129 lines
3.8 KiB
C++
129 lines
3.8 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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/* ----------------------------------------------------------------------
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Contributing author: Mitch Murphy (alphataubio at gmail)
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------------------------------------------------------------------------- */
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#include "fix_recenter_kokkos.h"
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#include "atom_kokkos.h"
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#include "atom_masks.h"
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#include "input.h"
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#include "modify.h"
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#include "update.h"
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#include "domain.h"
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#include "group_kokkos.h"
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using namespace LAMMPS_NS;
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enum{BOX,LATTICE,FRACTION};
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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FixRecenterKokkos<DeviceType>::FixRecenterKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixRecenter(lmp, narg, arg)
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{
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kokkosable = 1;
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atomKK = (AtomKokkos *)atom;
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groupKK = (GroupKokkos<DeviceType> *)group;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = X_MASK | MASK_MASK;
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datamask_modify = X_MASK;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixRecenterKokkos<DeviceType>::initial_integrate(int /*vflag*/)
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{
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atomKK->sync(execution_space,datamask_read);
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int nlocal = atomKK->nlocal;
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if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
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// target COM
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// bounding box around domain works for both orthogonal and triclinic
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double xtarget,ytarget,ztarget;
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double *bboxlo,*bboxhi;
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if (scaleflag == FRACTION) {
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if (domain->triclinic == 0) {
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bboxlo = domain->boxlo;
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bboxhi = domain->boxhi;
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} else {
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bboxlo = domain->boxlo_bound;
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bboxhi = domain->boxhi_bound;
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}
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}
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if (xinitflag) xtarget = xinit;
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else if (scaleflag == FRACTION)
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xtarget = bboxlo[0] + xcom*(bboxhi[0] - bboxlo[0]);
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else xtarget = xcom;
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if (yinitflag) ytarget = yinit;
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else if (scaleflag == FRACTION)
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ytarget = bboxlo[1] + ycom*(bboxhi[1] - bboxlo[1]);
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else ytarget = ycom;
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if (zinitflag) ztarget = zinit;
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else if (scaleflag == FRACTION)
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ztarget = bboxlo[2] + zcom*(bboxhi[2] - bboxlo[2]);
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else ztarget = zcom;
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// current COM
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if (group->dynamic[igroup]) masstotal = groupKK->mass(igroup);
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double xcm[3];
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groupKK->xcm(igroup,masstotal,xcm);
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// shift coords by difference between actual COM and requested COM
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shift[0] = xflag ? (xtarget - xcm[0]) : 0.0;
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shift[1] = yflag ? (ytarget - xcm[1]) : 0.0;
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shift[2] = zflag ? (ztarget - xcm[2]) : 0.0;
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distance = sqrt(shift[0]*shift[0] + shift[1]*shift[1] + shift[2]*shift[2]);
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auto d_x = atomKK->k_x.template view<DeviceType>();
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auto d_mask = atomKK->k_mask.template view<DeviceType>();
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auto l_group2bit = group2bit;
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double l_shiftx = shift[0];
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double l_shifty = shift[1];
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double l_shiftz = shift[2];
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copymode = 1;
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType>(0,nlocal),
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KOKKOS_LAMBDA(const int i) {
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if (d_mask[i] & l_group2bit) {
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d_x(i,0) += l_shiftx;
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d_x(i,1) += l_shifty;
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d_x(i,2) += l_shiftz;
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}
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});
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copymode = 0;
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atomKK->modified(execution_space,datamask_modify);
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}
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namespace LAMMPS_NS {
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template class FixRecenterKokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class FixRecenterKokkos<LMPHostType>;
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#endif
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}
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