// clang-format off /* ---------------------------------------------------------------------- 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. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ #include "fix_gravity_omp.h" #include "atom.h" #include "update.h" #include "input.h" #include "modify.h" #include "variable.h" #include "omp_compat.h" using namespace LAMMPS_NS; using namespace FixConst; enum{CHUTE,SPHERICAL,GRADIENT,VECTOR}; /* ---------------------------------------------------------------------- */ FixGravityOMP::FixGravityOMP(LAMMPS *lmp, int narg, char **arg) : FixGravity(lmp, narg, arg) { } /* ---------------------------------------------------------------------- */ void FixGravityOMP::post_force(int /* vflag */) { // update gravity due to variables if (varflag != CONSTANT) { modify->clearstep_compute(); if (mstyle == EQUAL) magnitude = input->variable->compute_equal(mvar); if (vstyle == EQUAL) magnitude = input->variable->compute_equal(vvar); if (pstyle == EQUAL) magnitude = input->variable->compute_equal(pvar); if (tstyle == EQUAL) magnitude = input->variable->compute_equal(tvar); if (xstyle == EQUAL) magnitude = input->variable->compute_equal(xvar); if (ystyle == EQUAL) magnitude = input->variable->compute_equal(yvar); if (zstyle == EQUAL) magnitude = input->variable->compute_equal(zvar); modify->addstep_compute(update->ntimestep + 1); set_acceleration(); } const double * const * const x = atom->x; double * const * const f = atom->f; double * const rmass = atom->rmass; double * const mass = atom->mass; int * const mask = atom->mask; int * const type = atom->type; const int nlocal = atom->nlocal; const double xacc_thr = xacc; const double yacc_thr = yacc; const double zacc_thr = zacc; eflag = 0; double grav = 0.0; if (rmass) { #if defined(_OPENMP) #pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { const double massone = rmass[i]; f[i][0] += massone*xacc_thr; f[i][1] += massone*yacc_thr; f[i][2] += massone*zacc_thr; grav -= massone * (xacc_thr*x[i][0] + yacc_thr*x[i][1] + zacc_thr*x[i][2]); } } else { #if defined(_OPENMP) #pragma omp parallel for LMP_DEFAULT_NONE reduction(-:grav) #endif for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { const double massone = mass[type[i]]; f[i][0] += massone*xacc_thr; f[i][1] += massone*yacc_thr; f[i][2] += massone*zacc_thr; grav -= massone * (xacc_thr*x[i][0] + yacc_thr*x[i][1] + zacc_thr*x[i][2]); } } egrav = grav; } /* ---------------------------------------------------------------------- */ void FixGravityOMP::post_force_respa(int vflag, int ilevel, int /* iloop */) { if (ilevel == ilevel_respa) post_force(vflag); }