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pair_table_kokkos.cpp
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "pair_table_kokkos.h"
#include "kokkos.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "memory.h"
#include "error.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairTableKokkos<DeviceType>::PairTableKokkos(LAMMPS *lmp) : PairTable(lmp)
{
update_table = 0;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
h_table = new TableHost();
d_table = new TableDevice();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
PairTableKokkos<DeviceType>::~PairTableKokkos()
{
if (copymode) return;
delete h_table;
h_table = nullptr;
delete d_table;
d_table = nullptr;
copymode = true; //prevents base class destructor from running
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairTableKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
{
if(update_table)
create_kokkos_tables();
if(tabstyle == LOOKUP)
compute_style<LOOKUP>(eflag_in,vflag_in);
if(tabstyle == LINEAR)
compute_style<LINEAR>(eflag_in,vflag_in);
if(tabstyle == SPLINE)
compute_style<SPLINE>(eflag_in,vflag_in);
if(tabstyle == BITMAP)
compute_style<BITMAP>(eflag_in,vflag_in);
}
template<class DeviceType>
template<int TABSTYLE>
void PairTableKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
{
eflag = eflag_in;
vflag = vflag_in;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
atomKK->sync(execution_space,datamask_read);
//k_cutsq.template sync<DeviceType>();
//k_params.template sync<DeviceType>();
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK);
x = c_x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
nlocal = atom->nlocal;
nall = atom->nlocal + atom->nghost;
special_lj[0] = force->special_lj[0];
special_lj[1] = force->special_lj[1];
special_lj[2] = force->special_lj[2];
special_lj[3] = force->special_lj[3];
newton_pair = force->newton_pair;
d_cutsq = d_table->cutsq;
// loop over neighbors of my atoms
EV_FLOAT ev;
if(atom->ntypes > MAX_TYPES_STACKPARAMS) {
if (neighflag == FULL) {
PairComputeFunctor<PairTableKokkos<DeviceType>,FULL,false,S_TableCompute<DeviceType,TABSTYLE> >
ff(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
else Kokkos::parallel_for(list->inum,ff);
} else if (neighflag == HALFTHREAD) {
PairComputeFunctor<PairTableKokkos<DeviceType>,HALFTHREAD,false,S_TableCompute<DeviceType,TABSTYLE> >
ff(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
else Kokkos::parallel_for(list->inum,ff);
} else if (neighflag == HALF) {
PairComputeFunctor<PairTableKokkos<DeviceType>,HALF,false,S_TableCompute<DeviceType,TABSTYLE> >
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev);
else Kokkos::parallel_for(list->inum,f);
} else if (neighflag == N2) {
PairComputeFunctor<PairTableKokkos<DeviceType>,N2,false,S_TableCompute<DeviceType,TABSTYLE> >
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev);
else Kokkos::parallel_for(nlocal,f);
}
} else {
if (neighflag == FULL) {
PairComputeFunctor<PairTableKokkos<DeviceType>,FULL,true,S_TableCompute<DeviceType,TABSTYLE> >
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev);
else Kokkos::parallel_for(list->inum,f);
} else if (neighflag == HALFTHREAD) {
PairComputeFunctor<PairTableKokkos<DeviceType>,HALFTHREAD,true,S_TableCompute<DeviceType,TABSTYLE> >
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev);
else Kokkos::parallel_for(list->inum,f);
} else if (neighflag == HALF) {
PairComputeFunctor<PairTableKokkos<DeviceType>,HALF,true,S_TableCompute<DeviceType,TABSTYLE> >
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev);
else Kokkos::parallel_for(list->inum,f);
} else if (neighflag == N2) {
PairComputeFunctor<PairTableKokkos<DeviceType>,N2,true,S_TableCompute<DeviceType,TABSTYLE> >
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev);
else Kokkos::parallel_for(nlocal,f);
}
}
if (eflag) eng_vdwl += ev.evdwl;
if (vflag_global) {
virial[0] += ev.v[0];
virial[1] += ev.v[1];
virial[2] += ev.v[2];
virial[3] += ev.v[3];
virial[4] += ev.v[4];
virial[5] += ev.v[5];
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
}
template<class DeviceType>
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT PairTableKokkos<DeviceType>::
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
(void) i;
(void) j;
union_int_float_t rsq_lookup;
double fpair;
const int tidx = d_table_const.tabindex(itype,jtype);
if (Specialisation::TabStyle == LOOKUP) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
fpair = d_table_const.f(tidx,itable);
} else if (Specialisation::TabStyle == LINEAR) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
} else if (Specialisation::TabStyle == SPLINE) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
const double a = 1.0 - b;
fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) +
((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) *
d_table_const.deltasq6(tidx);
} else {
rsq_lookup.f = rsq;
int itable = rsq_lookup.i & d_table_const.nmask(tidx);
itable >>= d_table_const.nshiftbits(tidx);
const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable);
fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
}
return fpair;
}
template<class DeviceType>
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT PairTableKokkos<DeviceType>::
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
(void) i;
(void) j;
double evdwl;
union_int_float_t rsq_lookup;
const int tidx = d_table_const.tabindex(itype,jtype);
if (Specialisation::TabStyle == LOOKUP) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
evdwl = d_table_const.e(tidx,itable);
} else if (Specialisation::TabStyle == LINEAR) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
} else if (Specialisation::TabStyle == SPLINE) {
const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
const double a = 1.0 - b;
evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) +
((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) *
d_table_const.deltasq6(tidx);
} else {
rsq_lookup.f = rsq;
int itable = rsq_lookup.i & d_table_const.nmask(tidx);
itable >>= d_table_const.nshiftbits(tidx);
const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable);
evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
}
return evdwl;
}
template<class DeviceType>
void PairTableKokkos<DeviceType>::create_kokkos_tables()
{
const int tlm1 = tablength-1;
memory->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
memory->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
if(tabstyle == LOOKUP) {
memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
}
if(tabstyle == LINEAR) {
memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
}
if(tabstyle == SPLINE) {
memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
memory->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
memory->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
}
if(tabstyle == BITMAP) {
int ntable = 1 << tablength;
memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
memory->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
memory->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
memory->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
memory->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
}
for(int i=0; i < ntables; i++) {
Table* tb = &tables[i];
h_table->nshiftbits[i] = tb->nshiftbits;
h_table->nmask[i] = tb->nmask;
h_table->innersq[i] = tb->innersq;
h_table->invdelta[i] = tb->invdelta;
h_table->deltasq6[i] = tb->deltasq6;
for(int j = 0; j<h_table->rsq.dimension_1(); j++)
h_table->rsq(i,j) = tb->rsq[j];
for(int j = 0; j<h_table->drsq.dimension_1(); j++)
h_table->drsq(i,j) = tb->drsq[j];
for(int j = 0; j<h_table->e.dimension_1(); j++)
h_table->e(i,j) = tb->e[j];
for(int j = 0; j<h_table->de.dimension_1(); j++)
h_table->de(i,j) = tb->de[j];
for(int j = 0; j<h_table->f.dimension_1(); j++)
h_table->f(i,j) = tb->f[j];
for(int j = 0; j<h_table->df.dimension_1(); j++)
h_table->df(i,j) = tb->df[j];
for(int j = 0; j<h_table->e2.dimension_1(); j++)
h_table->e2(i,j) = tb->e2[j];
for(int j = 0; j<h_table->f2.dimension_1(); j++)
h_table->f2(i,j) = tb->f2[j];
}
Kokkos::deep_copy(d_table->nshiftbits,h_table->nshiftbits);
d_table_const.nshiftbits = d_table->nshiftbits;
Kokkos::deep_copy(d_table->nmask,h_table->nmask);
d_table_const.nmask = d_table->nmask;
Kokkos::deep_copy(d_table->innersq,h_table->innersq);
d_table_const.innersq = d_table->innersq;
Kokkos::deep_copy(d_table->invdelta,h_table->invdelta);
d_table_const.invdelta = d_table->invdelta;
Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6);
d_table_const.deltasq6 = d_table->deltasq6;
if(tabstyle == LOOKUP) {
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
}
if(tabstyle == LINEAR) {
Kokkos::deep_copy(d_table->rsq,h_table->rsq);
d_table_const.rsq = d_table->rsq;
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
Kokkos::deep_copy(d_table->de,h_table->de);
d_table_const.de = d_table->de;
Kokkos::deep_copy(d_table->df,h_table->df);
d_table_const.df = d_table->df;
}
if(tabstyle == SPLINE) {
Kokkos::deep_copy(d_table->rsq,h_table->rsq);
d_table_const.rsq = d_table->rsq;
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
Kokkos::deep_copy(d_table->e2,h_table->e2);
d_table_const.e2 = d_table->e2;
Kokkos::deep_copy(d_table->f2,h_table->f2);
d_table_const.f2 = d_table->f2;
}
if(tabstyle == BITMAP) {
Kokkos::deep_copy(d_table->rsq,h_table->rsq);
d_table_const.rsq = d_table->rsq;
Kokkos::deep_copy(d_table->e,h_table->e);
d_table_const.e = d_table->e;
Kokkos::deep_copy(d_table->f,h_table->f);
d_table_const.f = d_table->f;
Kokkos::deep_copy(d_table->de,h_table->de);
d_table_const.de = d_table->de;
Kokkos::deep_copy(d_table->df,h_table->df);
d_table_const.df = d_table->df;
Kokkos::deep_copy(d_table->drsq,h_table->drsq);
d_table_const.drsq = d_table->drsq;
}
Kokkos::deep_copy(d_table->cutsq,h_table->cutsq);
d_table_const.cutsq = d_table->cutsq;
Kokkos::deep_copy(d_table->tabindex,h_table->tabindex);
d_table_const.tabindex = d_table->tabindex;
update_table = 0;
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
template<class DeviceType>
void PairTableKokkos<DeviceType>::allocate()
{
allocated = 1;
const int nt = atom->ntypes + 1;
memory->create(setflag,nt,nt,"pair:setflag");
memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
d_table_const.cutsq = d_table->cutsq;
d_table_const.tabindex = d_table->tabindex;
memset(&setflag[0][0],0,nt*nt*sizeof(int));
memset(&cutsq[0][0],0,nt*nt*sizeof(double));
memset(&tabindex[0][0],0,nt*nt*sizeof(int));
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
template<class DeviceType>
void PairTableKokkos<DeviceType>::settings(int narg, char **arg)
{
if (narg < 2) error->all(FLERR,"Illegal pair_style command");
// new settings
if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP;
else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR;
else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE;
else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP;
else error->all(FLERR,"Unknown table style in pair_style command");
tablength = force->inumeric(FLERR,arg[1]);
if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries");
// optional keywords
// assert the tabulation is compatible with a specific long-range solver
int iarg = 2;
while (iarg < narg) {
if (strcmp(arg[iarg],"ewald") == 0) ewaldflag = 1;
else if (strcmp(arg[iarg],"pppm") == 0) pppmflag = 1;
else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1;
else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1;
else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1;
else error->all(FLERR,"Illegal pair_style command");
iarg++;
}
// delete old tables, since cannot just change settings
for (int m = 0; m < ntables; m++) free_table(&tables[m]);
memory->sfree(tables);
if (allocated) {
memory->destroy(setflag);
d_table_const.tabindex = d_table->tabindex = typename ArrayTypes<DeviceType>::t_int_2d();
h_table->tabindex = typename ArrayTypes<LMPHostType>::t_int_2d();
d_table_const.cutsq = d_table->cutsq = typename ArrayTypes<DeviceType>::t_ffloat_2d();
h_table->cutsq = typename ArrayTypes<LMPHostType>::t_ffloat_2d();
}
allocated = 0;
ntables = 0;
tables = NULL;
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template<class DeviceType>
double PairTableKokkos<DeviceType>::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
tabindex[j][i] = tabindex[i][j];
if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
m_cutsq[j][i] = m_cutsq[i][j] = tables[tabindex[i][j]].cut*tables[tabindex[i][j]].cut;
}
return tables[tabindex[i][j]].cut;
}
/* ----------------------------------------------------------------------
compute r,e,f vectors from splined values
------------------------------------------------------------------------- */
template<class DeviceType>
void PairTableKokkos<DeviceType>::compute_table(Table *tb)
{
update_table = 1;
PairTable::compute_table(tb);
}
template<class DeviceType>
void PairTableKokkos<DeviceType>::init_style()
{
neighbor->request(this,instance_me);
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;
if (neighflag == FULL) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
} else if (neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 1;
} else if (neighflag == N2) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 0;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk");
}
}
template<class DeviceType>
void PairTableKokkos<DeviceType>::cleanup_copy() {
// WHY needed: this prevents parent copy from deallocating any arrays
allocated = 0;
cutsq = NULL;
eatom = NULL;
vatom = NULL;
h_table=NULL; d_table=NULL;
}
namespace LAMMPS_NS {
template class PairTableKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class PairTableKokkos<LMPHostType>;
#endif
}

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