146 lines
5.1 KiB
C++
146 lines
5.1 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "integrate.h"
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#include "citeme.h"
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#include "compute.h"
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#include "force.h"
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#include "kspace.h"
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#include "modify.h"
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#include "pair.h"
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#include "output.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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Integrate::Integrate(LAMMPS *lmp, int /*narg*/, char ** /*arg*/) : Pointers(lmp)
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{
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external_force_clear = 0;
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}
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/* ---------------------------------------------------------------------- */
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void Integrate::init()
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{
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if (lmp->citeme) lmp->citeme->flush();
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update->atimestep = update->ntimestep;
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// allow pair and Kspace compute() to be turned off via modify flags
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if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
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else pair_compute_flag = 0;
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if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
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else kspace_compute_flag = 0;
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// should add checks:
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// for any acceleration package that has its own integrate/minimize
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// in case input script has reset the run or minimize style explicitly
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// e.g. invalid to have kokkos pair style with non-kokkos verlet
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// but OK to have kokkos verlet with non kokkos pair style (just warn)
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// making these checks would require all the pair, fix, etc styles have
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// kokkos, intel flags
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}
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/* ----------------------------------------------------------------------
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setup lists of computes for global and per-atom PE and pressure
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------------------------------------------------------------------------- */
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void Integrate::ev_setup()
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{
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elist_global.clear();
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elist_atom.clear();
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vlist_global.clear();
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vlist_atom.clear();
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cvlist_atom.clear();
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for (const auto &icompute : modify->get_compute_list()) {
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if (icompute->peflag) elist_global.push_back(icompute);
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if (icompute->peatomflag) elist_atom.push_back(icompute);
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if (icompute->pressflag) vlist_global.push_back(icompute);
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if (icompute->pressatomflag & 1) vlist_atom.push_back(icompute);
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if (icompute->pressatomflag & 2) cvlist_atom.push_back(icompute);
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}
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}
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/* ----------------------------------------------------------------------
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set eflag,vflag for current iteration
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based on
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(1) computes that need energy/virial info on this timestep
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(2) time dumps that may need per-atom compute info on this timestep
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NOTE: inefficient to add all per-atom eng/virial computes
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but don't know which ones the dump needs
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see NOTE in output.cpp
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invoke matchstep() on all timestep-dependent computes to clear their arrays
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eflag: set any or no bits
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ENERGY_GLOBAL bit for global energy
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ENERGY_ATOM bit for per-atom energy
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vflag: set any or no bits, but PAIR/FDOTR bits cannot both be set
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VIRIAL_PAIR bit for global virial as sum of pairwise terms
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VIRIAL_FDOTR bit for global virial via F dot r
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VIRIAL_ATOM bit for per-atom virial
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VIRIAL_CENTROID bit for per-atom centroid virial
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all force components (pair,bond,angle,...,kspace) use eflag/vflag
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in their ev_setup() method to set local energy/virial flags
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------------------------------------------------------------------------- */
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void Integrate::ev_set(bigint ntimestep)
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{
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int flag;
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int tdflag = 0;
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if (output->any_time_dumps &&
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output->next_time_dump_any == ntimestep) tdflag = 1;
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flag = 0;
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int eflag_global = 0;
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for (auto &icompute : elist_global)
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if (icompute->matchstep(ntimestep)) flag = 1;
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if (flag) eflag_global = ENERGY_GLOBAL;
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flag = 0;
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int eflag_atom = 0;
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for (auto &icompute : elist_atom)
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if (icompute->matchstep(ntimestep)) flag = 1;
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if (flag || (tdflag && (elist_atom.size() > 0))) eflag_atom = ENERGY_ATOM;
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if (eflag_global) update->eflag_global = ntimestep;
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if (eflag_atom) update->eflag_atom = ntimestep;
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eflag = eflag_global + eflag_atom;
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flag = 0;
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int vflag_global = 0;
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for (auto &icompute : vlist_global)
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if (icompute->matchstep(ntimestep)) flag = 1;
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if (flag) vflag_global = virial_style;
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flag = 0;
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int vflag_atom = 0;
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for (auto &icompute : vlist_atom)
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if (icompute->matchstep(ntimestep)) flag = 1;
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if (flag || (tdflag && (vlist_atom.size() > 0))) vflag_atom = VIRIAL_ATOM;
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flag = 0;
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int cvflag_atom = 0;
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for (auto &icompute : cvlist_atom)
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if (icompute->matchstep(ntimestep)) flag = 1;
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if (flag || (tdflag && (cvlist_atom.size() > 0))) cvflag_atom = VIRIAL_CENTROID;
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if (vflag_global) update->vflag_global = ntimestep;
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if (vflag_atom || cvflag_atom) update->vflag_atom = ntimestep;
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vflag = vflag_global + vflag_atom + cvflag_atom;
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}
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