/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org 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 "neigh_request.h" #include "atom.h" #include "memory.h" #include "neighbor.h" using namespace LAMMPS_NS; using namespace NeighConst; /* ---------------------------------------------------------------------- */ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp) { // default ID = 0 id = 0; // class user of list: default is pair request // only one is set to 1 pair = 1; fix = compute = command = neigh = 0; // kind of list: default is half neighbor list // only one is set to 1 half = 1; full = 0; // attribute flags, multiple can be set to 1 // default is every reneighboring, not occasional // default is use newton_pair setting in force // default is no neighbors of ghosts // default is use cutoffs, not size of particles // default is no associated neighbor history info in FixNeighHistory // default is no one-sided sphere/surface interactions (when size = 1) // default is neighbors of atoms, not bonds // default is no multilevel rRESPA neighbors // default is no OpenMP multi-threaded neighbor list build // default is no Intel-specific neighbor list build // default is no Kokkos neighbor list build // default is no Shardlow Splitting Algorithm (SSA) neighbor list build // default is no list-specific cutoff // default is no storage of auxiliary floating point values occasional = 0; newton = 0; ghost = 0; size = 0; history = 0; granonesided = 0; respainner = respamiddle = respaouter = 0; bond = 0; omp = 0; intel = 0; kokkos_host = kokkos_device = 0; ssa = 0; cut = 0; cutoff = 0.0; // skip info, default is no skipping skip = 0; iskip = nullptr; ijskip = nullptr; molskip = REGULAR; // only set when command = 1; command_style = nullptr; // info set by Neighbor class when morphing original requests skiplist = -1; off2on = 0; copy = 0; trim = 0; copylist = -1; halffull = 0; halffulllist = -1; unique = 0; // internal settings index_bin = index_stencil = index_pair = -1; } /* ---------------------------------------------------------------------- */ NeighRequest::NeighRequest(LAMMPS *_lmp, void *ptr, int num) : NeighRequest(_lmp) { requestor = ptr; requestor_instance = num; } /* ---------------------------------------------------------------------- */ NeighRequest::NeighRequest(NeighRequest *old) : NeighRequest(old->lmp) { copy_request(old, 1); } /* ---------------------------------------------------------------------- */ NeighRequest::~NeighRequest() { delete[] iskip; memory->destroy(ijskip); } /* ---------------------------------------------------------------------- compare this request to other request identical means requestor identity and all params it sets are the same do not check other params that Neighbor can change after requests are made return 1 if identical, 0 if not ------------------------------------------------------------------------- */ int NeighRequest::identical(NeighRequest *other) { int same = 1; // check for match of requestor_instance and instance counter // prevents an old fix from being unfix/refix in same memory location // stored in requestor, and thus appearing old, when really new // only needed for classes with persistent neigh lists: Pair, Fix, Compute if (requestor != other->requestor) same = 0; if (requestor_instance != other->requestor_instance) same = 0; if (id != other->id) same = 0; // only compare settings made by requestors // not settings made later by Neighbor class if (pair != other->pair) same = 0; if (fix != other->fix) same = 0; if (compute != other->compute) same = 0; if (command != other->command) same = 0; if (neigh != other->neigh) same = 0; if (half != other->half) same = 0; if (full != other->full) same = 0; if (occasional != other->occasional) same = 0; if (newton != other->newton) same = 0; if (ghost != other->ghost) same = 0; if (size != other->size) same = 0; if (history != other->history) same = 0; if (granonesided != other->granonesided) same = 0; if (respainner != other->respainner) same = 0; if (respamiddle != other->respamiddle) same = 0; if (respaouter != other->respaouter) same = 0; if (bond != other->bond) same = 0; if (omp != other->omp) same = 0; if (intel != other->intel) same = 0; if (kokkos_host != other->kokkos_host) same = 0; if (kokkos_device != other->kokkos_device) same = 0; if (ssa != other->ssa) same = 0; if (copy != other->copy) same = 0; if (cutoff != other->cutoff) same = 0; if (skip != other->skip) same = 0; if (same && skip && other->skip) same = same_skip(other); return same; } /* ---------------------------------------------------------------------- compare same info for two requests that have skip = 1 return 1 if identical, 0 if not ------------------------------------------------------------------------- */ int NeighRequest::same_skip(NeighRequest *other) { if (molskip != other->molskip) return 0; const int ntypes = atom->ntypes; int same = 1; for (int i = 1; i <= ntypes; i++) if (iskip[i] != other->iskip[i]) same = 0; for (int i = 1; i <= ntypes; i++) for (int j = 1; j <= ntypes; j++) if (ijskip[i][j] != other->ijskip[i][j]) same = 0; return same; } /* ---------------------------------------------------------------------- set params in this request to those of other request copy same fields that are checked in identical() purpose is to allow comparison of new requests to old requests skipflag = 1 to copy skip vector/array ------------------------------------------------------------------------- */ void NeighRequest::copy_request(NeighRequest *other, int skipflag) { requestor = other->requestor; requestor_instance = other->requestor_instance; id = other->id; pair = other->pair; fix = other->fix; compute = other->compute; command = other->command; half = other->half; full = other->full; occasional = other->occasional; newton = other->newton; ghost = other->ghost; size = other->size; history = other->history; granonesided = other->granonesided; respainner = other->respainner; respamiddle = other->respamiddle; respaouter = other->respaouter; bond = other->bond; omp = other->omp; intel = other->intel; kokkos_host = other->kokkos_host; kokkos_device = other->kokkos_device; ssa = other->ssa; cut = other->cut; cutoff = other->cutoff; iskip = nullptr; ijskip = nullptr; if (!skipflag) return; int i, j; int ntp1 = atom->ntypes + 1; skip = other->skip; if (other->iskip) { iskip = new int[ntp1]; for (i = 1; i < ntp1; i++) iskip[i] = other->iskip[i]; } if (other->ijskip) { memory->create(ijskip, ntp1, ntp1, "neigh_request:ijskip"); for (i = 1; i < ntp1; i++) for (j = 1; j < ntp1; j++) ijskip[i][j] = other->ijskip[i][j]; } } /* ---------------------------------------------------------------------- */ void NeighRequest::apply_flags(int flags) { if (flags & REQ_FULL) { half = 0; full = 1; } // clang-format off if (flags & REQ_GHOST) { ghost = 1; } if (flags & REQ_SIZE) { size = 1; } if (flags & REQ_HISTORY) { history = 1; } if (flags & REQ_NEWTON_ON) { newton = 1; } if (flags & REQ_NEWTON_OFF) { newton = 2; } if (flags & REQ_OCCASIONAL) { occasional = 1; } if (flags & REQ_RESPA_INOUT) { respainner = respaouter = 1; } if (flags & REQ_RESPA_ALL) { respainner = respamiddle = respaouter = 1; } if (flags & REQ_SSA) { ssa = 1; } // clang-format on } /* ---------------------------------------------------------------------- */ void NeighRequest::set_cutoff(double _cutoff) { cut = 1; cutoff = _cutoff; } void NeighRequest::set_id(int _id) { id = _id; } void NeighRequest::set_kokkos_device(int flag) { kokkos_device = flag; } void NeighRequest::set_kokkos_host(int flag) { kokkos_host = flag; } void NeighRequest::set_skip(int *_iskip, int **_ijskip) { skip = 1; iskip = _iskip; ijskip = _ijskip; } void NeighRequest::set_molskip(int _molskip) { skip = 1; molskip = _molskip; } void NeighRequest::enable_full() { half = 0; full = 1; } void NeighRequest::enable_ghost() { ghost = 1; } void NeighRequest::enable_intel() { intel = 1; omp = 0; }