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lammps/src/USER-INTEL/improper_cvff_intel.cpp
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improper_cvff_intel.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: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include "improper_cvff_intel.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
#include "domain.h"
#include "force.h"
#include "update.h"
#include "math_const.h"
#include "memory.h"
#include "modify.h"
#include "suffix.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define PTOLERANCE (flt_t)1.05
#define MTOLERANCE (flt_t)-1.05
#define SMALL2 (flt_t)0.000001
#define INVSMALL (flt_t)1000.0
typedef struct { int a,b,c,d,t; } int5_t;
/* ---------------------------------------------------------------------- */
ImproperCvffIntel::ImproperCvffIntel(LAMMPS *lmp) :
ImproperCvff(lmp)
{
suffix_flag |= Suffix::INTEL;
}
/* ---------------------------------------------------------------------- */
ImproperCvffIntel::~ImproperCvffIntel()
{
}
/* ---------------------------------------------------------------------- */
void ImproperCvffIntel::compute(int eflag, int vflag)
{
#ifdef _LMP_INTEL_OFFLOAD
if (_use_base) {
ImproperCvff::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 ImproperCvffIntel::compute(int eflag, int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
if (evflag) {
if (eflag) {
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<1,0,1>(vflag, buffers, fc);
else
eval<1,0,0>(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 EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
void ImproperCvffIntel::eval(const int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc)
{
const int inum = neighbor->nimproperlist;
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 oeimproper, ov0, ov1, ov2, ov3, ov4, ov5;
if (EVFLAG) {
if (EFLAG)
oeimproper = (acc_t)0.0;
if (vflag) {
ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
shared(f_start,f_stride,fc) \
reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int nfrom, nto, tid;
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
const int5_t * _noalias const improperlist =
(int5_t *) neighbor->improperlist[0];
for (int n = nfrom; n < nto; n++) {
const int i1 = improperlist[n].a;
const int i2 = improperlist[n].b;
const int i3 = improperlist[n].c;
const int i4 = improperlist[n].d;
const int type = improperlist[n].t;
// geometry of 4-body
const flt_t vb1x = x[i1].x - x[i2].x;
const flt_t vb1y = x[i1].y - x[i2].y;
const flt_t vb1z = x[i1].z - x[i2].z;
const flt_t vb2xm = x[i2].x - x[i3].x;
const flt_t vb2ym = x[i2].y - x[i3].y;
const flt_t vb2zm = x[i2].z - x[i3].z;
const flt_t vb3x = x[i4].x - x[i3].x;
const flt_t vb3y = x[i4].y - x[i3].y;
const flt_t vb3z = x[i4].z - x[i3].z;
// 1st and 2nd angle
const flt_t b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z;
const flt_t rb1 = (flt_t)1.0 / sqrt(b1mag2);
const flt_t sb1 = (flt_t)1.0 / b1mag2;
const flt_t b2mag2 = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
const flt_t rb2 = (flt_t)1.0 / sqrt(b2mag2);
const flt_t sb2 = (flt_t)1.0 / b2mag2;
const flt_t b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
const flt_t rb3 = (flt_t)1.0 / sqrt(b3mag2);
const flt_t sb3 = (flt_t)1.0 / b3mag2;
const flt_t c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3;
flt_t ctmp = -vb1x*vb2xm - vb1y*vb2ym - vb1z*vb2zm;
const flt_t r12c1 = rb1 * rb2;
const flt_t c1mag = ctmp * r12c1;
ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z;
const flt_t r12c2 = rb2 * rb3;
const flt_t c2mag = ctmp * r12c2;
// cos and sin of 2 angles and final c
const flt_t sd1 = (flt_t)1.0 - c1mag * c1mag;
flt_t sc1 = (flt_t)1.0/sqrt(sd1);
if (sd1 < SMALL2) sc1 = INVSMALL;
const flt_t sd2 = (flt_t)1.0 - c2mag * c2mag;
flt_t sc2 = (flt_t)1.0/sqrt(sd2);
if (sc2 < SMALL2) sc2 = INVSMALL;
const flt_t s1 = sc1 * sc1;
const flt_t s2 = sc2 * sc2;
flt_t s12 = sc1 * sc2;
flt_t c = (c0 + c1mag*c2mag) * s12;
// error check
if (c > PTOLERANCE || c < MTOLERANCE) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str,0);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > (flt_t)1.0) c = (flt_t)1.0;
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
// force & energy
// p = 1 + cos(n*phi) for d = 1
// p = 1 - cos(n*phi) for d = -1
// pd = dp/dc / 2
const int m = fc.fc[type].multiplicity;
flt_t p, pd;
if (m == 2) {
p = (flt_t)2.0*c*c;
pd = (flt_t)2.0*c;
} else if (m == 3) {
const flt_t rc2 = c*c;
p = ((flt_t)4.0*rc2-(flt_t)3.0)*c + (flt_t)1.0;
pd = (flt_t)6.0*rc2 - (flt_t)1.5;
} else if (m == 4) {
const flt_t rc2 = c*c;
p = (flt_t)8.0*(rc2-1)*rc2 + (flt_t)2.0;
pd = ((flt_t)16.0*rc2-(flt_t)8.0)*c;
} else if (m == 6) {
const flt_t rc2 = c*c;
p = (((flt_t)32.0*rc2-(flt_t)48.0)*rc2 + (flt_t)18.0)*rc2;
pd = ((flt_t)96.0*(rc2-(flt_t)1.0)*rc2 + (flt_t)18.0)*c;
} else if (m == 1) {
p = c + (flt_t)1.0;
pd = (flt_t)0.5;
} else if (m == 5) {
const flt_t rc2 = c*c;
p = (((flt_t)16.0*rc2-(flt_t)20.0)*rc2 + (flt_t)5.0)*c + (flt_t)1.0;
pd = ((flt_t)40.0*rc2-(flt_t)30.0)*rc2 + (flt_t)2.5;
} else if (m == 0) {
p = (flt_t)2.0;
pd = (flt_t)0.0;
}
if (fc.fc[type].sign == -1) {
p = (flt_t)2.0 - p;
pd = -pd;
}
flt_t eimproper;
if (EFLAG) eimproper = fc.fc[type].k * p;
const flt_t a = (flt_t)2.0 * fc.fc[type].k * pd;
c = c * a;
s12 = s12 * a;
const flt_t a11 = c*sb1*s1;
const flt_t a22 = -sb2*((flt_t)2.0*c0*s12 - c*(s1+s2));
const flt_t a33 = c*sb3*s2;
const flt_t a12 = -r12c1*(c1mag*c*s1 + c2mag*s12);
const flt_t a13 = -rb1*rb3*s12;
const flt_t a23 = r12c2*(c2mag*c*s2 + c1mag*s12);
const flt_t sx2 = a12*vb1x - a22*vb2xm + a23*vb3x;
const flt_t sy2 = a12*vb1y - a22*vb2ym + a23*vb3y;
const flt_t sz2 = a12*vb1z - a22*vb2zm + a23*vb3z;
const flt_t f1x = a11*vb1x - a12*vb2xm + a13*vb3x;
const flt_t f1y = a11*vb1y - a12*vb2ym + a13*vb3y;
const flt_t f1z = a11*vb1z - a12*vb2zm + a13*vb3z;
const flt_t f2x = -sx2 - f1x;
const flt_t f2y = -sy2 - f1y;
const flt_t f2z = -sz2 - f1z;
const flt_t f4x = a13*vb1x - a23*vb2xm + a33*vb3x;
const flt_t f4y = a13*vb1y - a23*vb2ym + a33*vb3y;
const flt_t f4z = a13*vb1z - a23*vb2zm + a33*vb3z;
const flt_t f3x = sx2 - f4x;
const flt_t f3y = sy2 - f4y;
const flt_t f3z = sz2 - f4z;
// apply force to each of 4 atoms
if (NEWTON_BOND || i1 < nlocal) {
f[i1].x += f1x;
f[i1].y += f1y;
f[i1].z += f1z;
}
if (NEWTON_BOND || i2 < nlocal) {
f[i2].x += f2x;
f[i2].y += f2y;
f[i2].z += f2z;
}
if (NEWTON_BOND || i3 < nlocal) {
f[i3].x += f3x;
f[i3].y += f3y;
f[i3].z += f3z;
}
if (NEWTON_BOND || i4 < nlocal) {
f[i4].x += f4x;
f[i4].y += f4y;
f[i4].z += f4z;
}
if (EVFLAG) {
IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, eimproper, i1, i2, i3, i4,
f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
vb3y, vb3z, oeimproper, f, NEWTON_BOND, nlocal,
ov0, ov1, ov2, ov3, ov4, ov5);
}
} // for n
} // omp parallel
if (EVFLAG) {
if (EFLAG)
energy += oeimproper;
if (vflag) {
virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
}
fix->set_reduce_flag();
}
/* ---------------------------------------------------------------------- */
void ImproperCvffIntel::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 ImproperCvffIntel::pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t,acc_t> *buffers)
{
const int bp1 = atom->nimpropertypes + 1;
fc.set_ntypes(bp1,memory);
for (int i = 0; i < bp1; i++) {
fc.fc[i].k = k[i];
fc.fc[i].sign = sign[i];
fc.fc[i].multiplicity = multiplicity[i];
}
}
/* ---------------------------------------------------------------------- */
template <class flt_t>
void ImproperCvffIntel::ForceConst<flt_t>::set_ntypes(const int nimproper,
Memory *memory) {
if (nimproper != _nimpropertypes) {
if (_nimpropertypes > 0)
_memory->destroy(fc);
if (nimproper > 0)
_memory->create(fc,nimproper,"improperharmonicintel.fc");
}
_nimpropertypes = nimproper;
_memory = memory;
}
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