/* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** * * This file is part of the USER-SMD package for LAMMPS. * Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de * Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI, * Eckerstrasse 4, D-79104 Freiburg i.Br, Germany. * * This file is based on the FixShearHistory class. * * ----------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- 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 "lattice.h" #include "mpi.h" #include "string.h" #include "stdio.h" #include "fix_smd_tlsph_reference_configuration.h" #include "atom.h" #include "comm.h" #include "neighbor.h" #include "neigh_list.h" #include "force.h" #include "pair.h" #include "update.h" #include "modify.h" #include "memory.h" #include "error.h" #include "domain.h" #include #include "smd_kernels.h" #include "smd_math.h" using namespace Eigen; using namespace LAMMPS_NS; using namespace FixConst; using namespace SMD_Kernels; using namespace std; using namespace SMD_Math; #define DELTA 16384 #define INSERT_PREDEFINED_CRACKS false /* ---------------------------------------------------------------------- */ FixSMD_TLSPH_ReferenceConfiguration::FixSMD_TLSPH_ReferenceConfiguration(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (atom->map_style == 0) error->all(FLERR, "Pair tlsph with partner list requires an atom map, see atom_modify"); maxpartner = 1; npartner = NULL; partner = NULL; wfd_list = NULL; wf_list = NULL; energy_per_bond = NULL; degradation_ij = NULL; grow_arrays(atom->nmax); atom->add_callback(0); // initialize npartner to 0 so neighbor list creation is OK the 1st time int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { npartner[i] = 0; } comm_forward = 14; updateFlag = 1; } /* ---------------------------------------------------------------------- */ FixSMD_TLSPH_ReferenceConfiguration::~FixSMD_TLSPH_ReferenceConfiguration() { // unregister this fix so atom class doesn't invoke it any more atom->delete_callback(id, 0); // delete locally stored arrays memory->destroy(npartner); memory->destroy(partner); memory->destroy(wfd_list); memory->destroy(wf_list); memory->destroy(degradation_ij); memory->destroy(energy_per_bond); } /* ---------------------------------------------------------------------- */ int FixSMD_TLSPH_ReferenceConfiguration::setmask() { int mask = 0; mask |= PRE_EXCHANGE; return mask; } /* ---------------------------------------------------------------------- */ void FixSMD_TLSPH_ReferenceConfiguration::init() { if (atom->tag_enable == 0) error->all(FLERR, "Pair style tlsph requires atoms have IDs"); } /* ---------------------------------------------------------------------- */ void FixSMD_TLSPH_ReferenceConfiguration::pre_exchange() { //return; //printf("in FixSMD_TLSPH_ReferenceConfiguration::pre_exchange()\n"); double **defgrad = atom->smd_data_9; double *radius = atom->radius; double *rho = atom->rho; double *vfrac = atom->vfrac; double **x = atom->x; double **x0 = atom->x0; double *rmass = atom->rmass; int nlocal = atom->nlocal; int i, itmp; int *mask = atom->mask; if (igroup == atom->firstgroup) { nlocal = atom->nfirst; } int *updateFlag_ptr = (int *) force->pair->extract("smd/tlsph/updateFlag_ptr", itmp); if (updateFlag_ptr == NULL) { error->one(FLERR, "fix FixSMD_TLSPH_ReferenceConfiguration failed to access updateFlag pointer. Check if a pair style exist which calculates this quantity."); } int *nn = (int *) force->pair->extract("smd/tlsph/numNeighsRefConfig_ptr", itmp); if (nn == NULL) { error->all(FLERR, "FixSMDIntegrateTlsph::updateReferenceConfiguration() failed to access numNeighsRefConfig_ptr array"); } // sum all update flag across processors MPI_Allreduce(updateFlag_ptr, &updateFlag, 1, MPI_INT, MPI_MAX, world); if (updateFlag > 0) { if (comm->me == 0) { printf("**** updating ref config at step: %ld\n", update->ntimestep); } for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { // re-set x0 coordinates x0[i][0] = x[i][0]; x0[i][1] = x[i][1]; x0[i][2] = x[i][2]; // re-set deformation gradient defgrad[i][0] = 1.0; defgrad[i][1] = 0.0; defgrad[i][2] = 0.0; defgrad[i][3] = 0.0; defgrad[i][4] = 1.0; defgrad[i][5] = 0.0; defgrad[i][6] = 0.0; defgrad[i][7] = 0.0; defgrad[i][8] = 1.0; /* * Adjust particle volume as the reference configuration is changed. * We safeguard against excessive deformations by limiting the adjustment range * to the intervale J \in [0.9..1.1] */ vfrac[i] = rmass[i] / rho[i]; // if (nn[i] < 15) { radius[i] *= 1.2; } // else //{ // radius[i] *= pow(J, 1.0 / domain->dimension); //} } } // update of reference config could have changed x0, vfrac, radius // communicate these quantities now to ghosts: x0, vfrac, radius comm->forward_comm_fix(this); setup(0); } } /* ---------------------------------------------------------------------- copy partner info from neighbor lists to atom arrays so can be migrated or stored with atoms ------------------------------------------------------------------------- */ void FixSMD_TLSPH_ReferenceConfiguration::setup(int vflag) { int i, j, ii, jj, n, inum, jnum; int *ilist, *jlist, *numneigh, **firstneigh; double r, h, wf, wfd; Vector3d dx; if (updateFlag == 0) return; int nlocal = atom->nlocal; nmax = atom->nmax; grow_arrays(nmax); // 1st loop over neighbor list // calculate npartner for each owned atom // nlocal_neigh = nlocal when neigh list was built, may be smaller than nlocal double **x0 = atom->x; double *radius = atom->radius; int *mask = atom->mask; tagint *tag = atom->tag; NeighList *list = pair->list; inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; // zero npartner for all current atoms for (i = 0; i < nlocal; i++) npartner[i] = 0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; jlist = firstneigh[i]; jnum = numneigh[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; if (INSERT_PREDEFINED_CRACKS) { if (!crack_exclude(i, j)) continue; } dx(0) = x0[i][0] - x0[j][0]; dx(1) = x0[i][1] - x0[j][1]; dx(2) = x0[i][2] - x0[j][2]; r = dx.norm(); h = radius[i] + radius[j]; if (r <= h) { npartner[i]++; if (j < nlocal) { npartner[j]++; } } } } maxpartner = 0; for (i = 0; i < nlocal; i++) maxpartner = MAX(maxpartner, npartner[i]); int maxall; MPI_Allreduce(&maxpartner, &maxall, 1, MPI_INT, MPI_MAX, world); maxpartner = maxall; grow_arrays(nmax); for (i = 0; i < nlocal; i++) { npartner[i] = 0; for (jj = 0; jj < maxpartner; jj++) { wfd_list[i][jj] = 0.0; wf_list[i][jj] = 0.0; degradation_ij[i][jj] = 0.0; energy_per_bond[i][jj] = 0.0; } } for (ii = 0; ii < inum; ii++) { i = ilist[ii]; jlist = firstneigh[i]; jnum = numneigh[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; dx(0) = x0[i][0] - x0[j][0]; dx(1) = x0[i][1] - x0[j][1]; dx(2) = x0[i][2] - x0[j][2]; r = dx.norm(); h = radius[i] + radius[j]; if (INSERT_PREDEFINED_CRACKS) { if (!crack_exclude(i, j)) continue; } if (r < h) { spiky_kernel_and_derivative(h, r, domain->dimension, wf, wfd); partner[i][npartner[i]] = tag[j]; wfd_list[i][npartner[i]] = wfd; wf_list[i][npartner[i]] = wf; npartner[i]++; if (j < nlocal) { partner[j][npartner[j]] = tag[i]; wfd_list[j][npartner[j]] = wfd; wf_list[j][npartner[j]] = wf; npartner[j]++; } } } } // count number of particles for which this group is active // bond statistics if (update->ntimestep > -1) { n = 0; int count = 0; for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { n += npartner[i]; count += 1; } } int nall, countall; MPI_Allreduce(&n, &nall, 1, MPI_INT, MPI_SUM, world); MPI_Allreduce(&count, &countall, 1, MPI_INT, MPI_SUM, world); if (countall < 1) countall = 1; if (comm->me == 0) { if (screen) { printf("\n>>========>>========>>========>>========>>========>>========>>========>>========\n"); fprintf(screen, "TLSPH neighbors:\n"); fprintf(screen, " max # of neighbors for a single particle = %d\n", maxpartner); fprintf(screen, " average # of neighbors/particle in group tlsph = %g\n", (double) nall / countall); printf(">>========>>========>>========>>========>>========>>========>>========>>========\n\n"); } if (logfile) { fprintf(logfile, "\nTLSPH neighbors:\n"); fprintf(logfile, " max # of neighbors for a single particle = %d\n", maxpartner); fprintf(logfile, " average # of neighbors/particle in group tlsph = %g\n", (double) nall / countall); } } } updateFlag = 0; // set update flag to zero after the update } /* ---------------------------------------------------------------------- memory usage of local atom-based arrays ------------------------------------------------------------------------- */ double FixSMD_TLSPH_ReferenceConfiguration::memory_usage() { int nmax = atom->nmax; int bytes = nmax * sizeof(int); bytes += nmax * maxpartner * sizeof(tagint); // partner array bytes += nmax * maxpartner * sizeof(float); // wf_list bytes += nmax * maxpartner * sizeof(float); // wfd_list bytes += nmax * maxpartner * sizeof(float); // damage_per_interaction array bytes += nmax * sizeof(int); // npartner array return bytes; } /* ---------------------------------------------------------------------- allocate local atom-based arrays ------------------------------------------------------------------------- */ void FixSMD_TLSPH_ReferenceConfiguration::grow_arrays(int nmax) { //printf("in FixSMD_TLSPH_ReferenceConfiguration::grow_arrays\n"); memory->grow(npartner, nmax, "tlsph_refconfig_neigh:npartner"); memory->grow(partner, nmax, maxpartner, "tlsph_refconfig_neigh:partner"); memory->grow(wfd_list, nmax, maxpartner, "tlsph_refconfig_neigh:wfd"); memory->grow(wf_list, nmax, maxpartner, "tlsph_refconfig_neigh:wf"); memory->grow(degradation_ij, nmax, maxpartner, "tlsph_refconfig_neigh:degradation_ij"); memory->grow(energy_per_bond, nmax, maxpartner, "tlsph_refconfig_neigh:damage_onset_strain"); } /* ---------------------------------------------------------------------- copy values within local atom-based arrays ------------------------------------------------------------------------- */ void FixSMD_TLSPH_ReferenceConfiguration::copy_arrays(int i, int j, int delflag) { npartner[j] = npartner[i]; for (int m = 0; m < npartner[j]; m++) { partner[j][m] = partner[i][m]; wfd_list[j][m] = wfd_list[i][m]; wf_list[j][m] = wf_list[i][m]; degradation_ij[j][m] = degradation_ij[i][m]; energy_per_bond[j][m] = energy_per_bond[i][m]; } } /* ---------------------------------------------------------------------- pack values in local atom-based arrays for exchange with another proc ------------------------------------------------------------------------- */ int FixSMD_TLSPH_ReferenceConfiguration::pack_exchange(int i, double *buf) { // NOTE: how do I know comm buf is big enough if extreme # of touching neighs // Comm::BUFEXTRA may need to be increased //printf("pack_exchange ...\n"); int m = 0; buf[m++] = npartner[i]; for (int n = 0; n < npartner[i]; n++) { buf[m++] = partner[i][n]; buf[m++] = wfd_list[i][n]; buf[m++] = wf_list[i][n]; buf[m++] = degradation_ij[i][n]; buf[m++] = energy_per_bond[i][n]; } return m; } /* ---------------------------------------------------------------------- unpack values in local atom-based arrays from exchange with another proc ------------------------------------------------------------------------- */ int FixSMD_TLSPH_ReferenceConfiguration::unpack_exchange(int nlocal, double *buf) { if (nlocal == nmax) { //printf("nlocal=%d, nmax=%d\n", nlocal, nmax); nmax = nmax / DELTA * DELTA; nmax += DELTA; grow_arrays(nmax); error->message(FLERR, "in Fixtlsph_refconfigNeighGCG::unpack_exchange: local arrays too small for receiving partner information; growing arrays"); } //printf("nlocal=%d, nmax=%d\n", nlocal, nmax); int m = 0; npartner[nlocal] = static_cast(buf[m++]); for (int n = 0; n < npartner[nlocal]; n++) { partner[nlocal][n] = static_cast(buf[m++]); wfd_list[nlocal][n] = static_cast(buf[m++]); wf_list[nlocal][n] = static_cast(buf[m++]); degradation_ij[nlocal][n] = static_cast(buf[m++]); energy_per_bond[nlocal][n] = static_cast(buf[m++]); } return m; } /* ---------------------------------------------------------------------- pack values in local atom-based arrays for restart file ------------------------------------------------------------------------- */ int FixSMD_TLSPH_ReferenceConfiguration::pack_restart(int i, double *buf) { int m = 0; buf[m++] = 4 * npartner[i] + 2; buf[m++] = npartner[i]; for (int n = 0; n < npartner[i]; n++) { buf[m++] = partner[i][n]; buf[m++] = wfd_list[i][n]; buf[m++] = wf_list[i][n]; buf[m++] = degradation_ij[i][n]; buf[m++] = energy_per_bond[i][n]; } return m; } /* ---------------------------------------------------------------------- unpack values from atom->extra array to restart the fix ------------------------------------------------------------------------- */ void FixSMD_TLSPH_ReferenceConfiguration::unpack_restart(int nlocal, int nth) { // ipage = NULL if being called from granular pair style init() // skip to Nth set of extra values // double **extra = atom->extra; // // int m = 0; // for (int i = 0; i < nth; i++) // m += static_cast(extra[nlocal][m]); // m++; // // // allocate new chunks from ipage,dpage for incoming values // // npartner[nlocal] = static_cast(extra[nlocal][m++]); // for (int n = 0; n < npartner[nlocal]; n++) { // partner[nlocal][n] = static_cast(extra[nlocal][m++]); // } } /* ---------------------------------------------------------------------- maxsize of any atom's restart data ------------------------------------------------------------------------- */ int FixSMD_TLSPH_ReferenceConfiguration::maxsize_restart() { // maxtouch_all = max # of touching partners across all procs int maxtouch_all; MPI_Allreduce(&maxpartner, &maxtouch_all, 1, MPI_INT, MPI_MAX, world); return 4 * maxtouch_all + 2; } /* ---------------------------------------------------------------------- size of atom nlocal's restart data ------------------------------------------------------------------------- */ int FixSMD_TLSPH_ReferenceConfiguration::size_restart(int nlocal) { return 4 * npartner[nlocal] + 2; } /* ---------------------------------------------------------------------- */ int FixSMD_TLSPH_ReferenceConfiguration::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { int i, j, m; double *radius = atom->radius; double *vfrac = atom->vfrac; double **x0 = atom->x0; double **defgrad0 = atom->smd_data_9; //printf("FixSMD_TLSPH_ReferenceConfiguration:::pack_forward_comm\n"); m = 0; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; buf[m++] = x0[j][2]; buf[m++] = vfrac[j]; buf[m++] = radius[j]; buf[m++] = defgrad0[i][0]; buf[m++] = defgrad0[i][1]; buf[m++] = defgrad0[i][2]; buf[m++] = defgrad0[i][3]; buf[m++] = defgrad0[i][4]; buf[m++] = defgrad0[i][5]; buf[m++] = defgrad0[i][6]; buf[m++] = defgrad0[i][7]; buf[m++] = defgrad0[i][8]; } return m; } /* ---------------------------------------------------------------------- */ void FixSMD_TLSPH_ReferenceConfiguration::unpack_forward_comm(int n, int first, double *buf) { int i, m, last; double *radius = atom->radius; double *vfrac = atom->vfrac; double **x0 = atom->x0; double **defgrad0 = atom->smd_data_9; m = 0; last = first + n; for (i = first; i < last; i++) { x0[i][0] = buf[m++]; x0[i][1] = buf[m++]; x0[i][2] = buf[m++]; vfrac[i] = buf[m++]; radius[i] = buf[m++]; defgrad0[i][0] = buf[m++]; defgrad0[i][1] = buf[m++]; defgrad0[i][2] = buf[m++]; defgrad0[i][3] = buf[m++]; defgrad0[i][4] = buf[m++]; defgrad0[i][5] = buf[m++]; defgrad0[i][6] = buf[m++]; defgrad0[i][7] = buf[m++]; defgrad0[i][8] = buf[m++]; } } /* ---------------------------------------------------------------------- routine for excluding bonds across a hardcoded slit crack Note that everything is scaled by lattice constant l0 to avoid numerical inaccuracies. ------------------------------------------------------------------------- */ bool FixSMD_TLSPH_ReferenceConfiguration::crack_exclude(int i, int j) { double **x = atom->x; double l0 = domain->lattice->xlattice; // line between pair of atoms i,j double x1 = x[i][0] / l0; double y1 = x[i][1] / l0; double x2 = x[j][0] / l0; double y2 = x[j][1] / l0; // hardcoded crack line double x3 = -0.1 / l0; double y3 = ((int) 1.0 / l0) + 0.5; //printf("y3 = %f\n", y3); double x4 = 0.1 / l0 - 1.0 + 0.1; double y4 = y3; bool retVal = DoLineSegmentsIntersect(x1, y1, x2, y2, x3, y3, x4, y4); return !retVal; //return 1; }