439 lines
13 KiB
C++
439 lines
13 KiB
C++
/* ----------------------------------------------------------------------
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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 authors: Stan Moore (SNL)
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------------------------------------------------------------------------- */
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#include <cmath>
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#include <cstdio>
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#include <cstdlib>
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#include <cstring>
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#include "pair_zbl_kokkos.h"
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#include "atom_kokkos.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "update.h"
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#include "integrate.h"
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#include "respa.h"
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#include "math_const.h"
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#include "memory_kokkos.h"
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#include "error.h"
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#include "atom_masks.h"
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#include "kokkos.h"
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// From J.F. Zeigler, J. P. Biersack and U. Littmark,
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// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.
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using namespace LAMMPS_NS;
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using namespace MathConst;
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using namespace PairZBLConstants;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairZBLKokkos<DeviceType>::PairZBLKokkos(LAMMPS *lmp) : PairZBL(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 | 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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template<class DeviceType>
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PairZBLKokkos<DeviceType>::~PairZBLKokkos()
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{
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if (copymode) return;
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if (allocated) {
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memoryKK->destroy_kokkos(k_eatom,eatom);
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memoryKK->destroy_kokkos(k_vatom,vatom);
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memory->sfree(cutsq);
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eatom = NULL;
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vatom = NULL;
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cutsq = NULL;
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}
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairZBLKokkos<DeviceType>::init_style()
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{
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PairZBL::init_style();
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// error if rRESPA with inner levels
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if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
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int respa = 0;
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if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
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if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
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if (respa)
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error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
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}
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// irequest = neigh request made by parent class
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neighflag = lmp->kokkos->neighflag;
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int irequest = neighbor->nrequest - 1;
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neighbor->requests[irequest]->
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kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
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!Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
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neighbor->requests[irequest]->
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kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
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if (neighflag == FULL) {
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->half = 0;
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} else if (neighflag == HALF || neighflag == HALFTHREAD) {
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neighbor->requests[irequest]->full = 0;
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neighbor->requests[irequest]->half = 1;
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} else if (neighflag == N2) {
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neighbor->requests[irequest]->full = 0;
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neighbor->requests[irequest]->half = 0;
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} else {
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error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk");
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}
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Kokkos::deep_copy(d_cutsq,cut_globalsq);
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairZBLKokkos<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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ev_init(eflag,vflag,0);
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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memoryKK->destroy_kokkos(k_eatom,eatom);
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memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
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d_eatom = k_eatom.view<DeviceType>();
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}
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if (vflag_atom) {
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memoryKK->destroy_kokkos(k_vatom,vatom);
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memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
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d_vatom = k_vatom.view<DeviceType>();
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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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type = atomKK->k_type.view<DeviceType>();
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nlocal = atom->nlocal;
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nall = atom->nlocal + atom->nghost;
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newton_pair = force->newton_pair;
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special_lj[0] = force->special_lj[0];
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special_lj[1] = force->special_lj[1];
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special_lj[2] = force->special_lj[2];
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special_lj[3] = force->special_lj[3];
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k_z.sync<DeviceType>();
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k_d1a.sync<DeviceType>();
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k_d2a.sync<DeviceType>();
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k_d3a.sync<DeviceType>();
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k_d4a.sync<DeviceType>();
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k_zze.sync<DeviceType>();
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k_sw1.sync<DeviceType>();
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k_sw2.sync<DeviceType>();
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k_sw3.sync<DeviceType>();
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k_sw4.sync<DeviceType>();
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k_sw5.sync<DeviceType>();
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// loop over neighbors of my atoms
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EV_FLOAT ev = pair_compute<PairZBLKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
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if (eflag_global) eng_vdwl += ev.evdwl;
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if (vflag_global) {
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virial[0] += ev.v[0];
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virial[1] += ev.v[1];
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virial[2] += ev.v[2];
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virial[3] += ev.v[3];
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virial[4] += ev.v[4];
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virial[5] += ev.v[5];
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}
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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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if (vflag_fdotr) pair_virial_fdotr_compute(this);
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairZBLKokkos<DeviceType>::
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compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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(void) i;
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(void) j;
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const F_FLOAT r = sqrt(rsq);
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F_FLOAT fpair = dzbldr(r, itype, jtype);
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if (rsq > cut_innersq) {
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const F_FLOAT t = r - cut_inner;
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const F_FLOAT fswitch = t*t *
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(d_sw1(itype,jtype) + d_sw2(itype,jtype)*t);
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fpair += fswitch;
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}
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fpair *= -1.0/r;
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return fpair;
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairZBLKokkos<DeviceType>::
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compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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(void) i;
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(void) j;
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const F_FLOAT r = sqrt(rsq);
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F_FLOAT evdwl = e_zbl(r, itype, jtype);
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evdwl += d_sw5(itype,jtype);
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if (rsq > cut_innersq) {
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const F_FLOAT t = r - cut_inner;
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const F_FLOAT eswitch = t*t*t *
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(d_sw3(itype,jtype) + d_sw4(itype,jtype)*t);
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evdwl += eswitch;
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}
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return evdwl;
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairZBLKokkos<DeviceType>::allocate()
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{
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PairZBL::allocate();
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int n = atom->ntypes;
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k_z = DAT::tdual_ffloat_1d("pair_zbl:z ",n+1);
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k_d1a = DAT::tdual_ffloat_2d_dl("pair_zbl:d1a",n+1,n+1);
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k_d2a = DAT::tdual_ffloat_2d_dl("pair_zbl:d2a",n+1,n+1);
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k_d3a = DAT::tdual_ffloat_2d_dl("pair_zbl:d3a",n+1,n+1);
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k_d4a = DAT::tdual_ffloat_2d_dl("pair_zbl:d4a",n+1,n+1);
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k_zze = DAT::tdual_ffloat_2d_dl("pair_zbl:zze",n+1,n+1);
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k_sw1 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw1",n+1,n+1);
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k_sw2 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw2",n+1,n+1);
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k_sw3 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw3",n+1,n+1);
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k_sw4 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw4",n+1,n+1);
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k_sw5 = DAT::tdual_ffloat_2d_dl("pair_zbl:sw5",n+1,n+1);
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d_z = k_z.view<DeviceType>();
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d_d1a = k_d1a.view<DeviceType>();
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d_d2a = k_d2a.view<DeviceType>();
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d_d3a = k_d3a.view<DeviceType>();
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d_d4a = k_d4a.view<DeviceType>();
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d_zze = k_zze.view<DeviceType>();
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d_sw1 = k_sw1.view<DeviceType>();
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d_sw2 = k_sw2.view<DeviceType>();
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d_sw3 = k_sw3.view<DeviceType>();
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d_sw4 = k_sw4.view<DeviceType>();
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d_sw5 = k_sw5.view<DeviceType>();
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d_cutsq = typename AT::t_ffloat_2d_dl("pair_zbl:cutsq",n+1,n+1);
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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template<class DeviceType>
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double PairZBLKokkos<DeviceType>::init_one(int i, int j)
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{
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double cutone = PairZBL::init_one(i,j);
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k_z.h_view(i) = z[i];
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k_z.h_view(j) = z[j];
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k_d1a.h_view(i,j) = k_d1a.h_view(j,i) = d1a[i][j];
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k_d2a.h_view(i,j) = k_d2a.h_view(j,i) = d2a[i][j];
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k_d3a.h_view(i,j) = k_d3a.h_view(j,i) = d3a[i][j];
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k_d4a.h_view(i,j) = k_d4a.h_view(j,i) = d4a[i][j];
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k_zze.h_view(i,j) = k_zze.h_view(j,i) = zze[i][j];
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k_sw1.h_view(i,j) = k_sw1.h_view(j,i) = sw1[i][j];
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k_sw2.h_view(i,j) = k_sw2.h_view(j,i) = sw2[i][j];
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k_sw3.h_view(i,j) = k_sw3.h_view(j,i) = sw3[i][j];
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k_sw4.h_view(i,j) = k_sw4.h_view(j,i) = sw4[i][j];
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k_sw5.h_view(i,j) = k_sw5.h_view(j,i) = sw5[i][j];
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k_z.modify<LMPHostType>();
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k_d1a.modify<LMPHostType>();
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k_d2a.modify<LMPHostType>();
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k_d3a.modify<LMPHostType>();
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k_d4a.modify<LMPHostType>();
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k_zze.modify<LMPHostType>();
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k_sw1.modify<LMPHostType>();
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k_sw2.modify<LMPHostType>();
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k_sw3.modify<LMPHostType>();
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k_sw4.modify<LMPHostType>();
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k_sw5.modify<LMPHostType>();
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if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
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m_cutsq[i][j] = m_cutsq[j][i] = cutone*cutone;
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}
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return cutone;
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}
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/* ----------------------------------------------------------------------
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compute ZBL pair energy
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------------------------------------------------------------------------- */
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairZBLKokkos<DeviceType>::e_zbl(F_FLOAT r, int i, int j) const {
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const F_FLOAT d1aij = d_d1a(i,j);
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const F_FLOAT d2aij = d_d2a(i,j);
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const F_FLOAT d3aij = d_d3a(i,j);
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const F_FLOAT d4aij = d_d4a(i,j);
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const F_FLOAT zzeij = d_zze(i,j);
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const F_FLOAT rinv = 1.0/r;
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F_FLOAT sum = c1*exp(-d1aij*r);
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sum += c2*exp(-d2aij*r);
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sum += c3*exp(-d3aij*r);
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sum += c4*exp(-d4aij*r);
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F_FLOAT result = zzeij*sum*rinv;
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return result;
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}
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/* ----------------------------------------------------------------------
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compute ZBL first derivative
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------------------------------------------------------------------------- */
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairZBLKokkos<DeviceType>::dzbldr(F_FLOAT r, int i, int j) const {
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const F_FLOAT d1aij = d_d1a(i,j);
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const F_FLOAT d2aij = d_d2a(i,j);
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const F_FLOAT d3aij = d_d3a(i,j);
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const F_FLOAT d4aij = d_d4a(i,j);
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const F_FLOAT zzeij = d_zze(i,j);
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const F_FLOAT rinv = 1.0/r;
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const F_FLOAT e1 = exp(-d1aij*r);
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const F_FLOAT e2 = exp(-d2aij*r);
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const F_FLOAT e3 = exp(-d3aij*r);
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const F_FLOAT e4 = exp(-d4aij*r);
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F_FLOAT sum = c1*e1;
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sum += c2*e2;
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sum += c3*e3;
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sum += c4*e4;
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F_FLOAT sum_p = -c1*d1aij*e1;
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sum_p -= c2*d2aij*e2;
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sum_p -= c3*d3aij*e3;
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sum_p -= c4*d4aij*e4;
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F_FLOAT result = zzeij*(sum_p - sum*rinv)*rinv;
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return result;
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}
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/* ----------------------------------------------------------------------
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compute ZBL second derivative
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------------------------------------------------------------------------- */
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairZBLKokkos<DeviceType>::d2zbldr2(F_FLOAT r, int i, int j) const {
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const F_FLOAT d1aij = d_d1a(i,j);
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const F_FLOAT d2aij = d_d2a(i,j);
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const F_FLOAT d3aij = d_d3a(i,j);
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const F_FLOAT d4aij = d_d4a(i,j);
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const F_FLOAT zzeij = d_zze(i,j);
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const F_FLOAT rinv = 1.0/r;
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const F_FLOAT e1 = exp(-d1aij*r);
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const F_FLOAT e2 = exp(-d2aij*r);
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const F_FLOAT e3 = exp(-d3aij*r);
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const F_FLOAT e4 = exp(-d4aij*r);
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F_FLOAT sum = c1*e1;
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sum += c2*e2;
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sum += c3*e3;
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sum += c4*e4;
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F_FLOAT sum_p = c1*e1*d1aij;
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sum_p += c2*e2*d2aij;
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sum_p += c3*e3*d3aij;
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sum_p += c4*e4*d4aij;
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F_FLOAT sum_pp = c1*e1*d1aij*d1aij;
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sum_pp += c2*e2*d2aij*d2aij;
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sum_pp += c3*e3*d3aij*d3aij;
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sum_pp += c4*e4*d4aij*d4aij;
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F_FLOAT result = zzeij*(sum_pp + 2.0*sum_p*rinv +
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2.0*sum*rinv*rinv)*rinv;
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return result;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairZBLKokkos<DeviceType>::cleanup_copy() {
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// WHY needed: this prevents parent copy from deallocating any arrays
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allocated = 0;
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cutsq = NULL;
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eatom = NULL;
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vatom = NULL;
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}
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namespace LAMMPS_NS {
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template class PairZBLKokkos<LMPDeviceType>;
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#ifdef KOKKOS_ENABLE_CUDA
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template class PairZBLKokkos<LMPHostType>;
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#endif
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}
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