files changed, 155 insertions(+) create mode 100644 unittest/commands/test_delete_atoms.cpp diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index 6d5ea802d4..95c7a6d661 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -21,6 +21,10 @@ add_executable(test_groups test_groups.cpp) target_link_libraries(test_groups PRIVATE lammps GTest::GMock) add_test(NAME Groups COMMAND test_groups) +add_executable(test_delete_atoms test_delete_atoms.cpp) +target_link_libraries(test_delete_atoms PRIVATE lammps GTest::GMock) +add_test(NAME DeleteAtoms COMMAND test_delete_atoms) + add_executable(test_variables test_variables.cpp) target_link_libraries(test_variables PRIVATE lammps GTest::GMock) add_test(NAME Variables COMMAND test_variables) diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp new file mode 100644 index 0000000000..d7c37d7311 --- /dev/null +++ b/unittest/commands/test_delete_atoms.cpp @@ -0,0 +1,151 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "lammps.h" + +#include "atom.h" +#include "group.h" +#include "info.h" +#include "input.h" +#include "math_const.h" +#include "region.h" +#include "variable.h" + +#include "../testing/core.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +using LAMMPS_NS::MathConst::MY_PI; +using LAMMPS_NS::utils::split_words; + +namespace LAMMPS_NS { +using ::testing::ContainsRegex; +using ::testing::ExitedWithCode; +using ::testing::StrEq; + +class DeleteAtomsTest : public LAMMPSTest { +protected: + Atom *atom; + + void SetUp() override + { + testbinary = "DeleteAtomsTest"; + args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"}; + LAMMPSTest::SetUp(); + atom = lmp->atom; + } + + void TearDown() override + { + LAMMPSTest::TearDown(); + platform::unlink("test_variable.file"); + platform::unlink("test_variable.atomfile"); + } + + void atomic_system() + { + BEGIN_HIDE_OUTPUT(); + command("units real"); + command("lattice sc 1.0 origin 0.125 0.125 0.125"); + command("region box block -4 4 -4 4 -4 4"); + command("create_box 8 box"); + command("create_atoms 1 box"); + command("mass * 1.0"); + 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("set region left type 2"); + command("set region right type 3"); + command("group top region top"); + END_HIDE_OUTPUT(); + } + + void molecular_system() + { + HIDE_OUTPUT([&] { + command("fix props all property/atom mol rmass q"); + }); + atomic_system(); + BEGIN_HIDE_OUTPUT(); + command("variable molid atom floor(id/4)+1"); + command("variable charge atom 2.0*sin(PI/32*id)"); + command("set atom * mol v_molid"); + command("set atom * charge v_charge"); + command("set type 1 mass 0.5"); + command("set type 2*4 mass 2.0"); + END_HIDE_OUTPUT(); + } +}; + +TEST_F(DeleteAtomsTest, Simple) +{ + atomic_system(); + ASSERT_EQ(atom->natoms, 512); + + HIDE_OUTPUT([&] { + command("delete_atoms group top"); + }); + ASSERT_EQ(atom->natoms, 448); + + HIDE_OUTPUT([&] { + command("delete_atoms region left"); + }); + ASSERT_EQ(atom->natoms, 392); + + HIDE_OUTPUT([&] { + command("delete_atoms porosity all right 0.5 43252"); + }); + ASSERT_EQ(atom->natoms, 362); + + 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); + + 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");); +} +} // namespace LAMMPS_NS + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n"; + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} From deef9fae2331499e7ea709a5cce935b14346d3b3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 Apr 2022 19:15:00 -0400 Subject: [PATCH 134/343] fix bug with wrong mapping of pair style classes --- src/OPENMP/pair_lubricate_poly_omp.cpp | 4 ++-- src/OPENMP/pair_lubricate_poly_omp.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/OPENMP/pair_lubricate_poly_omp.cpp b/src/OPENMP/pair_lubricate_poly_omp.cpp index 31a6d1e677..55f63f92e5 100644 --- a/src/OPENMP/pair_lubricate_poly_omp.cpp +++ b/src/OPENMP/pair_lubricate_poly_omp.cpp @@ -38,8 +38,8 @@ enum{EDGE,CONSTANT,VARIABLE}; /* ---------------------------------------------------------------------- */ -PairLubricatePolyOMP::PairLubricatePolyOMP(LAMMPS *lmp) : - PairLubricatePoly(lmp), ThrOMP(lmp, THR_PAIR) +PairLubricatePolyOMP::PairLubricatePolyOMP(LAMMPS *_lmp) : + PairLubricatePoly(_lmp), ThrOMP(_lmp, THR_PAIR) { suffix_flag |= Suffix::OMP; respa_enable = 0; diff --git a/src/OPENMP/pair_lubricate_poly_omp.h b/src/OPENMP/pair_lubricate_poly_omp.h index 4b783784b4..d88a0f5630 100644 --- a/src/OPENMP/pair_lubricate_poly_omp.h +++ b/src/OPENMP/pair_lubricate_poly_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lubricate/poly/omp,PairLubricateOMP); +PairStyle(lubricate/poly/omp,PairLubricatePolyOMP); // clang-format on #else From 89deab6a3e0bb32ab1fb21375e93fe4a4706e764 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 Apr 2022 19:50:05 -0400 Subject: [PATCH 135/343] silence compiler warnings --- src/OPT/pair_ilp_graphene_hbn_opt.cpp | 2 +- src/SMTBQ/pair_smatb.cpp | 13 +++++-------- src/SMTBQ/pair_smatb_single.cpp | 27 +++++++++++---------------- 3 files changed, 17 insertions(+), 25 deletions(-) diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp index 3687c23c96..36fac54f52 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp +++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp @@ -64,7 +64,7 @@ static bool check_vdw(tagint itag, tagint jtag, double *xi, double *xj); PairILPGrapheneHBNOpt::PairILPGrapheneHBNOpt(LAMMPS *lmp) : PairILPGrapheneHBN(lmp), layered_neigh(nullptr), first_layered_neigh(nullptr), - num_intra(nullptr), num_inter(nullptr), num_vdw(nullptr), special_type(nullptr) + special_type(nullptr), num_intra(nullptr), num_inter(nullptr), num_vdw(nullptr) { if (lmp->citeme) lmp->citeme->add(cite_ilp_cur); diff --git a/src/SMTBQ/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp index b2cbda0854..85ae93239a 100644 --- a/src/SMTBQ/pair_smatb.cpp +++ b/src/SMTBQ/pair_smatb.cpp @@ -404,7 +404,7 @@ double PairSMATB::init_one(int i, int j) /* ---------------------------------------------------------------------- */ -int PairSMATB::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +int PairSMATB::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int i, j, m; @@ -465,11 +465,10 @@ void PairSMATB::write_restart_settings(FILE *fp) void PairSMATB::read_restart_settings(FILE *fp) { int me = comm->me; - size_t result; if (me == 0) { - result = fread(&offset_flag, sizeof(int), 1, fp); - result = fread(&mix_flag, sizeof(int), 1, fp); - result = fread(&tail_flag, sizeof(int), 1, fp); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &tail_flag, sizeof(int), 1, fp, nullptr, error); } MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); @@ -504,15 +503,13 @@ void PairSMATB::write_restart(FILE *fp) void PairSMATB::read_restart(FILE *fp) { read_restart_settings(fp); - allocate(); - size_t result; int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); } + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { diff --git a/src/SMTBQ/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp index 520716bb82..426c0a2442 100644 --- a/src/SMTBQ/pair_smatb_single.cpp +++ b/src/SMTBQ/pair_smatb_single.cpp @@ -87,7 +87,6 @@ void PairSMATBSingle::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; - int *type = atom->type; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; @@ -237,16 +236,14 @@ void PairSMATBSingle::settings(int narg, char **) void PairSMATBSingle::allocate() { - int n = atom->ntypes; - int natoms = atom->natoms; + int np1 = atom->ntypes + 1; - memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag"); - for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { setflag[i][j] = 0; } + memory->create(setflag, np1, np1, "pair_smatb:setflag"); + for (int i = 1; i < np1; i++) { + for (int j = i; j < np1; j++) { setflag[i][j] = 0; } } - memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq"); - + memory->create(cutsq, np1, np1, "pair_smatb:cutsq"); allocated = 1; } @@ -331,7 +328,8 @@ double PairSMATBSingle::init_one(int i, int j) /* ---------------------------------------------------------------------- */ -int PairSMATBSingle::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +int PairSMATBSingle::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { int i, j, m; @@ -393,11 +391,10 @@ void PairSMATBSingle::write_restart_settings(FILE *fp) void PairSMATBSingle::read_restart_settings(FILE *fp) { int me = comm->me; - size_t result; if (me == 0) { - result = fread(&offset_flag, sizeof(int), 1, fp); - result = fread(&mix_flag, sizeof(int), 1, fp); - result = fread(&tail_flag, sizeof(int), 1, fp); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &tail_flag, sizeof(int), 1, fp, nullptr, error); } MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); @@ -432,15 +429,13 @@ void PairSMATBSingle::write_restart(FILE *fp) void PairSMATBSingle::read_restart(FILE *fp) { read_restart_settings(fp); - allocate(); - size_t result; int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); } + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { From 39ee6b6a7f193983606fcd5fea088f5957729428 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 2 May 2022 10:34:43 -0400 Subject: [PATCH 136/343] step version strings for the next patch release --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index b8011d0cb0..8ce751844a 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "1" "24 March 2022" "2022-3-24" +.TH LAMMPS "1" "4 May 2022" "2022-5-4" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. Version 24 March 2022 diff --git a/src/version.h b/src/version.h index a39af7601e..9de4ec5d9f 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "24 Mar 2022" +#define LAMMPS_VERSION "4 May 2022" From e51c51e7f9b377de7f62031992a613a0779b395c Mon Sep 17 00:00:00 2001 From: Vladislav Galigerov Date: Mon, 2 May 2022 18:17:49 +0300 Subject: [PATCH 137/343] Kokkos accelerator variant for adp pair style --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_adp.rst | 3 +- src/KOKKOS/pair_adp_kokkos.cpp | 1182 ++++++++++++++++++++++++++++++++ src/KOKKOS/pair_adp_kokkos.h | 198 ++++++ src/MANYBODY/pair_adp.cpp | 1 + src/MANYBODY/pair_adp.h | 4 +- 6 files changed, 1386 insertions(+), 4 deletions(-) create mode 100755 src/KOKKOS/pair_adp_kokkos.cpp create mode 100755 src/KOKKOS/pair_adp_kokkos.h diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 4355a12d11..9d44ee5826 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -34,7 +34,7 @@ OPT. * * * - * :doc:`adp (o) ` + * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`airebo (io) ` * :doc:`airebo/morse (io) ` diff --git a/doc/src/pair_adp.rst b/doc/src/pair_adp.rst index 87493724b0..63045a4792 100644 --- a/doc/src/pair_adp.rst +++ b/doc/src/pair_adp.rst @@ -1,10 +1,11 @@ .. index:: pair_style adp +.. index:: pair_style adp/kk .. index:: pair_style adp/omp pair_style adp command ====================== -Accelerator Variants: *adp/omp* +Accelerator Variants: *adp/kk*, *adp/omp* Syntax """""" diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp new file mode 100755 index 0000000000..0539876df8 --- /dev/null +++ b/src/KOKKOS/pair_adp_kokkos.cpp @@ -0,0 +1,1182 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Vladislav Galigerov (HSE), Vsevolod Nikolskiy (HSE) +------------------------------------------------------------------------- */ + +#include "pair_adp_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "memory_kokkos.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair_kokkos.h" + +#include + +using namespace LAMMPS_NS; + + +/* ---------------------------------------------------------------------- */ + +template +PairADPKokkos::PairADPKokkos(LAMMPS *lmp) : PairADP(lmp) +{ + respa_enable = 0; + single_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +PairADPKokkos::~PairADPKokkos() +{ + if (!copymode) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairADPKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space,datamask_read); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + // grow energy and fp arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + nmax = atom->nmax; + k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); + k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); + k_mu = DAT::tdual_f_array("pair:mu", nmax); + k_lambda = DAT::tdual_virial_array("pair:lambda", nmax); + d_rho = k_rho.template view(); + d_fp = k_fp.template view(); + d_mu = k_mu.template view(); + d_lambda = k_lambda.template view(); + h_rho = k_rho.h_view; + h_fp = k_fp.h_view; + h_mu = k_mu.h_view; + h_lambda = k_lambda.h_view; + } + + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + tag = atomKK->k_tag.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + newton_pair = force->newton_pair; + + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + int inum = list->inum; + + need_dup = lmp->kokkos->need_dup(); + if (need_dup) { + dup_rho = Kokkos::Experimental::create_scatter_view(d_rho); + dup_mu = Kokkos::Experimental::create_scatter_view(d_mu); + dup_lambda = Kokkos::Experimental::create_scatter_view(d_lambda); + dup_f = Kokkos::Experimental::create_scatter_view(f); + dup_eatom = Kokkos::Experimental::create_scatter_view(d_eatom); + dup_vatom = Kokkos::Experimental::create_scatter_view(d_vatom); + } else { + ndup_rho = Kokkos::Experimental::create_scatter_view(d_rho); + ndup_mu = Kokkos::Experimental::create_scatter_view(d_mu); + ndup_lambda = Kokkos::Experimental::create_scatter_view(d_lambda); + ndup_f = Kokkos::Experimental::create_scatter_view(f); + ndup_eatom = Kokkos::Experimental::create_scatter_view(d_eatom); + ndup_vatom = Kokkos::Experimental::create_scatter_view(d_vatom); + } + + copymode = 1; + + // zero out density + + if (newton_pair) + Kokkos::parallel_for(Kokkos::RangePolicy(0,nall),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + // compute kernel A + + if (neighflag == HALF || neighflag == HALFTHREAD) { + + if (neighflag == HALF) { + if (newton_pair) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + + if (need_dup) + { + Kokkos::Experimental::contribute(d_rho, dup_rho); + Kokkos::Experimental::contribute(d_mu, dup_mu); + Kokkos::Experimental::contribute(d_lambda, dup_lambda); + } + + // communicate and sum densities (on the host) + if (newton_pair) { + k_rho.template modify(); + k_mu.template modify(); + k_lambda.template modify(); + comm->reverse_comm(this); + k_rho.template sync(); + k_mu.template sync(); + k_lambda.template sync(); + } + + // compute kernel B + + if (eflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + + } else if (neighflag == FULL) { + + // compute kernel AB + + if (eflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + + if (eflag) { + eng_vdwl += ev.evdwl; + ev.evdwl = 0.0; + } + + // communicate derivative of embedding function + + k_fp.template modify(); + k_mu.template modify(); + k_lambda.template modify(); + comm->forward_comm(this); + k_fp.template sync(); + k_mu.template sync(); + k_lambda.template sync(); + + // compute kernel C + + if (evflag) { + if (neighflag == HALF) { + if (newton_pair) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } + } else if (neighflag == FULL) { + if (newton_pair) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } + } + } else { + if (neighflag == HALF) { + if (newton_pair) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == FULL) { + if (newton_pair) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + } + + if (need_dup) + Kokkos::Experimental::contribute(f, dup_f); + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + if (need_dup) + Kokkos::Experimental::contribute(d_eatom, dup_eatom); + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + if (need_dup) + Kokkos::Experimental::contribute(d_vatom, dup_vatom); + k_vatom.template modify(); + k_vatom.template sync(); + } + + copymode = 0; + + // free duplicated memory + if (need_dup) { + dup_rho = decltype(dup_rho)(); + dup_mu = decltype(dup_mu)(); + dup_lambda = decltype(dup_lambda)(); + dup_f = decltype(dup_f)(); + dup_eatom = decltype(dup_eatom)(); + dup_vatom = decltype(dup_vatom)(); + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairADPKokkos::init_style() +{ + // convert read-in file(s) to arrays and spline them + + PairADP::init_style(); + + // adjust neighbor list request for KOKKOS + + neighflag = lmp->kokkos->neighflag; + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same::value && + !std::is_same::value); + request->set_kokkos_device(std::is_same::value); + if(neighflag == FULL) request->enable_full(); +} + +/* ---------------------------------------------------------------------- + convert read-in funcfl potential(s) to standard array format + interpolate all file values to a single grid and cutoff +------------------------------------------------------------------------- */ + +template +void PairADPKokkos::file2array() +{ + PairADP::file2array(); + + int i,j; + int n = atom->ntypes; + + auto k_type2frho = DAT::tdual_int_1d("pair:type2frho",n+1); + auto k_type2rhor = DAT::tdual_int_2d_dl("pair:type2rhor",n+1,n+1); + auto k_type2z2r = DAT::tdual_int_2d_dl("pair:type2z2r",n+1,n+1); + auto k_type2u2r = DAT::tdual_int_2d_dl("pair:type2u2r",n+1,n+1); + auto k_type2w2r = DAT::tdual_int_2d_dl("pair:type2w2r",n+1,n+1); + + auto h_type2frho = k_type2frho.h_view; + auto h_type2rhor = k_type2rhor.h_view; + auto h_type2z2r = k_type2z2r.h_view; + auto h_type2u2r = k_type2u2r.h_view; + auto h_type2w2r = k_type2w2r.h_view; + + for (i = 1; i <= n; i++) { + h_type2frho[i] = type2frho[i]; + for (j = 1; j <= n; j++) { + h_type2rhor(i,j) = type2rhor[i][j]; + h_type2z2r(i,j) = type2z2r[i][j]; + h_type2u2r(i,j) = type2u2r[i][j]; + h_type2w2r(i,j) = type2w2r[i][j]; + } + } + k_type2frho.template modify(); + k_type2frho.template sync(); + + k_type2rhor.template modify(); + k_type2rhor.template sync(); + + k_type2z2r.template modify(); + k_type2z2r.template sync(); + + k_type2u2r.template modify(); + k_type2u2r.template sync(); + + k_type2w2r.template modify(); + k_type2w2r.template sync(); + + + d_type2frho = k_type2frho.template view(); + d_type2rhor = k_type2rhor.template view(); + d_type2z2r = k_type2z2r.template view(); + d_type2u2r = k_type2u2r.template view(); + d_type2w2r = k_type2w2r.template view(); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairADPKokkos::array2spline() +{ + rdr = 1.0/dr; + rdrho = 1.0/drho; + + tdual_ffloat_2d_n7 k_frho_spline = tdual_ffloat_2d_n7("pair:frho",nfrho,nrho+1); + tdual_ffloat_2d_n7 k_rhor_spline = tdual_ffloat_2d_n7("pair:rhor",nrhor,nr+1); + tdual_ffloat_2d_n7 k_z2r_spline = tdual_ffloat_2d_n7("pair:z2r",nz2r,nr+1); + tdual_ffloat_2d_n7 k_u2r_spline = tdual_ffloat_2d_n7("pair:z2r",nu2r,nr+1); + tdual_ffloat_2d_n7 k_w2r_spline = tdual_ffloat_2d_n7("pair:z2r",nw2r,nr+1); + + t_host_ffloat_2d_n7 h_frho_spline = k_frho_spline.h_view; + t_host_ffloat_2d_n7 h_rhor_spline = k_rhor_spline.h_view; + t_host_ffloat_2d_n7 h_z2r_spline = k_z2r_spline.h_view; + t_host_ffloat_2d_n7 h_u2r_spline = k_u2r_spline.h_view; + t_host_ffloat_2d_n7 h_w2r_spline = k_w2r_spline.h_view; + + for (int i = 0; i < nfrho; i++) + interpolate(nrho,drho,frho[i],h_frho_spline,i); + k_frho_spline.template modify(); + k_frho_spline.template sync(); + + for (int i = 0; i < nrhor; i++) + interpolate(nr,dr,rhor[i],h_rhor_spline,i); + k_rhor_spline.template modify(); + k_rhor_spline.template sync(); + + for (int i = 0; i < nz2r; i++) + interpolate(nr,dr,z2r[i],h_z2r_spline,i); + k_z2r_spline.template modify(); + k_z2r_spline.template sync(); + + for (int i = 0; i < nu2r; i++) + interpolate(nr,dr,u2r[i],h_u2r_spline,i); + k_u2r_spline.template modify(); + k_u2r_spline.template sync(); + + for (int i = 0; i < nw2r; i++) + interpolate(nr,dr,w2r[i],h_w2r_spline,i); + k_w2r_spline.template modify(); + k_w2r_spline.template sync(); + + d_frho_spline = k_frho_spline.template view(); + d_rhor_spline = k_rhor_spline.template view(); + d_z2r_spline = k_z2r_spline.template view(); + d_u2r_spline = k_u2r_spline.template view(); + d_w2r_spline = k_w2r_spline.template view(); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairADPKokkos::interpolate(int n, double delta, double *f, t_host_ffloat_2d_n7 h_spline, int i) +{ + for (int m = 1; m <= n; m++) h_spline(i,m,6) = f[m]; + + h_spline(i,1,5) = h_spline(i,2,6) - h_spline(i,1,6); + h_spline(i,2,5) = 0.5 * (h_spline(i,3,6)-h_spline(i,1,6)); + h_spline(i,n-1,5) = 0.5 * (h_spline(i,n,6)-h_spline(i,n-2,6)); + h_spline(i,n,5) = h_spline(i,n,6) - h_spline(i,n-1,6); + + for (int m = 3; m <= n-2; m++) + h_spline(i,m,5) = ((h_spline(i,m-2,6)-h_spline(i,m+2,6)) + + 8.0*(h_spline(i,m+1,6)-h_spline(i,m-1,6))) / 12.0; + + for (int m = 1; m <= n-1; m++) { + h_spline(i,m,4) = 3.0*(h_spline(i,m+1,6)-h_spline(i,m,6)) - + 2.0*h_spline(i,m,5) - h_spline(i,m+1,5); + h_spline(i,m,3) = h_spline(i,m,5) + h_spline(i,m+1,5) - + 2.0*(h_spline(i,m+1,6)-h_spline(i,m,6)); + } + + h_spline(i,n,4) = 0.0; + h_spline(i,n,3) = 0.0; + + for (int m = 1; m <= n; m++) { + h_spline(i,m,2) = h_spline(i,m,5)/delta; + h_spline(i,m,1) = 2.0*h_spline(i,m,4)/delta; + h_spline(i,m,0) = 3.0*h_spline(i,m,3)/delta; + } +} + +/* ---------------------------------------------------------------------- */ + +template +int PairADPKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, + int iswap_in, DAT::tdual_xfloat_1d &buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + d_sendlist = k_sendlist.view(); + iswap = iswap_in; + v_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + return n*10; +} + +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPPackForwardComm, const int &i) const { + int j = d_sendlist(iswap, i); + v_buf[10 * i] = d_fp(j); + v_buf[10 * i + 1] = d_mu(j, 0); + v_buf[10 * i + 2] = d_mu(j, 1); + v_buf[10 * i + 3] = d_mu(j, 2); + v_buf[10 * i + 4] = d_lambda(j, 0); + v_buf[10 * i + 5] = d_lambda(j, 1); + v_buf[10 * i + 6] = d_lambda(j, 2); + v_buf[10 * i + 7] = d_lambda(j, 3); + v_buf[10 * i + 8] = d_lambda(j, 4); + v_buf[10 * i + 9] = d_lambda(j, 5); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairADPKokkos::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf) +{ + first = first_in; + v_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); +} + +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPUnpackForwardComm, const int &i) const { + d_fp(i + first) = v_buf[10 * i]; + d_mu(i + first, 0) = v_buf[10 * i + 1]; + d_mu(i + first, 1) = v_buf[10 * i + 2]; + d_mu(i + first, 2) = v_buf[10 * i + 3]; + d_lambda(i + first, 0) = v_buf[10 * i + 4]; + d_lambda(i + first, 1) = v_buf[10 * i + 5]; + d_lambda(i + first, 2) = v_buf[10 * i + 6]; + d_lambda(i + first, 3) = v_buf[10 * i + 7]; + d_lambda(i + first, 4) = v_buf[10 * i + 8]; + d_lambda(i + first, 5) = v_buf[10 * i + 9]; +} + +/* ---------------------------------------------------------------------- */ + +template +int PairADPKokkos::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + k_fp.sync_host(); + k_mu.sync_host(); + k_lambda.sync_host(); + + int i,j, m; + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + + buf[m++] = h_fp(j); + buf[m++] = h_mu(j, 0); + buf[m++] = h_mu(j, 1); + buf[m++] = h_mu(j, 2); + buf[m++] = h_lambda(j, 0); + buf[m++] = h_lambda(j, 1); + buf[m++] = h_lambda(j, 2); + buf[m++] = h_lambda(j, 3); + buf[m++] = h_lambda(j, 4); + buf[m++] = h_lambda(j, 5); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairADPKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + k_fp.sync_host(); + k_mu.sync_host(); + k_lambda.sync_host(); + + int m, last; + m = 0; + last = n + first; + for (int i = first; i < last; i++) { + h_fp(i) = buf[m++]; + h_mu(i, 0) = buf[m++]; + h_mu(i, 1) = buf[m++]; + h_mu(i, 2) = buf[m++]; + h_lambda(i, 0) = buf[m++]; + h_lambda(i, 1) = buf[m++]; + h_lambda(i, 2) = buf[m++]; + h_lambda(i, 3) = buf[m++]; + h_lambda(i, 4) = buf[m++]; + h_lambda(i, 5) = buf[m++]; + } + + k_fp.modify_host(); + k_mu.modify_host(); + k_lambda.modify_host(); +} + +/* ---------------------------------------------------------------------- */ + +template +int PairADPKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + k_rho.sync_host(); + k_mu.sync_host(); + k_lambda.sync_host(); + + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = h_rho(i); + buf[m++] = h_mu(i,0); + buf[m++] = h_mu(i,1); + buf[m++] = h_mu(i,2); + buf[m++] = h_lambda(i,0); + buf[m++] = h_lambda(i,1); + buf[m++] = h_lambda(i,2); + buf[m++] = h_lambda(i,3); + buf[m++] = h_lambda(i,4); + buf[m++] = h_lambda(i,5); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairADPKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + k_rho.sync_host(); + k_mu.sync_host(); + k_lambda.sync_host(); + + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + h_rho(j) += buf[m++]; + h_mu(j,0) += buf[m++]; + h_mu(j,1) += buf[m++]; + h_mu(j,2) += buf[m++]; + h_lambda(j,0) += buf[m++]; + h_lambda(j,1) += buf[m++]; + h_lambda(j,2) += buf[m++]; + h_lambda(j,3) += buf[m++]; + h_lambda(j,4) += buf[m++]; + h_lambda(j,5) += buf[m++]; + } + + k_rho.modify_host(); + k_mu.modify_host(); + k_lambda.modify_host(); +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPInitialize, const int &i) const { + d_rho[i] = 0.0; + d_mu(i, 0) = 0.0; + d_mu(i, 1) = 0.0; + d_mu(i, 2) = 0.0; + d_lambda(i, 0) = 0.0; + d_lambda(i, 1) = 0.0; + d_lambda(i, 2) = 0.0; + d_lambda(i, 3) = 0.0; + d_lambda(i, 4) = 0.0; + d_lambda(i, 5) = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +////Specialisation for Neighborlist types Half, HalfThread, Full +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPKernelA, const int &ii) const { + + // rho = density at each atom + // vector mu and tensor lambda are ADP-specific + // loop over neighbors of my atoms + + // The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_rho = ScatterViewHelper::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho); + auto a_rho = v_rho.template access::value>(); + auto v_mu = ScatterViewHelper::value,decltype(dup_mu),decltype(ndup_mu)>::get(dup_mu,ndup_mu); + auto a_mu = v_mu.template access::value>(); + auto v_lambda = ScatterViewHelper::value,decltype(dup_lambda),decltype(ndup_lambda)>::get(dup_lambda,ndup_lambda); + auto a_lambda = v_lambda.template access::value>(); + + const int i = d_ilist[ii]; + const X_FLOAT xtmp = x(i,0); + const X_FLOAT ytmp = x(i,1); + const X_FLOAT ztmp = x(i,2); + const int itype = type(i); + + const int jnum = d_numneigh[i]; + + F_FLOAT rhotmp = 0.0; + F_FLOAT mutmp[3] = {0.0,0.0,0.0}; + F_FLOAT lambdatmp[6] = {0.0,0.0,0.0,0.0,0.0,0.0}; + int d_type_ji; + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + const X_FLOAT delx = xtmp - x(j,0); + const X_FLOAT dely = ytmp - x(j,1); + const X_FLOAT delz = ztmp - x(j,2); + const int jtype = type(j); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cutforcesq) { + F_FLOAT p = sqrt(rsq)*rdr + 1.0; + int m = static_cast (p); + m = MIN(m,nr-1); + p -= m; + p = MIN(p,1.0); + + d_type_ji = d_type2rhor(jtype,itype); + rhotmp += ((d_rhor_spline(d_type_ji,m,3)*p + d_rhor_spline(d_type_ji,m,4))*p + + d_rhor_spline(d_type_ji,m,5))*p + d_rhor_spline(d_type_ji,m,6); + + d_type_ji = d_type2u2r(jtype,itype); + F_FLOAT u2 = ((d_u2r_spline(d_type_ji,m,3)*p + d_u2r_spline(d_type_ji,m,4))*p + + d_u2r_spline(d_type_ji,m,5))*p + d_u2r_spline(d_type_ji,m,6); + mutmp[0] += u2*delx; + mutmp[1] += u2*dely; + mutmp[2] += u2*delz; + + d_type_ji = d_type2w2r(jtype,itype); + F_FLOAT w2 = ((d_w2r_spline(d_type_ji,m,3)*p + d_w2r_spline(d_type_ji,m,4))*p + + d_w2r_spline(d_type_ji,m,5))*p + d_w2r_spline(d_type_ji,m,6); + lambdatmp[0] += w2*delx*delx; + lambdatmp[1] += w2*dely*dely; + lambdatmp[2] += w2*delz*delz; + lambdatmp[3] += w2*dely*delz; + lambdatmp[4] += w2*delx*delz; + lambdatmp[5] += w2*delx*dely; + + if (NEWTON_PAIR || j < nlocal) { + const int d_type2rhor_ij = d_type2rhor(itype,jtype); + a_rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p + + d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6); + + const int d_type2u2r_ij = d_type2u2r(itype, jtype); + u2 = ((d_u2r_spline(d_type2u2r_ij,m,3)*p + d_u2r_spline(d_type2u2r_ij,m,4))*p + + d_u2r_spline(d_type2u2r_ij,m,5))*p + d_u2r_spline(d_type2u2r_ij,m,6); + a_mu(j,0) -= u2*delx; + a_mu(j,1) -= u2*dely; + a_mu(j,2) -= u2*delz; + + const int d_type2w2r_ij = d_type2w2r(itype, jtype); + w2 = ((d_w2r_spline(d_type2w2r_ij,m,3)*p + d_w2r_spline(d_type2w2r_ij,m,4))*p + + d_w2r_spline(d_type2w2r_ij,m,5))*p + d_w2r_spline(d_type2w2r_ij,m,6); + a_lambda(j, 0) += w2*delx*delx; + a_lambda(j, 1) += w2*dely*dely; + a_lambda(j, 2) += w2*delz*delz; + a_lambda(j, 3) += w2*dely*delz; + a_lambda(j, 4) += w2*delx*delz; + a_lambda(j, 5) += w2*delx*dely; + + } + } + + } + a_rho[i] += rhotmp; + a_mu(i, 0) += mutmp[0]; + a_mu(i, 1) += mutmp[1]; + a_mu(i, 2) += mutmp[2]; + a_lambda(i, 0) += lambdatmp[0]; + a_lambda(i, 1) += lambdatmp[1]; + a_lambda(i, 2) += lambdatmp[2]; + a_lambda(i, 3) += lambdatmp[3]; + a_lambda(i, 4) += lambdatmp[4]; + a_lambda(i, 5) += lambdatmp[5]; +} + +/* ---------------------------------------------------------------------- */ + +////Specialisation for Neighborlist types Half, HalfThread, Full +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPKernelB, const int &ii, EV_FLOAT& ev) const { + // fp = derivative of embedding energy at each atom + // phi = embedding energy at each atom + + const int i = d_ilist[ii]; + const int itype = type(i); + + F_FLOAT p = d_rho[i]*rdrho + 1.0; + int m = static_cast (p); + m = MAX(1,MIN(m,nrho-1)); + p -= m; + p = MIN(p,1.0); + const int d_type2frho_i = d_type2frho[itype]; + d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2); + if (EFLAG) { + F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + + d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6); + phi += 0.5*(d_mu(i,0)*d_mu(i,0)+d_mu(i,1)*d_mu(i,1)+d_mu(i,2)*d_mu(i,2)); + phi += 0.5*(d_lambda(i,0)*d_lambda(i,0)+d_lambda(i,1)* + d_lambda(i,1)+d_lambda(i,2)*d_lambda(i,2)); + phi += 1.0*(d_lambda(i,3)*d_lambda(i,3)+d_lambda(i,4)* + d_lambda(i,4)+d_lambda(i,5)*d_lambda(i,5)); + phi -= 1.0/6.0*(d_lambda(i,0)+d_lambda(i,1)+d_lambda(i,2))* + (d_lambda(i,0)+d_lambda(i,1)+d_lambda(i,2)); + if (eflag_global) ev.evdwl += phi; + if (eflag_atom) d_eatom[i] += phi; + } +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPKernelB, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairADPKernelB(), ii, ev); +} + +/* ---------------------------------------------------------------------- */ + +////Specialisation for Neighborlist types Half, HalfThread, Full +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPKernelAB, const int &ii, EV_FLOAT& ev) const { + + // rho = density at each atom + // loop over neighbors of my atoms + + const int i = d_ilist[ii]; + const X_FLOAT xtmp = x(i,0); + const X_FLOAT ytmp = x(i,1); + const X_FLOAT ztmp = x(i,2); + const int itype = type(i); + + const int jnum = d_numneigh[i]; + + F_FLOAT rhotmp = 0.0; + F_FLOAT mutmp[3] = {0.0,0.0,0.0}; + F_FLOAT lambdatmp[6] = {0.0,0.0,0.0,0.0,0.0,0.0}; + int d_type_ji; + + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + + const X_FLOAT delx = xtmp - x(j,0); + const X_FLOAT dely = ytmp - x(j,1); + const X_FLOAT delz = ztmp - x(j,2); + const int jtype = type(j); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cutforcesq) { + F_FLOAT p = sqrt(rsq)*rdr + 1.0; + int m = static_cast (p); + m = MIN(m,nr-1); + p -= m; + p = MIN(p,1.0); + d_type_ji = d_type2rhor(jtype,itype); + rhotmp += ((d_rhor_spline(d_type_ji,m,3)*p + d_rhor_spline(d_type_ji,m,4))*p + + d_rhor_spline(d_type_ji,m,5))*p + d_rhor_spline(d_type_ji,m,6); + + d_type_ji = d_type2u2r(jtype,itype); + F_FLOAT u2 = ((d_u2r_spline(d_type_ji,m,3)*p + d_u2r_spline(d_type_ji,m,4))*p + + d_u2r_spline(d_type_ji,m,5))*p + d_u2r_spline(d_type_ji,m,6); + mutmp[0] += u2*delx; + mutmp[1] += u2*dely; + mutmp[2] += u2*delz; + + d_type_ji = d_type2w2r(jtype,itype); + F_FLOAT w2 = ((d_w2r_spline(d_type_ji,m,3)*p + d_w2r_spline(d_type_ji,m,4))*p + + d_w2r_spline(d_type_ji,m,5))*p + d_w2r_spline(d_type_ji,m,6); + lambdatmp[0] += w2*delx*delx; + lambdatmp[1] += w2*dely*dely; + lambdatmp[2] += w2*delz*delz; + lambdatmp[3] += w2*dely*delz; + lambdatmp[4] += w2*delx*delz; + lambdatmp[5] += w2*delx*dely; + } + + } + d_rho[i] += rhotmp; + + d_mu(i, 0) += mutmp[0]; + d_mu(i, 1) += mutmp[1]; + d_mu(i, 2) += mutmp[2]; + + d_lambda(i, 0) += lambdatmp[0]; + d_lambda(i, 1) += lambdatmp[1]; + d_lambda(i, 2) += lambdatmp[2]; + d_lambda(i, 3) += lambdatmp[3]; + d_lambda(i, 4) += lambdatmp[4]; + d_lambda(i, 5) += lambdatmp[5]; + + // fp = derivative of embedding energy at each atom + // phi = embedding energy at each atom + + F_FLOAT p = d_rho[i]*rdrho + 1.0; + int m = static_cast (p); + m = MAX(1,MIN(m,nrho-1)); + p -= m; + p = MIN(p,1.0); + const int d_type2frho_i = d_type2frho[itype]; + d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2); + if (EFLAG) { + F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + + d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6); + + phi += 0.5*(d_mu(i,0)*d_mu(i,0)+d_mu(i,1)*d_mu(i,1)+d_mu(i,2)*d_mu(i,2)); + phi += 0.5*(d_lambda(i,0)*d_lambda(i,0)+d_lambda(i,1)* + d_lambda(i,1)+d_lambda(i,2)*d_lambda(i,2)); + phi += 1.0*(d_lambda(i,3)*d_lambda(i,3)+d_lambda(i,4)* + d_lambda(i,4)+d_lambda(i,5)*d_lambda(i,5)); + phi -= 1.0/6.0*(d_lambda(i,0)+d_lambda(i,1)+d_lambda(i,2))* + (d_lambda(i,0)+d_lambda(i,1)+d_lambda(i,2)); + if (eflag_global) ev.evdwl += phi; + if (eflag_atom) d_eatom[i] += phi; + } + +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPKernelAB, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairADPKernelAB(), ii, ev); +} + +/* ---------------------------------------------------------------------- */ + +////Specialisation for Neighborlist types Half, HalfThread, Full +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPKernelC, const int &ii, EV_FLOAT& ev) const { + + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); + auto a_f = v_f.template access::value>(); + + const int i = d_ilist[ii]; + const X_FLOAT xtmp = x(i,0); + const X_FLOAT ytmp = x(i,1); + const X_FLOAT ztmp = x(i,2); + const int itype = type(i); + + const int jnum = d_numneigh[i]; + + F_FLOAT fxtmp = 0.0; + F_FLOAT fytmp = 0.0; + F_FLOAT fztmp = 0.0; + + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + const X_FLOAT delx = xtmp - x(j,0); + const X_FLOAT dely = ytmp - x(j,1); + const X_FLOAT delz = ztmp - x(j,2); + const int jtype = type(j); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cutforcesq) { + const F_FLOAT r = sqrt(rsq); + F_FLOAT p = r*rdr + 1.0; + int m = static_cast (p); + m = MIN(m,nr-1); + p -= m; + p = MIN(p,1.0); + + // rhoip = derivative of (density at atom j due to atom i) + // rhojp = derivative of (density at atom i due to atom j) + // phi = pair potential energy + // phip = phi' + // z2 = phi * r + // z2p = (phi * r)' = (phi' r) + phi + // u2 = u + // u2p = u' + // w2 = w + // w2p = w' + // psip needs both fp[i] and fp[j] terms since r_ij appears in two + // terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji) + // hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip + + const int d_type2rhor_ij = d_type2rhor(itype,jtype); + const F_FLOAT rhoip = (d_rhor_spline(d_type2rhor_ij,m,0)*p + d_rhor_spline(d_type2rhor_ij,m,1))*p + + d_rhor_spline(d_type2rhor_ij,m,2); + const int d_type2rhor_ji = d_type2rhor(jtype,itype); + const F_FLOAT rhojp = (d_rhor_spline(d_type2rhor_ji,m,0)*p + d_rhor_spline(d_type2rhor_ji,m,1))*p + + d_rhor_spline(d_type2rhor_ji,m,2); + const int d_type2z2r_ij = d_type2z2r(itype,jtype); + const F_FLOAT z2p = (d_z2r_spline(d_type2z2r_ij,m,0)*p+d_z2r_spline(d_type2z2r_ij,m,1))*p + d_z2r_spline(d_type2z2r_ij,m,2); + const F_FLOAT z2 = ((d_z2r_spline(d_type2z2r_ij,m,3)*p + d_z2r_spline(d_type2z2r_ij,m,4))*p + + d_z2r_spline(d_type2z2r_ij,m,5))*p+d_z2r_spline(d_type2z2r_ij,m,6); + + const int d_type2u2r_ij = d_type2u2r(itype,jtype); + const F_FLOAT u2p = (d_u2r_spline(d_type2u2r_ij,m,0)*p + d_u2r_spline(d_type2u2r_ij,m,1))*p + + d_u2r_spline(d_type2u2r_ij,m,2); + + const F_FLOAT u2 = ((d_u2r_spline(d_type2u2r_ij,m,3)*p + d_u2r_spline(d_type2u2r_ij,m,4))*p + + d_u2r_spline(d_type2u2r_ij,m,5))*p + d_u2r_spline(d_type2u2r_ij,m,6); + + + const int d_type2w2r_ij = d_type2w2r(itype,jtype); + const F_FLOAT w2p = (d_w2r_spline(d_type2w2r_ij,m,0)*p + d_w2r_spline(d_type2w2r_ij,m,1))*p + + d_w2r_spline(d_type2w2r_ij,m,2); + + const F_FLOAT w2 = ((d_w2r_spline(d_type2w2r_ij,m,3)*p + d_w2r_spline(d_type2w2r_ij,m,4))*p + + d_w2r_spline(d_type2w2r_ij,m,5))*p + d_w2r_spline(d_type2w2r_ij,m,6); + + + + const F_FLOAT recip = 1.0/r; + const F_FLOAT phi = z2*recip; + const F_FLOAT phip = z2p*recip - phi*recip; + const F_FLOAT psip = d_fp[i]*rhojp + d_fp[j]*rhoip + phip; + const F_FLOAT fpair = -psip*recip; + + const F_FLOAT delmux = d_mu(i, 0)-d_mu(j,0); + const F_FLOAT delmuy = d_mu(i, 1)-d_mu(j,1); + const F_FLOAT delmuz = d_mu(i, 2)-d_mu(j,2); + const F_FLOAT trdelmu = delmux*delx+delmuy*dely+delmuz*delz; + const F_FLOAT sumlamxx = d_lambda(i,0)+d_lambda(j,0); + const F_FLOAT sumlamyy = d_lambda(i,1)+d_lambda(j,1); + const F_FLOAT sumlamzz = d_lambda(i,2)+d_lambda(j,2); + const F_FLOAT sumlamyz = d_lambda(i,3)+d_lambda(j,3); + const F_FLOAT sumlamxz = d_lambda(i,4)+d_lambda(j,4); + const F_FLOAT sumlamxy = d_lambda(i,5)+d_lambda(j,5); + + const F_FLOAT tradellam = sumlamxx*delx*delx+sumlamyy*dely*dely+ + sumlamzz*delz*delz+2.0*sumlamxy*delx*dely+ + 2.0*sumlamxz*delx*delz+2.0*sumlamyz*dely*delz; + const F_FLOAT nu = sumlamxx+sumlamyy+sumlamzz; + + const F_FLOAT adpx = -1.0*(delmux*u2 + trdelmu*u2p*delx*recip + + 2.0*w2*(sumlamxx*delx+sumlamxy*dely+sumlamxz*delz) + + w2p*delx*recip*tradellam - 1.0/3.0*nu*(w2p*r+2.0*w2)*delx); + const F_FLOAT adpy = -1.0*(delmuy*u2 + trdelmu*u2p*dely*recip + + 2.0*w2*(sumlamxy*delx+sumlamyy*dely+sumlamyz*delz) + + w2p*dely*recip*tradellam - 1.0/3.0*nu*(w2p*r+2.0*w2)*dely); + const F_FLOAT adpz = -1.0*(delmuz*u2 + trdelmu*u2p*delz*recip + + 2.0*w2*(sumlamxz*delx+sumlamyz*dely+sumlamzz*delz) + + w2p*delz*recip*tradellam - 1.0/3.0*nu*(w2p*r+2.0*w2)*delz); + + F_FLOAT fx = delx*fpair + adpx; + F_FLOAT fy = dely*fpair + adpy; + F_FLOAT fz = delz*fpair + adpz; + + fxtmp += fx; + fytmp += fy; + fztmp += fz; + + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { + a_f(j,0) -= fx; + a_f(j,1) -= fy; + a_f(j,2) -= fz; + } + + if (EVFLAG) { + if (eflag) { + ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,phi,fpair,delx,dely,delz); + } + + } + } + + a_f(i,0) += fxtmp; + a_f(i,1) += fytmp; + a_f(i,2) += fztmp; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::operator()(TagPairADPKernelC, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairADPKernelC(), ii, ev); +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void PairADPKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int VFLAG = vflag_either; + + // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_eatom = ScatterViewHelper::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); + auto a_eatom = v_eatom.template access::value>(); + + auto v_vatom = ScatterViewHelper::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); + auto a_vatom = v_vatom.template access::value>(); + + if (EFLAG) { + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) a_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) a_eatom[j] += epairhalf; + } else { + a_eatom[i] += epairhalf; + } + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + a_vatom(i,0) += 0.5*v0; + a_vatom(i,1) += 0.5*v1; + a_vatom(i,2) += 0.5*v2; + a_vatom(i,3) += 0.5*v3; + a_vatom(i,4) += 0.5*v4; + a_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + a_vatom(j,0) += 0.5*v0; + a_vatom(j,1) += 0.5*v1; + a_vatom(j,2) += 0.5*v2; + a_vatom(j,3) += 0.5*v3; + a_vatom(j,4) += 0.5*v4; + a_vatom(j,5) += 0.5*v5; + } + } else { + a_vatom(i,0) += 0.5*v0; + a_vatom(i,1) += 0.5*v1; + a_vatom(i,2) += 0.5*v2; + a_vatom(i,3) += 0.5*v3; + a_vatom(i,4) += 0.5*v4; + a_vatom(i,5) += 0.5*v5; + } + } + } +} + +namespace LAMMPS_NS { +template class PairADPKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairADPKokkos; +#endif +} diff --git a/src/KOKKOS/pair_adp_kokkos.h b/src/KOKKOS/pair_adp_kokkos.h new file mode 100755 index 0000000000..cf7b1c062d --- /dev/null +++ b/src/KOKKOS/pair_adp_kokkos.h @@ -0,0 +1,198 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Vladislav Galigerov (HSE), Vsevolod Nikolskiy (HSE) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(adp/kk,PairADPKokkos); +PairStyle(adp/kk/device,PairADPKokkos); +PairStyle(adp/kk/host,PairADPKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_ADP_KOKKOS_H +#define LMP_PAIR_ADP_KOKKOS_H + +#include "kokkos_base.h" +#include "pair_kokkos.h" +#include "pair_adp.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +struct TagPairADPPackForwardComm{}; +struct TagPairADPUnpackForwardComm{}; +struct TagPairADPInitialize{}; + +template +struct TagPairADPKernelA{}; + +template +struct TagPairADPKernelB{}; + +template +struct TagPairADPKernelAB{}; + +template +struct TagPairADPKernelC{}; + +template +class PairADPKokkos : public PairADP, public KokkosBase +{ + public: + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + PairADPKokkos(class LAMMPS *); + ~PairADPKokkos(); + void compute(int, int); + void init_style(); + void *extract(const char *, int &) { return nullptr; } + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPPackForwardComm, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPUnpackForwardComm, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPInitialize, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPKernelA, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPKernelB, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPKernelB, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPKernelAB, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPKernelAB, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPKernelC, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairADPKernelC, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const; + + int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, + int, int *); + void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + + protected: + typename AT::t_x_array x; + typename AT::t_f_array f; + typename AT::t_int_1d type; + typename AT::t_tagint_1d tag; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + + int need_dup; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_mu; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_lambda; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; + + + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_mu; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_lambda; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; + + DAT::tdual_ffloat_1d k_rho; + DAT::tdual_ffloat_1d k_fp; + DAT::tdual_f_array k_mu; + DAT::tdual_virial_array k_lambda; + typename AT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_fp; + typename AT::t_f_array d_mu; + typename AT::t_virial_array d_lambda; + HAT::t_ffloat_1d h_rho; + HAT::t_ffloat_1d h_fp; + HAT::t_f_array h_mu; + HAT::t_virial_array h_lambda; + + typename AT::t_int_1d d_type2frho; + typename AT::t_int_2d_dl d_type2rhor; + typename AT::t_int_2d_dl d_type2z2r; + typename AT::t_int_2d_dl d_type2u2r; + typename AT::t_int_2d_dl d_type2w2r; + + typedef Kokkos::DualView tdual_ffloat_2d_n7; + typedef typename tdual_ffloat_2d_n7::t_dev_const t_ffloat_2d_n7; + typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7; + + t_ffloat_2d_n7 d_frho_spline; + t_ffloat_2d_n7 d_rhor_spline; + t_ffloat_2d_n7 d_z2r_spline; + t_ffloat_2d_n7 d_u2r_spline, d_w2r_spline; + + void interpolate(int, double, double *, t_host_ffloat_2d_n7, int); + void file2array(); + void array2spline(); + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d d_ilist; + typename AT::t_int_1d d_numneigh; + + int iswap; + int first; + typename AT::t_int_2d d_sendlist; + typename AT::t_xfloat_1d_um v_buf; + + int neighflag,newton_pair; + int nlocal,nall,eflag,vflag; + + friend void pair_virial_fdotr_compute(PairADPKokkos*); +}; + + +} +#endif +#endif + diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 819a57efa2..86dd2670e8 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -76,6 +76,7 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp) PairADP::~PairADP() { + if(copymode) return; memory->destroy(rho); memory->destroy(fp); memory->destroy(mu); diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index 416ad26fc3..a82028687c 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -78,11 +78,11 @@ class PairADP : public Pair { Setfl *setfl; void allocate(); - void array2spline(); + virtual void array2spline(); void interpolate(int, double, double *, double **); void read_file(char *); - void file2array(); + virtual void file2array(); }; } // namespace LAMMPS_NS From 0e5a66b1cd795f33ceacb4cf6f141957fbd42e8d Mon Sep 17 00:00:00 2001 From: Tim Bernhard Date: Mon, 2 May 2022 17:34:08 +0200 Subject: [PATCH 138/343] Implement a aveabs and sumabs reduce command --- doc/src/compute_reduce.rst | 11 +++++++---- src/compute_reduce.cpp | 15 +++++++++------ src/compute_reduce.h | 2 +- 3 files changed, 17 insertions(+), 11 deletions(-) diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst index 1793830e0a..5a671916ce 100644 --- a/doc/src/compute_reduce.rst +++ b/doc/src/compute_reduce.rst @@ -23,7 +23,7 @@ Syntax *reduce/region* arg = region-ID region-ID = ID of region to use for choosing atoms -* mode = *sum* or *min* or *max* or *ave* or *sumsq* or *avesq* +* mode = *sum* or *min* or *max* or *ave* or *sumsq* or *avesq* or *sumabs* or *aveabs* * one or more inputs can be listed * input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name @@ -77,7 +77,10 @@ option sums the square of the values in the vector into a global total. The *avesq* setting does the same as *sumsq*, then divides the sum of squares by the number of values. The last two options can be useful for calculating the variance of some quantity, e.g. variance = -sumsq - ave\^2. +sumsq - ave\^2. The *sumabs* option sums the absolute values in the +vector into a global total. The *aveabs* setting does the same as +*sumabs*, then divides the sum of absolute values by the number of +values. Each listed input is operated on independently. For per-atom inputs, the group specified with this command means only atoms within the @@ -189,7 +192,7 @@ value. If multiple inputs are specified, this compute produces a global vector of values, the length of which is equal to the number of inputs specified. -As discussed below, for the *sum* and *sumsq* modes, the value(s) +As discussed below, for the *sum*, *sumabs* and *sumsq* modes, the value(s) produced by this compute are all "extensive", meaning their value scales linearly with the number of atoms involved. If normalized values are desired, this compute can be accessed by the :doc:`thermo_style custom ` command with :doc:`thermo_modify norm yes ` set as an option. Or it can be accessed by a @@ -208,7 +211,7 @@ compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. All the scalar or vector values calculated by this compute are -"intensive", except when the *sum* or *sumsq* modes are used on +"intensive", except when the *sum*, *sumabs* or *sumsq* modes are used on per-atom or local vectors, in which case the calculated values are "extensive". diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index a471b954ed..c0e26b1a38 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -56,10 +56,12 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[iarg],"sum") == 0) mode = SUM; else if (strcmp(arg[iarg],"sumsq") == 0) mode = SUMSQ; + else if (strcmp(arg[iarg],"sumabs") == 0) mode = SUMABS; else if (strcmp(arg[iarg],"min") == 0) mode = MINN; else if (strcmp(arg[iarg],"max") == 0) mode = MAXX; else if (strcmp(arg[iarg],"ave") == 0) mode = AVE; else if (strcmp(arg[iarg],"avesq") == 0) mode = AVESQ; + else if (strcmp(arg[iarg],"aveabs") == 0) mode = AVEABS; else error->all(FLERR,"Illegal compute reduce command"); iarg++; @@ -261,14 +263,14 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : if (nvalues == 1) { scalar_flag = 1; - if (mode == SUM || mode == SUMSQ) extscalar = 1; + if (mode == SUM || mode == SUMSQ || mode == SUMABS) extscalar = 1; else extscalar = 0; vector = onevec = nullptr; indices = owner = nullptr; } else { vector_flag = 1; size_vector = nvalues; - if (mode == SUM || mode == SUMSQ) extvector = 1; + if (mode == SUM || mode == SUMSQ || mode == SUMABS) extvector = 1; else extvector = 0; vector = new double[size_vector]; onevec = new double[size_vector]; @@ -346,13 +348,13 @@ double ComputeReduce::compute_scalar() double one = compute_one(0,-1); - if (mode == SUM || mode == SUMSQ) { + if (mode == SUM || mode == SUMSQ || mode == SUMABS) { MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world); } else if (mode == MINN) { MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_MIN,world); } else if (mode == MAXX) { MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_MAX,world); - } else if (mode == AVE || mode == AVESQ) { + } else if (mode == AVE || mode == AVESQ || mode == AVEABS) { MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world); bigint n = count(0); if (n) scalar /= n; @@ -373,7 +375,7 @@ void ComputeReduce::compute_vector() indices[m] = index; } - if (mode == SUM || mode == SUMSQ) { + if (mode == SUM || mode == SUMSQ || mode == AVEABS) { for (int m = 0; m < nvalues; m++) MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_SUM,world); @@ -421,7 +423,7 @@ void ComputeReduce::compute_vector() } } - } else if (mode == AVE || mode == AVESQ) { + } else if (mode == AVE || mode == AVESQ || mode == AVEABS) { for (int m = 0; m < nvalues; m++) { MPI_Allreduce(&onevec[m],&vector[m],1,MPI_DOUBLE,MPI_SUM,world); bigint n = count(m); @@ -644,6 +646,7 @@ void ComputeReduce::combine(double &one, double two, int i) { if (mode == SUM || mode == AVE) one += two; else if (mode == SUMSQ || mode == AVESQ) one += two*two; + else if (mode == SUMABS || mode == AVEABS) one += std::fabs(two); else if (mode == MINN) { if (two < one) { one = two; diff --git a/src/compute_reduce.h b/src/compute_reduce.h index 24745a456a..cfad0afe69 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class ComputeReduce : public Compute { public: - enum { SUM, SUMSQ, MINN, MAXX, AVE, AVESQ }; + enum { SUM, SUMSQ, SUMABS, MINN, MAXX, AVE, AVESQ, AVEABS }; enum { PERATOM, LOCAL }; ComputeReduce(class LAMMPS *, int, char **); From d3843dbf09c251184114e9c2dbdd73a24b1e2942 Mon Sep 17 00:00:00 2001 From: Vladislav Galigerov Date: Mon, 2 May 2022 19:16:59 +0300 Subject: [PATCH 139/343] Add adp/kk to install script --- src/KOKKOS/Install.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 65ac13c061..24e1779a6e 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -214,6 +214,8 @@ action min_kokkos.h action min_linesearch_kokkos.cpp action min_linesearch_kokkos.h action pack_kokkos.h pack.h +action pair_adp_kokkos.cpp +action pair_adp_kokkos.h action pair_buck_coul_cut_kokkos.cpp action pair_buck_coul_cut_kokkos.h action pair_buck_coul_long_kokkos.cpp pair_buck_coul_long.cpp From cb345870a9300d18b7188f7dee34d9703279ecf7 Mon Sep 17 00:00:00 2001 From: Vladislav Galigerov Date: Mon, 2 May 2022 19:24:01 +0300 Subject: [PATCH 140/343] Add adp/kk to install script (fix commit #d3843db) --- src/KOKKOS/Install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 24e1779a6e..da397cd677 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -214,8 +214,8 @@ action min_kokkos.h action min_linesearch_kokkos.cpp action min_linesearch_kokkos.h action pack_kokkos.h pack.h -action pair_adp_kokkos.cpp -action pair_adp_kokkos.h +action pair_adp_kokkos.cpp pair_adp.cpp +action pair_adp_kokkos.h pair_adp.h action pair_buck_coul_cut_kokkos.cpp action pair_buck_coul_cut_kokkos.h action pair_buck_coul_long_kokkos.cpp pair_buck_coul_long.cpp From df776410715f4e1869c64cf9a0e156c2b6fd5710 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 2 May 2022 13:40:39 -0400 Subject: [PATCH 141/343] fix permissions and whitespace --- src/KOKKOS/pair_adp_kokkos.cpp | 8 ++++---- src/KOKKOS/pair_adp_kokkos.h | 0 2 files changed, 4 insertions(+), 4 deletions(-) mode change 100755 => 100644 src/KOKKOS/pair_adp_kokkos.cpp mode change 100755 => 100644 src/KOKKOS/pair_adp_kokkos.h diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp old mode 100755 new mode 100644 index 0539876df8..99456b2882 --- a/src/KOKKOS/pair_adp_kokkos.cpp +++ b/src/KOKKOS/pair_adp_kokkos.cpp @@ -323,7 +323,7 @@ void PairADPKokkos::init_style() neighflag = lmp->kokkos->neighflag; auto request = neighbor->find_request(this); request->set_kokkos_host(std::is_same::value && - !std::is_same::value); + !std::is_same::value); request->set_kokkos_device(std::is_same::value); if(neighflag == FULL) request->enable_full(); } @@ -669,7 +669,7 @@ KOKKOS_INLINE_FUNCTION void PairADPKokkos::operator()(TagPairADPKernelA, const int &ii) const { // rho = density at each atom - // vector mu and tensor lambda are ADP-specific + // vector mu and tensor lambda are ADP-specific // loop over neighbors of my atoms // The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -996,14 +996,14 @@ void PairADPKokkos::operator()(TagPairADPKernelC Date: Mon, 2 May 2022 22:16:28 +0300 Subject: [PATCH 142/343] Fix virial computation in adp/kk --- src/KOKKOS/pair_adp_kokkos.cpp | 16 ++++++++-------- src/KOKKOS/pair_adp_kokkos.h | 2 +- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp index 99456b2882..004501d7e4 100644 --- a/src/KOKKOS/pair_adp_kokkos.cpp +++ b/src/KOKKOS/pair_adp_kokkos.cpp @@ -1057,7 +1057,7 @@ void PairADPKokkos::operator()(TagPairADPKernelCtemplate ev_tally(ev,i,j,phi,fpair,delx,dely,delz); + if (vflag_either || eflag_atom) this->template ev_tally(ev,i,j,phi,fx,fy,fz,delx,dely,delz); } } @@ -1082,7 +1082,7 @@ template template KOKKOS_INLINE_FUNCTION void PairADPKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, - const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &epair, const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const { const int EFLAG = eflag; @@ -1109,12 +1109,12 @@ void PairADPKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int & } if (VFLAG) { - const E_FLOAT v0 = delx*delx*fpair; - const E_FLOAT v1 = dely*dely*fpair; - const E_FLOAT v2 = delz*delz*fpair; - const E_FLOAT v3 = delx*dely*fpair; - const E_FLOAT v4 = delx*delz*fpair; - const E_FLOAT v5 = dely*delz*fpair; + const E_FLOAT v0 = delx*fx; + const E_FLOAT v1 = dely*fy; + const E_FLOAT v2 = delz*fz; + const E_FLOAT v3 = delx*fy; + const E_FLOAT v4 = delx*fz; + const E_FLOAT v5 = dely*fz; if (vflag_global) { if (NEIGHFLAG!=FULL) { diff --git a/src/KOKKOS/pair_adp_kokkos.h b/src/KOKKOS/pair_adp_kokkos.h index cf7b1c062d..d600d754ba 100644 --- a/src/KOKKOS/pair_adp_kokkos.h +++ b/src/KOKKOS/pair_adp_kokkos.h @@ -106,7 +106,7 @@ class PairADPKokkos : public PairADP, public KokkosBase template KOKKOS_INLINE_FUNCTION void ev_tally(EV_FLOAT &ev, const int &i, const int &j, - const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &epair, const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, From bd5858019e36d7089c55f8f6b42de161be643cbe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 2 May 2022 17:06:28 -0400 Subject: [PATCH 143/343] add minimal unit test for Region class --- unittest/commands/CMakeLists.txt | 4 + unittest/commands/test_regions.cpp | 231 +++++++++++++++++++++++++++++ 2 files changed, 235 insertions(+) create mode 100644 unittest/commands/test_regions.cpp diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index 6d5ea802d4..f6ef263f5f 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -21,6 +21,10 @@ add_executable(test_groups test_groups.cpp) target_link_libraries(test_groups PRIVATE lammps GTest::GMock) add_test(NAME Groups COMMAND test_groups) +add_executable(test_regions test_regions.cpp) +target_link_libraries(test_regions PRIVATE lammps GTest::GMock) +add_test(NAME Regions COMMAND test_regions) + add_executable(test_variables test_variables.cpp) target_link_libraries(test_variables PRIVATE lammps GTest::GMock) add_test(NAME Variables COMMAND test_variables) diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp new file mode 100644 index 0000000000..57d36e608e --- /dev/null +++ b/unittest/commands/test_regions.cpp @@ -0,0 +1,231 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "lammps.h" + +#include "atom.h" +#include "domain.h" +#include "group.h" +#include "info.h" +#include "input.h" +#include "region.h" + +#include "../testing/core.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +using LAMMPS_NS::utils::split_words; + +namespace LAMMPS_NS { +using ::testing::ExitedWithCode; +using ::testing::StrEq; + +class RegionTest : public LAMMPSTest { +protected: + Atom *atom; + Domain *domain; + Group *group; + + void SetUp() override + { + testbinary = "RegionTest"; + LAMMPSTest::SetUp(); + atom = lmp->atom; + domain = lmp->domain; + group = lmp->group; + } + + void atomic_system() + { + BEGIN_HIDE_OUTPUT(); + command("units real"); + command("lattice sc 1.0 origin 0.125 0.125 0.125"); + command("region box block -10 10 -10 10 -10 10"); + command("create_box 8 box"); + command("create_atoms 1 box"); + command("mass * 1.0"); + END_HIDE_OUTPUT(); + } +}; + +TEST_F(RegionTest, NoBox) +{ + auto list = domain->get_region_list(); + ASSERT_EQ(list.size(), 0); + BEGIN_HIDE_OUTPUT(); + command("region reg1 block 0 1 0 1 0 1"); + command("region reg2 cone x 0 0 2 1 0 1 units box"); + command("region reg3 plane 0 0 0 0 0 1 side out"); + command("region reg4 prism 0 1 0 1 0 1 0.1 0.2 0.3"); + command("region reg5 sphere 0 0 0 1"); + command("region reg6 union 3 reg1 reg2 reg3"); + command("region reg7 intersect 3 reg1 reg2 reg4"); + END_HIDE_OUTPUT(); + list = domain->get_region_list(); + EXPECT_EQ(list.size(), 7); + + auto reg = domain->get_region_by_id("reg1"); + EXPECT_EQ(reg->interior, 1); + EXPECT_EQ(reg->scaleflag, 1); + EXPECT_EQ(reg->bboxflag, 1); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + reg = domain->get_region_by_id("reg2"); + EXPECT_EQ(reg->interior, 1); + EXPECT_EQ(reg->scaleflag, 0); + EXPECT_EQ(reg->bboxflag, 1); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + reg = domain->get_region_by_id("reg3"); + EXPECT_EQ(reg->interior, 0); + EXPECT_EQ(reg->scaleflag, 1); + EXPECT_EQ(reg->bboxflag, 0); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + reg = domain->get_region_by_id("reg4"); + EXPECT_EQ(reg->interior, 1); + EXPECT_EQ(reg->scaleflag, 1); + EXPECT_EQ(reg->bboxflag, 1); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + reg = domain->get_region_by_id("reg5"); + EXPECT_EQ(reg->interior, 1); + EXPECT_EQ(reg->scaleflag, 1); + EXPECT_EQ(reg->bboxflag, 1); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + reg = domain->get_region_by_id("reg6"); + EXPECT_EQ(reg->interior, 1); + EXPECT_EQ(reg->scaleflag, 1); + EXPECT_EQ(reg->bboxflag, 0); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + reg = domain->get_region_by_id("reg7"); + EXPECT_EQ(reg->interior, 1); + EXPECT_EQ(reg->scaleflag, 1); + EXPECT_EQ(reg->bboxflag, 1); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + TEST_FAILURE(".*ERROR: Unrecognized region style 'xxx'.*", command("region new1 xxx");); + TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1");); +} + +TEST_F(RegionTest, Counts) +{ + atomic_system(); + + BEGIN_HIDE_OUTPUT(); + command("region reg1 block 0 5 0 5 -5 5"); + command("region reg2 cone y 0 0 10 0 -5 5 units box"); + command("region reg3 plane 0 0 0 0 1 0 side out"); + command("region reg4 prism -5 5 -5 5 -5 5 0.1 0.2 0.3 units box"); + command("region reg5 sphere 0 0 0 6"); + command("region reg6 union 3 reg1 reg2 reg3"); + command("region reg7 intersect 3 reg1 reg2 reg4"); + END_HIDE_OUTPUT(); + + auto x = atom->x; + auto reg1 = domain->get_region_by_id("reg1"); + auto reg2 = domain->get_region_by_id("reg2"); + auto reg3 = domain->get_region_by_id("reg3"); + auto reg4 = domain->get_region_by_id("reg4"); + auto reg5 = domain->get_region_by_id("reg5"); + auto reg6 = domain->get_region_by_id("reg6"); + auto reg7 = domain->get_region_by_id("reg7"); + int count1, count2, count3, count4, count5, count6, count7; + count1 = count2 = count3 = count4 = count5 = count6 = count7 = 0; + reg1->prematch(); + reg2->prematch(); + reg3->prematch(); + reg4->prematch(); + reg5->prematch(); + reg6->prematch(); + reg7->prematch(); + + for (int i = 0; i < atom->nlocal; ++i) { + if (reg1->match(x[i][0], x[i][1], x[i][2])) ++count1; + if (reg2->match(x[i][0], x[i][1], x[i][2])) ++count2; + if (reg3->match(x[i][0], x[i][1], x[i][2])) ++count3; + if (reg4->match(x[i][0], x[i][1], x[i][2])) ++count4; + if (reg5->match(x[i][0], x[i][1], x[i][2])) ++count5; + if (reg6->match(x[i][0], x[i][1], x[i][2])) ++count6; + if (reg7->match(x[i][0], x[i][1], x[i][2])) ++count7; + } + EXPECT_EQ(count1, 250); + EXPECT_EQ(count2, 1132); + EXPECT_EQ(count3, 4000); + EXPECT_EQ(count4, 1000); + EXPECT_EQ(count5, 907); + EXPECT_EQ(count6, 4314); + EXPECT_EQ(count7, 86); +} +} // namespace LAMMPS_NS + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n"; + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} From 257a07066659e3c493b00c953f28a0419ab0b2e4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 3 May 2022 11:02:01 -0400 Subject: [PATCH 144/343] add test for ellipsoid, check for special case of ellipsoid/prism --- src/region_intersect.cpp | 2 +- unittest/commands/test_regions.cpp | 47 +++++++++++++++++++++++++++--- 2 files changed, 44 insertions(+), 5 deletions(-) diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp index 7e6c79b62e..682dd269c0 100644 --- a/src/region_intersect.cpp +++ b/src/region_intersect.cpp @@ -117,7 +117,7 @@ void RegIntersect::init() { Region::init(); - // re-build list of sub-regions in case other regions were deleted + // re-build list of sub-regions in case regions were changed // error if a sub-region was deleted for (int ilist = 0; ilist < nregion; ilist++) { diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp index 57d36e608e..3b614aa6ad 100644 --- a/unittest/commands/test_regions.cpp +++ b/unittest/commands/test_regions.cpp @@ -76,9 +76,10 @@ TEST_F(RegionTest, NoBox) command("region reg5 sphere 0 0 0 1"); command("region reg6 union 3 reg1 reg2 reg3"); command("region reg7 intersect 3 reg1 reg2 reg4"); + command("region reg8 ellipsoid 0 0 0 2 1 2"); END_HIDE_OUTPUT(); list = domain->get_region_list(); - EXPECT_EQ(list.size(), 7); + EXPECT_EQ(list.size(), 8); auto reg = domain->get_region_by_id("reg1"); EXPECT_EQ(reg->interior, 1); @@ -150,8 +151,31 @@ TEST_F(RegionTest, NoBox) EXPECT_EQ(reg->rotateflag, 0); EXPECT_EQ(reg->openflag, 0); + reg = domain->get_region_by_id("reg8"); + EXPECT_EQ(reg->interior, 1); + EXPECT_EQ(reg->scaleflag, 1); + EXPECT_EQ(reg->bboxflag, 1); + EXPECT_EQ(reg->varshape, 0); + EXPECT_EQ(reg->dynamic, 0); + EXPECT_EQ(reg->moveflag, 0); + EXPECT_EQ(reg->rotateflag, 0); + EXPECT_EQ(reg->openflag, 0); + + BEGIN_HIDE_OUTPUT(); + command("region reg3 delete"); + command("region reg5 delete"); + command("region reg6 delete"); + command("region reg1 delete"); + END_HIDE_OUTPUT(); + list = domain->get_region_list(); + EXPECT_EQ(list.size(), 4); + + reg = domain->get_region_by_id("reg7"); + TEST_FAILURE(".*ERROR: Region intersect region reg1 does not exist.*", reg->init();); + TEST_FAILURE(".*ERROR: Unrecognized region style 'xxx'.*", command("region new1 xxx");); TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1");); + TEST_FAILURE(".*ERROR: Delete region reg3 does not exist.*", command("region reg3 delete");); } TEST_F(RegionTest, Counts) @@ -163,9 +187,12 @@ TEST_F(RegionTest, Counts) command("region reg2 cone y 0 0 10 0 -5 5 units box"); command("region reg3 plane 0 0 0 0 1 0 side out"); command("region reg4 prism -5 5 -5 5 -5 5 0.1 0.2 0.3 units box"); - command("region reg5 sphere 0 0 0 6"); + command("region reg5 sphere 1 0 0 6"); command("region reg6 union 3 reg1 reg2 reg3"); command("region reg7 intersect 3 reg1 reg2 reg4"); + command("region reg8 ellipsoid 0 0 0 5 2 3"); + command("region reg9 ellipsoid 1 0 0 6 6 6"); // same as sphere + command("region reg10 prism 0 5 0 5 -5 5 0.0 0.0 0.0"); // same as block END_HIDE_OUTPUT(); auto x = atom->x; @@ -176,8 +203,11 @@ TEST_F(RegionTest, Counts) auto reg5 = domain->get_region_by_id("reg5"); auto reg6 = domain->get_region_by_id("reg6"); auto reg7 = domain->get_region_by_id("reg7"); - int count1, count2, count3, count4, count5, count6, count7; - count1 = count2 = count3 = count4 = count5 = count6 = count7 = 0; + auto reg8 = domain->get_region_by_id("reg8"); + auto reg9 = domain->get_region_by_id("reg9"); + auto reg10 = domain->get_region_by_id("reg10"); + int count1, count2, count3, count4, count5, count6, count7, count8, count9, count10; + count1 = count2 = count3 = count4 = count5 = count6 = count7 = count8 = count9 = count10 = 0; reg1->prematch(); reg2->prematch(); reg3->prematch(); @@ -185,6 +215,9 @@ TEST_F(RegionTest, Counts) reg5->prematch(); reg6->prematch(); reg7->prematch(); + reg8->prematch(); + reg9->prematch(); + reg10->prematch(); for (int i = 0; i < atom->nlocal; ++i) { if (reg1->match(x[i][0], x[i][1], x[i][2])) ++count1; @@ -194,6 +227,9 @@ TEST_F(RegionTest, Counts) if (reg5->match(x[i][0], x[i][1], x[i][2])) ++count5; if (reg6->match(x[i][0], x[i][1], x[i][2])) ++count6; if (reg7->match(x[i][0], x[i][1], x[i][2])) ++count7; + if (reg8->match(x[i][0], x[i][1], x[i][2])) ++count8; + if (reg9->match(x[i][0], x[i][1], x[i][2])) ++count9; + if (reg10->match(x[i][0], x[i][1], x[i][2])) ++count10; } EXPECT_EQ(count1, 250); EXPECT_EQ(count2, 1132); @@ -202,6 +238,9 @@ TEST_F(RegionTest, Counts) EXPECT_EQ(count5, 907); EXPECT_EQ(count6, 4314); EXPECT_EQ(count7, 86); + EXPECT_EQ(count8, 122); + EXPECT_EQ(count9, count5); + EXPECT_EQ(count10, count1); } } // namespace LAMMPS_NS From e7153d30c837910655e924e153676db5e107ea40 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 3 May 2022 11:19:57 -0400 Subject: [PATCH 145/343] re-enable dynamic group support for tally computes --- doc/src/compute_tally.rst | 4 +++- src/TALLY/compute_force_tally.cpp | 1 - src/TALLY/compute_heat_flux_tally.cpp | 1 - src/TALLY/compute_heat_flux_virial_tally.cpp | 1 - src/TALLY/compute_pe_mol_tally.cpp | 1 - src/TALLY/compute_pe_tally.cpp | 1 - src/TALLY/compute_stress_tally.cpp | 1 - 7 files changed, 3 insertions(+), 7 deletions(-) diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst index 45ebb42843..47f8c5da48 100644 --- a/doc/src/compute_tally.rst +++ b/doc/src/compute_tally.rst @@ -198,7 +198,9 @@ potentials only include the pair potential portion of the EAM interaction when used by this compute, not the embedding term. Also bonded or Kspace interactions do not contribute to this compute. -The computes in this package are not compatible with dynamic groups. +When used with dynamic groups, a :doc:`run 0 ` command needs to +be inserted in order to initialize the dynamic groups before accessing +the computes. Related commands """""""""""""""" diff --git a/src/TALLY/compute_force_tally.cpp b/src/TALLY/compute_force_tally.cpp index 562a191f20..052bb267fa 100644 --- a/src/TALLY/compute_force_tally.cpp +++ b/src/TALLY/compute_force_tally.cpp @@ -39,7 +39,6 @@ ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) : Comput vector_flag = 0; peratom_flag = 1; timeflag = 1; - dynamic_group_allow = 0; comm_reverse = size_peratom_cols = 3; extscalar = 1; diff --git a/src/TALLY/compute_heat_flux_tally.cpp b/src/TALLY/compute_heat_flux_tally.cpp index 46a6d60295..5a2211216e 100644 --- a/src/TALLY/compute_heat_flux_tally.cpp +++ b/src/TALLY/compute_heat_flux_tally.cpp @@ -37,7 +37,6 @@ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) : vector_flag = 1; timeflag = 1; - dynamic_group_allow = 0; comm_reverse = 7; extvector = 1; diff --git a/src/TALLY/compute_heat_flux_virial_tally.cpp b/src/TALLY/compute_heat_flux_virial_tally.cpp index 272544ea21..1eac3ac307 100644 --- a/src/TALLY/compute_heat_flux_virial_tally.cpp +++ b/src/TALLY/compute_heat_flux_virial_tally.cpp @@ -40,7 +40,6 @@ ComputeHeatFluxVirialTally::ComputeHeatFluxVirialTally(LAMMPS *lmp, int narg, ch vector_flag = 0; peratom_flag = 1; timeflag = 1; - dynamic_group_allow = 0; comm_reverse = size_peratom_cols = 3; extscalar = 1; diff --git a/src/TALLY/compute_pe_mol_tally.cpp b/src/TALLY/compute_pe_mol_tally.cpp index fc3efb272b..7267272c99 100644 --- a/src/TALLY/compute_pe_mol_tally.cpp +++ b/src/TALLY/compute_pe_mol_tally.cpp @@ -36,7 +36,6 @@ ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : Comput vector_flag = 1; size_vector = 4; timeflag = 1; - dynamic_group_allow = 0; extvector = 1; peflag = 1; // we need Pair::ev_tally() to be run diff --git a/src/TALLY/compute_pe_tally.cpp b/src/TALLY/compute_pe_tally.cpp index 39e8b5ba46..bc31890dcc 100644 --- a/src/TALLY/compute_pe_tally.cpp +++ b/src/TALLY/compute_pe_tally.cpp @@ -38,7 +38,6 @@ ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, vector_flag = 0; peratom_flag = 1; timeflag = 1; - dynamic_group_allow = 0; comm_reverse = size_peratom_cols = 2; extscalar = 1; diff --git a/src/TALLY/compute_stress_tally.cpp b/src/TALLY/compute_stress_tally.cpp index 1f28231ef2..ea9a02b6ee 100644 --- a/src/TALLY/compute_stress_tally.cpp +++ b/src/TALLY/compute_stress_tally.cpp @@ -39,7 +39,6 @@ ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) : Comp vector_flag = 0; peratom_flag = 1; timeflag = 1; - dynamic_group_allow = 0; comm_reverse = size_peratom_cols = 6; extscalar = 0; From 0bedff1ce0e47d8c173701b0250d1126f0d87c59 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 3 May 2022 13:15:52 -0400 Subject: [PATCH 146/343] implement set_time command --- doc/src/Commands_all.rst | 1 + doc/src/commands_list.rst | 1 + doc/src/set_time.rst | 44 ++++++++++++++++++++++ src/input.cpp | 11 ++++++ src/input.h | 1 + src/lmprestart.h | 5 ++- src/read_restart.cpp | 29 +++++++------- src/update.h | 2 +- src/write_restart.cpp | 20 +++++----- unittest/commands/test_simple_commands.cpp | 34 +++++++++++++++++ 10 files changed, 121 insertions(+), 27 deletions(-) create mode 100644 doc/src/set_time.rst diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index bc25d0c0e0..7b972af8f0 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -105,6 +105,7 @@ An alphabetic list of all general LAMMPS commands. * :doc:`run ` * :doc:`run_style ` * :doc:`set ` + * :doc:`set_time ` * :doc:`shell ` * :doc:`special_bonds ` * :doc:`suffix ` diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index fdfb6d1d59..69ed07cb45 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -96,6 +96,7 @@ Commands run run_style set + set_time shell special_bonds suffix diff --git a/doc/src/set_time.rst b/doc/src/set_time.rst new file mode 100644 index 0000000000..0c0a113dbf --- /dev/null +++ b/doc/src/set_time.rst @@ -0,0 +1,44 @@ +.. index:: set_time + +set_time command +================ + +Syntax +"""""" + +.. parsed-literal:: + + set_time t + +* t = current simulation time (time units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + time 0.0 + time 10.5 + +Description +""""""""""" + +Set the current accumulated simulation time for subsequent molecular +dynamics simulations. See the :doc:`units ` command for the time +units associated with each choice of units that LAMMPS supports. + + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`reset_timestep `, :doc:`timestep `, +:doc:`fix dt/reset `, :doc:`units ` + +Default +""""""" + +0.0 at the beginning of the first run. diff --git a/src/input.cpp b/src/input.cpp index a28bd48296..c0ca056a7f 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -773,6 +773,7 @@ int Input::execute_command() else if (!strcmp(command,"reset_timestep")) reset_timestep(); else if (!strcmp(command,"restart")) restart(); else if (!strcmp(command,"run_style")) run_style(); + else if (!strcmp(command,"set_time")) set_time(); else if (!strcmp(command,"special_bonds")) special_bonds(); else if (!strcmp(command,"suffix")) suffix(); else if (!strcmp(command,"thermo")) thermo(); @@ -1772,6 +1773,16 @@ void Input::run_style() /* ---------------------------------------------------------------------- */ +void Input::set_time() +{ + if (narg != 1) error->all(FLERR,"Illegal set_time command"); + + update->atime = utils::numeric(FLERR,arg[0],false,lmp); + update->atimestep = update->ntimestep; +} + +/* ---------------------------------------------------------------------- */ + void Input::special_bonds() { // store 1-3,1-4 and dihedral/extra flag values before change diff --git a/src/input.h b/src/input.h index f54d2ea4e5..5fe8c64c49 100644 --- a/src/input.h +++ b/src/input.h @@ -131,6 +131,7 @@ class Input : protected Pointers { void reset_timestep(); void restart(); void run_style(); + void set_time(); void special_bonds(); void suffix(); void thermo(); diff --git a/src/lmprestart.h b/src/lmprestart.h index 526b9676bf..7dc9271755 100644 --- a/src/lmprestart.h +++ b/src/lmprestart.h @@ -17,7 +17,7 @@ #define MAGIC_STRING "LammpS RestartT" #define ENDIAN 0x0001 #define ENDIANSWAP 0x1000 -#define FORMAT_REVISION 2 +#define FORMAT_REVISION 3 enum{VERSION,SMALLINT,TAGINT,BIGINT, UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID, @@ -37,7 +37,8 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT, COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR, EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM, EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL, - NELLIPSOIDS,NLINES,NTRIS,NBODIES}; + NELLIPSOIDS,NLINES,NTRIS,NBODIES, + ATIME,ATIMESTEP}; #define LB_FACTOR 1.1 diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 645f0c1d6d..b42dcce1ca 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -594,21 +594,18 @@ void ReadRestart::header() if (flag == VERSION) { char *version = read_string(); if (me == 0) - utils::logmesg(lmp," restart file = {}, LAMMPS = {}\n", - version,lmp->version); + utils::logmesg(lmp," restart file = {}, LAMMPS = {}\n", version, lmp->version); delete[] version; // we have no forward compatibility, thus exit with error if (revision > FORMAT_REVISION) - error->all(FLERR,"Restart file format revision incompatible " - "with current LAMMPS version"); + error->all(FLERR,"Restart file format revision incompatible with current LAMMPS version"); // warn when attempting to read older format revision if ((me == 0) && (revision < FORMAT_REVISION)) - error->warning(FLERR,"Old restart file format revision. " - "Switching to compatibility mode."); + error->warning(FLERR,"Old restart file format revision. Switching to compatibility mode."); // check lmptype.h sizes, error if different @@ -654,8 +651,8 @@ void ReadRestart::header() } else if (flag == NPROCS) { nprocs_file = read_int(); if (nprocs_file != comm->nprocs && me == 0) - error->warning(FLERR,"Restart file used different # of processors: " - "{} vs. {}",nprocs_file,comm->nprocs); + error->warning(FLERR,"Restart file used different # of processors: {} vs. {}", + nprocs_file,comm->nprocs); // don't set procgrid, warn if different @@ -681,16 +678,14 @@ void ReadRestart::header() int newton_pair_file = read_int(); if (force->newton_pair != 1) { if (newton_pair_file != force->newton_pair && me == 0) - error->warning(FLERR, - "Restart file used different newton pair setting, " + error->warning(FLERR, "Restart file used different newton pair setting, " "using input script value"); } } else if (flag == NEWTON_BOND) { int newton_bond_file = read_int(); if (force->newton_bond != 1) { if (newton_bond_file != force->newton_bond && me == 0) - error->warning(FLERR, - "Restart file used different newton bond setting, " + error->warning(FLERR, "Restart file used different newton bond setting, " "using restart file value"); } force->newton_bond = newton_bond_file; @@ -721,8 +716,7 @@ void ReadRestart::header() boundary[2][0] != domain->boundary[2][0] || boundary[2][1] != domain->boundary[2][1]) { if (me == 0) - error->warning(FLERR, - "Restart file used different boundary settings, " + error->warning(FLERR, "Restart file used different boundary settings, " "using restart file values"); } } @@ -864,6 +858,13 @@ void ReadRestart::header() } else if (flag == NBODIES) { atom->nbodies = read_bigint(); + } else if (flag == ATIMESTEP) { + update->atimestep = read_bigint(); + } else if (flag == ATIME) { + update->atime = read_double(); + + // set dimension from restart file + // for backward compatibility } else if (flag == EXTRA_SPECIAL_PER_ATOM) { force->special_extra = read_int(); diff --git a/src/update.h b/src/update.h index 8df82eece3..b88e70134c 100644 --- a/src/update.h +++ b/src/update.h @@ -27,7 +27,7 @@ class Update : protected Pointers { bigint ntimestep; // current step (dynamics or min iterations) int nsteps; // # of steps to run (dynamics or min iter) int whichflag; // 0 for unset, 1 for dynamics, 2 for min - double atime; // simulation time at atime_step + double atime; // simulation time at atimestep bigint atimestep; // last timestep atime was updated bigint firststep, laststep; // 1st & last step of this run bigint beginstep, endstep; // 1st and last step of multiple runs diff --git a/src/write_restart.cpp b/src/write_restart.cpp index 41532feaf3..bd21f65a3f 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -118,8 +118,7 @@ void WriteRestart::command(int narg, char **arg) /* ---------------------------------------------------------------------- */ -void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller, - int narg, char **arg) +void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller, int narg, char **arg) { multiproc = multiproc_caller; mpiioflag = mpiioflag_caller; @@ -127,14 +126,12 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller, // error checks if (multiproc && mpiioflag) - error->all(FLERR, - "Restart file MPI-IO output not allowed with % in filename"); + error->all(FLERR,"Restart file MPI-IO output not allowed with % in filename"); if (mpiioflag) { mpiio = new RestartMPIIO(lmp); if (!mpiio->mpiio_exists) - error->all(FLERR,"Writing to MPI-IO filename when " - "MPIIO package is not installed"); + error->all(FLERR,"Writing to MPI-IO filename when MPIIO package is not installed"); } // defaults for multiproc file writing @@ -158,8 +155,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller, if (strcmp(arg[iarg],"fileper") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command"); if (!multiproc) - error->all(FLERR,"Cannot use write_restart fileper " - "without % in restart file name"); + error->all(FLERR,"Cannot use write_restart fileper without % in restart file name"); int nper = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (nper <= 0) error->all(FLERR,"Illegal write_restart command"); @@ -176,8 +172,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller, } else if (strcmp(arg[iarg],"nfile") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command"); if (!multiproc) - error->all(FLERR,"Cannot use write_restart nfile " - "without % in restart file name"); + error->all(FLERR,"Cannot use write_restart nfile without % in restart file name"); int nfile = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (nfile <= 0) error->all(FLERR,"Illegal write_restart command"); nfile = MIN(nfile,nprocs); @@ -510,6 +505,11 @@ void WriteRestart::header() write_bigint(NTRIS,atom->ntris); write_bigint(NBODIES,atom->nbodies); + // write out current simulation time. added 3 May 2022 + + write_bigint(ATIMESTEP,update->atimestep); + write_double(ATIME,update->atime); + // -1 flag signals end of header int flag = -1; diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index acbade5ad8..a407da32a2 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -241,6 +241,40 @@ TEST_F(SimpleCommandsTest, ResetTimestep) TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx");); } +TEST_F(SimpleCommandsTest, SetTime) +{ + ASSERT_EQ(lmp->update->ntimestep, 0); + ASSERT_EQ(lmp->update->atimestep, 0); + ASSERT_DOUBLE_EQ(lmp->update->atime, 0.0); + + BEGIN_HIDE_OUTPUT(); + command("set_time 10.0"); + END_HIDE_OUTPUT(); + ASSERT_EQ(lmp->update->atimestep, 0); + ASSERT_DOUBLE_EQ(lmp->update->atime, 10.0); + + BEGIN_HIDE_OUTPUT(); + command("reset_timestep 10"); + command("set_time 10.0"); + END_HIDE_OUTPUT(); + ASSERT_EQ(lmp->update->ntimestep, 10); + ASSERT_EQ(lmp->update->atimestep, 10); + ASSERT_DOUBLE_EQ(lmp->update->atime, 10.0); + + BEGIN_HIDE_OUTPUT(); + command("reset_timestep 0"); + command("set_time 10.0"); + command("reset_timestep 10"); + END_HIDE_OUTPUT(); + ASSERT_EQ(lmp->update->ntimestep, 10); + ASSERT_EQ(lmp->update->atimestep, 10); + ASSERT_DOUBLE_EQ(lmp->update->atime, 10.0 + lmp->update->dt * 10); + + TEST_FAILURE(".*ERROR: Illegal set_time .*", command("set_time");); + TEST_FAILURE(".*ERROR: Illegal set_time .*", command("set_time 10 10");); + TEST_FAILURE(".*ERROR: Expected floating .*", command("set_time xxx");); +} + TEST_F(SimpleCommandsTest, Suffix) { ASSERT_EQ(lmp->suffix_enable, 0); From ed0ee913e142c621ab043604f50514968ab7782e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 4 May 2022 11:18:10 -0400 Subject: [PATCH 147/343] Small tweaks --- src/KOKKOS/pair_adp_kokkos.cpp | 12 ++++++------ src/KOKKOS/pair_adp_kokkos.h | 2 +- src/MANYBODY/pair_adp.cpp | 3 ++- 3 files changed, 9 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp index 004501d7e4..77b4e9639a 100644 --- a/src/KOKKOS/pair_adp_kokkos.cpp +++ b/src/KOKKOS/pair_adp_kokkos.cpp @@ -55,10 +55,10 @@ PairADPKokkos::PairADPKokkos(LAMMPS *lmp) : PairADP(lmp) template PairADPKokkos::~PairADPKokkos() { - if (!copymode) { - memoryKK->destroy_kokkos(k_eatom,eatom); - memoryKK->destroy_kokkos(k_vatom,vatom); - } + if (copymode) return; + + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); } /* ---------------------------------------------------------------------- */ @@ -1057,7 +1057,7 @@ void PairADPKokkos::operator()(TagPairADPKernelCtemplate ev_tally(ev,i,j,phi,fx,fy,fz,delx,dely,delz); + if (vflag_either || eflag_atom) this->template ev_tally_xyz(ev,i,j,phi,fx,fy,fz,delx,dely,delz); } } @@ -1081,7 +1081,7 @@ void PairADPKokkos::operator()(TagPairADPKernelC template KOKKOS_INLINE_FUNCTION -void PairADPKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, +void PairADPKokkos::ev_tally_xyz(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const { diff --git a/src/KOKKOS/pair_adp_kokkos.h b/src/KOKKOS/pair_adp_kokkos.h index d600d754ba..8148d026fb 100644 --- a/src/KOKKOS/pair_adp_kokkos.h +++ b/src/KOKKOS/pair_adp_kokkos.h @@ -105,7 +105,7 @@ class PairADPKokkos : public PairADP, public KokkosBase template KOKKOS_INLINE_FUNCTION - void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + void ev_tally_xyz(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 86dd2670e8..b07f3e602d 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -76,7 +76,8 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp) PairADP::~PairADP() { - if(copymode) return; + if (copymode) return; + memory->destroy(rho); memory->destroy(fp); memory->destroy(mu); From 8a5e7fa609616fb620f3264dbeede089d0a444c1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 May 2022 12:07:59 -0400 Subject: [PATCH 148/343] update docs --- doc/src/delete_atoms.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index ee1273239d..325460c8d3 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -97,8 +97,8 @@ For style *variable*, all atoms for which the atom-style variable with the given name evaluates to non-zero will be deleted. Additional atoms can be deleted if they are in a molecule for which one or more atoms were deleted within the region; see the *mol* keyword discussion below. -This options allows to apply complex selections of atoms not covered -by the options listed above. +This option allows complex selections of atoms not covered by the +other options listed above. 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 From 515e2928a913be195edc8494d60226b4fd87a9b8 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 4 May 2022 10:15:36 -0600 Subject: [PATCH 149/343] Sync with pair eam --- src/KOKKOS/pair_adp_kokkos.cpp | 12 +++---- src/KOKKOS/pair_adp_kokkos.h | 61 ++++++++++++++++++---------------- src/KOKKOS/pair_eam_kokkos.cpp | 11 +++--- src/KOKKOS/pair_eam_kokkos.h | 5 --- 4 files changed, 45 insertions(+), 44 deletions(-) diff --git a/src/KOKKOS/pair_adp_kokkos.cpp b/src/KOKKOS/pair_adp_kokkos.cpp index 77b4e9639a..93806a8dc5 100644 --- a/src/KOKKOS/pair_adp_kokkos.cpp +++ b/src/KOKKOS/pair_adp_kokkos.cpp @@ -34,7 +34,6 @@ using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ template @@ -179,6 +178,7 @@ void PairADPKokkos::compute(int eflag_in, int vflag_in) } // communicate and sum densities (on the host) + if (newton_pair) { k_rho.template modify(); k_mu.template modify(); @@ -325,7 +325,7 @@ void PairADPKokkos::init_style() request->set_kokkos_host(std::is_same::value && !std::is_same::value); request->set_kokkos_device(std::is_same::value); - if(neighflag == FULL) request->enable_full(); + if (neighflag == FULL) request->enable_full(); } /* ---------------------------------------------------------------------- @@ -1090,11 +1090,11 @@ void PairADPKokkos::ev_tally_xyz(EV_FLOAT &ev, const int &i, const i // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial - auto v_eatom = ScatterViewHelper::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); - auto a_eatom = v_eatom.template access::value>(); + auto v_eatom = ScatterViewHelper,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom); + auto a_eatom = v_eatom.template access>(); - auto v_vatom = ScatterViewHelper::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); - auto a_vatom = v_vatom.template access::value>(); + auto v_vatom = ScatterViewHelper,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); + auto a_vatom = v_vatom.template access>(); if (EFLAG) { if (eflag_atom) { diff --git a/src/KOKKOS/pair_adp_kokkos.h b/src/KOKKOS/pair_adp_kokkos.h index 8148d026fb..ce163f6120 100644 --- a/src/KOKKOS/pair_adp_kokkos.h +++ b/src/KOKKOS/pair_adp_kokkos.h @@ -1,4 +1,4 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov @@ -61,10 +61,9 @@ class PairADPKokkos : public PairADP, public KokkosBase typedef EV_FLOAT value_type; PairADPKokkos(class LAMMPS *); - ~PairADPKokkos(); - void compute(int, int); - void init_style(); - void *extract(const char *, int &) { return nullptr; } + ~PairADPKokkos() override; + void compute(int, int) override; + void init_style() override; KOKKOS_INLINE_FUNCTION void operator()(TagPairADPPackForwardComm, const int&) const; @@ -110,12 +109,12 @@ class PairADPKokkos : public PairADP, public KokkosBase const F_FLOAT &dely, const F_FLOAT &delz) const; int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, - int, int *); - void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); + int, int *) override; + void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; protected: typename AT::t_x_array x; @@ -125,24 +124,31 @@ class PairADPKokkos : public PairADP, public KokkosBase DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; int need_dup; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_mu; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_lambda; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; + using KKDeviceType = typename KKDevice::value; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_mu; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_lambda; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; - Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; + template + using DupScatterView = KKScatterView; + + template + using NonDupScatterView = KKScatterView; + + DupScatterView dup_rho; + DupScatterView dup_mu; + DupScatterView dup_lambda; + DupScatterView dup_f; + DupScatterView dup_eatom; + DupScatterView dup_vatom; + NonDupScatterView ndup_rho; + NonDupScatterView ndup_mu; + NonDupScatterView ndup_lambda; + NonDupScatterView ndup_f; + NonDupScatterView ndup_eatom; + NonDupScatterView ndup_vatom; DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; @@ -173,8 +179,8 @@ class PairADPKokkos : public PairADP, public KokkosBase t_ffloat_2d_n7 d_u2r_spline, d_w2r_spline; void interpolate(int, double, double *, t_host_ffloat_2d_n7, int); - void file2array(); - void array2spline(); + void file2array() override; + void array2spline() override; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d d_ilist; @@ -191,7 +197,6 @@ class PairADPKokkos : public PairADP, public KokkosBase friend void pair_virial_fdotr_compute(PairADPKokkos*); }; - } #endif #endif diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index ac3b0d3f07..627c1aa6c0 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -54,10 +54,10 @@ PairEAMKokkos::PairEAMKokkos(LAMMPS *lmp) : PairEAM(lmp) template PairEAMKokkos::~PairEAMKokkos() { - if (!copymode) { - memoryKK->destroy_kokkos(k_eatom,eatom); - memoryKK->destroy_kokkos(k_vatom,vatom); - } + if (copymode) return; + + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); } /* ---------------------------------------------------------------------- */ @@ -160,7 +160,7 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) } } - if (need_dup) + if (need_dup) Kokkos::Experimental::contribute(d_rho, dup_rho); Kokkos::Experimental::contribute(d_rho, dup_rho); // communicate and sum densities (on the host) @@ -640,6 +640,7 @@ void PairEAMKokkos::operator()(TagPairEAMKernelAB, const int for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors(i,jj); j &= NEIGHMASK; + const X_FLOAT delx = xtmp - x(j,0); const X_FLOAT dely = ytmp - x(j,1); const X_FLOAT delz = ztmp - x(j,2); diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index b2ab3a6ac2..4bc7a55196 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -59,7 +59,6 @@ class PairEAMKokkos : public PairEAM, public KokkosBase { ~PairEAMKokkos() override; void compute(int, int) override; void init_style() override; - void *extract(const char *, int &) override { return nullptr; } KOKKOS_INLINE_FUNCTION void operator()(TagPairEAMPackForwardComm, const int&) const; @@ -161,21 +160,18 @@ class PairEAMKokkos : public PairEAM, public KokkosBase { t_ffloat_2d_n7 d_rhor_spline; t_ffloat_2d_n7 d_z2r_spline; void interpolate(int, double, double *, t_host_ffloat_2d_n7, int); - void file2array() override; void array2spline() override; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d d_ilist; typename AT::t_int_1d d_numneigh; - //NeighListKokkos k_list; int iswap; int first; typename AT::t_int_2d d_sendlist; typename AT::t_xfloat_1d_um v_buf; - int neighflag,newton_pair; int nlocal,nall,eflag,vflag; @@ -183,7 +179,6 @@ class PairEAMKokkos : public PairEAM, public KokkosBase { }; } - #endif #endif From 7fa2fe134c6fc9d3ff2f6cfb82ac98461acbb71e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 4 May 2022 10:18:11 -0600 Subject: [PATCH 150/343] Fix typo --- src/KOKKOS/pair_eam_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 627c1aa6c0..26b3ec6880 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -160,7 +160,7 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) } } - if (need_dup) Kokkos::Experimental::contribute(d_rho, dup_rho); + if (need_dup) Kokkos::Experimental::contribute(d_rho, dup_rho); // communicate and sum densities (on the host) From 87b99306ba9a0616a72c40d9d9fcaaf0b5eac89e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 May 2022 12:30:17 -0400 Subject: [PATCH 151/343] make force_clear() a public pure function in min.h and integrate.h these are required changes for adding NWChem couping support as a fix --- src/KOKKOS/verlet_kokkos.h | 5 +---- src/OPENMP/respa_omp.cpp | 6 +++--- src/integrate.h | 1 + src/min.h | 2 +- src/respa.cpp | 8 ++++---- src/respa.h | 2 +- src/verlet.h | 4 +--- 7 files changed, 12 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 0581068598..a45de20f7f 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -35,6 +35,7 @@ class VerletKokkos : public Verlet { void setup(int) override; void setup_minimal(int) override; void run(int) override; + void force_clear() override; KOKKOS_INLINE_FUNCTION void operator() (const int& i) const { @@ -43,13 +44,9 @@ class VerletKokkos : public Verlet { f(i,2) += f_merge_copy(i,2); } - protected: DAT::t_f_array f_merge_copy,f; - - void force_clear() override; }; - } #endif diff --git a/src/OPENMP/respa_omp.cpp b/src/OPENMP/respa_omp.cpp index 93eb3c41ef..cecde2ff02 100644 --- a/src/OPENMP/respa_omp.cpp +++ b/src/OPENMP/respa_omp.cpp @@ -117,7 +117,7 @@ void RespaOMP::setup(int flag) ev_set(update->ntimestep); for (int ilevel = 0; ilevel < nlevels; ilevel++) { - force_clear(newton[ilevel]); + force_clear(); modify->setup_pre_force_respa(vflag,ilevel); if (nhybrid_styles > 0) { @@ -211,7 +211,7 @@ void RespaOMP::setup_minimal(int flag) ev_set(update->ntimestep); for (int ilevel = 0; ilevel < nlevels; ilevel++) { - force_clear(newton[ilevel]); + force_clear(); modify->setup_pre_force_respa(vflag,ilevel); if (nhybrid_styles > 0) { @@ -343,7 +343,7 @@ void RespaOMP::recurse(int ilevel) // so that any order dependencies are the same // when potentials are invoked at same level - force_clear(newton[ilevel]); + force_clear(); if (modify->n_pre_force_respa) { timer->stamp(); modify->pre_force_respa(vflag,ilevel,iloop); diff --git a/src/integrate.h b/src/integrate.h index e7e1fef837..6905b6ddcc 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -26,6 +26,7 @@ class Integrate : protected Pointers { virtual void setup(int flag) = 0; virtual void setup_minimal(int) = 0; virtual void run(int) = 0; + virtual void force_clear() = 0; virtual void cleanup() {} virtual void reset_dt() {} virtual double memory_usage() { return 0; } diff --git a/src/min.h b/src/min.h index 269726e7aa..169e7fb7e8 100644 --- a/src/min.h +++ b/src/min.h @@ -34,6 +34,7 @@ class Min : protected Pointers { virtual void setup(int flag = 1); virtual void setup_minimal(int); virtual void run(int); + virtual void force_clear(); void cleanup(); int request(class Pair *, int, double); virtual double memory_usage() { return 0; } @@ -138,7 +139,6 @@ class Min : protected Pointers { int neigh_every, neigh_delay, neigh_dist_check; // neighboring params virtual double energy_force(int); - virtual void force_clear(); void ev_setup(); void ev_set(bigint); diff --git a/src/respa.cpp b/src/respa.cpp index 5a715d737f..650b04e6d6 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -413,7 +413,7 @@ void Respa::setup(int flag) ev_set(update->ntimestep); for (int ilevel = 0; ilevel < nlevels; ilevel++) { - force_clear(newton[ilevel]); + force_clear(); modify->setup_pre_force_respa(vflag, ilevel); if (nhybrid_styles > 0) { @@ -481,7 +481,7 @@ void Respa::setup_minimal(int flag) ev_set(update->ntimestep); for (int ilevel = 0; ilevel < nlevels; ilevel++) { - force_clear(newton[ilevel]); + force_clear(); modify->setup_pre_force_respa(vflag, ilevel); if (nhybrid_styles > 0) { @@ -644,7 +644,7 @@ void Respa::recurse(int ilevel) // so that any order dependencies are the same // when potentials are invoked at same level - force_clear(newton[ilevel]); + force_clear(); if (modify->n_pre_force_respa) { timer->stamp(); modify->pre_force_respa(vflag, ilevel, iloop); @@ -717,7 +717,7 @@ void Respa::recurse(int ilevel) clear other arrays as needed ------------------------------------------------------------------------- */ -void Respa::force_clear(int /*newtonflag*/) +void Respa::force_clear() { if (external_force_clear) return; diff --git a/src/respa.h b/src/respa.h index 5ea2015bc3..68df9c179b 100644 --- a/src/respa.h +++ b/src/respa.h @@ -51,6 +51,7 @@ class Respa : public Integrate { void setup(int) override; void setup_minimal(int) override; void run(int) override; + void force_clear() override; void cleanup() override; void reset_dt() override; @@ -65,7 +66,6 @@ class Respa : public Integrate { class FixRespa *fix_respa; // Fix to store the force level array virtual void recurse(int); - void force_clear(int); void sum_flevel_f(); void set_compute_flags(int ilevel); }; diff --git a/src/verlet.h b/src/verlet.h index f02e5859f6..98770f33f1 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -27,18 +27,16 @@ namespace LAMMPS_NS { class Verlet : public Integrate { public: Verlet(class LAMMPS *, int, char **); - void init() override; void setup(int flag) override; void setup_minimal(int) override; void run(int) override; + void force_clear() override; void cleanup() override; protected: int triclinic; // 0 if domain is orthog, 1 if triclinic int torqueflag, extraflag; - - virtual void force_clear(); }; } // namespace LAMMPS_NS From 517d934f7c23dc4c310e24b821fe8dca056d04ac Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 4 May 2022 10:51:00 -0600 Subject: [PATCH 152/343] more edits --- doc/src/create_atoms.rst | 78 +++++++++++++++++++++------------------- src/create_atoms.cpp | 30 +++++++++------- src/create_atoms.h | 3 +- 3 files changed, 61 insertions(+), 50 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 4ab538475e..8b67aa4a82 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -73,16 +73,17 @@ Examples Description """"""""""" -This command creates atoms (or molecules) on a lattice, or a single -atom (or molecule), or a random collection of atoms (or molecules), as -an alternative to reading in their 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". +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". If created particles are individual atoms, they are assigned the specified atom *type*, though this can be altered via the *basis* @@ -107,7 +108,7 @@ and also consistent with the region volume. See the :doc:`region ` command for details. Note that a region can be specified so that its "volume" is either inside or outside its geometric boundary. Also note that if a region is the same size as a periodic simulation -box (in some dimension), LAMMPS does not implement the same logic +box (in some dimension), LAMMPS does NOT implement the same logic described above for the *box* style, to insure exactly one particle at periodic boundaries. If this is desired, you should either use the *box* style, or tweak the region size to get precisely the particles @@ -121,18 +122,18 @@ positions. 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 -specified random number *seed*, resulting in the same set of particles +specified random number *seed*, resulting in the same set of particle coordinates, independent of how many processors are being used in the simulation. Unless the *overlap* keyword is specified, particles created by the *random* style will typically be highly overlapped. -If the *region-ID* argument is specified as NULL, then -the created particles will be anywhere in the simulation box. If a +If the *region-ID* argument is specified as NULL, then the randomly +created particles will be anywhere in the simulation box. If a *region-ID* is specified, a geometric volume is filled which is both inside the simulation box and is also consistent with the region volume. See the :doc:`region ` command for details. Note that a region can be specified so that its "volume" is either inside -or outside its geometric boundary. +or outside its geometric boundary. Note that the create_atoms command adds particles to those that already exist. This means it can be used to add particles to a system @@ -142,16 +143,16 @@ to the simulation. For example, grain boundaries can be created, by interleaving the create_atoms command with :doc:`lattice ` commands specifying different orientations. -Whenever this command is used, care care should be taken to insure -that the resulting system does not contain particles which are highly +When this command is used, care should be taken to insure the +resulting system does not contain particles which are highly overlapped. Such overlaps will cause many interatomic potentials to compute huge energies and forces, leading to bad dynamics. There are several strategies to avoid this problem: * Use the :doc:`delete_atoms overlap ` command after -create_atoms. For example, this could be used to overlay and surround -a large protein molecule with a volume of water molecules, then delete -water molecules that overlap with the protein atoms. +create_atoms. For example, this strategy can be used to overlay and +surround a large protein molecule with a volume of water molecules, +then delete water molecules that overlap with the protein atoms. * For the *random* style, use the optional *overlap* keyword to avoid overlaps when each new particle is created. @@ -159,7 +160,7 @@ overlaps when each new particle is created. * Before running dynamics on an overlapped system, perform an :doc:`energy minimization `. Or run initial dynamics with :doc:`pair_style soft ` or with :doc:`fix nve/limit -` to un-overlap the system, before running normal +` to un-overlap the particles, before running normal dynamics. .. note:: @@ -168,12 +169,13 @@ dynamics. that are outside the simulation box; they will just be ignored by LAMMPS. This is true even if you are using shrink-wrapped box boundaries, as specified by the :doc:`boundary ` command. - However, you can first use the :doc:`change_box ` command to - temporarily expand the box, then add atoms via create_atoms, then - finally use change_box command again if needed to re-shrink-wrap the - new atoms. See the :doc:`change_box ` page for an - example of how to do this, using the create_atoms *single* style to - insert a new atom outside the current simulation box. + However, you can first use the :doc:`change_box ` + command to temporarily expand the box, then add atoms via + create_atoms, then finally use change_box command again if needed + to re-shrink-wrap the new atoms. See the :doc:`change_box + ` doc page for an example of how to do this, using the + create_atoms *single* style to insert a new atom outside the + current simulation box. ---------- @@ -192,17 +194,19 @@ Using a lattice to add molecules, e.g. via the *box* or *region* or points, except that entire molecules are added at each point, i.e. on the point defined by each basis atom in the unit cell as it tiles the simulation box or region. This is done by placing the geometric -center of the molecule at the lattice point, and giving the molecule a -random orientation about the point. The random *seed* specified with -the *mol* keyword is used for this operation, and the random numbers -generated by each processor are different. This means the coordinates -of individual atoms (in the molecules) will be different when running -on different numbers of processors, unlike when atoms are being -created in parallel. +center of the molecule at the lattice point, and (by default) giving +the molecule a random orientation about the point. The random *seed* +specified with the *mol* keyword is used for this operation, and the +random numbers generated by each processor are different. This means +the coordinates of individual atoms (in the molecules) will be +different when running on different numbers of processors, unlike when +atoms are being created in parallel. -Also note that because of the random rotations, it may be important to -use a lattice with a large enough spacing that adjacent molecules will -not overlap, regardless of their relative orientations. +Note that with random rotations, it may be important to use a lattice +with a large enough spacing that adjacent molecules will not overlap, +regardless of their relative orientations. See the description of the +*rotate* keyword below, which overrides the default random orientation +and inserts all molecules at a specified orientation. .. note:: diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index c969273c63..7736294892 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -202,10 +202,10 @@ void CreateAtoms::command(int narg, char **arg) iarg += 3; } else if (strcmp(arg[iarg], "rotate") == 0) { if (iarg + 5 > narg) error->all(FLERR, "Illegal create_atoms command"); + quat_user = 1; double thetaone; double axisone[3]; thetaone = utils::numeric(FLERR, arg[iarg + 1], false, lmp) / 180.0 * MY_PI; - ; axisone[0] = utils::numeric(FLERR, arg[iarg + 2], false, lmp); axisone[1] = utils::numeric(FLERR, arg[iarg + 3], false, lmp); axisone[2] = utils::numeric(FLERR, arg[iarg + 4], false, lmp); @@ -397,7 +397,7 @@ void CreateAtoms::command(int narg, char **arg) } } - // Record wall time for atom creation + // record wall time for atom creation MPI_Barrier(world); double time1 = platform::walltime(); @@ -657,7 +657,7 @@ void CreateAtoms::add_single() if (mode == ATOM) { atom->avec->create_atom(ntype, xone); } else { - gen_mol_coords(xone, quatone); + gen_mol_coords(xone); create_mol(); } } @@ -755,7 +755,7 @@ void CreateAtoms::add_random() continue; if (mode == MOLECULE) - gen_mol_coords(xone, quatone); + gen_mol_coords(xone); if (triclinic) { domain->x2lamda(xone, lamda); @@ -996,7 +996,7 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m], x); } else { - gen_mol_coords(x, quatone); + gen_mol_coords(x); create_mol(); } } else if (action == COUNT) { @@ -1005,7 +1005,7 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m], x); } else { - gen_mol_coords(x, quatone); + gen_mol_coords(x); create_mol(); } } @@ -1018,22 +1018,25 @@ void CreateAtoms::loop_lattice(int action) } /* ---------------------------------------------------------------------- - Generate molecule atom coordinates for a given center and rotation. - If quat_user set use it, else generate a random quaternion. - The result is stored in temp_mol_coords and onemol->quat_external. + generate molecule atom coordinates for a given center and rotation + if quat_user set use it, else generate a random quaternion + result is stored in temp_mol_coords and onemol->quat_external ------------------------------------------------------------------------- */ -void CreateAtoms::gen_mol_coords(double *center, double *quat_user) + +void CreateAtoms::gen_mol_coords(double *center) { double r[3], quat[4], rotmat[3][3]; int randrot = 1; + if (quat_user) { - for (int i=0; i<4; i++) { + for (int i = 0; i < 4; i++) { if (quat_user[i] != 0) { randrot = 0; break; } } } + if (randrot) { if (domain->dimension == 3) { r[0] = ranmol->uniform() - 0.5; @@ -1046,12 +1049,14 @@ void CreateAtoms::gen_mol_coords(double *center, double *quat_user) } double theta = ranmol->uniform() * MY_2PI; MathExtra::axisangle_to_quat(r, theta, quat); + } else { quat[0] = quat_user[0]; quat[1] = quat_user[1]; quat[2] = quat_user[2]; quat[3] = quat_user[3]; } + onemol->quat_external = quat; MathExtra::quat_to_mat(quat, rotmat); @@ -1063,7 +1068,7 @@ void CreateAtoms::gen_mol_coords(double *center, double *quat_user) } /* ---------------------------------------------------------------------- - Create a molecule from temp_mol_coords. + create a molecule from temp_mol_coords ------------------------------------------------------------------------- */ void CreateAtoms::create_mol() @@ -1072,6 +1077,7 @@ void CreateAtoms::create_mol() // reset in caller after all molecules created by all procs // pass add_molecule_atom an offset of 0 since don't know // max tag of atoms in previous molecules at this point + int n, natoms = onemol->natoms; for (int m = 0; m < natoms; m++) { atom->avec->create_atom(ntype+onemol->type[m], temp_mol_coords[m]); diff --git a/src/create_atoms.h b/src/create_atoms.h index 059b926615..8db1169b31 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -32,7 +32,8 @@ class CreateAtoms : public Command { private: int ntype, style, mode, nbasis, nrandom, seed; int remapflag; - int maxtries; + int maxtry; + int quat_user; int overlapflag; double overlap_radius; int subsetflag; From f8742d599b468a59ab85fd8ca967abee7ee7800e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 May 2022 13:24:23 -0400 Subject: [PATCH 153/343] merge set_time command into reset_timestep --- doc/src/Commands_all.rst | 1 - doc/src/commands_list.rst | 1 - doc/src/reset_timestep.rst | 59 ++++++++++++++-------- doc/src/set_time.rst | 44 ---------------- src/input.cpp | 11 ---- src/input.h | 1 - src/update.cpp | 16 ++++-- unittest/commands/test_simple_commands.cpp | 40 +++++---------- 8 files changed, 65 insertions(+), 108 deletions(-) delete mode 100644 doc/src/set_time.rst diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 7b972af8f0..bc25d0c0e0 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -105,7 +105,6 @@ An alphabetic list of all general LAMMPS commands. * :doc:`run ` * :doc:`run_style ` * :doc:`set ` - * :doc:`set_time ` * :doc:`shell ` * :doc:`special_bonds ` * :doc:`suffix ` diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index 69ed07cb45..fdfb6d1d59 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -96,7 +96,6 @@ Commands run run_style set - set_time shell special_bonds suffix diff --git a/doc/src/reset_timestep.rst b/doc/src/reset_timestep.rst index 3f50d2572c..e6255e2167 100644 --- a/doc/src/reset_timestep.rst +++ b/doc/src/reset_timestep.rst @@ -8,9 +8,16 @@ Syntax .. code-block:: LAMMPS - reset_timestep N + reset_timestep N keyword values ... -* N = timestep number +* N = timestep number (may be NULL) +* zero or more keyword/value pairs may be appended +* keyword = *time* + + .. parsed-literal:: + + *time* value = atime + atime = accumulated simulation time Examples """""""" @@ -19,48 +26,58 @@ Examples reset_timestep 0 reset_timestep 4000000 + reset_timestep 1000 time 100.0 + reset_timestep NULL time 200.0 Description """"""""""" Set the timestep counter to the specified value. This command -normally comes after the timestep has been set by reading a restart +usually comes after the timestep has been set by reading a restart file via the :doc:`read_restart ` command, or a previous -simulation advanced the timestep. +simulation run or minimization advanced the timestep. + +The optional *time* keyword allows to also set the accumulated +simulation time. This is usually the number of timesteps times +the size of the timestep, but when using variable size timesteps +with :doc:`fix dt/reset ` it can differ. With +NULL as the timestep number, only the accumulated time is reset. The :doc:`read_data ` and :doc:`create_box ` commands set the timestep to 0; the :doc:`read_restart ` command sets the timestep to the value it had when the restart file -was written. +was written. The same applies to the accumulated simulation time. + Restrictions """""""""""" -none This command cannot be used when any fixes are defined that keep track of elapsed time to perform certain kinds of time-dependent operations. -Examples are the :doc:`fix deposit ` and :doc:`fix dt/reset ` commands. The former adds atoms on -specific timesteps. The latter keeps track of accumulated time. +Examples are the :doc:`fix deposit ` and :doc:`fix dt/reset +` commands. The former adds atoms on specific timesteps. +The latter keeps track of accumulated time. -Various fixes use the current timestep to calculate related -quantities. If the timestep is reset, this may produce unexpected -behavior, but LAMMPS allows the fixes to be defined even if the -timestep is reset. For example, commands which thermostat the system, -e.g. :doc:`fix nvt `, allow you to specify a target temperature -which ramps from Tstart to Tstop which may persist over several runs. -If you change the timestep, you may induce an instantaneous change in -the target temperature. +Various fixes use the current timestep to calculate related quantities. +If the timestep is reset, this may produce unexpected behavior, but +LAMMPS allows the fixes to be defined even if the timestep is reset. +For example, commands which thermostat the system, e.g. :doc:`fix nvt +`, allow you to specify a target temperature which ramps from +Tstart to Tstop which may persist over several runs. If you change the +timestep, you may induce an instantaneous change in the target +temperature. Resetting the timestep clears flags for :doc:`computes ` that -may have calculated some quantity from a previous run. This means -these quantity cannot be accessed by a variable in between runs until -a new run is performed. See the :doc:`variable ` command for -more details. +may have calculated some quantity from a previous run. This means these +quantity cannot be accessed by a variable in between runs until a new +run is performed. See the :doc:`variable ` command for more +details. Related commands """""""""""""""" -:doc:`rerun ` +:doc:`rerun `, :doc:`timestep `, +:doc:`fix dt/reset ` Default """"""" diff --git a/doc/src/set_time.rst b/doc/src/set_time.rst deleted file mode 100644 index 0c0a113dbf..0000000000 --- a/doc/src/set_time.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: set_time - -set_time command -================ - -Syntax -"""""" - -.. parsed-literal:: - - set_time t - -* t = current simulation time (time units) - -Examples -"""""""" - -.. code-block:: LAMMPS - - time 0.0 - time 10.5 - -Description -""""""""""" - -Set the current accumulated simulation time for subsequent molecular -dynamics simulations. See the :doc:`units ` command for the time -units associated with each choice of units that LAMMPS supports. - - -Restrictions -"""""""""""" - none - -Related commands -"""""""""""""""" - -:doc:`reset_timestep `, :doc:`timestep `, -:doc:`fix dt/reset `, :doc:`units ` - -Default -""""""" - -0.0 at the beginning of the first run. diff --git a/src/input.cpp b/src/input.cpp index c0ca056a7f..a28bd48296 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -773,7 +773,6 @@ int Input::execute_command() else if (!strcmp(command,"reset_timestep")) reset_timestep(); else if (!strcmp(command,"restart")) restart(); else if (!strcmp(command,"run_style")) run_style(); - else if (!strcmp(command,"set_time")) set_time(); else if (!strcmp(command,"special_bonds")) special_bonds(); else if (!strcmp(command,"suffix")) suffix(); else if (!strcmp(command,"thermo")) thermo(); @@ -1773,16 +1772,6 @@ void Input::run_style() /* ---------------------------------------------------------------------- */ -void Input::set_time() -{ - if (narg != 1) error->all(FLERR,"Illegal set_time command"); - - update->atime = utils::numeric(FLERR,arg[0],false,lmp); - update->atimestep = update->ntimestep; -} - -/* ---------------------------------------------------------------------- */ - void Input::special_bonds() { // store 1-3,1-4 and dihedral/extra flag values before change diff --git a/src/input.h b/src/input.h index 5fe8c64c49..f54d2ea4e5 100644 --- a/src/input.h +++ b/src/input.h @@ -131,7 +131,6 @@ class Input : protected Pointers { void reset_timestep(); void restart(); void run_style(); - void set_time(); void special_bonds(); void suffix(); void thermo(); diff --git a/src/update.cpp b/src/update.cpp index 297053e39d..e9a533df58 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -457,9 +457,19 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, int tr void Update::reset_timestep(int narg, char **arg) { - if (narg != 1) error->all(FLERR, "Illegal reset_timestep command"); - bigint newstep = utils::bnumeric(FLERR, arg[0], false, lmp); - reset_timestep(newstep, true); + if (narg < 1) utils::missing_cmd_args(FLERR, "reset_timestep", error); + + if (!utils::strmatch(arg[0], "^NULL$")) + reset_timestep(utils::bnumeric(FLERR, arg[0], false, lmp), true); + + if (narg > 1) { + if (utils::strmatch(arg[1], "^time$")) { + if (narg < 3) utils::missing_cmd_args(FLERR, "reset_timestep time", error); + atimestep = ntimestep; + atime = utils::numeric(FLERR, arg[2], false, lmp); + } else + error->all(FLERR, "Unknown reset_timestep option {}", arg[1]); + } } /* ---------------------------------------------------------------------- diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index a407da32a2..1d8d38fb27 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -224,55 +224,43 @@ TEST_F(SimpleCommandsTest, Quit) TEST_F(SimpleCommandsTest, ResetTimestep) { ASSERT_EQ(lmp->update->ntimestep, 0); + ASSERT_EQ(lmp->update->atimestep, 0); + ASSERT_DOUBLE_EQ(lmp->update->atime, 0.0); BEGIN_HIDE_OUTPUT(); command("reset_timestep 10"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->update->ntimestep, 10); + ASSERT_EQ(lmp->update->atimestep, 10); + ASSERT_DOUBLE_EQ(lmp->update->atime, lmp->update->dt * 10); BEGIN_HIDE_OUTPUT(); command("reset_timestep 0"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->update->ntimestep, 0); - - TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", command("reset_timestep -10");); - TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep");); - TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep 10 10");); - TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx");); -} - -TEST_F(SimpleCommandsTest, SetTime) -{ - ASSERT_EQ(lmp->update->ntimestep, 0); ASSERT_EQ(lmp->update->atimestep, 0); ASSERT_DOUBLE_EQ(lmp->update->atime, 0.0); BEGIN_HIDE_OUTPUT(); - command("set_time 10.0"); + command("reset_timestep NULL time 10.0"); END_HIDE_OUTPUT(); + ASSERT_EQ(lmp->update->ntimestep, 0); ASSERT_EQ(lmp->update->atimestep, 0); ASSERT_DOUBLE_EQ(lmp->update->atime, 10.0); BEGIN_HIDE_OUTPUT(); - command("reset_timestep 10"); - command("set_time 10.0"); + command("reset_timestep 10 time 100.0"); END_HIDE_OUTPUT(); ASSERT_EQ(lmp->update->ntimestep, 10); ASSERT_EQ(lmp->update->atimestep, 10); - ASSERT_DOUBLE_EQ(lmp->update->atime, 10.0); + ASSERT_DOUBLE_EQ(lmp->update->atime, 100.0); - BEGIN_HIDE_OUTPUT(); - command("reset_timestep 0"); - command("set_time 10.0"); - command("reset_timestep 10"); - END_HIDE_OUTPUT(); - ASSERT_EQ(lmp->update->ntimestep, 10); - ASSERT_EQ(lmp->update->atimestep, 10); - ASSERT_DOUBLE_EQ(lmp->update->atime, 10.0 + lmp->update->dt * 10); - - TEST_FAILURE(".*ERROR: Illegal set_time .*", command("set_time");); - TEST_FAILURE(".*ERROR: Illegal set_time .*", command("set_time 10 10");); - TEST_FAILURE(".*ERROR: Expected floating .*", command("set_time xxx");); + TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", command("reset_timestep -10");); + TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep");); + TEST_FAILURE(".*ERROR: Unknown reset_timestep option 10.*", command("reset_timestep 10 10");); + TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep 10 time");); + TEST_FAILURE(".*ERROR: Expected floating .**", command("reset_timestep 10 time xxx");); + TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx");); } TEST_F(SimpleCommandsTest, Suffix) From ba3aa8fab590ba22c163ffe18c8dcb8787959043 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 May 2022 16:21:06 -0400 Subject: [PATCH 154/343] remove NULL option for reset_timestep --- doc/src/reset_timestep.rst | 6 ++---- src/update.cpp | 5 ++--- unittest/commands/test_simple_commands.cpp | 7 ------- 3 files changed, 4 insertions(+), 14 deletions(-) diff --git a/doc/src/reset_timestep.rst b/doc/src/reset_timestep.rst index e6255e2167..fdaec81fa9 100644 --- a/doc/src/reset_timestep.rst +++ b/doc/src/reset_timestep.rst @@ -10,7 +10,7 @@ Syntax reset_timestep N keyword values ... -* N = timestep number (may be NULL) +* N = timestep number * zero or more keyword/value pairs may be appended * keyword = *time* @@ -27,7 +27,6 @@ Examples reset_timestep 0 reset_timestep 4000000 reset_timestep 1000 time 100.0 - reset_timestep NULL time 200.0 Description """"""""""" @@ -40,8 +39,7 @@ simulation run or minimization advanced the timestep. The optional *time* keyword allows to also set the accumulated simulation time. This is usually the number of timesteps times the size of the timestep, but when using variable size timesteps -with :doc:`fix dt/reset ` it can differ. With -NULL as the timestep number, only the accumulated time is reset. +with :doc:`fix dt/reset ` it can differ. The :doc:`read_data ` and :doc:`create_box ` commands set the timestep to 0; the :doc:`read_restart ` diff --git a/src/update.cpp b/src/update.cpp index e9a533df58..8b8dd3d49b 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -459,11 +459,10 @@ void Update::reset_timestep(int narg, char **arg) { if (narg < 1) utils::missing_cmd_args(FLERR, "reset_timestep", error); - if (!utils::strmatch(arg[0], "^NULL$")) - reset_timestep(utils::bnumeric(FLERR, arg[0], false, lmp), true); + reset_timestep(utils::bnumeric(FLERR, arg[0], false, lmp), true); if (narg > 1) { - if (utils::strmatch(arg[1], "^time$")) { + if (strcmp(arg[1], "time") == 0) { if (narg < 3) utils::missing_cmd_args(FLERR, "reset_timestep time", error); atimestep = ntimestep; atime = utils::numeric(FLERR, arg[2], false, lmp); diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 1d8d38fb27..ddedae4e9a 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -241,13 +241,6 @@ TEST_F(SimpleCommandsTest, ResetTimestep) ASSERT_EQ(lmp->update->atimestep, 0); ASSERT_DOUBLE_EQ(lmp->update->atime, 0.0); - BEGIN_HIDE_OUTPUT(); - command("reset_timestep NULL time 10.0"); - END_HIDE_OUTPUT(); - ASSERT_EQ(lmp->update->ntimestep, 0); - ASSERT_EQ(lmp->update->atimestep, 0); - ASSERT_DOUBLE_EQ(lmp->update->atime, 10.0); - BEGIN_HIDE_OUTPUT(); command("reset_timestep 10 time 100.0"); END_HIDE_OUTPUT(); From e897ab76116c0f78cf356e17d16b425dfc297b48 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 May 2022 16:21:17 -0400 Subject: [PATCH 155/343] improve error messages --- src/output.cpp | 21 ++++++++++----------- unittest/commands/test_simple_commands.cpp | 2 +- 2 files changed, 11 insertions(+), 12 deletions(-) diff --git a/src/output.cpp b/src/output.cpp index 9444164b63..26944d6e5b 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -744,11 +744,11 @@ void Output::add_dump(int narg, char **arg) for (int idump = 0; idump < ndump; idump++) if (strcmp(arg[0],dump[idump]->id) == 0) - error->all(FLERR,"Reuse of dump ID"); + error->all(FLERR,"Reuse of dump ID: {}", arg[0]); int igroup = group->find(arg[1]); - if (igroup == -1) error->all(FLERR,"Could not find dump group ID"); + if (igroup == -1) error->all(FLERR,"Could not find dump group ID: {}", arg[1]); if (utils::inumeric(FLERR,arg[3],false,lmp) <= 0) - error->all(FLERR,"Invalid dump frequency"); + error->all(FLERR,"Invalid dump frequency {}", arg[3]); // extend Dump list if necessary @@ -794,14 +794,14 @@ void Output::add_dump(int narg, char **arg) void Output::modify_dump(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal dump_modify command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "dump_modify",error); // find which dump it is int idump; for (idump = 0; idump < ndump; idump++) if (strcmp(arg[0],dump[idump]->id) == 0) break; - if (idump == ndump) error->all(FLERR,"Cound not find dump_modify ID"); + if (idump == ndump) error->all(FLERR,"Could not find dump_modify ID: {}", arg[0]); dump[idump]->modify_params(narg-1,&arg[1]); } @@ -817,7 +817,7 @@ void Output::delete_dump(char *id) int idump; for (idump = 0; idump < ndump; idump++) if (strcmp(id,dump[idump]->id) == 0) break; - if (idump == ndump) error->all(FLERR,"Could not find undump ID"); + if (idump == ndump) error->all(FLERR,"Could not find undump ID: {}", id); delete dump[idump]; delete[] var_dump[idump]; @@ -871,7 +871,7 @@ void Output::set_thermo(int narg, char **arg) var_thermo = utils::strdup(arg[0]+2); } else { thermo_every = utils::inumeric(FLERR,arg[0],false,lmp); - if (thermo_every < 0) error->all(FLERR,"Illegal thermo command"); + if (thermo_every < 0) error->all(FLERR,"Illegal thermo output frequency {}", thermo_every); } } @@ -881,7 +881,7 @@ void Output::set_thermo(int narg, char **arg) void Output::create_thermo(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal thermo_style command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "thermo_style", error); // don't allow this so that dipole style can safely allocate inertia vector @@ -891,8 +891,7 @@ void Output::create_thermo(int narg, char **arg) // warn if previous thermo had been modified via thermo_modify command if (thermo->modified && comm->me == 0) - error->warning(FLERR,"New thermo_style command, " - "previous thermo_modify settings will be lost"); + error->warning(FLERR,"New thermo_style command, previous thermo_modify settings will be lost"); // set thermo = nullptr in case new Thermo throws an error @@ -908,7 +907,7 @@ void Output::create_thermo(int narg, char **arg) void Output::create_restart(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal restart command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "restart", error); int every = 0; int varflag = 0; diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index ddedae4e9a..513f04b745 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -340,7 +340,7 @@ TEST_F(SimpleCommandsTest, Thermo) ASSERT_EQ(lmp->output->var_thermo, nullptr); TEST_FAILURE(".*ERROR: Illegal thermo command.*", command("thermo");); - TEST_FAILURE(".*ERROR: Illegal thermo command.*", command("thermo -1");); + TEST_FAILURE(".*ERROR: Illegal thermo output frequency.*", command("thermo -1");); TEST_FAILURE(".*ERROR: Expected integer.*", command("thermo xxx");); } From cc437c78a0bdc2e9188bbfccff1f0070f1e64769 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 4 May 2022 14:34:05 -0600 Subject: [PATCH 156/343] some logic and syntax changes to code and doc page --- doc/src/create_atoms.rst | 90 +++++++++--------- src/create_atoms.cpp | 200 +++++++++++++++++++-------------------- src/create_atoms.h | 8 +- 3 files changed, 146 insertions(+), 152 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 8b67aa4a82..da301aa46f 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -50,10 +50,10 @@ Syntax *rotate* values = theta Rx Ry Rz theta = rotation angle for single molecule (degrees) Rx,Ry,Rz = rotation vector for single molecule + *overlap* value = Doverlap + Doverlap = only insert if at least this distance from all existing atoms *maxtry* value = Ntry Ntry = number of attempts to insert a particle before failure - *overlap* value = radius - radius = only insert if at least this distance from all existing atoms *units* value = *lattice* or *box* *lattice* = the geometry is defined in lattice units *box* = the geometry is defined in simulation box units @@ -68,7 +68,7 @@ Examples create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos - create_atoms 2 random 50 12345 NULL maxtries 10 overlap 2.0 + create_atoms 2 random 50 12345 NULL overlap 2.0 maxtry 50 Description """"""""""" @@ -119,13 +119,18 @@ 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 *random* style, N particles are added to the system at +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 specified random number *seed*, resulting in the same set of particle coordinates, independent of how many processors are being used in the simulation. Unless the *overlap* keyword is specified, particles created by the *random* style will typically be highly overlapped. +Various additional criteria can be used to accept or reject a random +particle insertion; see the keyword discussion below. Multiple +attempts per particle are made (see the *maxtry* keyword) until the +insertion is either successful or fails. If this command fails to add +all requsted *N* particles, a warning will be output. If the *region-ID* argument is specified as NULL, then the randomly created particles will be anywhere in the simulation box. If a @@ -250,13 +255,14 @@ and no particle is created if its position is outside the box. The *var* and *set* keywords can be used together to provide a criterion for accepting or rejecting the addition of an individual -atom, based on its coordinates. The *name* specified for the *var* -keyword is the name of an :doc:`equal-style variable ` which -should evaluate to a zero or non-zero value based on one or two or -three variables which will store the x, y, or z coordinates of an atom -(one variable per coordinate). If used, these other variables must be -:doc:`internal-style variables ` defined in the input script; -their initial numeric value can be anything. They must be +atom, based on its coordinates. They apply to all styles except +*single*. The *name* specified for the *var* keyword is the name of +an :doc:`equal-style variable ` which should evaluate to a +zero or non-zero value based on one or two or three variables which +will store the x, y, or z coordinates of an atom (one variable per +coordinate). If used, these other variables must be +:doc:`internal-style variables ` defined in the input +script; their initial numeric value can be anything. They must be internal-style variables, because this command resets their values directly. The *set* keyword is used to identify the names of these other variables, one variable for the x-coordinate of a created atom, @@ -307,47 +313,37 @@ 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 *overlap* keyword only applies to the *random* style. It prevent -the newly created particles from overlapping or being created too -close to others. When the particles being created are **single atoms** -the *radius* parameter passed with the keyword denotes the distance -between particle locations/centers, meaning that all new atoms will be -created at locations not closer than *radius* from the location of any -other atom in the system. When the particles being created are -**molecules** the molecule radius is taken into account so that all -new molecules will be created at locations not closer than (*radius* + -molecule radius) from the location of any existing atom in the system. +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 +created are molecules, the radius of the molecule (from its geometric +center) is added to *Doverlap*. If particles have finite size (see +:doc:`atom_style sphere ` for example) *Doverlap* should +be specified large enough to include the particle size in the +non-overlapping criterion. .. note:: - Checking for overlaps is a very costly operation (O(N) for each new - atom/molecule, where N is the number of existing atoms) and the - intended use of this keyword is, for example, adding small amounts - of new atoms/molecules to relatively sparse systems mid simulation - (between consecutive runs), i.e. where running an energy - minimization procedure isn't an option. The use of the *maxtry* - keyword in combination with *overlap* is highly recommended. - - -Note: does maxtry apply to var/set as well ? + Checking for overlaps is a costly O(N(N+M)) operation for inserting + *N* new particles into a system with *M* existing particles. This + is because distances to all *M* existing particles are computed for + each new particle that is added. Thus the intended use of this + keyword is to add relatively small numbers of particles to systems + which remain at a relatively low density even after the new + particles are created. Careful use of the *maxtry* keyword in + combination with *overlap* is recommended. See the discussion + above about systems with overlapped particles for alternate + strategies that allow for overlapped insertions. The *maxtry* keyword only applies to the *random* style. It limits the number of attempts to generate valid coordinates for a single new -particle that satisfies all requirements imposed by the *region*, -*var*, and *overlap* keywords. The default is 10 attempts per -particle before the loop over the requested *N* particles advances to -the next particle. Note that setting the *maxtry* keyword to a large -value may result in the create_atoms command running for a long time -for - -before the -command fails. This keyword is available only with the *random* style -and the default number of tries is 1000 per particle. The use of this -keyword is recommended when using the *overlap* keyword, otherwise it -is usually not necessary (but can be useful). - - - +particle that satisfy all requirements imposed by the *region*, *var*, +and *overlap* keywords. The default is 10 attempts per particle +before the loop over the requested *N* particles advances to the next +particle. Note that if insertion success is unlikely (e.g. inserting +new particles into a dense system using the *overlap* keyword), +setting the *maxtry* keyword to a large value may result in this +command running for a long time. The *units* keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the *single* @@ -432,4 +428,4 @@ 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, *maxtries* = 1000, and *units* = lattice. +random, *overlap* not checked, *maxtry* = 10, and *units* = lattice. diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 7736294892..0b4515d56b 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author (ratio and subset) : Jake Gissinger (U Colorado) - Contributing author (maxtries & overlap) : Eugen Rozic (IRB, Zagreb) + Contributing author (maxtry & overlap) : Eugen Rozic (IRB, Zagreb) ------------------------------------------------------------------------- */ #include "create_atoms.h" @@ -45,7 +45,7 @@ using namespace MathConst; #define BIG 1.0e30 #define EPSILON 1.0e-6 #define LB_FACTOR 1.1 -#define DEFAULT_MAXTRIES 1000 +#define DEFAULT_MAXTRY 1000 enum { BOX, REGION, SINGLE, RANDOM }; enum { ATOM, MOLECULE }; @@ -137,7 +137,7 @@ void CreateAtoms::command(int narg, char **arg) subsetflag = NONE; int subsetseed; overlapflag = 0; - maxtries = DEFAULT_MAXTRIES; + maxtry = DEFAULT_MAXTRY; nbasis = domain->lattice->nbasis; basistype = new int[nbasis]; @@ -231,21 +231,19 @@ void CreateAtoms::command(int narg, char **arg) subsetseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); if (nsubset <= 0 || subsetseed <= 0) error->all(FLERR, "Illegal create_atoms command"); iarg += 3; - } else if (strcmp(arg[iarg], "maxtries") == 0) { - if (style != RANDOM) error->all(FLERR, "Illegal create_atoms command: " - "'maxtries' can only be combined with 'random' style!"); + } else if (strcmp(arg[iarg], "maxtrr") == 0) { + if (style != RANDOM) + error->all(FLERR, "Create_atoms maxtry can only be used with random style"); if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command"); - maxtries = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (maxtries <= 0) - 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"); iarg += 2; } else if (strcmp(arg[iarg], "overlap") == 0) { - if (style != RANDOM) error->all(FLERR, "Illegal create_atoms command: " - "'overlap' can only be combined 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_radius = utils::numeric(FLERR, arg[iarg + 1], false, lmp); - if (overlap_radius <= 0) - 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 command"); overlapflag = 1; iarg += 2; } else @@ -266,16 +264,16 @@ void CreateAtoms::command(int narg, char **arg) error->all(FLERR, "Invalid atom type in create_atoms mol command"); if (onemol->tag_require && !atom->tag_enable) error->all(FLERR, "Create_atoms molecule has atom IDs, but system does not"); + onemol->check_attributes(0); - // create_atoms uses geometric center of molecule for insertion - onemol->compute_center(); - + // use geometric center of molecule for insertion // molecule random number generator, different for each proc - ranmol = new RanMars(lmp, molseed + comm->me); + // molecule_coords = memory for atom coords in the molecule - // a bit of memory for tries to create molecules (if overlap/maxtries) - memory->create(temp_mol_coords, onemol->natoms, 3, "create_atoms:temp_mol_coords"); + onemol->compute_center(); + ranmol = new RanMars(lmp, molseed + comm->me); + memory->create(molecule_coords, onemol->natoms, 3, "create_atoms:molecule_coords"); } ranlatt = nullptr; @@ -583,9 +581,7 @@ void CreateAtoms::command(int narg, char **arg) // clean up - if (mode == MOLECULE) { - memory->destroy(temp_mol_coords); - } + if (mode == MOLECULE) memory->destroy(molecule_coords); delete ranmol; delete ranlatt; @@ -657,8 +653,8 @@ void CreateAtoms::add_single() if (mode == ATOM) { atom->avec->create_atom(ntype, xone); } else { - gen_mol_coords(xone); - create_mol(); + generate_molecule(xone); + add_molecule(); } } } @@ -670,20 +666,14 @@ void CreateAtoms::add_single() void CreateAtoms::add_random() { double xlo, ylo, zlo, xhi, yhi, zhi, zmid; + double delx, dely, delz, distsq, odistsq; double lamda[3], *coord; double *boxlo, *boxhi; - // stuff needed for the overlap option - int nlocal = atom->nlocal; - double **x = atom->x; - double delx, dely, delz, distsq; - double ocut, ocutsq; if (overlapflag) { - ocut = overlap_radius; - // overlap option takes into account the radius of the molecule - // but not the radius of a single atom (even if it is defined) - if (mode == MOLECULE) ocut += onemol->molradius; - ocutsq = ocut*ocut; + double odist = overlap; + if (mode == MOLECULE) odist += onemol->molradius; + odistsq = odist*odist; } // random number generator, same for all procs @@ -726,36 +716,32 @@ void CreateAtoms::add_random() zhi = MIN(zhi, region->extent_zhi); } - // generate random positions for each new atom/molecule within bounding box - // iterate until atom is within region, variable, triclinic simulation box - // and outside the exclusion area of other atoms, or if maximum number - // of attempts (maxtries) have been exceeded for any atom/molecule. - // if final atom position is in my subbox, create it - if (xlo > xhi || ylo > yhi || zlo > zhi) error->all(FLERR, "No overlap of box and region for create_atoms"); - int tries; + // insert Nrandom new atom/molecule into simulation box + + int ntry,success; + int ninsert = 0; + for (int i = 0; i < nrandom; i++) { - tries = 0; - while (true) { - tries++; - if (tries > maxtries) - error->all(FLERR, "Exceeded max number of tries in create_atoms"); - + + // attempt to insert an atom/molecule up to maxtry times + // criteria for insertion: region, variable, triclinic box, overlap + + success = 0; + ntry = 0; + + while (ntry < maxtry) { + ntry++; + xone[0] = xlo + random->uniform() * (xhi - xlo); xone[1] = ylo + random->uniform() * (yhi - ylo); xone[2] = zlo + random->uniform() * (zhi - zlo); if (domain->dimension == 2) xone[2] = zmid; - if (region && (region->match(xone[0], xone[1], xone[2]) == 0)) - continue; - - if (varflag && vartest(xone) == 0) - continue; - - if (mode == MOLECULE) - gen_mol_coords(xone); + if (region && (region->match(xone[0], xone[1], xone[2]) == 0)) continue; + if (varflag && vartest(xone) == 0) continue; if (triclinic) { domain->x2lamda(xone, lamda); @@ -767,39 +753,64 @@ void CreateAtoms::add_random() coord = xone; } + if (mode == MOLECULE) generate_molecule(xone); + + // check for overlap of new atom with all others + // including prior insertions + if (overlapflag) { - int reject_local = 0; - // Could be done more efficiently... (only on proc where coords are?) + double **x = atom->x; + int nlocal = atom->nlocal; + + int reject = 0; for (int i = 0; i < nlocal; i++) { - delx = xone[0] - x[i][0]; - dely = xone[1] - x[i][1]; - delz = xone[2] - x[i][2]; - distsq = delx*delx + dely*dely + delz*delz; - if (distsq < ocutsq) { - reject_local = 1; - break; + if (mode == ATOM) { + delx = xone[0] - x[i][0]; + dely = xone[1] - x[i][1]; + delz = xone[2] - x[i][2]; + distsq = delx*delx + dely*dely + delz*delz; + if (distsq < odistsq) { + reject = 1; + break; + } } } - int reject = 0; - MPI_Allreduce(&reject_local, &reject, 1, MPI_INT, MPI_MAX, world); - if (reject) continue; + int reject_any; + MPI_Allreduce(&reject, &reject_any, 1, MPI_INT, MPI_MAX, world); + if (reject_any) continue; } - break; //if survived to here means it succeeded + // all tests passed + + success = 1; + break; } + // insertion failed, advance to next atom/molecule + + if (!success) continue; + + // insertion criteria were met + // if final atom position is in my subbox, create it // if triclinic, coord is now in lamda units + ninsert++; + if (coord[0] >= sublo[0] && coord[0] < subhi[0] && coord[1] >= sublo[1] && coord[1] < subhi[1] && coord[2] >= sublo[2] && coord[2] < subhi[2]) { if (mode == ATOM) { atom->avec->create_atom(ntype, xone); } else { - create_mol(); + add_molecule(); } } } + // warn if did not successfully insert Nrandom atoms/molecules + + if (ninsert < nrandom && comm->me == 0) + error->warning(FLERR,"Only inserted {} particles out of {}",ninsert,nrandom); + // clean-up delete random; @@ -853,6 +864,7 @@ void CreateAtoms::add_lattice() xmax = ymax = zmax = -BIG; // convert to lattice coordinates and set bounding box + domain->lattice->bbox(1, bboxlo[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax); domain->lattice->bbox(1, bboxhi[0], bboxlo[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax); domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxlo[2], xmin, ymin, zmin, xmax, ymax, zmax); @@ -996,8 +1008,8 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m], x); } else { - gen_mol_coords(x); - create_mol(); + generate_molecule(x); + add_molecule(); } } else if (action == COUNT) { if (nlatt == MAXSMALLINT) nlatt_overflow = 1; @@ -1005,8 +1017,8 @@ void CreateAtoms::loop_lattice(int action) if (mode == ATOM) { atom->avec->create_atom(basistype[m], x); } else { - gen_mol_coords(x); - create_mol(); + generate_molecule(x); + add_molecule(); } } @@ -1023,21 +1035,11 @@ void CreateAtoms::loop_lattice(int action) result is stored in temp_mol_coords and onemol->quat_external ------------------------------------------------------------------------- */ -void CreateAtoms::gen_mol_coords(double *center) +void CreateAtoms::generate_molecule(double *center) { - double r[3], quat[4], rotmat[3][3]; - int randrot = 1; + double r[3], rotmat[3][3]; - if (quat_user) { - for (int i = 0; i < 4; i++) { - if (quat_user[i] != 0) { - randrot = 0; - break; - } - } - } - - if (randrot) { + if (!quat_user) { if (domain->dimension == 3) { r[0] = ranmol->uniform() - 0.5; r[1] = ranmol->uniform() - 0.5; @@ -1048,39 +1050,35 @@ void CreateAtoms::gen_mol_coords(double *center) r[2] = 1.0; } double theta = ranmol->uniform() * MY_2PI; - MathExtra::axisangle_to_quat(r, theta, quat); - - } else { - quat[0] = quat_user[0]; - quat[1] = quat_user[1]; - quat[2] = quat_user[2]; - quat[3] = quat_user[3]; + MathExtra::axisangle_to_quat(r, theta, quatone); } - onemol->quat_external = quat; - MathExtra::quat_to_mat(quat, rotmat); + MathExtra::quat_to_mat(quatone, rotmat); int natoms = onemol->natoms; for (int m = 0; m < natoms; m++) { - MathExtra::matvec(rotmat, onemol->dx[m], temp_mol_coords[m]); - MathExtra::add3(temp_mol_coords[m], center, temp_mol_coords[m]); + MathExtra::matvec(rotmat, onemol->dx[m], molecule_coords[m]); + MathExtra::add3(molecule_coords[m], center, molecule_coords[m]); } } /* ---------------------------------------------------------------------- - create a molecule from temp_mol_coords + add molecule to system + generated coords are in molecule_coords ------------------------------------------------------------------------- */ -void CreateAtoms::create_mol() +void CreateAtoms::add_molecule() { // create atoms in molecule with atom ID = 0 and mol ID = 0 // reset in caller after all molecules created by all procs // pass add_molecule_atom an offset of 0 since don't know // max tag of atoms in previous molecules at this point + onemol->quat_external = quatone; + int n, natoms = onemol->natoms; for (int m = 0; m < natoms; m++) { - atom->avec->create_atom(ntype+onemol->type[m], temp_mol_coords[m]); + atom->avec->create_atom(ntype+onemol->type[m], molecule_coords[m]); n = atom->nlocal - 1; atom->add_molecule_atom(onemol, m, n, 0); } diff --git a/src/create_atoms.h b/src/create_atoms.h index 8db1169b31..b7a0813a45 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -35,7 +35,7 @@ class CreateAtoms : public Command { int maxtry; int quat_user; int overlapflag; - double overlap_radius; + double overlap; int subsetflag; bigint nsubset; double subsetfrac; @@ -58,7 +58,7 @@ class CreateAtoms : public Command { class Molecule *onemol; class RanMars *ranmol; class RanMars *ranlatt; - double **temp_mol_coords; + double **molecule_coords; int triclinic; double sublo[3], subhi[3]; // epsilon-extended proc sub-box for adding atoms @@ -67,8 +67,8 @@ class CreateAtoms : public Command { void add_random(); void add_lattice(); void loop_lattice(int); - void gen_mol_coords(double *, double * = nullptr); - void create_mol(); + void generate_molecule(double *); + void add_molecule(); int vartest(double *); // evaluate a variable with new atom position }; From 6b47d6246b506b48df6d40a063c1ba46193b8258 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 4 May 2022 15:28:50 -0600 Subject: [PATCH 157/343] more changes and some debugging on a test script --- doc/src/create_atoms.rst | 31 +++++++++++++++++++++++++++++-- doc/src/img/overlap.png | Bin 0 -> 585460 bytes src/create_atoms.cpp | 23 ++++++++++++----------- 3 files changed, 41 insertions(+), 13 deletions(-) create mode 100644 doc/src/img/overlap.png diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index da301aa46f..bc2d3b69a5 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -345,10 +345,37 @@ new particles into a dense system using the *overlap* keyword), setting the *maxtry* keyword to a large value may result in this command running for a long time. +Here is an example for the *random* style using these commands + +.. code-block:: LAMMPS + +units lj +dimension 2 +region box block 0 50 0 50 -0.5 0.5 +create_box 1 box +create_atoms 1 random 2000 13487 NULL overlap 1.0 maxtry 50 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +to produce a system as shown in the image with 1520 particles (out of +2000 requested) that are moderately dense and which have no overlaps +sufficient to prevent the LJ pair_style from running properly (because +the overlap criterion = 1.0). The create_atoms command ran for 0.3 s +on a single CPU core. + +.. image:: img/overlap.png + :scale: 50% + :align: center + +.. raw:: html + + Click on the image for a larger version. + The *units* keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the *single* -style. A *box* value selects standard distance units as defined by -the :doc:`units ` command, e.g. Angstroms for units = real or +style, or the overlap distance *Doverlap* by the *overlap* keyword. A +*box* value selects standard distance units as defined by the +:doc:`units ` command, e.g. Angstroms for units = real or metal. 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"Illegal create_atoms command"); iarg += 3; - } else if (strcmp(arg[iarg], "maxtrr") == 0) { - if (style != RANDOM) - 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"); - iarg += 2; } else if (strcmp(arg[iarg], "overlap") == 0) { if (style != RANDOM) error->all(FLERR, "Create_atoms overlap can only be used with random style"); @@ -246,6 +238,13 @@ void CreateAtoms::command(int narg, char **arg) if (overlap <= 0) error->all(FLERR, "Illegal create_atoms command"); overlapflag = 1; iarg += 2; + } else if (strcmp(arg[iarg], "maxtry") == 0) { + if (style != RANDOM) + 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"); + iarg += 2; } else error->all(FLERR, "Illegal create_atoms command"); } @@ -324,6 +323,7 @@ void CreateAtoms::command(int narg, char **arg) xone[0] *= domain->lattice->xlattice; xone[1] *= domain->lattice->ylattice; xone[2] *= domain->lattice->zlattice; + overlap *= domain->lattice->xlattice; } // set bounds for my proc in sublo[3] & subhi[3] @@ -755,9 +755,9 @@ void CreateAtoms::add_random() if (mode == MOLECULE) generate_molecule(xone); - // check for overlap of new atom with all others - // including prior insertions - + // check for overlap of new atom with all others including prior insertions + // minimum_image() required to account for distances across PBC + if (overlapflag) { double **x = atom->x; int nlocal = atom->nlocal; @@ -768,6 +768,7 @@ void CreateAtoms::add_random() delx = xone[0] - x[i][0]; dely = xone[1] - x[i][1]; delz = xone[2] - x[i][2]; + domain->minimum_image(delx,dely,delz); 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zHQoAeln;2{sQ?d+^wV)Er+)&QZbVs;>uuYAUoVu>g#(bCn3`RfYX1qe1_Dp$Lrz5h zx0%32q$q)5Cby9yxBPG5rU(%DGQQ&_1MYuX!4w1Znou-5O8CElzvzL$_CEXee|k;+ s0O Date: Wed, 4 May 2022 17:50:34 -0400 Subject: [PATCH 159/343] update indent --- src/pair.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair.cpp b/src/pair.cpp index a8168bd4d7..44f23745d9 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -284,7 +284,7 @@ void Pair::init() if (!manybody_flag && (comm->me == 0)) { const int num_mixed_pairs = atom->ntypes * (atom->ntypes - 1) / 2; - utils::logmesg(lmp," generated {} of {} mixed pair_coeff terms from {} mixing rule\n", + utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n", mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]); } } From 2aa1c6975f6c1abba1f36312a511ec014b3c4560 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 May 2022 19:09:19 -0400 Subject: [PATCH 160/343] fix typo --- unittest/commands/test_simple_commands.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 513f04b745..c58efcd9ea 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -252,7 +252,7 @@ TEST_F(SimpleCommandsTest, ResetTimestep) TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep");); TEST_FAILURE(".*ERROR: Unknown reset_timestep option 10.*", command("reset_timestep 10 10");); TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep 10 time");); - TEST_FAILURE(".*ERROR: Expected floating .**", command("reset_timestep 10 time xxx");); + TEST_FAILURE(".*ERROR: Expected floating .*", command("reset_timestep 10 time xxx");); TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx");); } From 2b1716cb3aa97a3b3571c040f167a8fc35a57894 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 May 2022 00:06:08 -0400 Subject: [PATCH 161/343] fix more bugs with dump_modify every/time --- src/dump.cpp | 1 + src/output.cpp | 10 ++++------ 2 files changed, 5 insertions(+), 6 deletions(-) diff --git a/src/dump.cpp b/src/dump.cpp index c9a98cb239..ac089de8c9 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -1086,6 +1086,7 @@ void Dump::modify_params(int narg, char **arg) } output->mode_dump[idump] = 1; output->every_time_dump[idump] = delta; + output->next_dump[idump] = update->ntimestep; iarg += 2; } else if (strcmp(arg[iarg],"fileper") == 0) { diff --git a/src/output.cpp b/src/output.cpp index 26944d6e5b..f9e08dbefc 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -495,8 +495,7 @@ void Output::calculate_next_dump(int which, int idump, bigint ntimestep) // which = WRITE: increment nextdump by every_dump if (which == SETUP) - next_dump[idump] = - (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; + next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; else if (which == WRITE) next_dump[idump] += every_dump[idump]; @@ -754,16 +753,14 @@ void Output::add_dump(int narg, char **arg) if (ndump == max_dump) { max_dump += DELTA; - dump = (Dump **) - memory->srealloc(dump,max_dump*sizeof(Dump *),"output:dump"); + dump = (Dump **) memory->srealloc(dump,max_dump*sizeof(Dump *),"output:dump"); memory->grow(mode_dump,max_dump,"output:mode_dump"); memory->grow(every_dump,max_dump,"output:every_dump"); memory->grow(every_time_dump,max_dump,"output:every_time_dump"); memory->grow(next_dump,max_dump,"output:next_dump"); memory->grow(next_time_dump,max_dump,"output:next_time_dump"); memory->grow(last_dump,max_dump,"output:last_dump"); - var_dump = (char **) - memory->srealloc(var_dump,max_dump*sizeof(char *),"output:var_dump"); + var_dump = (char **) memory->srealloc(var_dump,max_dump*sizeof(char *),"output:var_dump"); memory->grow(ivar_dump,max_dump,"output:ivar_dump"); } @@ -784,6 +781,7 @@ void Output::add_dump(int narg, char **arg) last_dump[ndump] = -1; var_dump[ndump] = nullptr; ivar_dump[ndump] = -1; + next_dump[ndump] = 0; ndump++; } From 6c28b55c13484aab4533474aad919c9762dca40c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 May 2022 07:50:45 -0400 Subject: [PATCH 162/343] return nullptr instead of out-of-range data --- src/library.cpp | 10 ++++++---- src/modify.h | 8 ++++++-- 2 files changed, 12 insertions(+), 6 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 793c817e9a..d045d08adc 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4850,8 +4850,9 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in auto lmp = (LAMMPS *) handle; if (strcmp(category,"compute") == 0) { - if ((idx >=0) && (idx < lmp->modify->ncompute)) { - strncpy(buffer, lmp->modify->compute[idx]->id, buf_size); + auto icompute = lmp->modify->get_compute_by_index(idx); + if (icompute) { + strncpy(buffer, icompute->id, buf_size); return 1; } } else if (strcmp(category,"dump") == 0) { @@ -4860,8 +4861,9 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in return 1; } } else if (strcmp(category,"fix") == 0) { - if ((idx >=0) && (idx < lmp->modify->nfix)) { - strncpy(buffer, lmp->modify->fix[idx]->id, buf_size); + auto ifix = lmp->modify->get_fix_by_index(idx); + if (ifix) { + strncpy(buffer, ifix->id, buf_size); return 1; } } else if (strcmp(category,"group") == 0) { diff --git a/src/modify.h b/src/modify.h index b339f31530..bd80cbece1 100644 --- a/src/modify.h +++ b/src/modify.h @@ -113,7 +113,9 @@ class Modify : protected Pointers { int find_fix(const std::string &); // new API Fix *get_fix_by_id(const std::string &) const; - Fix *get_fix_by_index(int idx) const { return fix[idx]; } + Fix *get_fix_by_index(int idx) const { + return ((idx >= 0) && (idx < nfix)) ? fix[idx] : nullptr; + } const std::vector get_fix_by_style(const std::string &) const; const std::vector &get_fix_list(); @@ -127,7 +129,9 @@ class Modify : protected Pointers { int find_compute(const std::string &); // new API Compute *get_compute_by_id(const std::string &) const; - Compute *get_compute_by_index(int idx) const { return compute[idx]; } + Compute *get_compute_by_index(int idx) const { + return ((idx >= 0) && (idx < nfix)) ? compute[idx] : nullptr; + } const std::vector get_compute_by_style(const std::string &) const; const std::vector &get_compute_list(); From 99d4f83fa84126784840eb301ffab4d7ad7c67f7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 May 2022 09:56:22 -0400 Subject: [PATCH 163/343] 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 24b94551a2a2bf6a2a4c7885ef621a1b52e4823e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 5 May 2022 11:59:32 -0400 Subject: [PATCH 164/343] Update Kokkos AMD Makefiles --- src/MAKE/MACHINES/Makefile.crusher_kokkos | 7 +++++-- src/MAKE/MACHINES/Makefile.spock_kokkos | 7 +++++-- 2 files changed, 10 insertions(+), 4 deletions(-) diff --git a/src/MAKE/MACHINES/Makefile.crusher_kokkos b/src/MAKE/MACHINES/Makefile.crusher_kokkos index 7dc1447d4e..f3f6e02a0e 100644 --- a/src/MAKE/MACHINES/Makefile.crusher_kokkos +++ b/src/MAKE/MACHINES/Makefile.crusher_kokkos @@ -54,9 +54,12 @@ MPI_LIB = -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_hsa # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = +MY_HIP_EXE = $(shell which hipcc) +MY_HIP_PATH = $(dir ${MY_HIP_EXE}) + +FFT_INC = -DFFT_HIPFFT FFT_PATH = -FFT_LIB = +FFT_LIB = -L${MY_HIP_PATH}../lib -lhipfft # JPEG and/or PNG library # see discussion in Section 3.5.4 of manual diff --git a/src/MAKE/MACHINES/Makefile.spock_kokkos b/src/MAKE/MACHINES/Makefile.spock_kokkos index a85ebb3039..3c0dca4f95 100644 --- a/src/MAKE/MACHINES/Makefile.spock_kokkos +++ b/src/MAKE/MACHINES/Makefile.spock_kokkos @@ -54,9 +54,12 @@ MPI_LIB = -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_hsa # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = +MY_HIP_EXE = $(shell which hipcc) +MY_HIP_PATH = $(dir ${MY_HIP_EXE}) + +FFT_INC = -DFFT_HIPFFT FFT_PATH = -FFT_LIB = +FFT_LIB = -L${MY_HIP_PATH}../lib -lhipfft # JPEG and/or PNG library # see discussion in Section 3.5.4 of manual From 2c95f84accb58f9963ddece47efb64ee9a1ca182 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 5 May 2022 12:17:00 -0400 Subject: [PATCH 165/343] Tweak error messages --- src/KOKKOS/fft3d_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 82b1a19265..acaed71bd9 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -46,16 +46,16 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int #if defined(FFT_MKL) if (ngpus > 0 && execution_space == Device) - lmp->error->all(FLERR,"Cannot use the MKL library with Kokkos CUDA on GPUs"); + lmp->error->all(FLERR,"Cannot use the MKL library with Kokkos on GPUs"); #elif defined(FFT_FFTW3) if (ngpus > 0 && execution_space == Device) - lmp->error->all(FLERR,"Cannot use the FFTW library with Kokkos CUDA/HIP on GPUs"); + lmp->error->all(FLERR,"Cannot use the FFTW library with Kokkos on GPUs"); #elif defined(FFT_CUFFT) if (ngpus > 0 && execution_space == Host) - lmp->error->all(FLERR,"Cannot use the cuFFT library with Kokkos CUDA on the host CPUs"); + lmp->error->all(FLERR,"Cannot use the cuFFT library with Kokkos on the host CPUs"); #elif defined(FFT_HIPFFT) if (ngpus > 0 && execution_space == Host) - lmp->error->all(FLERR,"Cannot use the hipFFT library with Kokkos HIP on the host CPUs"); + lmp->error->all(FLERR,"Cannot use the hipFFT library with Kokkos on the host CPUs"); #elif defined(FFT_KISSFFT) // The compiler can't statically determine the stack size needed for From 3b9389e86c13928e47d3981cd0ba7e1ba30edf35 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 5 May 2022 12:23:52 -0400 Subject: [PATCH 166/343] Update .gitignore --- src/.gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/src/.gitignore b/src/.gitignore index f4db0fc27a..decadd20ff 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -627,6 +627,7 @@ /ewald.h /ewald_cg.cpp /ewald_cg.h +/ewald_const.h /ewald_dipole.cpp /ewald_dipole.h /ewald_dipole_spin.cpp From b79c0bc7b41b88a162b4901e18d0fe3024057281 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Thu, 5 May 2022 11:44:47 -0600 Subject: [PATCH 167/343] Update Kokkos library in LAMMPS to v3.6.0 --- lib/kokkos/BUILD.md | 6 +- lib/kokkos/CHANGELOG.md | 115 + lib/kokkos/CMakeLists.txt | 38 +- lib/kokkos/Makefile.kokkos | 93 +- lib/kokkos/Makefile.targets | 4 +- lib/kokkos/README.md | 10 +- lib/kokkos/Spack.md | 30 +- lib/kokkos/algorithms/src/CMakeLists.txt | 1 + lib/kokkos/algorithms/src/Kokkos_Random.hpp | 421 +-- lib/kokkos/algorithms/src/Kokkos_Sort.hpp | 51 +- .../algorithms/src/Kokkos_StdAlgorithms.hpp | 102 + .../src/std_algorithms/Kokkos_BeginEnd.hpp | 105 + .../src/std_algorithms/Kokkos_Constraints.hpp | 237 ++ .../src/std_algorithms/Kokkos_Distance.hpp | 69 + .../Kokkos_HelperPredicates.hpp | 120 + .../Kokkos_MinMaxElementOperations.hpp | 409 +++ .../Kokkos_ModifyingOperations.hpp | 113 + .../Kokkos_ModifyingSequenceOperations.hpp | 51 + .../Kokkos_NonModifyingSequenceOperations.hpp | 2406 +++++++++++++++++ .../src/std_algorithms/Kokkos_Numeric.hpp | 59 + .../Kokkos_PartitioningOperations.hpp | 491 ++++ .../Kokkos_RandomAccessIterator.hpp | 194 ++ ...cerWithArbitraryJoinerNoNeutralElement.hpp | 118 + .../Kokkos_SortingOperations.hpp | 378 +++ ...Kokkos_ValueWrapperForNoNeutralElement.hpp | 78 + ...Kokkos_ModifyingSequenceOperationsSet1.hpp | 1285 +++++++++ ...Kokkos_ModifyingSequenceOperationsSet2.hpp | 1783 ++++++++++++ .../numeric/Kokkos_AdjacentDifference.hpp | 279 ++ .../numeric/Kokkos_ExclusiveScan.hpp | 517 ++++ .../Kokkos_IdentityReferenceUnaryFunctor.hpp | 64 + .../numeric/Kokkos_InclusiveScan.hpp | 699 +++++ .../std_algorithms/numeric/Kokkos_Reduce.hpp | 326 +++ .../numeric/Kokkos_TransformReduce.hpp | 488 ++++ .../algorithms/unit_tests/CMakeLists.txt | 191 +- lib/kokkos/algorithms/unit_tests/Makefile | 2 +- .../algorithms/unit_tests/TestRandom.hpp | 170 +- .../unit_tests/TestRandomAccessIterator.cpp | 252 ++ lib/kokkos/algorithms/unit_tests/TestSort.hpp | 12 +- .../TestStdAlgorithmsAdjacentDifference.cpp | 293 ++ .../TestStdAlgorithmsAdjacentFind.cpp | 325 +++ .../TestStdAlgorithmsAllAnyNoneOf.cpp | 183 ++ .../unit_tests/TestStdAlgorithmsCommon.cpp | 57 + .../unit_tests/TestStdAlgorithmsCommon.hpp | 255 ++ .../TestStdAlgorithmsCompileOnly.cpp | 553 ++++ .../TestStdAlgorithmsConstraints.cpp | 113 + .../unit_tests/TestStdAlgorithmsCopyIf.cpp | 308 +++ .../unit_tests/TestStdAlgorithmsCount.cpp | 142 + .../unit_tests/TestStdAlgorithmsEqual.cpp | 150 + .../TestStdAlgorithmsExclusiveScan.cpp | 381 +++ .../unit_tests/TestStdAlgorithmsFind.cpp | 191 ++ .../unit_tests/TestStdAlgorithmsFindEnd.cpp | 387 +++ .../TestStdAlgorithmsFindFirstOf.cpp | 303 +++ .../unit_tests/TestStdAlgorithmsForEach.cpp | 167 ++ .../TestStdAlgorithmsHelperFunctors.hpp | 188 ++ .../TestStdAlgorithmsInclusiveScan.cpp | 390 +++ .../unit_tests/TestStdAlgorithmsIsSorted.cpp | 222 ++ .../TestStdAlgorithmsIsSortedUntil.cpp | 225 ++ ...estStdAlgorithmsLexicographicalCompare.cpp | 184 ++ .../TestStdAlgorithmsMinMaxElementOps.cpp | 492 ++++ .../unit_tests/TestStdAlgorithmsMismatch.cpp | 228 ++ .../unit_tests/TestStdAlgorithmsModOps.cpp | 209 ++ .../unit_tests/TestStdAlgorithmsModSeqOps.cpp | 429 +++ .../unit_tests/TestStdAlgorithmsNumerics.cpp | 716 +++++ .../TestStdAlgorithmsPartitionCopy.cpp | 303 +++ .../TestStdAlgorithmsPartitioningOps.cpp | 258 ++ .../unit_tests/TestStdAlgorithmsRemove.cpp | 234 ++ .../TestStdAlgorithmsRemoveCopy.cpp | 265 ++ .../TestStdAlgorithmsRemoveCopyIf.cpp | 247 ++ .../unit_tests/TestStdAlgorithmsRemoveIf.cpp | 231 ++ .../unit_tests/TestStdAlgorithmsReplace.cpp | 255 ++ .../TestStdAlgorithmsReplaceCopy.cpp | 299 ++ .../TestStdAlgorithmsReplaceCopyIf.cpp | 300 ++ .../unit_tests/TestStdAlgorithmsReplaceIf.cpp | 257 ++ .../unit_tests/TestStdAlgorithmsReverse.cpp | 180 ++ .../unit_tests/TestStdAlgorithmsRotate.cpp | 275 ++ .../TestStdAlgorithmsRotateCopy.cpp | 275 ++ .../TestStdAlgorithmsScalarRedVsView.cpp | 235 ++ .../unit_tests/TestStdAlgorithmsSearch.cpp | 364 +++ .../unit_tests/TestStdAlgorithmsSearch_n.cpp | 336 +++ .../unit_tests/TestStdAlgorithmsShiftLeft.cpp | 243 ++ .../TestStdAlgorithmsShiftRight.cpp | 247 ++ ...estStdAlgorithmsTransformExclusiveScan.cpp | 320 +++ ...estStdAlgorithmsTransformInclusiveScan.cpp | 347 +++ .../TestStdAlgorithmsTransformUnaryOp.cpp | 174 ++ .../unit_tests/TestStdAlgorithmsUnique.cpp | 312 +++ .../TestStdAlgorithmsUniqueCopy.cpp | 361 +++ .../algorithms/unit_tests/TestStdReducers.cpp | 281 ++ lib/kokkos/benchmarks/atomic/main.cpp | 6 +- .../bytes_and_flops/bench_double.cpp | 48 + .../bytes_and_flops/bench_float.cpp | 48 + .../bytes_and_flops/bench_int32_t.cpp | 48 + .../bytes_and_flops/bench_int64_t.cpp | 48 + .../benchmarks/bytes_and_flops/main.cpp | 21 +- lib/kokkos/bin/hpcbind | 6 +- lib/kokkos/bin/kokkos_launch_compiler | 8 +- lib/kokkos/bin/nvcc_wrapper | 17 +- lib/kokkos/cmake/KokkosConfig.cmake.in | 2 + lib/kokkos/cmake/KokkosConfigCommon.cmake.in | 4 + lib/kokkos/cmake/KokkosCore_config.h.in | 8 +- lib/kokkos/cmake/Modules/FindTPLCUDA.cmake | 2 +- lib/kokkos/cmake/Modules/FindTPLHPX.cmake | 2 +- lib/kokkos/cmake/Modules/FindTPLPTHREAD.cmake | 20 - lib/kokkos/cmake/Modules/FindTPLTHREADS.cmake | 15 + .../compile_tests/cuda_compute_capability.cc | 1 + lib/kokkos/cmake/kokkos_arch.cmake | 92 +- lib/kokkos/cmake/kokkos_compiler_id.cmake | 77 +- lib/kokkos/cmake/kokkos_enable_devices.cmake | 12 +- lib/kokkos/cmake/kokkos_enable_options.cmake | 2 + lib/kokkos/cmake/kokkos_tpls.cmake | 15 +- lib/kokkos/cmake/kokkos_tribits.cmake | 29 +- .../performance_tests/CMakeLists.txt | 9 +- .../containers/performance_tests/Makefile | 2 +- lib/kokkos/containers/src/CMakeLists.txt | 6 +- lib/kokkos/containers/src/Kokkos_Bitset.hpp | 72 +- lib/kokkos/containers/src/Kokkos_DualView.hpp | 118 +- .../containers/src/Kokkos_DynRankView.hpp | 423 +-- .../containers/src/Kokkos_DynamicView.hpp | 21 +- .../containers/src/Kokkos_ErrorReporter.hpp | 18 +- .../containers/src/Kokkos_OffsetView.hpp | 158 +- .../containers/src/Kokkos_ScatterView.hpp | 132 +- .../containers/src/Kokkos_UnorderedMap.hpp | 104 +- .../src/impl/Kokkos_Functional_impl.hpp | 4 +- .../impl/Kokkos_StaticCrsGraph_factory.hpp | 2 + .../src/impl/Kokkos_UnorderedMap_impl.hpp | 16 +- .../containers/unit_tests/CMakeLists.txt | 15 +- lib/kokkos/containers/unit_tests/Makefile | 2 +- .../containers/unit_tests/TestDualView.hpp | 31 +- .../containers/unit_tests/TestDynViewAPI.hpp | 300 +- .../containers/unit_tests/TestDynamicView.hpp | 6 +- .../unit_tests/TestErrorReporter.hpp | 13 +- .../containers/unit_tests/TestOffsetView.hpp | 6 +- .../containers/unit_tests/TestScatterView.hpp | 304 ++- .../unit_tests/TestStaticCrsGraph.hpp | 4 +- .../unit_tests/TestUnorderedMap.hpp | 4 +- .../containers/unit_tests/TestVector.hpp | 8 +- .../unit_tests/TestWithoutInitializing.hpp | 183 ++ lib/kokkos/core/CMakeLists.txt | 2 - .../PerfTest_ExecSpacePartitioning.cpp | 102 +- lib/kokkos/core/src/CMakeLists.txt | 13 +- lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp | 37 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half.hpp | 1012 ------- .../src/Cuda/Kokkos_Cuda_Half_Conversion.hpp | 573 ++++ .../src/Cuda/Kokkos_Cuda_Half_Impl_Type.hpp | 80 + .../core/src/Cuda/Kokkos_Cuda_Instance.cpp | 115 +- .../core/src/Cuda/Kokkos_Cuda_Instance.hpp | 38 +- .../src/Cuda/Kokkos_Cuda_KernelLaunch.hpp | 5 +- .../core/src/Cuda/Kokkos_Cuda_Locks.cpp | 20 +- .../core/src/Cuda/Kokkos_Cuda_Locks.hpp | 1 - .../core/src/Cuda/Kokkos_Cuda_Parallel.hpp | 448 +-- .../core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp | 37 +- .../core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp | 118 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp | 55 +- lib/kokkos/core/src/HIP/Kokkos_HIP_Abort.hpp | 4 +- .../HIP/Kokkos_HIP_BlockSize_Deduction.hpp | 5 + .../src/HIP/Kokkos_HIP_Half_Conversion.hpp | 248 ++ .../src/HIP/Kokkos_HIP_Half_Impl_Type.hpp | 63 + .../core/src/HIP/Kokkos_HIP_Instance.cpp | 89 +- .../core/src/HIP/Kokkos_HIP_Instance.hpp | 37 +- .../core/src/HIP/Kokkos_HIP_KernelLaunch.hpp | 15 +- lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.cpp | 19 +- lib/kokkos/core/src/HIP/Kokkos_HIP_Locks.hpp | 1 - .../src/HIP/Kokkos_HIP_Parallel_MDRange.hpp | 100 +- .../src/HIP/Kokkos_HIP_Parallel_Range.hpp | 13 +- .../core/src/HIP/Kokkos_HIP_Parallel_Team.hpp | 162 +- .../core/src/HIP/Kokkos_HIP_ReduceScan.hpp | 4 - .../src/HIP/Kokkos_HIP_Shuffle_Reduce.hpp | 6 +- lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp | 27 +- .../core/src/HIP/Kokkos_HIP_UniqueToken.hpp | 117 +- .../core/src/HIP/Kokkos_HIP_Vectorization.hpp | 31 +- lib/kokkos/core/src/HPX/Kokkos_HPX.cpp | 67 +- .../Kokkos_HPX_ChunkedRoundRobinExecutor.hpp | 208 -- lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp | 177 +- .../src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp | 44 +- lib/kokkos/core/src/Kokkos_Array.hpp | 29 +- lib/kokkos/core/src/Kokkos_Atomic.hpp | 6 +- .../core/src/Kokkos_Atomics_Desul_Config.hpp | 58 + .../Kokkos_Atomics_Desul_Volatile_Wrapper.hpp | 109 +- .../core/src/Kokkos_Atomics_Desul_Wrapper.hpp | 122 +- lib/kokkos/core/src/Kokkos_Concepts.hpp | 34 +- lib/kokkos/core/src/Kokkos_CopyViews.hpp | 468 ++-- lib/kokkos/core/src/Kokkos_Core.hpp | 22 +- lib/kokkos/core/src/Kokkos_Core_fwd.hpp | 95 +- lib/kokkos/core/src/Kokkos_Crs.hpp | 7 +- lib/kokkos/core/src/Kokkos_Cuda.hpp | 2 +- lib/kokkos/core/src/Kokkos_GraphNode.hpp | 7 +- lib/kokkos/core/src/Kokkos_HBWSpace.hpp | 70 +- lib/kokkos/core/src/Kokkos_HIP.hpp | 2 + lib/kokkos/core/src/Kokkos_HIP_Space.hpp | 2 +- lib/kokkos/core/src/Kokkos_HPX.hpp | 982 +++---- lib/kokkos/core/src/Kokkos_Half.hpp | 921 ++++++- lib/kokkos/core/src/Kokkos_HostSpace.hpp | 48 +- lib/kokkos/core/src/Kokkos_LogicalSpaces.hpp | 18 +- lib/kokkos/core/src/Kokkos_Macros.hpp | 92 +- .../core/src/Kokkos_MathematicalConstants.hpp | 85 + .../core/src/Kokkos_MathematicalFunctions.hpp | 147 +- .../Kokkos_MathematicalSpecialFunctions.hpp | 67 +- lib/kokkos/core/src/Kokkos_MemoryPool.hpp | 24 +- lib/kokkos/core/src/Kokkos_MinMaxClamp.hpp | 229 ++ lib/kokkos/core/src/Kokkos_NumericTraits.hpp | 99 +- lib/kokkos/core/src/Kokkos_OpenMP.hpp | 7 +- .../core/src/Kokkos_OpenMPTargetSpace.hpp | 13 +- lib/kokkos/core/src/Kokkos_Pair.hpp | 4 +- lib/kokkos/core/src/Kokkos_Parallel.hpp | 27 + .../core/src/Kokkos_Parallel_Reduce.hpp | 855 +++++- .../src/Kokkos_Profiling_ProfileSection.hpp | 19 +- lib/kokkos/core/src/Kokkos_Serial.hpp | 2 +- lib/kokkos/core/src/Kokkos_TaskScheduler.hpp | 10 - lib/kokkos/core/src/Kokkos_Threads.hpp | 28 +- lib/kokkos/core/src/Kokkos_Timer.hpp | 43 +- lib/kokkos/core/src/Kokkos_UniqueToken.hpp | 4 +- lib/kokkos/core/src/Kokkos_View.hpp | 231 +- .../core/src/OpenMP/Kokkos_OpenMP_Exec.cpp | 11 +- .../core/src/OpenMP/Kokkos_OpenMP_Exec.hpp | 100 +- .../src/OpenMP/Kokkos_OpenMP_Parallel.hpp | 2 +- .../OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp | 7 +- .../OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp | 325 ++- .../Kokkos_OpenMPTarget_Parallel.hpp | 77 +- .../OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp | 4 - .../OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp | 24 +- lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp | 11 +- .../core/src/SYCL/Kokkos_SYCL_Abort.hpp | 9 +- .../core/src/SYCL/Kokkos_SYCL_DeepCopy.hpp | 4 +- .../src/SYCL/Kokkos_SYCL_Half_Conversion.hpp | 159 ++ .../src/SYCL/Kokkos_SYCL_Half_Impl_Type.hpp | 67 + .../core/src/SYCL/Kokkos_SYCL_Instance.cpp | 63 +- .../core/src/SYCL/Kokkos_SYCL_Instance.hpp | 139 +- .../src/SYCL/Kokkos_SYCL_Parallel_Range.hpp | 120 +- .../src/SYCL/Kokkos_SYCL_Parallel_Reduce.hpp | 531 +++- .../src/SYCL/Kokkos_SYCL_Parallel_Scan.hpp | 192 +- .../src/SYCL/Kokkos_SYCL_Parallel_Team.hpp | 458 ++-- .../core/src/SYCL/Kokkos_SYCL_Space.cpp | 47 +- lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp | 228 +- .../core/src/SYCL/Kokkos_SYCL_UniqueToken.hpp | 111 +- .../core/src/Threads/Kokkos_ThreadsExec.cpp | 72 +- .../core/src/Threads/Kokkos_ThreadsExec.hpp | 63 +- .../src/Threads/Kokkos_ThreadsExec_base.cpp | 145 +- .../core/src/Threads/Kokkos_ThreadsTeam.hpp | 279 +- .../src/Threads/Kokkos_Threads_Parallel.hpp | 20 + .../core/src/decl/Kokkos_Declare_CUDA.hpp | 2 + .../core/src/decl/Kokkos_Declare_SYCL.hpp | 2 + lib/kokkos/core/src/desul/.clang-format | 1 + lib/kokkos/core/src/desul/atomics/CUDA.hpp | 162 +- lib/kokkos/core/src/desul/atomics/Common.hpp | 2 + .../src/desul/atomics/Compare_Exchange.hpp | 2 + .../desul/atomics/Compare_Exchange_CUDA.hpp | 5 +- .../desul/atomics/Compare_Exchange_MSVC.hpp | 298 +- .../desul/atomics/Compare_Exchange_OpenMP.hpp | 50 +- .../desul/atomics/Compare_Exchange_SYCL.hpp | 203 +- .../atomics/Compare_Exchange_ScopeCaller.hpp | 43 + lib/kokkos/core/src/desul/atomics/Generic.hpp | 258 +- lib/kokkos/core/src/desul/atomics/HIP.hpp | 505 ++-- lib/kokkos/core/src/desul/atomics/Macros.hpp | 28 +- lib/kokkos/core/src/desul/atomics/SYCL.hpp | 213 +- .../src/desul/atomics/SYCLConversions.hpp | 95 +- ...da_cc7_asm_atomic_fetch_op.inc_forceglobal | 18 +- .../cuda_cc7_asm_atomic_fetch_op.inc_generic | 19 +- .../cuda_cc7_asm_atomic_fetch_op.inc_isglobal | 26 +- ...cuda_cc7_asm_atomic_fetch_op.inc_predicate | 34 +- .../core/src/fwd/Kokkos_Fwd_THREADS.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_BitOps.hpp | 16 +- .../src/impl/Kokkos_Command_Line_Parsing.cpp | 133 + .../src/impl/Kokkos_Command_Line_Parsing.hpp | 63 + lib/kokkos/core/src/impl/Kokkos_Core.cpp | 221 +- lib/kokkos/core/src/impl/Kokkos_Error.cpp | 35 +- lib/kokkos/core/src/impl/Kokkos_Error.hpp | 1 + .../core/src/impl/Kokkos_FunctorAdapter.hpp | 15 - lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp | 8 +- .../core/src/impl/Kokkos_HostBarrier.cpp | 2 +- .../core/src/impl/Kokkos_HostBarrier.hpp | 13 +- .../core/src/impl/Kokkos_HostSharedPtr.hpp | 55 +- lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp | 6 +- .../src/impl/Kokkos_HostSpace_deepcopy.cpp | 41 +- .../src/impl/Kokkos_HostSpace_deepcopy.hpp | 10 + .../core/src/impl/Kokkos_HostThreadTeam.hpp | 318 +-- .../core/src/impl/Kokkos_Memory_Fence.hpp | 4 +- .../core/src/impl/Kokkos_NumericTraits.cpp | 60 +- lib/kokkos/core/src/impl/Kokkos_Profiling.cpp | 349 ++- lib/kokkos/core/src/impl/Kokkos_Profiling.hpp | 468 +--- .../src/impl/Kokkos_Profiling_C_Interface.h | 2 +- .../src/impl/Kokkos_Profiling_Interface.hpp | 24 +- .../core/src/impl/Kokkos_SharedAlloc.cpp | 6 +- .../core/src/impl/Kokkos_SharedAlloc.hpp | 152 +- .../src/impl/Kokkos_SharedAlloc_timpl.hpp | 26 +- lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp | 7 +- lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp | 2 +- lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp | 2 +- .../core/src/impl/Kokkos_Tools_Generic.hpp | 493 ++++ lib/kokkos/core/src/impl/Kokkos_Traits.hpp | 25 - lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp | 3 +- lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp | 12 + .../core/src/impl/Kokkos_ViewMapping.hpp | 114 +- .../core/src/impl/Kokkos_ViewTracker.hpp | 38 +- .../core/src/setup/Kokkos_Setup_Cuda.hpp | 3 - .../core/src/setup/Kokkos_Setup_SYCL.hpp | 17 +- .../src/traits/Kokkos_ExecutionSpaceTrait.hpp | 1 + .../src/traits/Kokkos_GraphKernelTrait.hpp | 1 + .../core/src/traits/Kokkos_IndexTypeTrait.hpp | 1 + .../traits/Kokkos_IterationPatternTrait.hpp | 1 + .../src/traits/Kokkos_LaunchBoundsTrait.hpp | 1 + .../traits/Kokkos_OccupancyControlTrait.hpp | 1 + .../core/src/traits/Kokkos_ScheduleTrait.hpp | 1 + .../core/src/traits/Kokkos_Traits_fwd.hpp | 9 + .../traits/Kokkos_WorkItemPropertyTrait.hpp | 1 + .../core/src/traits/Kokkos_WorkTagTrait.hpp | 1 + lib/kokkos/core/unit_test/CMakeLists.txt | 92 +- lib/kokkos/core/unit_test/Makefile | 18 +- lib/kokkos/core/unit_test/TestAggregate.hpp | 10 +- .../core/unit_test/TestAtomicOperations.hpp | 167 ++ .../unit_test/TestAtomicOperations_shared.hpp | 86 + .../TestAtomicOperations_unsignedint.hpp | 8 + .../TestAtomicOperations_unsignedlongint.hpp | 8 + lib/kokkos/core/unit_test/TestAtomicViews.hpp | 36 +- lib/kokkos/core/unit_test/TestCTestDevice.cpp | 37 +- lib/kokkos/core/unit_test/TestComplex.hpp | 15 +- .../core/unit_test/TestDeepCopyAlignment.hpp | 3 +- .../unit_test/TestDefaultDeviceTypeInit.hpp | 22 +- .../core/unit_test/TestHalfConversion.hpp | 40 +- .../core/unit_test/TestHalfOperators.hpp | 446 +-- lib/kokkos/core/unit_test/TestMDRange.hpp | 7 + lib/kokkos/core/unit_test/TestMDRange_g.hpp | 111 + .../unit_test/TestMathematicalConstants.hpp | 151 ++ .../unit_test/TestMathematicalFunctions.hpp | 100 +- .../TestMathematicalSpecialFunctions.hpp | 4 + lib/kokkos/core/unit_test/TestMinMaxClamp.hpp | 333 +++ .../core/unit_test/TestNumericTraits.hpp | 180 ++ lib/kokkos/core/unit_test/TestOther.hpp | 3 + .../core/unit_test/TestPolicyConstruction.hpp | 87 +- lib/kokkos/core/unit_test/TestRealloc.hpp | 164 ++ lib/kokkos/core/unit_test/TestReduce.hpp | 39 +- lib/kokkos/core/unit_test/TestReducers.hpp | 39 +- lib/kokkos/core/unit_test/TestReducers_d.hpp | 46 + lib/kokkos/core/unit_test/TestReducers_e.hpp | 52 + .../unit_test/TestReductions_DeviceView.hpp | 5 + lib/kokkos/core/unit_test/TestSharedAlloc.hpp | 27 +- lib/kokkos/core/unit_test/TestTeam.hpp | 14 +- lib/kokkos/core/unit_test/TestTeamBasic.hpp | 31 + lib/kokkos/core/unit_test/TestTeamScan.hpp | 62 +- .../core/unit_test/TestTeamTeamSize.hpp | 45 +- lib/kokkos/core/unit_test/TestUtilities.hpp | 4 +- lib/kokkos/core/unit_test/TestViewAPI.hpp | 27 +- .../TestViewLayoutStrideAssignment.hpp | 2 + .../core/unit_test/TestViewMapping_a.hpp | 331 +-- .../core/unit_test/TestViewMapping_b.hpp | 20 +- .../unit_test/TestViewMapping_subview.hpp | 26 +- lib/kokkos/core/unit_test/TestViewResize.hpp | 6 + lib/kokkos/core/unit_test/TestViewSubview.hpp | 48 +- .../unit_test/TestWithoutInitializing.hpp | 98 + .../cuda/TestCuda_ReducerViewSizeLimit.cpp | 195 ++ .../default/TestDefaultDeviceTypeViewAPI.cpp | 152 ++ .../headers_self_contained/CMakeLists.txt | 1 + .../hpx/TestHPX_IndependentInstances.cpp | 4 +- ...X_IndependentInstancesDelayedExecution.cpp | 2 +- ...estHPX_IndependentInstancesInstanceIds.cpp | 40 +- .../incremental/Test01_execspace.hpp | 2 +- .../Test04_ParallelFor_RangePolicy.hpp | 1 + .../Test06_ParallelFor_MDRangePolicy.hpp | 3 + .../openmp/TestOpenMP_PartitionMaster.cpp | 2 + .../sycl/TestSYCL_InterOp_Streams.cpp | 5 +- .../unit_test/tools/TestBuiltinTuners.cpp | 5 +- .../core/unit_test/tools/TestCInterface.c | 2 +- .../unit_test/tools/TestEventCorrectness.cpp | 1 - .../unit_test/tools/TestEventCorrectness.hpp | 408 ++- .../core/unit_test/tools/TestIndependence.cpp | 58 + .../unit_test/tools/TestLogicalSpaces.hpp | 1 + .../unit_test/tools/TestProfilingSection.cpp | 143 + .../tools/TestWithoutInitializing.cpp | 77 + .../tools/include/ToolTestingUtilities.hpp | 1305 +++++++++ lib/kokkos/example/CMakeLists.txt | 1 - .../build_cmake_in_tree/CMakeLists.txt | 4 +- .../build_cmake_in_tree/cmake_example.cpp | 2 +- .../build_cmake_installed/CMakeLists.txt | 4 +- .../bar.cpp | 43 + .../CMakeLists.txt | 18 + .../bar.cpp | 46 + .../cmake_example.cpp | 90 + .../foo.f | 4 + lib/kokkos/example/tutorial/CMakeLists.txt | 2 - lib/kokkos/generate_makefile.bash | 8 +- lib/kokkos/gnu_generate_makefile.bash | 6 +- lib/kokkos/master_history.txt | 1 + 380 files changed, 41928 insertions(+), 8786 deletions(-) create mode 100644 lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_BeginEnd.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_Constraints.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_Distance.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_HelperPredicates.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElementOperations.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_ModifyingOperations.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_ModifyingSequenceOperations.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_NonModifyingSequenceOperations.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_Numeric.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_PartitioningOperations.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_RandomAccessIterator.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_ReducerWithArbitraryJoinerNoNeutralElement.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_SortingOperations.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/Kokkos_ValueWrapperForNoNeutralElement.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/modifying_sequence_ops/Kokkos_ModifyingSequenceOperationsSet1.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/modifying_sequence_ops/Kokkos_ModifyingSequenceOperationsSet2.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/numeric/Kokkos_AdjacentDifference.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/numeric/Kokkos_ExclusiveScan.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/numeric/Kokkos_IdentityReferenceUnaryFunctor.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/numeric/Kokkos_InclusiveScan.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/numeric/Kokkos_Reduce.hpp create mode 100644 lib/kokkos/algorithms/src/std_algorithms/numeric/Kokkos_TransformReduce.hpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentDifference.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAdjacentFind.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsAllAnyNoneOf.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCommon.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCommon.hpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCompileOnly.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCopyIf.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCount.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsEqual.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsExclusiveScan.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsFind.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsFindEnd.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsFindFirstOf.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsForEach.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsHelperFunctors.hpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsInclusiveScan.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsIsSorted.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsIsSortedUntil.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsLexicographicalCompare.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsMinMaxElementOps.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsMismatch.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsModOps.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsModSeqOps.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsNumerics.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsPartitionCopy.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsPartitioningOps.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRemove.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRemoveCopy.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRemoveCopyIf.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRemoveIf.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsReplace.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsReplaceCopy.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsReplaceCopyIf.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsReplaceIf.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsReverse.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRotate.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRotateCopy.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsScalarRedVsView.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsSearch.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsSearch_n.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsShiftLeft.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsShiftRight.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformExclusiveScan.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformInclusiveScan.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformUnaryOp.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsUnique.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsUniqueCopy.cpp create mode 100644 lib/kokkos/algorithms/unit_tests/TestStdReducers.cpp create mode 100644 lib/kokkos/benchmarks/bytes_and_flops/bench_double.cpp create mode 100644 lib/kokkos/benchmarks/bytes_and_flops/bench_float.cpp create mode 100644 lib/kokkos/benchmarks/bytes_and_flops/bench_int32_t.cpp create mode 100644 lib/kokkos/benchmarks/bytes_and_flops/bench_int64_t.cpp delete mode 100644 lib/kokkos/cmake/Modules/FindTPLPTHREAD.cmake create mode 100644 lib/kokkos/cmake/Modules/FindTPLTHREADS.cmake create mode 100644 lib/kokkos/containers/unit_tests/TestWithoutInitializing.hpp delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half.hpp create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Conversion.hpp create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Half_Impl_Type.hpp create mode 100644 lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Conversion.hpp create mode 100644 lib/kokkos/core/src/HIP/Kokkos_HIP_Half_Impl_Type.hpp delete mode 100644 lib/kokkos/core/src/HPX/Kokkos_HPX_ChunkedRoundRobinExecutor.hpp create mode 100644 lib/kokkos/core/src/Kokkos_Atomics_Desul_Config.hpp create mode 100644 lib/kokkos/core/src/Kokkos_MathematicalConstants.hpp create mode 100644 lib/kokkos/core/src/Kokkos_MinMaxClamp.hpp create mode 100644 lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Conversion.hpp create mode 100644 lib/kokkos/core/src/SYCL/Kokkos_SYCL_Half_Impl_Type.hpp create mode 100644 lib/kokkos/core/src/desul/atomics/Compare_Exchange_ScopeCaller.hpp create mode 100644 lib/kokkos/core/src/impl/Kokkos_Command_Line_Parsing.cpp create mode 100644 lib/kokkos/core/src/impl/Kokkos_Command_Line_Parsing.hpp create mode 100644 lib/kokkos/core/src/impl/Kokkos_Tools_Generic.hpp create mode 100644 lib/kokkos/core/unit_test/TestAtomicOperations_shared.hpp create mode 100644 lib/kokkos/core/unit_test/TestMDRange_g.hpp create mode 100644 lib/kokkos/core/unit_test/TestMathematicalConstants.hpp create mode 100644 lib/kokkos/core/unit_test/TestMinMaxClamp.hpp create mode 100644 lib/kokkos/core/unit_test/TestRealloc.hpp create mode 100644 lib/kokkos/core/unit_test/TestReducers_e.hpp create mode 100644 lib/kokkos/core/unit_test/TestWithoutInitializing.hpp create mode 100644 lib/kokkos/core/unit_test/cuda/TestCuda_ReducerViewSizeLimit.cpp create mode 100644 lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeViewAPI.cpp create mode 100644 lib/kokkos/core/unit_test/tools/TestIndependence.cpp create mode 100644 lib/kokkos/core/unit_test/tools/TestProfilingSection.cpp create mode 100644 lib/kokkos/core/unit_test/tools/TestWithoutInitializing.cpp create mode 100644 lib/kokkos/core/unit_test/tools/include/ToolTestingUtilities.hpp create mode 100644 lib/kokkos/example/build_cmake_installed_kk_as_language/CMakeLists.txt create mode 100644 lib/kokkos/example/build_cmake_installed_kk_as_language/bar.cpp create mode 100644 lib/kokkos/example/build_cmake_installed_kk_as_language/cmake_example.cpp create mode 100644 lib/kokkos/example/build_cmake_installed_kk_as_language/foo.f diff --git a/lib/kokkos/BUILD.md b/lib/kokkos/BUILD.md index bb1a31f266..114baf99f1 100644 --- a/lib/kokkos/BUILD.md +++ b/lib/kokkos/BUILD.md @@ -119,8 +119,8 @@ Device backends can be enabled by specifying `-DKokkos_ENABLE_X`. * Kokkos_ENABLE_OPENMP * Whether to build OpenMP backend * BOOL Default: OFF -* Kokkos_ENABLE_PTHREAD - * Whether to build Pthread backend +* Kokkos_ENABLE_THREADS + * Whether to build C++ thread backend * BOOL Default: OFF * Kokkos_ENABLE_SERIAL * Whether to build serial backend @@ -178,7 +178,7 @@ Options can be enabled by specifying `-DKokkos_ENABLE_X`. * Whether to print information about which profiling tools gotloaded * BOOL Default: OFF * Kokkos_ENABLE_TESTS - * Whether to build serial backend + * Whether to enable test suite * BOOL Default: OFF ## Other Options diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 2e779791dd..dfbe22edde 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,120 @@ # Change Log +## [3.6.00](https://github.com/kokkos/kokkos/tree/3.6.00) (2022-02-18) +[Full Changelog](https://github.com/kokkos/kokkos/compare/3.5.00...3.6.00) + +### Features: +- Add C++ standard algorithms [\#4315](https://github.com/kokkos/kokkos/pull/4315) +- Implement `fill_random` for `DynRankView` [\#4763](https://github.com/kokkos/kokkos/pull/4763) +- Add `bhalf_t` [\#4543](https://github.com/kokkos/kokkos/pull/4543) [\#4653](https://github.com/kokkos/kokkos/pull/4653) +- Add mathematical constants [\#4519](https://github.com/kokkos/kokkos/pull/4519) +- Allow `Kokkos::{create_mirror*,resize,realloc}` to be used with `WithoutInitializing` [\#4486](https://github.com/kokkos/kokkos/pull/4486) [\#4337](https://github.com/kokkos/kokkos/pull/4337) +- Implement `KOKKOS_IF_ON_{HOST,DEVICE}` macros [\#4660](https://github.com/kokkos/kokkos/pull/4660) +- Allow setting the CMake language for Kokkos [\#4323](https://github.com/kokkos/kokkos/pull/4323) + +#### Perf bug fix +- Desul: Add ScopeCaller [\#4690](https://github.com/kokkos/kokkos/pull/4690) +- Enable Desul atomics by default when using Makefiles [\#4606](https://github.com/kokkos/kokkos/pull/4606) +- Unique token improvement [\#4741](https://github.com/kokkos/kokkos/pull/4741) [\#4748](https://github.com/kokkos/kokkos/pull/4748) + +#### Other improvements: +- Add math function long double overload on the host side [\#4712](https://github.com/kokkos/kokkos/pull/4712) + +### Deprecations: +- Array reductions with pointer return types [\#4756](https://github.com/kokkos/kokkos/pull/4756) +- Deprecate `partition_master`, `validate_partition` [\#4737](https://github.com/kokkos/kokkos/pull/4737) +- Deprecate `Kokkos_ENABLE_PTHREAD` in favor of `Kokkos_ENABLE_THREADS` [\#4619](https://github.com/kokkos/kokkos/pull/4619) ** pair with use std::threads ** +- Deprecate `log2(unsigned) -> int` (removing in next release) [\#4595](https://github.com/kokkos/kokkos/pull/4595) +- Deprecate `Kokkos::Impl::is_view` [\#4592](https://github.com/kokkos/kokkos/pull/4592) +- Deprecate `KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_*` macros and the `ActiveExecutionMemorySpace` alias [\#4668](https://github.com/kokkos/kokkos/issues/4668) + +### Backends and Archs Enhancements: + +#### SYCL: +- Update required SYCL compiler version [\#4749](https://github.com/kokkos/kokkos/pull/4749) +- Cap vector size to kernel maximum for SYCL [\#4704](https://github.com/kokkos/kokkos/pull/4704) +- Improve check for compatibility of vector size and subgroup size in SYCL [\#4579](https://github.com/kokkos/kokkos/pull/4579) +- Provide `chunk_size` for SYCL [\#4635](https://github.com/kokkos/kokkos/pull/4635) +- Use host-pinned memory for SYCL kernel memory [\#4627](https://github.com/kokkos/kokkos/pull/4627) +- Use shuffle-based algorithm for scalar reduction [\#4608](https://github.com/kokkos/kokkos/pull/4608) +- Implement pool of USM IndirectKernelMemory [\#4596](https://github.com/kokkos/kokkos/pull/4596) +- Provide valid default team size for SYCL [\#4481](https://github.com/kokkos/kokkos/pull/4481) + +#### CUDA: +- Add checks for shmem usage in `parallel_reduce` [\#4548](https://github.com/kokkos/kokkos/pull/4548) + +#### HIP: +- Add support for fp16 in the HIP backend [\#4688](https://github.com/kokkos/kokkos/pull/4688) +- Disable multiple kernel instantiations when using HIP (configure with `-DKokkos_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS=ON` to use) [\#4644](https://github.com/kokkos/kokkos/pull/4644) +- Fix HIP scratch use per instance [\#4439](https://github.com/kokkos/kokkos/pull/4439) +- Change allocation header to 256B alignment for AMD VEGA architecture [\#4753](https://github.com/kokkos/kokkos/pull/4753) +- Add generic `KOKKOS_ARCH_VEGA` macro [\#4782](https://github.com/kokkos/kokkos/pull/4782) +- Require ROCm 4.5 [\#4689](https://github.com/kokkos/kokkos/pull/4689) + +### HPX: +- Adapt to HPX 1.7.0 which is now required [\#4241](https://github.com/kokkos/kokkos/pull/4241) + +#### OpenMP: +- Fix thread deduction for OpenMP for `thread_count==0` [\#4541](https://github.com/kokkos/kokkos/pull/4541) + +#### OpenMPTarget: +- Update memory space `size_type` to improve performance (`size_t -> unsigned`) [\#4779](https://github.com/kokkos/kokkos/pull/4779) + +#### Other Improvements: +- Improve NVHPC support [\#4599](https://github.com/kokkos/kokkos/pull/4599) +- Add `Kokkos::Experimental::{min,max,minmax,clamp}` [\#4629](https://github.com/kokkos/kokkos/pull/4629) [\#4506](https://github.com/kokkos/kokkos/pull/4506) +- Use device type as template argument in Containers and Algorithms [\#4724](https://github.com/kokkos/kokkos/pull/4724) [\#4675](https://github.com/kokkos/kokkos/pull/4675) +- Implement `Kokkos::sort` with execution space [\#4490](https://github.com/kokkos/kokkos/pull/4490) +- `Kokkos::resize` always error out for mismatch in runtime rank [\#4681](https://github.com/kokkos/kokkos/pull/4681) +- Print current call stack when calling `Kokkos::abort()` from the host [\#4672](https://github.com/kokkos/kokkos/pull/4672) [\#4671](https://github.com/kokkos/kokkos/pull/4671) +- Detect mismatch of execution spaces in functors [\#4655](https://github.com/kokkos/kokkos/pull/4655) +- Improve view label access on host [\#4647](https://github.com/kokkos/kokkos/pull/4647) +- Error out for `const` scalar return type in reduction [\#4645](https://github.com/kokkos/kokkos/pull/4645) +- Don't allow calling `UnorderdMap::value_at` for a set [\#4639](https://github.com/kokkos/kokkos/pull/4639) +- Add `KOKKOS_COMPILER_NVHPC` macro, disable `quiet_NaN` and `signaling_NaN` [\#4586](https://github.com/kokkos/kokkos/pull/4586) +- Improve performance of `local_deep_copy` [\#4511](https://github.com/kokkos/kokkos/pull/4511) +- Improve performance when sorting integers [\#4464](https://github.com/kokkos/kokkos/pull/4464) +- Add missing numeric traits (`denorm_min`, `reciprocal_overflow_threshold`, `{quiet,silent}_NaN}`) and make them work on cv-qualified types [\#4466](https://github.com/kokkos/kokkos/pull/4466) [\#4415](https://github.com/kokkos/kokkos/pull/4415) [\#4473](https://github.com/kokkos/kokkos/pull/4473) [\#4443](https://github.com/kokkos/kokkos/pull/4443) + +### Implemented enhancements BuildSystem +- Manually compute IntelLLVM compiler version for older CMake versions [\#4760](https://github.com/kokkos/kokkos/pull/4760) +- Add Xptxas without = to `nvcc_wrapper` [\#4646](https://github.com/kokkos/kokkos/pull/4646) +- Use external GoogleTest optionally [\#4563](https://github.com/kokkos/kokkos/pull/4563) +- Silent warnings about multiple optimization flags with `nvcc_wrapper` [\#4502](https://github.com/kokkos/kokkos/pull/4502) +- Use the same flags in Makefile.kokkos for POWER7/8/9 as for CMake [\#4483](https://github.com/kokkos/kokkos/pull/4483) +- Fix support for A64FX architecture [\#4745](https://github.com/kokkos/kokkos/pull/4745) + +### Incompatibilities: +- Drop `KOKKOS_ARCH_HIP` macro when using generated GNU makefiles [\#4786](https://github.com/kokkos/kokkos/pull/4786) +- Remove gcc-toolchain auto add for clang in Makefile.kokkos [\#4762](https://github.com/kokkos/kokkos/pull/4762) + +### Bug Fixes: +- Lock constant memory in Cuda/HIP kernel launch with a mutex (thread safety) [\#4525](https://github.com/kokkos/kokkos/pull/4525) +- Fix overflow for large requested scratch allocation [\#4551](https://github.com/kokkos/kokkos/pull/4551) +- Fix Windows build in mingw [\#4564](https://github.com/kokkos/kokkos/pull/4564) +- Fix `kokkos_launch_compiler`: escape `$` character [\#4769](https://github.com/kokkos/kokkos/pull/4769) [\#4703](https://github.com/kokkos/kokkos/pull/4703) +- Fix math functions with NVCC and GCC 5 as host compiler [\#4733](https://github.com/kokkos/kokkos/pull/4733) +- Fix shared build with Intel19 [\#4725](https://github.com/kokkos/kokkos/pull/4725) +- Do not install empty `desul/src/` directory [\#4714](https://github.com/kokkos/kokkos/pull/4714) +- Fix wrong `device_id` computation in `identifier_from_devid` (Profiling Interface) [\#4694](https://github.com/kokkos/kokkos/pull/4694) +- Fix a bug in CUDA scratch memory pool (abnormally high memory consumption) [\#4673](https://github.com/kokkos/kokkos/pull/4673) +- Remove eval of command args in `hpcbind` [\#4630](https://github.com/kokkos/kokkos/pull/4630) +- SYCL fix to run when no GPU is detected [\#4623](https://github.com/kokkos/kokkos/pull/4623) +- Fix `layout_strides::span` for rank-0 views [\#4605](https://github.com/kokkos/kokkos/pull/4605) +- Fix SYCL atomics for local memory [\#4585](https://github.com/kokkos/kokkos/pull/4585) +- Hotfix `mdrange_large_deep_copy` for SYCL [\#4581](https://github.com/kokkos/kokkos/pull/4581) +- Fix bug when sorting integer using the HIP backend [\#4570](https://github.com/kokkos/kokkos/pull/4570) +- Fix compilation error when using HIP with RDC [\#4553](https://github.com/kokkos/kokkos/pull/4553) +- `DynamicView`: Fix deallocation extent [\#4533](https://github.com/kokkos/kokkos/pull/4533) +- SYCL fix running parallel_reduce with TeamPolicy for large ranges [\#4532](https://github.com/kokkos/kokkos/pull/4532) +- Fix bash syntax error in `nvcc_wrapper` [\#4524](https://github.com/kokkos/kokkos/pull/4524) +- OpenMPTarget `team_policy` reduce fixes for `init/join` reductions [\#4521](https://github.com/kokkos/kokkos/pull/4521) +- Avoid hangs in the Threads backend [\#4499](https://github.com/kokkos/kokkos/pull/4499) +- OpenMPTarget fix reduction bug in `parallel_reduce` for `TeamPolicy` [\#4491](https://github.com/kokkos/kokkos/pull/4491) +- HIP fix scratch space per instance [\#4439](https://github.com/kokkos/kokkos/pull/4439) +- OpenMPTarget fix team scratch allocation [\#4431](https://github.com/kokkos/kokkos/pull/4431) + + ## [3.5.00](https://github.com/kokkos/kokkos/tree/3.5.00) (2021-10-19) [Full Changelog](https://github.com/kokkos/kokkos/compare/3.4.01...3.5.00) diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index 1b6753f983..e1c6893725 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -1,7 +1,7 @@ # Disable in-source builds to prevent source tree corruption. if( "${CMAKE_SOURCE_DIR}" STREQUAL "${CMAKE_BINARY_DIR}" ) - message( FATAL_ERROR "FATAL: In-source builds are not allowed. You should create a separate directory for build files." ) + message( FATAL_ERROR "FATAL: In-source builds are not allowed. You should create a separate directory for build files and delete CMakeCache.txt." ) endif() # We want to determine if options are given with the wrong case @@ -75,7 +75,31 @@ IF(NOT KOKKOS_HAS_TRILINOS) cmake_minimum_required(VERSION 3.16 FATAL_ERROR) set(CMAKE_DISABLE_SOURCE_CHANGES ON) set(CMAKE_DISABLE_IN_SOURCE_BUILD ON) + + # What language are we compiling Kokkos as + # downstream dependencies need to match this! + SET(KOKKOS_COMPILE_LANGUAGE CXX) + # use lower case here since we didn't parse options yet + IF (Kokkos_ENABLE_COMPILE_AS_CMAKE_LANGUAGE) + + # Without this as a language for the package we would get a C++ compiler enabled. + # but we still need a C++ compiler even if we build all our cpp files as CUDA only + # because otherwise the C++ features don't work etc. + # This is just the rather odd way CMake does this, since CUDA doesn't imply C++ even + # though it is a C++ extension ... (but I guess it didn't use to be back in CUDA 4 or 5 + # days. + SET(KOKKOS_INTERNAL_EXTRA_COMPILE_LANGUAGE CXX) + + IF (Kokkos_ENABLE_CUDA) + SET(KOKKOS_COMPILE_LANGUAGE CUDA) + ENDIF() + ENDIF() + IF (Spack_WORKAROUND) + IF (Kokkos_ENABLE_COMPILE_AS_CMAKE_LANGUAGE) + MESSAGE(FATAL_ERROR "Can't currently use Kokkos_ENABLE_COMPILER_AS_CMAKE_LANGUAGE in a spack installation!") + ENDIF() + #if we are explicitly using Spack for development, #nuke the Spack compiler SET(SPACK_CXX $ENV{SPACK_CXX}) @@ -86,7 +110,7 @@ IF(NOT KOKKOS_HAS_TRILINOS) ENDIF() # Always call the project command to define Kokkos_ variables # and to make sure that C++ is an enabled language - PROJECT(Kokkos CXX) + PROJECT(Kokkos ${KOKKOS_COMPILE_LANGUAGE} ${KOKKOS_INTERNAL_EXTRA_COMPILE_LANGUAGE}) IF(NOT HAS_PARENT) IF (NOT CMAKE_BUILD_TYPE) SET(DEFAULT_BUILD_TYPE "RelWithDebInfo") @@ -111,7 +135,7 @@ ENDIF() set(Kokkos_VERSION_MAJOR 3) -set(Kokkos_VERSION_MINOR 5) +set(Kokkos_VERSION_MINOR 6) set(Kokkos_VERSION_PATCH 00) set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}") math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}") @@ -151,6 +175,10 @@ IF(NOT MSVC) GLOBAL_APPEND(KOKKOS_LINK_OPTIONS -DKOKKOS_DEPENDENCE) ENDIF() +IF(Kokkos_ENABLE_TESTS AND NOT KOKKOS_HAS_TRILINOS) + find_package(GTest) +ENDIF() + # Include a set of Kokkos-specific wrapper functions that # will either call raw CMake or TriBITS # These are functions like KOKKOS_INCLUDE_DIRECTORIES @@ -174,10 +202,6 @@ KOKKOS_SETUP_BUILD_ENVIRONMENT() # 7) Export and install targets OPTION(BUILD_SHARED_LIBS "Build shared libraries" OFF) -# Workaround for building position independent code. -IF(BUILD_SHARED_LIBS) - SET(CMAKE_POSITION_INDEPENDENT_CODE ON) -ENDIF() SET(KOKKOS_EXT_LIBRARIES Kokkos::kokkos Kokkos::kokkoscore Kokkos::kokkoscontainers Kokkos::kokkosalgorithms) SET(KOKKOS_INT_LIBRARIES kokkos kokkoscore kokkoscontainers kokkosalgorithms) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 899d6e49a2..aa5f7c98f8 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -11,13 +11,13 @@ CXXFLAGS += $(SHFLAGS) endif KOKKOS_VERSION_MAJOR = 3 -KOKKOS_VERSION_MINOR = 5 +KOKKOS_VERSION_MINOR = 6 KOKKOS_VERSION_PATCH = 00 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc) -# Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Pthread,Serial +# Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial KOKKOS_DEVICES ?= "OpenMP" -#KOKKOS_DEVICES ?= "Pthread" +#KOKKOS_DEVICES ?= "Threads" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX # NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75,Ampere80,Ampere86 @@ -33,8 +33,8 @@ KOKKOS_DEBUG ?= "no" KOKKOS_USE_TPLS ?= "" # Options: c++14,c++1y,c++17,c++1z,c++2a KOKKOS_CXX_STANDARD ?= "c++14" -# Options: aggressive_vectorization,disable_profiling,enable_large_mem_tests,disable_complex_align,disable_deprecated_code,enable_deprecation_warnings,enable_desul_atomics -KOKKOS_OPTIONS ?= "enable_desul_atomics" +# Options: aggressive_vectorization,disable_profiling,enable_large_mem_tests,disable_complex_align,disable_deprecated_code,enable_deprecation_warnings,disable_desul_atomics +KOKKOS_OPTIONS ?= "" KOKKOS_CMAKE ?= "no" KOKKOS_TRIBITS ?= "no" KOKKOS_STANDALONE_CMAKE ?= "no" @@ -93,7 +93,9 @@ KOKKOS_INTERNAL_CUDA_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),enable_lambda) KOKKOS_INTERNAL_CUDA_USE_CONSTEXPR := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),enable_constexpr) KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH := $(call kokkos_has_string,$(KOKKOS_HPX_OPTIONS),enable_async_dispatch) +# deprecated KOKKOS_INTERNAL_ENABLE_DESUL_ATOMICS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_desul_atomics) +KOKKOS_INTERNAL_DISABLE_DESUL_ATOMICS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_desul_atomics) KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_deprecated_code) KOKKOS_INTERNAL_ENABLE_DEPRECATION_WARNINGS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_deprecation_warnings) @@ -101,12 +103,18 @@ KOKKOS_INTERNAL_HIP_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_HIP_OPTIONS), # Check for Kokkos Host Execution Spaces one of which must be on. KOKKOS_INTERNAL_USE_OPENMP := $(call kokkos_has_string,$(subst OpenMPTarget,,$(KOKKOS_DEVICES)),OpenMP) -KOKKOS_INTERNAL_USE_PTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread) +KOKKOS_INTERNAL_USE_THREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Threads) +# deprecated +KOKKOS_INTERNAL_USE_PTHREAD := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread) KOKKOS_INTERNAL_USE_HPX := $(call kokkos_has_string,$(KOKKOS_DEVICES),HPX) KOKKOS_INTERNAL_USE_SERIAL := $(call kokkos_has_string,$(KOKKOS_DEVICES),Serial) +ifeq ($(KOKKOS_INTERNAL_USE_PTHREAD), 1) + KOKKOS_INTERNAL_USE_THREADS := 1 + $(warning Warning: Pthread is deprecated. Use Threads instead! KOKKOS_DEVICES=$(KOKKOS_DEVICES)) +endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) - ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0) + ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 0) ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0) KOKKOS_INTERNAL_USE_SERIAL := 1 endif @@ -126,7 +134,7 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) KOKKOS_DEVICELIST += OpenMP endif -ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) +ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) KOKKOS_DEVICELIST += Threads endif ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) @@ -472,7 +480,7 @@ ifneq ($(KOKKOS_CMAKE), yes) # CXXLDFLAGS is used together with CXXFLAGS in a combined compile/link command KOKKOS_CXXLDFLAGS = -L$(shell pwd) endif -KOKKOS_LINK_FLAGS = +KOKKOS_LINK_FLAGS = KOKKOS_SRC = KOKKOS_HEADERS = @@ -504,7 +512,7 @@ tmp := $(call kokkos_append_header,'$H''endif') tmp := $(call kokkos_append_header,"") tmp := $(call kokkos_append_header,"$H""define KOKKOS_VERSION $(KOKKOS_VERSION)") tmp := $(call kokkos_append_header,"") - + tmp := $(call kokkos_append_header,"/* Execution Spaces */") ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) @@ -531,7 +539,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) tmp := $(call kokkos_append_header,'$H''define KOKKOS_ENABLE_OPENMP') endif -ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) +ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) tmp := $(call kokkos_append_header,"$H""define KOKKOS_ENABLE_THREADS") endif @@ -952,18 +960,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER8), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) else - ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) - KOKKOS_CXXFLAGS += -mcpu=power8 -mtune=power8 - KOKKOS_LDFLAGS += -mcpu=power8 -mtune=power8 - else - ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) - - else - # Assume that this is a really a GNU compiler on P8. - KOKKOS_CXXFLAGS += -mcpu=power8 -mtune=power8 - KOKKOS_LDFLAGS += -mcpu=power8 -mtune=power8 - endif - endif + KOKKOS_CXXFLAGS += -mcpu=power8 -mtune=power8 + KOKKOS_LDFLAGS += -mcpu=power8 -mtune=power8 endif endif @@ -973,18 +971,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER9), 1) ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) else - ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) - KOKKOS_CXXFLAGS += -mcpu=power9 -mtune=power9 - KOKKOS_LDFLAGS += -mcpu=power9 -mtune=power9 - else - ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) - - else - # Assume that this is a really a GNU compiler on P9 - KOKKOS_CXXFLAGS += -mcpu=power9 -mtune=power9 - KOKKOS_LDFLAGS += -mcpu=power9 -mtune=power9 - endif - endif + KOKKOS_CXXFLAGS += -mcpu=power9 -mtune=power9 + KOKKOS_LDFLAGS += -mcpu=power9 -mtune=power9 endif endif @@ -1202,32 +1190,32 @@ endif ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) # Lets start with adding architecture defines ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA900), 1) - tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_HIP 900") tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA900") + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA") KOKKOS_INTERNAL_HIP_ARCH_FLAG := --amdgpu-target=gfx900 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA906), 1) - tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_HIP 906") tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA906") + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA") KOKKOS_INTERNAL_HIP_ARCH_FLAG := --amdgpu-target=gfx906 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA908), 1) - tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_HIP 908") tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA908") + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA") KOKKOS_INTERNAL_HIP_ARCH_FLAG := --amdgpu-target=gfx908 endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA90A), 1) - tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_HIP 90A") tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA90A") + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_VEGA") KOKKOS_INTERNAL_HIP_ARCH_FLAG := --amdgpu-target=gfx90a endif KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/HIP/*.cpp) - ifeq ($(KOKKOS_INTERNAL_ENABLE_DESUL_ATOMICS), 1) + KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/HIP/*.hpp) + ifeq ($(KOKKOS_INTERNAL_DISABLE_DESUL_ATOMICS), 0) KOKKOS_SRC += $(KOKKOS_PATH)/core/src/desul/src/Lock_Array_HIP.cpp endif - KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/HIP/*.hpp) KOKKOS_CXXFLAGS+=$(KOKKOS_INTERNAL_HIP_ARCH_FLAG) KOKKOS_LDFLAGS+=$(KOKKOS_INTERNAL_HIP_ARCH_FLAG) @@ -1285,8 +1273,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_SYCL), 1) KOKKOS_LDFLAGS+=$(KOKKOS_INTERNAL_SYCL_ARCH_FLAG) endif -ifeq ($(KOKKOS_INTERNAL_ENABLE_DESUL_ATOMICS), 1) +ifeq ($(KOKKOS_INTERNAL_DISABLE_DESUL_ATOMICS), 0) tmp := $(call kokkos_append_header,"$H""define KOKKOS_ENABLE_IMPL_DESUL_ATOMICS") +else + ifeq ($(KOKKOS_INTERNAL_ENABLE_DESUL_ATOMICS), 1) + $(error Contradictory Desul atomics options: KOKKOS_OPTIONS=$(KOKKOS_OPTIONS) ) + endif endif KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h 2>&1) @@ -1327,7 +1319,6 @@ ifneq ($(KOKKOS_INTERNAL_NEW_CONFIG), 0) ifeq ($(KOKKOS_INTERNAL_USE_SYCL), 1) tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") - tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_SetupBackend.hpp") endif ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") @@ -1338,7 +1329,7 @@ ifneq ($(KOKKOS_INTERNAL_NEW_CONFIG), 0) tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") endif - ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) + ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_FwdBackend.hpp") tmp := $(call kokkos_append_config_header,"$H""include ","KokkosCore_Config_DeclareBackend.hpp") endif @@ -1367,7 +1358,7 @@ KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.cpp) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cpp) - ifeq ($(KOKKOS_INTERNAL_ENABLE_DESUL_ATOMICS), 1) + ifeq ($(KOKKOS_INTERNAL_DISABLE_DESUL_ATOMICS), 0) KOKKOS_SRC += $(KOKKOS_PATH)/core/src/desul/src/Lock_Array_CUDA.cpp endif KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp) @@ -1419,7 +1410,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) KOKKOS_LINK_FLAGS += $(KOKKOS_INTERNAL_OPENMP_FLAG) endif -ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) +ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.cpp) KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.hpp) KOKKOS_LIBS += -lpthread @@ -1453,14 +1444,6 @@ ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) KOKKOS_TPL_LIBRARY_NAMES += hpx endif -# Explicitly set the GCC Toolchain for Clang. -ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_GCC_PATH = $(shell which g++) - KOKKOS_INTERNAL_GCC_TOOLCHAIN = $(KOKKOS_INTERNAL_GCC_PATH:/bin/g++=) - KOKKOS_CXXFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN) - KOKKOS_LDFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN) -endif - # Don't include Kokkos_HBWSpace.cpp if not using MEMKIND to avoid a link warning. ifneq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1) KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp,$(KOKKOS_SRC)) @@ -1507,7 +1490,7 @@ libkokkos.a: $(KOKKOS_OBJ_LINK) $(KOKKOS_SRC) $(KOKKOS_HEADERS) ar cr libkokkos.a $(KOKKOS_OBJ_LINK) ranlib libkokkos.a -print-cxx-flags: +print-cxx-flags: echo "$(KOKKOS_CXXFLAGS)" KOKKOS_LINK_DEPENDS=libkokkos.a diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index c097e80fec..a9cb12e1b4 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -10,6 +10,8 @@ Kokkos_Stacktrace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_S $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Stacktrace.cpp Kokkos_ExecPolicy.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_ExecPolicy.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_ExecPolicy.cpp +Kokkos_Command_Line_Parsing.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Command_Line_Parsing.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Command_Line_Parsing.cpp Kokkos_HostSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace.cpp Kokkos_hwloc.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_hwloc.cpp @@ -72,7 +74,7 @@ Lock_Array_HIP.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/desul/src/Lock_A $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/desul/src/Lock_Array_HIP.cpp endif -ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) +ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) Kokkos_ThreadsExec_base.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Threads/Kokkos_ThreadsExec_base.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Threads/Kokkos_ThreadsExec_base.cpp Kokkos_ThreadsExec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Threads/Kokkos_ThreadsExec.cpp diff --git a/lib/kokkos/README.md b/lib/kokkos/README.md index 673f462712..f6c500cc1a 100644 --- a/lib/kokkos/README.md +++ b/lib/kokkos/README.md @@ -48,14 +48,14 @@ For specifics see the LICENSE file contained in the repository or distribution. Generally Kokkos should work with all compiler versions newer than the minimum. However as in all sufficiently complex enough code, we have to work around compiler bugs with almost all compilers. So compiler versions we don't test may have issues -we are unaware off. +we are unaware of. * GCC: 5.3.0 * Clang: 4.0.0 * Intel: 17.0.1 * NVCC: 9.2.88 * NVC++: 21.5 -* ROCM: 4.3 +* ROCm: 4.3 * MSVC: 19.29 * IBM XL: 16.1.1 * Fujitsu: 4.5.0 @@ -70,7 +70,7 @@ we are unaware off. * MSVC: 19.29 * ARM/Clang: 20.1 * IBM XL: 16.1.1 -* ROCM: 4.3.0 +* ROCm: 4.3.0 ### Build system: @@ -80,7 +80,7 @@ we are unaware off. Primary tested compiler are passing in release mode with warnings as errors. They also are tested with a comprehensive set of -backend combinations (i.e. OpenMP, Pthreads, Serial, OpenMP+Serial, ...). +backend combinations (i.e. OpenMP, Threads, Serial, OpenMP+Serial, ...). We are using the following set of flags: * GCC: ```` @@ -193,7 +193,7 @@ The main reason is that you may otherwise need many different configurations of Kokkos installed depending on the required compile time features an application needs. For example there is only one default execution space, which means you need different installations to have OpenMP -or Pthreads as the default space. Also for the CUDA backend there are certain +or C++ threads as the default space. Also for the CUDA backend there are certain choices, such as allowing relocatable device code, which must be made at installation time. Building Kokkos inline uses largely the same process as compiling an application against an installed Kokkos library. diff --git a/lib/kokkos/Spack.md b/lib/kokkos/Spack.md index 31a07deb56..79606c259d 100644 --- a/lib/kokkos/Spack.md +++ b/lib/kokkos/Spack.md @@ -24,20 +24,22 @@ By default, Spack doesn't 'see' anything on your system - including things like This can be limited by adding a `packages.yaml` to your `$HOME/.spack` folder that includes CMake (and CUDA, if applicable). For example, your `packages.yaml` file could be: ````yaml packages: - cuda: - modules: - cuda@10.1.243: [cuda/10.1.243] - paths: - cuda@10.1.243: - /opt/local/ppc64le-pwr8-nvidia/cuda/10.1.243 - buildable: false - cmake: - modules: - cmake: [cmake/3.16.8] - paths: - cmake: - /opt/local/ppc64le/cmake/3.16.8 - buildable: false + cuda: + buildable: false + externals: + - prefix: /opt/local/ppc64le-pwr8-nvidia/cuda/10.1.243 + spec: cuda@10.1.243 + - modules: + - cuda/10.1.243 + spec: cuda@10.1.243 + cmake: + buildable: false + externals: + - prefix: /opt/local/ppc64le/cmake/3.16.8 + spec: cmake@3.16.8 + - modules: + - cmake/3.16.8 + spec: cmake@3.16.8 ```` The `modules` entry is only necessary on systems that require loading Modules (i.e. most DOE systems). The `buildable` flag is useful to make sure Spack crashes if there is a path error, diff --git a/lib/kokkos/algorithms/src/CMakeLists.txt b/lib/kokkos/algorithms/src/CMakeLists.txt index cf5564032c..4b60d887f7 100644 --- a/lib/kokkos/algorithms/src/CMakeLists.txt +++ b/lib/kokkos/algorithms/src/CMakeLists.txt @@ -10,6 +10,7 @@ KOKKOS_INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR}) FILE(GLOB ALGO_HEADERS *.hpp) FILE(GLOB ALGO_SOURCES *.cpp) LIST(APPEND ALGO_HEADERS ${CMAKE_CURRENT_BINARY_DIR}/${PACKAGE_NAME}_config.h) +APPEND_GLOB(ALGO_HEADERS ${CMAKE_CURRENT_SOURCE_DIR}/std_algorithms/*.hpp) INSTALL ( DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}/" diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index 46b8ab87fa..59c11afd9a 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -466,6 +466,25 @@ struct rand { }; #endif // defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT +#if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT +template +struct rand { + using bhalf = Kokkos::Experimental::bhalf_t; + KOKKOS_INLINE_FUNCTION + static bhalf max() { return bhalf(1.0); } + KOKKOS_INLINE_FUNCTION + static bhalf draw(Generator& gen) { return bhalf(gen.frand()); } + KOKKOS_INLINE_FUNCTION + static bhalf draw(Generator& gen, const bhalf& range) { + return bhalf(gen.frand(float(range))); + } + KOKKOS_INLINE_FUNCTION + static bhalf draw(Generator& gen, const bhalf& start, const bhalf& end) { + return bhalf(gen.frand(float(start), float(end))); + } +}; +#endif // defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT + template struct rand { KOKKOS_INLINE_FUNCTION @@ -499,7 +518,7 @@ struct rand { }; template -struct rand > { +struct rand> { KOKKOS_INLINE_FUNCTION static Kokkos::complex max() { return Kokkos::complex(1.0, 1.0); @@ -528,7 +547,7 @@ struct rand > { }; template -struct rand > { +struct rand> { KOKKOS_INLINE_FUNCTION static Kokkos::complex max() { return Kokkos::complex(1.0, 1.0); @@ -617,24 +636,23 @@ struct Random_XorShift1024_UseCArrayState : std::false_type {}; #endif -template +template struct Random_UniqueIndex { - using locks_view_type = View; + using locks_view_type = View; KOKKOS_FUNCTION static int get_state_idx(const locks_view_type) { -#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST - const int i = ExecutionSpace::impl_hardware_thread_id(); - return i; -#else - return 0; -#endif + KOKKOS_IF_ON_HOST( + (return DeviceType::execution_space::impl_hardware_thread_id();)) + + KOKKOS_IF_ON_DEVICE((return 0;)) } }; #ifdef KOKKOS_ENABLE_CUDA -template <> -struct Random_UniqueIndex { - using locks_view_type = View; +template +struct Random_UniqueIndex> { + using locks_view_type = + View>; KOKKOS_FUNCTION static int get_state_idx(const locks_view_type& locks_) { #ifdef __CUDA_ARCH__ @@ -660,9 +678,11 @@ struct Random_UniqueIndex { #endif #ifdef KOKKOS_ENABLE_HIP -template <> -struct Random_UniqueIndex { - using locks_view_type = View; +template +struct Random_UniqueIndex< + Kokkos::Device> { + using locks_view_type = + View>; KOKKOS_FUNCTION static int get_state_idx(const locks_view_type& locks_) { #ifdef __HIP_DEVICE_COMPILE__ @@ -688,18 +708,37 @@ struct Random_UniqueIndex { #endif #ifdef KOKKOS_ENABLE_SYCL -template <> -struct Random_UniqueIndex { - using locks_view_type = View; +template +struct Random_UniqueIndex< + Kokkos::Device> { + using locks_view_type = + View>; KOKKOS_FUNCTION static int get_state_idx(const locks_view_type& locks_) { -#ifdef KOKKOS_ARCH_INTEL_GPU - int i = Kokkos::Impl::clock_tic() % locks_.extent(0); -#else - int i = 0; -#endif + auto item = sycl::ext::oneapi::experimental::this_nd_item<3>(); + std::size_t threadIdx[3] = {item.get_local_id(2), item.get_local_id(1), + item.get_local_id(0)}; + std::size_t blockIdx[3] = {item.get_group(2), item.get_group(1), + item.get_group(0)}; + std::size_t blockDim[3] = {item.get_local_range(2), item.get_local_range(1), + item.get_local_range(0)}; + std::size_t gridDim[3] = { + item.get_global_range(2) / item.get_local_range(2), + item.get_global_range(1) / item.get_local_range(1), + item.get_global_range(0) / item.get_local_range(0)}; + const int i_offset = + (threadIdx[0] * blockDim[1] + threadIdx[1]) * blockDim[2] + + threadIdx[2]; + int i = + (((blockIdx[0] * gridDim[1] + blockIdx[1]) * gridDim[2] + blockIdx[2]) * + blockDim[0] * blockDim[1] * blockDim[2] + + i_offset) % + locks_.extent(0); while (Kokkos::atomic_compare_exchange(&locks_(i, 0), 0, 1)) { - i = (i + 1) % static_cast(locks_.extent(0)); + i += blockDim[0] * blockDim[1] * blockDim[2]; + if (i >= static_cast(locks_.extent(0))) { + i = i_offset; + } } return i; } @@ -707,9 +746,12 @@ struct Random_UniqueIndex { #endif #ifdef KOKKOS_ENABLE_OPENMPTARGET -template <> -struct Random_UniqueIndex { - using locks_view_type = View; +template +struct Random_UniqueIndex< + Kokkos::Device> { + using locks_view_type = + View>; KOKKOS_FUNCTION static int get_state_idx(const locks_view_type& locks) { const int team_size = omp_get_num_threads(); @@ -873,10 +915,13 @@ class Random_XorShift64 { template class Random_XorShift64_Pool { + public: + using device_type = typename DeviceType::device_type; + private: - using execution_space = typename DeviceType::execution_space; - using locks_type = View; - using state_data_type = View; + using execution_space = typename device_type::execution_space; + using locks_type = View; + using state_data_type = View; locks_type locks_; state_data_type state_; int num_states_; @@ -884,7 +929,6 @@ class Random_XorShift64_Pool { public: using generator_type = Random_XorShift64; - using device_type = DeviceType; KOKKOS_INLINE_FUNCTION Random_XorShift64_Pool() { @@ -923,8 +967,10 @@ class Random_XorShift64_Pool { state_ = state_data_type("Kokkos::Random_XorShift64::state", num_states_, padding_); - typename state_data_type::HostMirror h_state = create_mirror_view(state_); - typename locks_type::HostMirror h_lock = create_mirror_view(locks_); + typename state_data_type::HostMirror h_state = + Kokkos::create_mirror_view(Kokkos::WithoutInitializing, state_); + typename locks_type::HostMirror h_lock = + Kokkos::create_mirror_view(Kokkos::WithoutInitializing, locks_); // Execute on the HostMirror's default execution space. Random_XorShift64 @@ -947,8 +993,7 @@ class Random_XorShift64_Pool { KOKKOS_INLINE_FUNCTION Random_XorShift64 get_state() const { - const int i = - Impl::Random_UniqueIndex::get_state_idx(locks_); + const int i = Impl::Random_UniqueIndex::get_state_idx(locks_); return Random_XorShift64(state_(i, 0), i); } @@ -1119,11 +1164,14 @@ class Random_XorShift1024 { template class Random_XorShift1024_Pool { + public: + using device_type = typename DeviceType::device_type; + private: - using execution_space = typename DeviceType::execution_space; - using locks_type = View; - using int_view_type = View; - using state_data_type = View; + using execution_space = typename device_type::execution_space; + using locks_type = View; + using int_view_type = View; + using state_data_type = View; locks_type locks_; state_data_type state_; @@ -1135,8 +1183,6 @@ class Random_XorShift1024_Pool { public: using generator_type = Random_XorShift1024; - using device_type = DeviceType; - KOKKOS_INLINE_FUNCTION Random_XorShift1024_Pool() { num_states_ = 0; } @@ -1175,9 +1221,12 @@ class Random_XorShift1024_Pool { state_ = state_data_type("Kokkos::Random_XorShift1024::state", num_states_); p_ = int_view_type("Kokkos::Random_XorShift1024::p", num_states_, padding_); - typename state_data_type::HostMirror h_state = create_mirror_view(state_); - typename locks_type::HostMirror h_lock = create_mirror_view(locks_); - typename int_view_type::HostMirror h_p = create_mirror_view(p_); + typename state_data_type::HostMirror h_state = + Kokkos::create_mirror_view(Kokkos::WithoutInitializing, state_); + typename locks_type::HostMirror h_lock = + Kokkos::create_mirror_view(Kokkos::WithoutInitializing, locks_); + typename int_view_type::HostMirror h_p = + Kokkos::create_mirror_view(Kokkos::WithoutInitializing, p_); // Execute on the HostMirror's default execution space. Random_XorShift64 @@ -1203,8 +1252,7 @@ class Random_XorShift1024_Pool { KOKKOS_INLINE_FUNCTION Random_XorShift1024 get_state() const { - const int i = - Impl::Random_UniqueIndex::get_state_idx(locks_); + const int i = Impl::Random_UniqueIndex::get_state_idx(locks_); return Random_XorShift1024(state_, p_(i, 0), i); }; @@ -1224,265 +1272,34 @@ class Random_XorShift1024_Pool { namespace Impl { -template -struct fill_random_functor_range; template struct fill_random_functor_begin_end; template -struct fill_random_functor_range { +struct fill_random_functor_begin_end { using execution_space = typename ViewType::execution_space; ViewType a; RandomPool rand_pool; - typename ViewType::const_value_type range; + typename ViewType::const_value_type begin, end; using Rand = rand; - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} + fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_, + typename ViewType::const_value_type begin_, + typename ViewType::const_value_type end_) + : a(a_), rand_pool(rand_pool_), begin(begin_), end(end_) {} KOKKOS_INLINE_FUNCTION - void operator()(const IndexType& i) const { + void operator()(IndexType) const { typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) - a(idx) = Rand::draw(gen, range); - } + a() = Rand::draw(gen, begin, end); rand_pool.free_state(gen); } }; -template -struct fill_random_functor_range { - using execution_space = typename ViewType::execution_space; - ViewType a; - RandomPool rand_pool; - typename ViewType::const_value_type range; - - using Rand = rand; - - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} - - KOKKOS_INLINE_FUNCTION - void operator()(IndexType i) const { - typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) { - for (IndexType k = 0; k < static_cast(a.extent(1)); k++) - a(idx, k) = Rand::draw(gen, range); - } - } - rand_pool.free_state(gen); - } -}; - -template -struct fill_random_functor_range { - using execution_space = typename ViewType::execution_space; - ViewType a; - RandomPool rand_pool; - typename ViewType::const_value_type range; - - using Rand = rand; - - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} - - KOKKOS_INLINE_FUNCTION - void operator()(IndexType i) const { - typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) { - for (IndexType k = 0; k < static_cast(a.extent(1)); k++) - for (IndexType l = 0; l < static_cast(a.extent(2)); l++) - a(idx, k, l) = Rand::draw(gen, range); - } - } - rand_pool.free_state(gen); - } -}; - -template -struct fill_random_functor_range { - using execution_space = typename ViewType::execution_space; - ViewType a; - RandomPool rand_pool; - typename ViewType::const_value_type range; - - using Rand = rand; - - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} - - KOKKOS_INLINE_FUNCTION - void operator()(IndexType i) const { - typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) { - for (IndexType k = 0; k < static_cast(a.extent(1)); k++) - for (IndexType l = 0; l < static_cast(a.extent(2)); l++) - for (IndexType m = 0; m < static_cast(a.extent(3)); m++) - a(idx, k, l, m) = Rand::draw(gen, range); - } - } - rand_pool.free_state(gen); - } -}; - -template -struct fill_random_functor_range { - using execution_space = typename ViewType::execution_space; - ViewType a; - RandomPool rand_pool; - typename ViewType::const_value_type range; - - using Rand = rand; - - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} - - KOKKOS_INLINE_FUNCTION - void operator()(IndexType i) const { - typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) { - for (IndexType k = 0; k < static_cast(a.extent(1)); k++) - for (IndexType l = 0; l < static_cast(a.extent(2)); l++) - for (IndexType m = 0; m < static_cast(a.extent(3)); m++) - for (IndexType n = 0; n < static_cast(a.extent(4)); - n++) - a(idx, k, l, m, n) = Rand::draw(gen, range); - } - } - rand_pool.free_state(gen); - } -}; - -template -struct fill_random_functor_range { - using execution_space = typename ViewType::execution_space; - ViewType a; - RandomPool rand_pool; - typename ViewType::const_value_type range; - - using Rand = rand; - - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} - - KOKKOS_INLINE_FUNCTION - void operator()(IndexType i) const { - typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) { - for (IndexType k = 0; k < static_cast(a.extent(1)); k++) - for (IndexType l = 0; l < static_cast(a.extent(2)); l++) - for (IndexType m = 0; m < static_cast(a.extent(3)); m++) - for (IndexType n = 0; n < static_cast(a.extent(4)); - n++) - for (IndexType o = 0; o < static_cast(a.extent(5)); - o++) - a(idx, k, l, m, n, o) = Rand::draw(gen, range); - } - } - rand_pool.free_state(gen); - } -}; - -template -struct fill_random_functor_range { - using execution_space = typename ViewType::execution_space; - ViewType a; - RandomPool rand_pool; - typename ViewType::const_value_type range; - - using Rand = rand; - - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} - - KOKKOS_INLINE_FUNCTION - void operator()(IndexType i) const { - typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) { - for (IndexType k = 0; k < static_cast(a.extent(1)); k++) - for (IndexType l = 0; l < static_cast(a.extent(2)); l++) - for (IndexType m = 0; m < static_cast(a.extent(3)); m++) - for (IndexType n = 0; n < static_cast(a.extent(4)); - n++) - for (IndexType o = 0; o < static_cast(a.extent(5)); - o++) - for (IndexType p = 0; p < static_cast(a.extent(6)); - p++) - a(idx, k, l, m, n, o, p) = Rand::draw(gen, range); - } - } - rand_pool.free_state(gen); - } -}; - -template -struct fill_random_functor_range { - using execution_space = typename ViewType::execution_space; - ViewType a; - RandomPool rand_pool; - typename ViewType::const_value_type range; - - using Rand = rand; - - fill_random_functor_range(ViewType a_, RandomPool rand_pool_, - typename ViewType::const_value_type range_) - : a(a_), rand_pool(rand_pool_), range(range_) {} - - KOKKOS_INLINE_FUNCTION - void operator()(IndexType i) const { - typename RandomPool::generator_type gen = rand_pool.get_state(); - for (IndexType j = 0; j < loops; j++) { - const IndexType idx = i * loops + j; - if (idx < static_cast(a.extent(0))) { - for (IndexType k = 0; k < static_cast(a.extent(1)); k++) - for (IndexType l = 0; l < static_cast(a.extent(2)); l++) - for (IndexType m = 0; m < static_cast(a.extent(3)); m++) - for (IndexType n = 0; n < static_cast(a.extent(4)); - n++) - for (IndexType o = 0; o < static_cast(a.extent(5)); - o++) - for (IndexType p = 0; p < static_cast(a.extent(6)); - p++) - for (IndexType q = 0; - q < static_cast(a.extent(7)); q++) - a(idx, k, l, m, n, o, p, q) = Rand::draw(gen, range); - } - } - rand_pool.free_state(gen); - } -}; template struct fill_random_functor_begin_end { @@ -1752,19 +1569,6 @@ struct fill_random_functor_begin_end -void fill_random(ViewType a, RandomPool g, - typename ViewType::const_value_type range) { - int64_t LDA = a.extent(0); - if (LDA > 0) - parallel_for("Kokkos::fill_random", (LDA + 127) / 128, - Impl::fill_random_functor_range( - a, g, range)); -} - template void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type begin, @@ -1776,6 +1580,23 @@ void fill_random(ViewType a, RandomPool g, ViewType::Rank, IndexType>( a, g, begin, end)); } + +} // namespace Impl + +template +void fill_random(ViewType a, RandomPool g, + typename ViewType::const_value_type begin, + typename ViewType::const_value_type end) { + Impl::apply_to_view_of_static_rank( + [&](auto dst) { Kokkos::Impl::fill_random(dst, g, begin, end); }, a); +} + +template +void fill_random(ViewType a, RandomPool g, + typename ViewType::const_value_type range) { + fill_random(a, g, 0, range); +} + } // namespace Kokkos #endif diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp index 9c2e8b978b..cde5e6857e 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp @@ -437,16 +437,41 @@ struct BinOp1D { BinOp1D(int max_bins__, typename KeyViewType::const_value_type min, typename KeyViewType::const_value_type max) : max_bins_(max_bins__ + 1), - mul_(1.0 * max_bins__ / (max - min)), + // Cast to int64_t to avoid possible overflow when using integer + mul_(std::is_integral::value + ? 1.0 * max_bins__ / (int64_t(max) - int64_t(min)) + : 1.0 * max_bins__ / (max - min)), range_(max - min), - min_(min) {} + min_(min) { + // For integral types the number of bins may be larger than the range + // in which case we can exactly have one unique value per bin + // and then don't need to sort bins. + if (std::is_integral::value && + static_cast(range_) <= static_cast(max_bins__)) { + mul_ = 1.; + } + } // Determine bin index from key value - template + template < + class ViewType, + std::enable_if_t::value, + bool> = true> KOKKOS_INLINE_FUNCTION int bin(ViewType& keys, const int& i) const { return int(mul_ * (keys(i) - min_)); } + // Determine bin index from key value + template < + class ViewType, + std::enable_if_t::value, + bool> = true> + KOKKOS_INLINE_FUNCTION int bin(ViewType& keys, const int& i) const { + // The cast to int64_t is necessary because otherwise HIP returns the wrong + // result. + return int(mul_ * (int64_t(keys(i)) - int64_t(min_))); + } + // Return maximum bin index + 1 KOKKOS_INLINE_FUNCTION int max_bins() const { return max_bins_; } @@ -564,8 +589,26 @@ std::enable_if_t::value> sort( exec, 0, view.extent(0)), Impl::min_max_functor(view), reducer); if (result.min_val == result.max_val) return; + // For integral types the number of bins may be larger than the range + // in which case we can exactly have one unique value per bin + // and then don't need to sort bins. + bool sort_in_bins = true; + // TODO: figure out better max_bins then this ... + int64_t max_bins = view.extent(0) / 2; + if (std::is_integral::value) { + // Cast to int64_t to avoid possible overflow when using integer + int64_t const max_val = result.max_val; + int64_t const min_val = result.min_val; + // using 10M as the cutoff for special behavior (roughly 40MB for the count + // array) + if ((max_val - min_val) < 10000000) { + max_bins = max_val - min_val + 1; + sort_in_bins = false; + } + } + BinSort bin_sort( - view, CompType(view.extent(0) / 2, result.min_val, result.max_val), true); + view, CompType(max_bins, result.min_val, result.max_val), sort_in_bins); bin_sort.create_permute_vector(exec); bin_sort.sort(exec, view); } diff --git a/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp b/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp new file mode 100644 index 0000000000..2e3babbcf0 --- /dev/null +++ b/lib/kokkos/algorithms/src/Kokkos_StdAlgorithms.hpp @@ -0,0 +1,102 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_STD_ALGORITHMS_HPP +#define KOKKOS_STD_ALGORITHMS_HPP + +/// \file Kokkos_StdAlgorithms.hpp +/// \brief Kokkos counterparts for Standard C++ Library algorithms + +#include +#include +#include + +// distance +#include + +// move, swap, iter_swap +#include "std_algorithms/Kokkos_ModifyingOperations.hpp" + +// find, find_if, find_if_not +// for_each, for_each_n +// mismatch +// equal +// count_if, count +// all_of, any_of, none_of +// adjacent_find +// lexicographical_compare +// search, search_n +// find_first_of, find_end +#include + +// replace, replace_copy_if, replace_copy, replace_if +// copy, copy_n, copy_backward, copy_if +// fill, fill_n +// transform +// generate, generate_n +// reverse, reverse_copy +// move, move_backward +// swap_ranges +// unique, unique_copy +// rotate, rotate_copy +// remove, remove_if, remove_copy, remove_copy_if +// shift_left, shift_right +#include + +// is_sorted_until, is_sorted +#include + +// min_element, max_element, minmax_element +#include + +// is_partitioned, partition_copy, partition_point +#include + +// adjacent_difference +// reduce, transform_reduce +// exclusive_scan, transform_exclusive_scan +// inclusive_scan, transform_inclusive_scan +#include + +#endif diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_BeginEnd.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_BeginEnd.hpp new file mode 100644 index 0000000000..beb53fdd70 --- /dev/null +++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_BeginEnd.hpp @@ -0,0 +1,105 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_BEGIN_END_HPP +#define KOKKOS_BEGIN_END_HPP + +#include +#include "Kokkos_RandomAccessIterator.hpp" +#include "Kokkos_Constraints.hpp" + +/// \file Kokkos_BeginEnd.hpp +/// \brief Kokkos begin, end, cbegin, cend + +namespace Kokkos { +namespace Experimental { + +template +KOKKOS_INLINE_FUNCTION auto begin( + const Kokkos::View& v) { + Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v); + + using it_t = + Impl::RandomAccessIterator>; + return it_t(v); +} + +template +KOKKOS_INLINE_FUNCTION auto end( + const Kokkos::View& v) { + Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v); + + using it_t = + Impl::RandomAccessIterator>; + return it_t(v, v.extent(0)); +} + +template +KOKKOS_INLINE_FUNCTION auto cbegin( + const Kokkos::View& v) { + Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v); + + using ViewConstType = + typename Kokkos::View::const_type; + const ViewConstType cv = v; + using it_t = Impl::RandomAccessIterator; + return it_t(cv); +} + +template +KOKKOS_INLINE_FUNCTION auto cend( + const Kokkos::View& v) { + Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v); + + using ViewConstType = + typename Kokkos::View::const_type; + const ViewConstType cv = v; + using it_t = Impl::RandomAccessIterator; + return it_t(cv, cv.extent(0)); +} + +} // namespace Experimental +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Constraints.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Constraints.hpp new file mode 100644 index 0000000000..ec54cd1900 --- /dev/null +++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Constraints.hpp @@ -0,0 +1,237 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_STD_ALGORITHMS_CONSTRAINTS_HPP_ +#define KOKKOS_STD_ALGORITHMS_CONSTRAINTS_HPP_ + +#include +#include + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +template +struct is_admissible_to_kokkos_std_algorithms : std::false_type {}; + +template +struct is_admissible_to_kokkos_std_algorithms< + T, std::enable_if_t< ::Kokkos::is_view::value && T::rank == 1 && + (std::is_same::value || + std::is_same::value || + std::is_same::value)> > + : std::true_type {}; + +template +KOKKOS_INLINE_FUNCTION constexpr void +static_assert_is_admissible_to_kokkos_std_algorithms( + const ViewType& /* view */) { + static_assert(is_admissible_to_kokkos_std_algorithms::value, + "Currently, Kokkos standard algorithms only accept 1D Views."); +} + +// +// is_iterator +// +template +using iterator_category_t = typename T::iterator_category; + +template +using is_iterator = Kokkos::is_detected; + +// +// are_iterators +// +template +struct are_iterators; + +template +struct are_iterators { + static constexpr bool value = is_iterator::value; +}; + +template +struct are_iterators { + static constexpr bool value = + are_iterators::value && are_iterators::value; +}; + +// +// are_random_access_iterators +// +template +struct are_random_access_iterators; + +template +struct are_random_access_iterators { + static constexpr bool value = + is_iterator::value && + std::is_base_of::value; +}; + +template +struct are_random_access_iterators { + static constexpr bool value = are_random_access_iterators::value && + are_random_access_iterators::value; +}; + +// +// iterators_are_accessible_from +// +template +struct iterators_are_accessible_from; + +template +struct iterators_are_accessible_from { + using view_type = typename IteratorType::view_type; + static constexpr bool value = + SpaceAccessibility::accessible; +}; + +template +struct iterators_are_accessible_from { + static constexpr bool value = + iterators_are_accessible_from::value && + iterators_are_accessible_from::value; +}; + +template +KOKKOS_INLINE_FUNCTION constexpr void +static_assert_random_access_and_accessible(const ExecutionSpace& /* ex */, + IteratorTypes... /* iterators */) { + static_assert( + are_random_access_iterators::value, + "Currently, Kokkos standard algorithms require random access iterators."); + static_assert( + iterators_are_accessible_from::value, + "Incompatible view/iterator and execution space"); +} + +// +// have matching difference_type +// +template +struct iterators_have_matching_difference_type; + +template +struct iterators_have_matching_difference_type { + static constexpr bool value = true; +}; + +template +struct iterators_have_matching_difference_type { + static constexpr bool value = + std::is_same::value; +}; + +template +struct iterators_have_matching_difference_type { + static constexpr bool value = + iterators_have_matching_difference_type::value && + iterators_have_matching_difference_type::value; +}; + +template +KOKKOS_INLINE_FUNCTION constexpr void +static_assert_iterators_have_matching_difference_type(IteratorType1 /* it1 */, + IteratorType2 /* it2 */) { + static_assert(iterators_have_matching_difference_type::value, + "Iterators do not have matching difference_type"); +} + +template +KOKKOS_INLINE_FUNCTION constexpr void +static_assert_iterators_have_matching_difference_type(IteratorType1 it1, + IteratorType2 it2, + IteratorType3 it3) { + static_assert_iterators_have_matching_difference_type(it1, it2); + static_assert_iterators_have_matching_difference_type(it2, it3); +} + +// +// not_openmptarget +// +template +struct not_openmptarget { +#ifndef KOKKOS_ENABLE_OPENMPTARGET + static constexpr bool value = true; +#else + static constexpr bool value = + !std::is_same, + ::Kokkos::Experimental::OpenMPTarget>::value; +#endif +}; + +template +KOKKOS_INLINE_FUNCTION constexpr void static_assert_is_not_openmptarget( + const ExecutionSpace&) { + static_assert(not_openmptarget::value, + "Currently, Kokkos standard algorithms do not support custom " + "comparators in OpenMPTarget"); +} + +// +// valid range +// +template +void expect_valid_range(IteratorType first, IteratorType last) { + // this is a no-op for release + KOKKOS_EXPECTS(last >= first); + // avoid compiler complaining when KOKKOS_EXPECTS is no-op + (void)first; + (void)last; +} + +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Distance.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Distance.hpp new file mode 100644 index 0000000000..ced4370472 --- /dev/null +++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_Distance.hpp @@ -0,0 +1,69 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_STD_ALGORITHMS_DISTANCE_HPP +#define KOKKOS_STD_ALGORITHMS_DISTANCE_HPP + +#include "Kokkos_Constraints.hpp" +#include "Kokkos_RandomAccessIterator.hpp" + +namespace Kokkos { +namespace Experimental { + +template +KOKKOS_INLINE_FUNCTION constexpr typename IteratorType::difference_type +distance(IteratorType first, IteratorType last) { + static_assert( + ::Kokkos::Experimental::Impl::are_random_access_iterators< + IteratorType>::value, + "Kokkos::Experimental::distance: only implemented for random access " + "iterators."); + + return last - first; +} + +} // namespace Experimental +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_HelperPredicates.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_HelperPredicates.hpp new file mode 100644 index 0000000000..18d5dadd53 --- /dev/null +++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_HelperPredicates.hpp @@ -0,0 +1,120 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_STD_HELPER_PREDICATES_HPP +#define KOKKOS_STD_HELPER_PREDICATES_HPP + +#include + +// naming convetion: +// StdAlgoSomeExpressiveNameUnaryPredicate +// StdAlgoSomeExpressiveNameBinaryPredicate + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +// ------------------ +// UNARY PREDICATES +// ------------------ +template +struct StdAlgoEqualsValUnaryPredicate { + T m_value; + + KOKKOS_FUNCTION + constexpr bool operator()(const T& val) const { return val == m_value; } + + KOKKOS_FUNCTION + constexpr explicit StdAlgoEqualsValUnaryPredicate(const T& _value) + : m_value(_value) {} +}; + +template +struct StdAlgoNotEqualsValUnaryPredicate { + T m_value; + + KOKKOS_FUNCTION + constexpr bool operator()(const T& val) const { return !(val == m_value); } + + KOKKOS_FUNCTION + constexpr explicit StdAlgoNotEqualsValUnaryPredicate(const T& _value) + : m_value(_value) {} +}; + +template +struct StdAlgoNegateUnaryPredicateWrapper { + PredicateType m_pred; + + KOKKOS_FUNCTION + constexpr bool operator()(const ValueType& val) const { return !m_pred(val); } + + KOKKOS_FUNCTION + constexpr explicit StdAlgoNegateUnaryPredicateWrapper( + const PredicateType& pred) + : m_pred(pred) {} +}; + +// ------------------ +// BINARY PREDICATES +// ------------------ +template +struct StdAlgoEqualBinaryPredicate { + KOKKOS_FUNCTION + constexpr bool operator()(const ValueType1& a, const ValueType2& b) const { + return a == b; + } +}; + +template +struct StdAlgoLessThanBinaryPredicate { + KOKKOS_FUNCTION + constexpr bool operator()(const ValueType1& a, const ValueType2& b) const { + return a < b; + } +}; + +} // namespace Impl +} // namespace Experimental +} // namespace Kokkos +#endif diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElementOperations.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElementOperations.hpp new file mode 100644 index 0000000000..aa8f5ba376 --- /dev/null +++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_MinMaxElementOperations.hpp @@ -0,0 +1,409 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 3.0 +// Copyright (2020) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY NTESS "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL NTESS OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_STD_MIN_MAX_ELEMENT_OPERATIONS_HPP +#define KOKKOS_STD_MIN_MAX_ELEMENT_OPERATIONS_HPP + +#include +#include "Kokkos_BeginEnd.hpp" +#include "Kokkos_Constraints.hpp" +#include "Kokkos_Distance.hpp" +#include "Kokkos_ModifyingOperations.hpp" + +namespace Kokkos { +namespace Experimental { +namespace Impl { + +template +struct StdMinOrMaxElemFunctor { + using index_type = typename IteratorType::difference_type; + using red_value_type = typename ReducerType::value_type; + + IteratorType m_first; + ReducerType m_reducer; + + KOKKOS_FUNCTION + void operator()(const index_type i, red_value_type& red_value) const { + m_reducer.join(red_value, red_value_type{m_first[i], i}); + } + + KOKKOS_FUNCTION + StdMinOrMaxElemFunctor(IteratorType first, ReducerType reducer) + : m_first(std::move(first)), m_reducer(std::move(reducer)) {} +}; + +template +struct StdMinMaxElemFunctor { + using index_type = typename IteratorType::difference_type; + using red_value_type = typename ReducerType::value_type; + IteratorType m_first; + ReducerType m_reducer; + + KOKKOS_FUNCTION + void operator()(const index_type i, red_value_type& red_value) const { + const auto& my_value = m_first[i]; + m_reducer.join(red_value, red_value_type{my_value, my_value, i, i}); + } + + KOKKOS_FUNCTION + StdMinMaxElemFunctor(IteratorType first, ReducerType reducer) + : m_first(std::move(first)), m_reducer(std::move(reducer)) {} +}; + +// ------------------------------------------ +// min_or_max_element_impl +// ------------------------------------------ +template