Added KOKKOS vashishta
(cherry picked from commit 5edc474bf0be574ddba96d00bb63894edf400ddb)
This commit is contained in:
Anders Hafreager
committed by
Axel Kohlmeyer
Axel Kohlmeyer
parent
eca96e21ef
commit
6929603eef
@ -163,6 +163,8 @@ action pair_reax_c_kokkos.cpp pair_reax_c.cpp
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action pair_reax_c_kokkos.h pair_reax_c.h
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action pair_sw_kokkos.cpp pair_sw.cpp
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action pair_sw_kokkos.h pair_sw.h
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action pair_vashishta_kokkos.cpp pair_vashishta.cpp
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action pair_vashishta_kokkos.h pair_vashishta.h
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action pair_table_kokkos.cpp
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action pair_table_kokkos.h
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action pair_tersoff_kokkos.cpp pair_tersoff.cpp
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915
src/KOKKOS/pair_vashishta_kokkos.cpp
Normal file
915
src/KOKKOS/pair_vashishta_kokkos.cpp
Normal file
@ -0,0 +1,915 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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: Stan Moore (SNL)
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Anders Hafreager (UiO), andershaf@gmail.com
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------------------------------------------------------------------------- */
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include "pair_vashishta_kokkos.h"
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#include "kokkos.h"
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#include "pair_kokkos.h"
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#include "atom_kokkos.h"
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#include "neighbor.h"
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#include "neigh_request.h"
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#include "force.h"
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#include "comm.h"
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#include "memory.h"
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#include "neighbor.h"
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#include "neigh_list_kokkos.h"
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#include "memory.h"
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#include "error.h"
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#include "atom_masks.h"
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#include "math_const.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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#define MAXLINE 1024
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#define DELTA 4
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairVashishtaKokkos<DeviceType>::PairVashishtaKokkos(LAMMPS *lmp) : PairVashishta(lmp)
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{
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respa_enable = 0;
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atomKK = (AtomKokkos *) atom;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
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datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
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}
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/* ----------------------------------------------------------------------
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check if allocated, since class can be destructed when incomplete
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------------------------------------------------------------------------- */
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template<class DeviceType>
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PairVashishtaKokkos<DeviceType>::~PairVashishtaKokkos()
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{
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if (!copymode) {
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memory->destroy_kokkos(k_eatom,eatom);
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memory->destroy_kokkos(k_vatom,vatom);
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eatom = NULL;
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vatom = NULL;
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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{
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eflag = eflag_in;
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vflag = vflag_in;
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if (neighflag == FULL) no_virial_fdotr_compute = 1;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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memory->destroy_kokkos(k_eatom,eatom);
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memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
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d_eatom = k_eatom.d_view;
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}
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if (vflag_atom) {
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memory->destroy_kokkos(k_vatom,vatom);
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memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
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d_vatom = k_vatom.d_view;
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}
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atomKK->sync(execution_space,datamask_read);
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if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
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else atomKK->modified(execution_space,F_MASK);
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x = atomKK->k_x.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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tag = atomKK->k_tag.view<DeviceType>();
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type = atomKK->k_type.view<DeviceType>();
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nlocal = atom->nlocal;
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newton_pair = force->newton_pair;
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nall = atom->nlocal + atom->nghost;
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const int inum = list->inum;
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const int ignum = inum + list->gnum;
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NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
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d_ilist = k_list->d_ilist;
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d_numneigh = k_list->d_numneigh;
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d_neighbors = k_list->d_neighbors;
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k_list->clean_copy();
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copymode = 1;
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EV_FLOAT ev;
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EV_FLOAT ev_all;
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// loop over neighbor list of my atoms
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if (neighflag == HALF) {
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if (evflag)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeHalf<HALF,1> >(0,inum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeHalf<HALF,0> >(0,inum),*this);
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ev_all += ev;
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} else if (neighflag == HALFTHREAD) {
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if (evflag)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeHalf<HALFTHREAD,1> >(0,inum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeHalf<HALFTHREAD,0> >(0,inum),*this);
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ev_all += ev;
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} else if (neighflag == FULL) {
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if (evflag)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeFullA<FULL,1> >(0,inum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeFullA<FULL,0> >(0,inum),*this);
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ev_all += ev;
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if (evflag)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeFullB<FULL,1> >(0,ignum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairVashishtaComputeFullB<FULL,0> >(0,ignum),*this);
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ev_all += ev;
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}
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if (eflag_global) eng_vdwl += ev_all.evdwl;
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if (vflag_global) {
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virial[0] += ev_all.v[0];
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virial[1] += ev_all.v[1];
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virial[2] += ev_all.v[2];
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virial[3] += ev_all.v[3];
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virial[4] += ev_all.v[4];
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virial[5] += ev_all.v[5];
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}
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if (vflag_fdotr) pair_virial_fdotr_compute(this);
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if (eflag_atom) {
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k_eatom.template modify<DeviceType>();
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k_eatom.template sync<LMPHostType>();
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}
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if (vflag_atom) {
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k_vatom.template modify<DeviceType>();
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k_vatom.template sync<LMPHostType>();
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}
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copymode = 0;
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}
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template<class DeviceType>
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template<int NEIGHFLAG, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
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// The f array is atomic
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Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
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F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
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F_FLOAT evdwl = 0.0;
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F_FLOAT fpair = 0.0;
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const int i = d_ilist[ii];
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const tagint itag = tag[i];
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const int itype = d_map[type[i]];
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const X_FLOAT xtmp = x(i,0);
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const X_FLOAT ytmp = x(i,1);
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const X_FLOAT ztmp = x(i,2);
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// two-body interactions, skip half of them
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const int jnum = d_numneigh[i];
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F_FLOAT fxtmpi = 0.0;
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F_FLOAT fytmpi = 0.0;
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F_FLOAT fztmpi = 0.0;
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for (int jj = 0; jj < jnum; jj++) {
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int j = d_neighbors(i,jj);
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j &= NEIGHMASK;
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const tagint jtag = tag[j];
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if (itag > jtag) {
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if ((itag+jtag) % 2 == 0) continue;
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} else if (itag < jtag) {
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if ((itag+jtag) % 2 == 1) continue;
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} else {
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if (x(j,2) < ztmp) continue;
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if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
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if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
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}
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const int jtype = d_map[type[j]];
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const X_FLOAT delx = xtmp - x(j,0);
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const X_FLOAT dely = ytmp - x(j,1);
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const X_FLOAT delz = ztmp - x(j,2);
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const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
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const int ijparam = d_elem2param(itype,jtype,jtype);
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if (rsq >= d_params[ijparam].cutsq) continue;
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twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
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fxtmpi += delx*fpair;
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fytmpi += dely*fpair;
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fztmpi += delz*fpair;
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a_f(j,0) -= delx*fpair;
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a_f(j,1) -= dely*fpair;
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a_f(j,2) -= delz*fpair;
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if (EVFLAG) {
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if (eflag) ev.evdwl += evdwl;
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if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl,fpair,delx,dely,delz);
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}
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}
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const int jnumm1 = jnum - 1;
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for (int jj = 0; jj < jnumm1; jj++) {
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int j = d_neighbors(i,jj);
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j &= NEIGHMASK;
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const int jtype = d_map[type[j]];
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const int ijparam = d_elem2param(itype,jtype,jtype);
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delr1[0] = x(j,0) - xtmp;
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delr1[1] = x(j,1) - ytmp;
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delr1[2] = x(j,2) - ztmp;
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const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
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if (rsq1 >= d_params[ijparam].cutsq2) continue;
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F_FLOAT fxtmpj = 0.0;
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F_FLOAT fytmpj = 0.0;
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F_FLOAT fztmpj = 0.0;
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for (int kk = jj+1; kk < jnum; kk++) {
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int k = d_neighbors(i,kk);
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k &= NEIGHMASK;
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const int ktype = d_map[type[k]];
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const int ikparam = d_elem2param(itype,ktype,ktype);
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const int ijkparam = d_elem2param(itype,jtype,ktype);
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delr2[0] = x(k,0) - xtmp;
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delr2[1] = x(k,1) - ytmp;
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delr2[2] = x(k,2) - ztmp;
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const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
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if (rsq2 >= d_params[ikparam].cutsq2) continue;
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threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
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rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
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fxtmpi -= fj[0] + fk[0];
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fytmpi -= fj[1] + fk[1];
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fztmpi -= fj[2] + fk[2];
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fxtmpj += fj[0];
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fytmpj += fj[1];
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fztmpj += fj[2];
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a_f(k,0) += fk[0];
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a_f(k,1) += fk[1];
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a_f(k,2) += fk[2];
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if (EVFLAG) {
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if (eflag) ev.evdwl += evdwl;
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if (vflag_either || eflag_atom) this->template ev_tally3<NEIGHFLAG>(ev,i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
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}
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}
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a_f(j,0) += fxtmpj;
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a_f(j,1) += fytmpj;
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a_f(j,2) += fztmpj;
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}
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a_f(i,0) += fxtmpi;
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a_f(i,1) += fytmpi;
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a_f(i,2) += fztmpi;
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}
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template<class DeviceType>
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template<int NEIGHFLAG, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii) const {
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EV_FLOAT ev;
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this->template operator()<NEIGHFLAG,EVFLAG>(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>(), ii, ev);
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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template<int NEIGHFLAG, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
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F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
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F_FLOAT evdwl = 0.0;
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F_FLOAT fpair = 0.0;
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const int i = d_ilist[ii];
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const tagint itag = tag[i];
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const int itype = d_map[type[i]];
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const X_FLOAT xtmp = x(i,0);
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const X_FLOAT ytmp = x(i,1);
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const X_FLOAT ztmp = x(i,2);
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// two-body interactions
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const int jnum = d_numneigh[i];
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F_FLOAT fxtmpi = 0.0;
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F_FLOAT fytmpi = 0.0;
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F_FLOAT fztmpi = 0.0;
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for (int jj = 0; jj < jnum; jj++) {
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int j = d_neighbors(i,jj);
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j &= NEIGHMASK;
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const tagint jtag = tag[j];
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const int jtype = d_map[type[j]];
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const X_FLOAT delx = xtmp - x(j,0);
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const X_FLOAT dely = ytmp - x(j,1);
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const X_FLOAT delz = ztmp - x(j,2);
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const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
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const int ijparam = d_elem2param(itype,jtype,jtype);
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if (rsq >= d_params[ijparam].cutsq) continue;
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twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
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fxtmpi += delx*fpair;
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fytmpi += dely*fpair;
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fztmpi += delz*fpair;
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if (EVFLAG) {
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if (eflag) ev.evdwl += 0.5*evdwl;
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if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl,fpair,delx,dely,delz);
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}
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}
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const int jnumm1 = jnum - 1;
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for (int jj = 0; jj < jnumm1; jj++) {
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int j = d_neighbors(i,jj);
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j &= NEIGHMASK;
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const int jtype = d_map[type[j]];
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const int ijparam = d_elem2param(itype,jtype,jtype);
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delr1[0] = x(j,0) - xtmp;
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delr1[1] = x(j,1) - ytmp;
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delr1[2] = x(j,2) - ztmp;
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const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
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if (rsq1 >= d_params[ijparam].cutsq2) continue;
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for (int kk = jj+1; kk < jnum; kk++) {
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int k = d_neighbors(i,kk);
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k &= NEIGHMASK;
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const int ktype = d_map[type[k]];
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const int ikparam = d_elem2param(itype,ktype,ktype);
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const int ijkparam = d_elem2param(itype,jtype,ktype);
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delr2[0] = x(k,0) - xtmp;
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delr2[1] = x(k,1) - ytmp;
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delr2[2] = x(k,2) - ztmp;
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const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
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|
||||
if (rsq2 >= d_params[ikparam].cutsq2) continue;
|
||||
|
||||
threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
|
||||
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
|
||||
|
||||
fxtmpi -= fj[0] + fk[0];
|
||||
fytmpi -= fj[1] + fk[1];
|
||||
fztmpi -= fj[2] + fk[2];
|
||||
|
||||
if (EVFLAG) {
|
||||
if (eflag) ev.evdwl += evdwl;
|
||||
if (vflag_either || eflag_atom) this->template ev_tally3<NEIGHFLAG>(ev,i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
f(i,0) += fxtmpi;
|
||||
f(i,1) += fytmpi;
|
||||
f(i,2) += fztmpi;
|
||||
}
|
||||
|
||||
template<class DeviceType>
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int &ii) const {
|
||||
EV_FLOAT ev;
|
||||
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>(), ii, ev);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
|
||||
|
||||
F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
|
||||
F_FLOAT evdwl = 0.0;
|
||||
F_FLOAT fpair = 0.0;
|
||||
|
||||
const int i = d_ilist[ii];
|
||||
|
||||
const int itype = d_map[type[i]];
|
||||
const X_FLOAT xtmpi = x(i,0);
|
||||
const X_FLOAT ytmpi = x(i,1);
|
||||
const X_FLOAT ztmpi = x(i,2);
|
||||
|
||||
const int jnum = d_numneigh[i];
|
||||
|
||||
F_FLOAT fxtmpi = 0.0;
|
||||
F_FLOAT fytmpi = 0.0;
|
||||
F_FLOAT fztmpi = 0.0;
|
||||
|
||||
for (int jj = 0; jj < jnum; jj++) {
|
||||
int j = d_neighbors(i,jj);
|
||||
j &= NEIGHMASK;
|
||||
if (j >= nlocal) continue;
|
||||
const int jtype = d_map[type[j]];
|
||||
const int jiparam = d_elem2param(jtype,itype,itype);
|
||||
const X_FLOAT xtmpj = x(j,0);
|
||||
const X_FLOAT ytmpj = x(j,1);
|
||||
const X_FLOAT ztmpj = x(j,2);
|
||||
|
||||
delr1[0] = xtmpi - xtmpj;
|
||||
delr1[1] = ytmpi - ytmpj;
|
||||
delr1[2] = ztmpi - ztmpj;
|
||||
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
|
||||
|
||||
if (rsq1 >= d_params[jiparam].cutsq2) continue;
|
||||
|
||||
const int j_jnum = d_numneigh[j];
|
||||
|
||||
for (int kk = 0; kk < j_jnum; kk++) {
|
||||
int k = d_neighbors(j,kk);
|
||||
k &= NEIGHMASK;
|
||||
if (k == i) continue;
|
||||
const int ktype = d_map[type[k]];
|
||||
const int jkparam = d_elem2param(jtype,ktype,ktype);
|
||||
const int jikparam = d_elem2param(jtype,itype,ktype);
|
||||
|
||||
delr2[0] = x(k,0) - xtmpj;
|
||||
delr2[1] = x(k,1) - ytmpj;
|
||||
delr2[2] = x(k,2) - ztmpj;
|
||||
const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
|
||||
|
||||
if (rsq2 >= d_params[jkparam].cutsq2) continue;
|
||||
|
||||
if (vflag_atom)
|
||||
threebody(d_params[jiparam],d_params[jkparam],d_params[jikparam],
|
||||
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
|
||||
else
|
||||
threebodyj(d_params[jiparam],d_params[jkparam],d_params[jikparam],
|
||||
rsq1,rsq2,delr1,delr2,fj);
|
||||
|
||||
fxtmpi += fj[0];
|
||||
fytmpi += fj[1];
|
||||
fztmpi += fj[2];
|
||||
|
||||
if (EVFLAG)
|
||||
if (vflag_atom || eflag_atom) ev_tally3_atom(ev,i,evdwl,0.0,fj,fk,delr1,delr2);
|
||||
}
|
||||
}
|
||||
|
||||
f(i,0) += fxtmpi;
|
||||
f(i,1) += fytmpi;
|
||||
f(i,2) += fztmpi;
|
||||
}
|
||||
|
||||
template<class DeviceType>
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int &ii) const {
|
||||
EV_FLOAT ev;
|
||||
this->template operator()<NEIGHFLAG,EVFLAG>(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>(), ii, ev);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set coeffs for one or more type pairs
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void PairVashishtaKokkos<DeviceType>::coeff(int narg, char **arg)
|
||||
{
|
||||
PairVashishta::coeff(narg,arg);
|
||||
|
||||
// sync map
|
||||
|
||||
int n = atom->ntypes;
|
||||
|
||||
DAT::tdual_int_1d k_map = DAT::tdual_int_1d("pair:map",n+1);
|
||||
HAT::t_int_1d h_map = k_map.h_view;
|
||||
|
||||
for (int i = 1; i <= n; i++)
|
||||
h_map[i] = map[i];
|
||||
|
||||
k_map.template modify<LMPHostType>();
|
||||
k_map.template sync<DeviceType>();
|
||||
|
||||
d_map = k_map.d_view;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init specific to this pair style
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void PairVashishtaKokkos<DeviceType>::init_style()
|
||||
{
|
||||
PairVashishta::init_style();
|
||||
|
||||
// irequest = neigh request made by parent class
|
||||
|
||||
neighflag = lmp->kokkos->neighflag;
|
||||
int irequest = neighbor->nrequest - 1;
|
||||
|
||||
neighbor->requests[irequest]->
|
||||
kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
|
||||
!Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
|
||||
neighbor->requests[irequest]->
|
||||
kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
|
||||
|
||||
// always request a full neighbor list
|
||||
|
||||
if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) {
|
||||
neighbor->requests[irequest]->full = 1;
|
||||
neighbor->requests[irequest]->half = 0;
|
||||
neighbor->requests[irequest]->full_cluster = 0;
|
||||
if (neighflag == FULL)
|
||||
neighbor->requests[irequest]->ghost = 1;
|
||||
else
|
||||
neighbor->requests[irequest]->ghost = 0;
|
||||
} else {
|
||||
error->all(FLERR,"Cannot use chosen neighbor list style with pair vashishta/kk");
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void PairVashishtaKokkos<DeviceType>::setup_params()
|
||||
{
|
||||
PairVashishta::setup_params();
|
||||
|
||||
// sync elem2param and params
|
||||
|
||||
tdual_int_3d k_elem2param = tdual_int_3d("pair:elem2param",nelements,nelements,nelements);
|
||||
t_host_int_3d h_elem2param = k_elem2param.h_view;
|
||||
|
||||
tdual_param_1d k_params = tdual_param_1d("pair:params",nparams);
|
||||
t_host_param_1d h_params = k_params.h_view;
|
||||
|
||||
for (int i = 0; i < nelements; i++)
|
||||
for (int j = 0; j < nelements; j++)
|
||||
for (int k = 0; k < nelements; k++)
|
||||
h_elem2param(i,j,k) = elem2param[i][j][k];
|
||||
|
||||
for (int m = 0; m < nparams; m++)
|
||||
h_params[m] = params[m];
|
||||
|
||||
k_elem2param.template modify<LMPHostType>();
|
||||
k_elem2param.template sync<DeviceType>();
|
||||
k_params.template modify<LMPHostType>();
|
||||
k_params.template sync<DeviceType>();
|
||||
|
||||
d_elem2param = k_elem2param.d_view;
|
||||
d_params = k_params.d_view;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::twobody(const Param& param, const F_FLOAT& rsq, F_FLOAT& fforce,
|
||||
const int& eflag, F_FLOAT& eng) const
|
||||
{
|
||||
F_FLOAT r,rinvsq,r4inv,r6inv,reta,lam1r,lam4r,vc2,vc3;
|
||||
r = sqrt(rsq);
|
||||
rinvsq = 1.0/rsq;
|
||||
r4inv = rinvsq*rinvsq;
|
||||
r6inv = rinvsq*r4inv;
|
||||
reta = pow(r,-param.eta);
|
||||
lam1r = r*param.lam1inv;
|
||||
lam4r = r*param.lam4inv;
|
||||
vc2 = param.zizj * exp(-lam1r)/r;
|
||||
vc3 = param.mbigd * r4inv*exp(-lam4r);
|
||||
|
||||
fforce = (param.dvrc*r
|
||||
- (4.0*vc3 + lam4r*vc3+param.big6w*r6inv
|
||||
- param.heta*reta - vc2 - lam1r*vc2)
|
||||
) * rinvsq;
|
||||
|
||||
if (eflag) eng = param.bigh*reta + vc2 - vc3 - param.bigw*r6inv - r*param.dvrc + param.c0;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::threebody(const Param& paramij, const Param& paramik, const Param& paramijk,
|
||||
const F_FLOAT& rsq1, const F_FLOAT& rsq2,
|
||||
F_FLOAT *delr1, F_FLOAT *delr2,
|
||||
F_FLOAT *fj, F_FLOAT *fk, const int& eflag, F_FLOAT& eng) const
|
||||
{
|
||||
F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
|
||||
F_FLOAT r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
|
||||
F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2,pcsinv,pcsinvsq,pcs;
|
||||
F_FLOAT facang,facang12,csfacang,csfac1,csfac2;
|
||||
|
||||
r1 = sqrt(rsq1);
|
||||
rinvsq1 = 1.0/rsq1;
|
||||
rainv1 = 1.0/(r1 - paramij.r0);
|
||||
gsrainv1 = paramij.gamma * rainv1;
|
||||
gsrainvsq1 = gsrainv1*rainv1/r1;
|
||||
expgsrainv1 = exp(gsrainv1);
|
||||
|
||||
r2 = sqrt(rsq2);
|
||||
rinvsq2 = 1.0/rsq2;
|
||||
rainv2 = 1.0/(r2 - paramik.r0);
|
||||
gsrainv2 = paramik.gamma * rainv2;
|
||||
gsrainvsq2 = gsrainv2*rainv2/r2;
|
||||
expgsrainv2 = exp(gsrainv2);
|
||||
|
||||
rinv12 = 1.0/(r1*r2);
|
||||
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
|
||||
delcs = cs - paramijk.costheta;
|
||||
delcssq = delcs*delcs;
|
||||
pcsinv = paramijk.bigc*delcssq + 1.0;
|
||||
pcsinvsq = pcsinv*pcsinv;
|
||||
pcs = delcssq/pcsinv;
|
||||
|
||||
facexp = expgsrainv1*expgsrainv2;
|
||||
|
||||
facrad = paramijk.bigb * facexp * pcs;
|
||||
frad1 = facrad*gsrainvsq1;
|
||||
frad2 = facrad*gsrainvsq2;
|
||||
facang = paramijk.big2b * facexp * delcs/pcsinvsq;
|
||||
facang12 = rinv12*facang;
|
||||
csfacang = cs*facang;
|
||||
csfac1 = rinvsq1*csfacang;
|
||||
|
||||
fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
|
||||
fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
|
||||
fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
|
||||
|
||||
csfac2 = rinvsq2*csfacang;
|
||||
|
||||
fk[0] = delr2[0]*(frad2+csfac2)-delr1[0]*facang12;
|
||||
fk[1] = delr2[1]*(frad2+csfac2)-delr1[1]*facang12;
|
||||
fk[2] = delr2[2]*(frad2+csfac2)-delr1[2]*facang12;
|
||||
|
||||
if (eflag) eng = facrad;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::threebodyj(const Param& paramij, const Param& paramik, const Param& paramijk,
|
||||
const F_FLOAT& rsq1, const F_FLOAT& rsq2, F_FLOAT *delr1, F_FLOAT *delr2, F_FLOAT *fj) const
|
||||
{
|
||||
F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
|
||||
F_FLOAT r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
|
||||
F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2,pcsinv,pcsinvsq,pcs;
|
||||
F_FLOAT facang,facang12,csfacang,csfac1,csfac2;
|
||||
|
||||
r1 = sqrt(rsq1);
|
||||
rinvsq1 = 1.0/rsq1;
|
||||
rainv1 = 1.0/(r1 - paramij.r0);
|
||||
gsrainv1 = paramij.gamma * rainv1;
|
||||
gsrainvsq1 = gsrainv1*rainv1/r1;
|
||||
expgsrainv1 = exp(gsrainv1);
|
||||
|
||||
r2 = sqrt(rsq2);
|
||||
rinvsq2 = 1.0/rsq2;
|
||||
rainv2 = 1.0/(r2 - paramik.r0);
|
||||
gsrainv2 = paramik.gamma * rainv2;
|
||||
gsrainvsq2 = gsrainv2*rainv2/r2;
|
||||
expgsrainv2 = exp(gsrainv2);
|
||||
|
||||
rinv12 = 1.0/(r1*r2);
|
||||
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
|
||||
delcs = cs - paramijk.costheta;
|
||||
delcssq = delcs*delcs;
|
||||
pcsinv = paramijk.bigc*delcssq + 1.0;
|
||||
pcsinvsq = pcsinv*pcsinv;
|
||||
pcs = delcssq/pcsinv;
|
||||
|
||||
facexp = expgsrainv1*expgsrainv2;
|
||||
|
||||
facrad = paramijk.bigb * facexp * pcs;
|
||||
frad1 = facrad*gsrainvsq1;
|
||||
frad2 = facrad*gsrainvsq2;
|
||||
facang = paramijk.big2b * facexp * delcs/pcsinvsq;
|
||||
facang12 = rinv12*facang;
|
||||
csfacang = cs*facang;
|
||||
csfac1 = rinvsq1*csfacang;
|
||||
|
||||
fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
|
||||
fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
|
||||
fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
template<int NEIGHFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
|
||||
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
|
||||
const F_FLOAT &dely, const F_FLOAT &delz) const
|
||||
{
|
||||
const int VFLAG = vflag_either;
|
||||
|
||||
// The eatom and vatom arrays are atomic for half/thread neighbor list
|
||||
|
||||
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
|
||||
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
|
||||
|
||||
|
||||
if (eflag_atom) {
|
||||
const E_FLOAT epairhalf = 0.5 * epair;
|
||||
v_eatom[i] += epairhalf;
|
||||
if (NEIGHFLAG != FULL)
|
||||
v_eatom[j] += epairhalf;
|
||||
}
|
||||
|
||||
if (VFLAG) {
|
||||
const E_FLOAT v0 = delx*delx*fpair;
|
||||
const E_FLOAT v1 = dely*dely*fpair;
|
||||
const E_FLOAT v2 = delz*delz*fpair;
|
||||
const E_FLOAT v3 = delx*dely*fpair;
|
||||
const E_FLOAT v4 = delx*delz*fpair;
|
||||
const E_FLOAT v5 = dely*delz*fpair;
|
||||
|
||||
if (vflag_global) {
|
||||
if (NEIGHFLAG != FULL) {
|
||||
ev.v[0] += v0;
|
||||
ev.v[1] += v1;
|
||||
ev.v[2] += v2;
|
||||
ev.v[3] += v3;
|
||||
ev.v[4] += v4;
|
||||
ev.v[5] += v5;
|
||||
} else {
|
||||
ev.v[0] += 0.5*v0;
|
||||
ev.v[1] += 0.5*v1;
|
||||
ev.v[2] += 0.5*v2;
|
||||
ev.v[3] += 0.5*v3;
|
||||
ev.v[4] += 0.5*v4;
|
||||
ev.v[5] += 0.5*v5;
|
||||
}
|
||||
}
|
||||
|
||||
if (vflag_atom) {
|
||||
v_vatom(i,0) += 0.5*v0;
|
||||
v_vatom(i,1) += 0.5*v1;
|
||||
v_vatom(i,2) += 0.5*v2;
|
||||
v_vatom(i,3) += 0.5*v3;
|
||||
v_vatom(i,4) += 0.5*v4;
|
||||
v_vatom(i,5) += 0.5*v5;
|
||||
|
||||
if (NEIGHFLAG != FULL) {
|
||||
v_vatom(j,0) += 0.5*v0;
|
||||
v_vatom(j,1) += 0.5*v1;
|
||||
v_vatom(j,2) += 0.5*v2;
|
||||
v_vatom(j,3) += 0.5*v3;
|
||||
v_vatom(j,4) += 0.5*v4;
|
||||
v_vatom(j,5) += 0.5*v5;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
tally eng_vdwl and virial into global and per-atom accumulators
|
||||
called by SW and hbond potentials, newton_pair is always on
|
||||
virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
template<int NEIGHFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
|
||||
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
|
||||
{
|
||||
F_FLOAT epairthird,v[6];
|
||||
|
||||
const int VFLAG = vflag_either;
|
||||
|
||||
// The eatom and vatom arrays are atomic for half/thread neighbor list
|
||||
|
||||
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
|
||||
Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
|
||||
|
||||
if (eflag_atom) {
|
||||
epairthird = THIRD * (evdwl + ecoul);
|
||||
v_eatom[i] += epairthird;
|
||||
if (NEIGHFLAG != FULL) {
|
||||
v_eatom[j] += epairthird;
|
||||
v_eatom[k] += epairthird;
|
||||
}
|
||||
}
|
||||
|
||||
if (VFLAG) {
|
||||
v[0] = drji[0]*fj[0] + drki[0]*fk[0];
|
||||
v[1] = drji[1]*fj[1] + drki[1]*fk[1];
|
||||
v[2] = drji[2]*fj[2] + drki[2]*fk[2];
|
||||
v[3] = drji[0]*fj[1] + drki[0]*fk[1];
|
||||
v[4] = drji[0]*fj[2] + drki[0]*fk[2];
|
||||
v[5] = drji[1]*fj[2] + drki[1]*fk[2];
|
||||
|
||||
if (vflag_global) {
|
||||
ev.v[0] += v[0];
|
||||
ev.v[1] += v[1];
|
||||
ev.v[2] += v[2];
|
||||
ev.v[3] += v[3];
|
||||
ev.v[4] += v[4];
|
||||
ev.v[5] += v[5];
|
||||
}
|
||||
|
||||
if (vflag_atom) {
|
||||
v_vatom(i,0) += THIRD*v[0]; v_vatom(i,1) += THIRD*v[1];
|
||||
v_vatom(i,2) += THIRD*v[2]; v_vatom(i,3) += THIRD*v[3];
|
||||
v_vatom(i,4) += THIRD*v[4]; v_vatom(i,5) += THIRD*v[5];
|
||||
|
||||
if (NEIGHFLAG != FULL) {
|
||||
v_vatom(j,0) += THIRD*v[0]; v_vatom(j,1) += THIRD*v[1];
|
||||
v_vatom(j,2) += THIRD*v[2]; v_vatom(j,3) += THIRD*v[3];
|
||||
v_vatom(j,4) += THIRD*v[4]; v_vatom(j,5) += THIRD*v[5];
|
||||
|
||||
v_vatom(k,0) += THIRD*v[0]; v_vatom(k,1) += THIRD*v[1];
|
||||
v_vatom(k,2) += THIRD*v[2]; v_vatom(k,3) += THIRD*v[3];
|
||||
v_vatom(k,4) += THIRD*v[4]; v_vatom(k,5) += THIRD*v[5];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
tally eng_vdwl and virial into global and per-atom accumulators
|
||||
called by SW and hbond potentials, newton_pair is always on
|
||||
virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
|
||||
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
|
||||
{
|
||||
F_FLOAT epairthird,v[6];
|
||||
|
||||
const int VFLAG = vflag_either;
|
||||
|
||||
if (eflag_atom) {
|
||||
epairthird = THIRD * (evdwl + ecoul);
|
||||
d_eatom[i] += epairthird;
|
||||
}
|
||||
|
||||
if (VFLAG) {
|
||||
v[0] = drji[0]*fj[0] + drki[0]*fk[0];
|
||||
v[1] = drji[1]*fj[1] + drki[1]*fk[1];
|
||||
v[2] = drji[2]*fj[2] + drki[2]*fk[2];
|
||||
v[3] = drji[0]*fj[1] + drki[0]*fk[1];
|
||||
v[4] = drji[0]*fj[2] + drki[0]*fk[2];
|
||||
v[5] = drji[1]*fj[2] + drki[1]*fk[2];
|
||||
|
||||
if (vflag_atom) {
|
||||
d_vatom(i,0) += THIRD*v[0]; d_vatom(i,1) += THIRD*v[1];
|
||||
d_vatom(i,2) += THIRD*v[2]; d_vatom(i,3) += THIRD*v[3];
|
||||
d_vatom(i,4) += THIRD*v[4]; d_vatom(i,5) += THIRD*v[5];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
template class PairVashishtaKokkos<LMPDeviceType>;
|
||||
#ifdef KOKKOS_HAVE_CUDA
|
||||
template class PairVashishtaKokkos<LMPHostType>;
|
||||
#endif
|
||||
}
|
||||
|
||||
154
src/KOKKOS/pair_vashishta_kokkos.h
Normal file
154
src/KOKKOS/pair_vashishta_kokkos.h
Normal file
@ -0,0 +1,154 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
|
||||
PairStyle(vashishta/kk,PairVashishtaKokkos<LMPDeviceType>)
|
||||
PairStyle(vashishta/kk/device,PairVashishtaKokkos<LMPDeviceType>)
|
||||
PairStyle(vashishta/kk/host,PairVashishtaKokkos<LMPHostType>)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_VASHISHTA_KOKKOS_H
|
||||
#define LMP_PAIR_VASHISHTA_KOKKOS_H
|
||||
|
||||
#include "pair_vashishta.h"
|
||||
#include "pair_kokkos.h"
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
struct TagPairVashishtaComputeHalf{};
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
struct TagPairVashishtaComputeFullA{};
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
struct TagPairVashishtaComputeFullB{};
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
template<class DeviceType>
|
||||
class PairVashishtaKokkos : public PairVashishta {
|
||||
public:
|
||||
enum {EnabledNeighFlags=FULL};
|
||||
enum {COUL_FLAG=0};
|
||||
typedef DeviceType device_type;
|
||||
typedef ArrayTypes<DeviceType> AT;
|
||||
typedef EV_FLOAT value_type;
|
||||
|
||||
PairVashishtaKokkos(class LAMMPS *);
|
||||
virtual ~PairVashishtaKokkos();
|
||||
virtual void compute(int, int);
|
||||
virtual void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int&) const;
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int&) const;
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
|
||||
|
||||
template<int NEIGHFLAG, int EVFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int&) const;
|
||||
|
||||
template<int NEIGHFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
|
||||
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
|
||||
const F_FLOAT &dely, const F_FLOAT &delz) const;
|
||||
|
||||
template<int NEIGHFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
|
||||
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;
|
||||
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void ev_tally3_atom(EV_FLOAT &ev, const int &i,
|
||||
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;
|
||||
|
||||
protected:
|
||||
typedef Kokkos::DualView<int***,DeviceType> tdual_int_3d;
|
||||
typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;
|
||||
typedef typename tdual_int_3d::t_host t_host_int_3d;
|
||||
|
||||
t_int_3d_randomread d_elem2param;
|
||||
DAT::t_int_1d_randomread d_map;
|
||||
|
||||
typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
|
||||
typedef typename tdual_param_1d::t_dev t_param_1d;
|
||||
typedef typename tdual_param_1d::t_host t_host_param_1d;
|
||||
|
||||
t_param_1d d_params;
|
||||
|
||||
virtual void setup_params();
|
||||
void twobody(const Param&, const F_FLOAT&, F_FLOAT&, const int&, F_FLOAT&) const;
|
||||
void threebody(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
|
||||
F_FLOAT *, F_FLOAT *, const int&, F_FLOAT&) const;
|
||||
void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
|
||||
F_FLOAT *) const;
|
||||
|
||||
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
|
||||
typename ArrayTypes<DeviceType>::t_f_array f;
|
||||
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
|
||||
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
|
||||
|
||||
DAT::tdual_efloat_1d k_eatom;
|
||||
DAT::tdual_virial_array k_vatom;
|
||||
DAT::t_efloat_1d d_eatom;
|
||||
DAT::t_virial_array d_vatom;
|
||||
|
||||
DAT::t_int_1d_randomread d_type2frho;
|
||||
DAT::t_int_2d_randomread d_type2rhor;
|
||||
DAT::t_int_2d_randomread d_type2z2r;
|
||||
|
||||
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
|
||||
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
|
||||
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
|
||||
//NeighListKokkos<DeviceType> k_list;
|
||||
|
||||
int neighflag,newton_pair;
|
||||
int nlocal,nall,eflag,vflag;
|
||||
|
||||
int inum;
|
||||
|
||||
friend void pair_virial_fdotr_compute<PairVashishtaKokkos>(PairVashishtaKokkos*);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Cannot use chosen neighbor list style with pair vashishta/kk
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
*/
|
||||
Reference in New Issue
Block a user