294 lines
8.5 KiB
C++
294 lines
8.5 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://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: W. Michael Brown (Intel)
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "bond_harmonic_intel.h"
|
|
|
|
#include "atom.h"
|
|
#include "comm.h"
|
|
#include "error.h"
|
|
#include "force.h"
|
|
#include "memory.h"
|
|
#include "modify.h"
|
|
#include "neighbor.h"
|
|
#include "suffix.h"
|
|
|
|
#include <cmath>
|
|
|
|
#include "omp_compat.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
typedef struct { int a,b,t; } int3_t;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
BondHarmonicIntel::BondHarmonicIntel(LAMMPS *lmp) : BondHarmonic(lmp)
|
|
{
|
|
suffix_flag |= Suffix::INTEL;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
BondHarmonicIntel::~BondHarmonicIntel()
|
|
{
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void BondHarmonicIntel::compute(int eflag, int vflag)
|
|
{
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
if (_use_base) {
|
|
BondHarmonic::compute(eflag, vflag);
|
|
return;
|
|
}
|
|
#endif
|
|
|
|
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
|
|
compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
|
|
force_const_single);
|
|
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
|
|
compute<double,double>(eflag, vflag, fix->get_double_buffers(),
|
|
force_const_double);
|
|
else
|
|
compute<float,float>(eflag, vflag, fix->get_single_buffers(),
|
|
force_const_single);
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
template <class flt_t, class acc_t>
|
|
void BondHarmonicIntel::compute(int eflag, int vflag,
|
|
IntelBuffers<flt_t,acc_t> *buffers,
|
|
const ForceConst<flt_t> &fc)
|
|
{
|
|
ev_init(eflag,vflag);
|
|
if (vflag_atom)
|
|
error->all(FLERR,"USER-INTEL package does not support per-atom stress");
|
|
|
|
if (evflag) {
|
|
if (vflag && !eflag) {
|
|
if (force->newton_bond)
|
|
eval<0,1,1>(vflag, buffers, fc);
|
|
else
|
|
eval<0,1,0>(vflag, buffers, fc);
|
|
} else {
|
|
if (force->newton_bond)
|
|
eval<1,1,1>(vflag, buffers, fc);
|
|
else
|
|
eval<1,1,0>(vflag, buffers, fc);
|
|
}
|
|
} else {
|
|
if (force->newton_bond)
|
|
eval<0,0,1>(vflag, buffers, fc);
|
|
else
|
|
eval<0,0,0>(vflag, buffers, fc);
|
|
}
|
|
}
|
|
|
|
template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
|
|
void BondHarmonicIntel::eval(const int vflag,
|
|
IntelBuffers<flt_t,acc_t> *buffers,
|
|
const ForceConst<flt_t> &fc)
|
|
{
|
|
const int inum = neighbor->nbondlist;
|
|
if (inum == 0) return;
|
|
|
|
ATOM_T * _noalias const x = buffers->get_x(0);
|
|
const int nlocal = atom->nlocal;
|
|
const int nall = nlocal + atom->nghost;
|
|
|
|
int f_stride;
|
|
if (NEWTON_BOND) f_stride = buffers->get_stride(nall);
|
|
else f_stride = buffers->get_stride(nlocal);
|
|
|
|
int tc;
|
|
FORCE_T * _noalias f_start;
|
|
acc_t * _noalias ev_global;
|
|
IP_PRE_get_buffers(0, buffers, fix, tc, f_start, ev_global);
|
|
const int nthreads = tc;
|
|
|
|
acc_t oebond, ov0, ov1, ov2, ov3, ov4, ov5;
|
|
if (EFLAG) oebond = (acc_t)0.0;
|
|
if (VFLAG && vflag) {
|
|
ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
|
|
}
|
|
|
|
#if defined(_OPENMP)
|
|
#pragma omp parallel LMP_DEFAULT_NONE \
|
|
shared(f_start,f_stride,fc) \
|
|
reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
|
|
#endif
|
|
{
|
|
int nfrom, npl, nto, tid;
|
|
#ifdef LMP_INTEL_USE_SIMDOFF
|
|
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
|
|
#else
|
|
IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
|
|
#endif
|
|
|
|
FORCE_T * _noalias const f = f_start + (tid * f_stride);
|
|
if (fix->need_zero(tid))
|
|
memset(f, 0, f_stride * sizeof(FORCE_T));
|
|
|
|
const int3_t * _noalias const bondlist =
|
|
(int3_t *) neighbor->bondlist[0];
|
|
|
|
#ifdef LMP_INTEL_USE_SIMDOFF
|
|
acc_t sebond, sv0, sv1, sv2, sv3, sv4, sv5;
|
|
if (EFLAG) sebond = (acc_t)0.0;
|
|
if (VFLAG && vflag) {
|
|
sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
|
|
}
|
|
#pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
|
|
for (int n = nfrom; n < nto; n ++) {
|
|
#else
|
|
for (int n = nfrom; n < nto; n += npl) {
|
|
#endif
|
|
const int i1 = bondlist[n].a;
|
|
const int i2 = bondlist[n].b;
|
|
const int type = bondlist[n].t;
|
|
|
|
const flt_t delx = x[i1].x - x[i2].x;
|
|
const flt_t dely = x[i1].y - x[i2].y;
|
|
const flt_t delz = x[i1].z - x[i2].z;
|
|
|
|
const flt_t rsq = delx*delx + dely*dely + delz*delz;
|
|
const flt_t r = sqrt(rsq);
|
|
const flt_t dr = r - fc.fc[type].r0;
|
|
const flt_t rk = fc.fc[type].k * dr;
|
|
|
|
// force & energy
|
|
|
|
flt_t fbond;
|
|
if (r > (flt_t)0.0) fbond = (flt_t)-2.0*rk/r;
|
|
else fbond = (flt_t)0.0;
|
|
|
|
flt_t ebond;
|
|
if (EFLAG) ebond = rk*dr;
|
|
|
|
// apply force to each of 2 atoms
|
|
#ifdef LMP_INTEL_USE_SIMDOFF
|
|
#pragma simdoff
|
|
#endif
|
|
{
|
|
if (NEWTON_BOND || i1 < nlocal) {
|
|
f[i1].x += delx*fbond;
|
|
f[i1].y += dely*fbond;
|
|
f[i1].z += delz*fbond;
|
|
}
|
|
|
|
if (NEWTON_BOND || i2 < nlocal) {
|
|
f[i2].x -= delx*fbond;
|
|
f[i2].y -= dely*fbond;
|
|
f[i2].z -= delz*fbond;
|
|
}
|
|
}
|
|
|
|
if (EFLAG || VFLAG) {
|
|
#ifdef LMP_INTEL_USE_SIMDOFF
|
|
IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2,
|
|
fbond, delx, dely, delz, sebond, f,
|
|
NEWTON_BOND, nlocal, sv0, sv1, sv2, sv3,
|
|
sv4, sv5);
|
|
#else
|
|
IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2,
|
|
fbond, delx, dely, delz, oebond, f,
|
|
NEWTON_BOND, nlocal, ov0, ov1, ov2, ov3,
|
|
ov4, ov5);
|
|
#endif
|
|
}
|
|
} // for n
|
|
#ifdef LMP_INTEL_USE_SIMDOFF
|
|
if (EFLAG) oebond += sebond;
|
|
if (VFLAG && vflag) {
|
|
ov0 += sv0; ov1 += sv1; ov2 += sv2;
|
|
ov3 += sv3; ov4 += sv4; ov5 += sv5;
|
|
}
|
|
#endif
|
|
} // omp parallel
|
|
|
|
if (EFLAG) energy += oebond;
|
|
if (VFLAG && vflag) {
|
|
virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
|
|
virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
|
|
}
|
|
|
|
fix->set_reduce_flag();
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void BondHarmonicIntel::init_style()
|
|
{
|
|
BondHarmonic::init_style();
|
|
|
|
int ifix = modify->find_fix("package_intel");
|
|
if (ifix < 0)
|
|
error->all(FLERR,
|
|
"The 'package intel' command is required for /intel styles");
|
|
fix = static_cast<FixIntel *>(modify->fix[ifix]);
|
|
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
_use_base = 0;
|
|
if (fix->offload_balance() != 0.0) {
|
|
_use_base = 1;
|
|
return;
|
|
}
|
|
#endif
|
|
|
|
fix->bond_init_check();
|
|
|
|
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
|
|
pack_force_const(force_const_single, fix->get_mixed_buffers());
|
|
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
|
|
pack_force_const(force_const_double, fix->get_double_buffers());
|
|
else
|
|
pack_force_const(force_const_single, fix->get_single_buffers());
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
template <class flt_t, class acc_t>
|
|
void BondHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
|
|
IntelBuffers<flt_t,acc_t> * /*buffers*/)
|
|
{
|
|
const int bp1 = atom->nbondtypes + 1;
|
|
fc.set_ntypes(bp1,memory);
|
|
|
|
for (int i = 1; i < bp1; i++) {
|
|
fc.fc[i].k = k[i];
|
|
fc.fc[i].r0 = r0[i];
|
|
}
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
template <class flt_t>
|
|
void BondHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
|
|
Memory *memory) {
|
|
if (nbondtypes != _nbondtypes) {
|
|
if (_nbondtypes > 0)
|
|
_memory->destroy(fc);
|
|
|
|
if (nbondtypes > 0)
|
|
_memory->create(fc,nbondtypes,"bondharmonicintel.fc");
|
|
}
|
|
_nbondtypes = nbondtypes;
|
|
_memory = memory;
|
|
}
|