add GroupKokkos
This commit is contained in:
alphataubio
@ -130,6 +130,7 @@ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/group_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
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${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
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147
src/KOKKOS/group_kokkos.cpp
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147
src/KOKKOS/group_kokkos.cpp
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@ -0,0 +1,147 @@
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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 "group_kokkos.h"
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#include "atom_kokkos.h"
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#include "domain_kokkos.h"
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#include "kokkos_few.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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GroupKokkos<DeviceType>::GroupKokkos(LAMMPS *lmp) : Group(lmp)
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{
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atomKK = (AtomKokkos *)atom;
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}
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// ----------------------------------------------------------------------
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// computations on a group of atoms
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// ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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compute the total mass of group of atoms
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use either per-type mass or per-atom rmass
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------------------------------------------------------------------------- */
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template<class DeviceType>
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double GroupKokkos<DeviceType>::mass(int igroup)
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{
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int groupbit = bitmask[igroup];
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auto d_mass = atomKK->k_mass.template view<DeviceType>();
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auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
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auto d_mask = atomKK->k_mask.template view<DeviceType>();
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auto d_type = atomKK->k_type.template view<DeviceType>();
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double one = 0.0;
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if (atomKK->rmass) {
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Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_one) {
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if (d_mask(i) & groupbit) l_one += d_rmass(i);
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}, one);
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} else {
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Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_one) {
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if (d_mask(i) & groupbit) l_one += d_mass(d_type(i));
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}, one);
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}
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double all;
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MPI_Allreduce(&one, &all, 1, MPI_DOUBLE, MPI_SUM, world);
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return all;
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}
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/* ----------------------------------------------------------------------
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compute the center-of-mass coords of group of atoms
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masstotal = total mass
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return center-of-mass coords in cm[]
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must unwrap atoms to compute center-of-mass correctly
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *cm)
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{
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int groupbit = bitmask[igroup];
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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 d_type = atomKK->k_type.template view<DeviceType>();
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auto d_image = atomKK->k_image.template view<DeviceType>();
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auto d_mass = atomKK->k_mass.template view<DeviceType>();
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auto d_rmass = atomKK->k_rmass.template view<DeviceType>();
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auto l_prd = domain->prd;
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auto l_h = domain->h;
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auto l_triclinic = domain->triclinic;
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double cmone[3];
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if (atomKK->rmass) {
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Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_cmx, double &l_cmy, double &l_cmz) {
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if (d_mask(i) & groupbit) {
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double massone = d_rmass(i);
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Few<double,3> x_i;
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x_i[0] = d_x(i,0);
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x_i[1] = d_x(i,1);
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x_i[2] = d_x(i,2);
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auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
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l_cmx += unwrapKK[0] * massone;
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l_cmy += unwrapKK[1] * massone;
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l_cmz += unwrapKK[2] * massone;
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}
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}, cmone[0], cmone[1], cmone[2]);
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} else {
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Kokkos::parallel_reduce(atom->nlocal, KOKKOS_LAMBDA(const int i, double &l_cmx, double &l_cmy, double &l_cmz) {
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if (d_mask(i) & groupbit) {
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double massone = d_mass(d_type(i));
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Few<double,3> x_i;
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x_i[0] = d_x(i,0);
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x_i[1] = d_x(i,1);
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x_i[2] = d_x(i,2);
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auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
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l_cmx += unwrapKK[0] * massone;
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l_cmy += unwrapKK[1] * massone;
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l_cmz += unwrapKK[2] * massone;
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}
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}, cmone[0], cmone[1], cmone[2]);
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}
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MPI_Allreduce(cmone, cm, 3, MPI_DOUBLE, MPI_SUM, world);
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if (masstotal > 0.0) {
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cm[0] /= masstotal;
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cm[1] /= masstotal;
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cm[2] /= masstotal;
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}
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}
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namespace LAMMPS_NS {
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template class GroupKokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class GroupKokkos<LMPHostType>;
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#endif
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}
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32
src/KOKKOS/group_kokkos.h
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32
src/KOKKOS/group_kokkos.h
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@ -0,0 +1,32 @@
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/* -*- c++ -*- ----------------------------------------------------------
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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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#ifndef LMP_GROUP_KOKKOS_H
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#define LMP_GROUP_KOKKOS_H
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#include "group.h"
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#include "kokkos_type.h"
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namespace LAMMPS_NS {
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template<class DeviceType>
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class GroupKokkos : public Group {
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public:
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GroupKokkos(class LAMMPS *);
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double mass(int); // total mass of atoms in group
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void xcm(int, double, double *); // center-of-mass coords of group
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};
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} // namespace LAMMPS_NS
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#endif
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