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pair_sw_gen_intel.cpp
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pair_sw_gen_intel.cpp
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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: PotC / Markus Hoehnerbach (RWTH Aachen)
------------------------------------------------------------------------- */
#include "pair_sw_gen_intel.h"
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <fenv.h>
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "memory.h"
#include "error.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#include "suffix.h"
#include "modify.h"
#include "fix_intel.h"
#include <immintrin.h>
/* ---------------------------------------------------------------------- */
PairSwGenIntel::PairSwGenIntel(LAMMPS *lmp) : Pair(lmp) {
manybody_flag = 1;
one_coeff = 1;
single_enable = 0;
restartinfo = 0;
ghostneigh = 1;
suffix_flag |= Suffix::INTEL;
}
/* ---------------------------------------------------------------------- */
PairSwGenIntel::~PairSwGenIntel() {
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(type_map);
memory->destroy(cutghost);
memory->destroy(param_A);
memory->destroy(param_a);
memory->destroy(param_B);
memory->destroy(param_p);
memory->destroy(param_q);
memory->destroy(param_epsilon);
memory->destroy(param_sigma);
memory->destroy(param_gamma);
memory->destroy(param_lambda);
memory->destroy(param_cos_theta0);
}
}
/* ---------------------------------------------------------------------- */
void PairSwGenIntel::compute(int eflag, int vflag) {
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);
fix->balance_stamp();
vflag_fdotr = 0;
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void PairSwGenIntel::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 = vflag_fdotr = 0;
const int inum = list->inum;
const int nthreads = comm->nthreads;
const int host_start = fix->host_start_pair();
const int offload_end = fix->offload_end_pair();
const int ago = neighbor->ago;
if (ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
int packthreads;
if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
else packthreads = 1;
#if defined(_OPENMP)
#pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom, ito, ago);
}
fix->stop_watch(TIME_PACK);
}
int ovflag = 0;
if (vflag_fdotr) ovflag = 2;
else if (vflag) ovflag = 1;
onetype = atom->ntypes == 1;
if (onetype) {
if (eflag) {
eval<1, 1>(1, ovflag, buffers, fc, 0, offload_end);
eval<1, 1>(0, ovflag, buffers, fc, host_start, inum);
} else {
eval<1, 0>(1, ovflag, buffers, fc, 0, offload_end);
eval<1, 0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (eflag) {
eval<0, 1>(1, ovflag, buffers, fc, 0, offload_end);
eval<0, 1>(0, ovflag, buffers, fc, host_start, inum);
} else {
eval<0, 0>(1, ovflag, buffers, fc, 0, offload_end);
eval<0, 0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
/* ---------------------------------------------------------------------- */
template <int ONETYPE, int EFLAG, class flt_t, class acc_t>
void PairSwGenIntel::eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc,
const int astart, const int aend)
{
const bool NEWTON_PAIR = true;
const int inum = aend - astart;
if (inum == 0) return;
int nlocal, nall, minlocal;
fix->get_buffern(offload, nlocal, nall, minlocal);
const int ago = neighbor->ago;
IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
ATOM_T * _noalias const x = buffers->get_x(offload);
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const numneighhalf = buffers->get_atombin();
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
const int eatom = this->eflag_atom;
int tp1 = atom->ntypes + 1;
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
buffers, offload, fix, separate_flag,
x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
acc_t * _noalias ev_global;
IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
const int nthreads = tc;
int *overflow = fix->get_off_overflow_flag();
{
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime();
#endif
IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
if (EFLAG) oevdwl = (acc_t)0;
if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
#pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int iifrom, iito, tid;
IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads,
INTEL_VECTOR_WIDTH);
iifrom += astart;
iito += astart;
FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
__mmask8 t_0 = 0xFF;
__m512d i_a_2 = _mm512_setzero_pd();
__m512d i_a_98 = _mm512_setzero_pd();
for (int t_1 = iifrom; t_1 < iito; t_1 += 8) {
__m512i i_i_3 = _mm512_add_epi32(_mm512_set_epi32(15, 14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4, 3, 2, 1, 0), _mm512_set1_epi32(t_1));
__mmask8 t_2 = _mm512_kand(0xFF, _mm512_cmplt_epi32_mask(i_i_3, _mm512_set1_epi32(iito)));
__m512d i_px_4 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_2, _mm512_castsi512_si256(_mm512_slli_epi32(i_i_3, 3)), &x[0].x, 4);
__m512d i_py_4 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_2, _mm512_castsi512_si256(_mm512_slli_epi32(i_i_3, 3)), &x[0].y, 4);
__m512d i_pz_4 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_2, _mm512_castsi512_si256(_mm512_slli_epi32(i_i_3, 3)), &x[0].z, 4);
__m512i i_ty_4 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_2, _mm512_slli_epi32(i_i_3, 3), &x[0].w, 4);
__m512d i_fx_4 = _mm512_setzero_pd();
__m512d i_fy_4 = _mm512_setzero_pd();
__m512d i_fz_4 = _mm512_setzero_pd();
__m512d i_a_5 = _mm512_setzero_pd();
__m512i listnum_i_snlist_227 = _mm512_setzero_epi32();
__m512i listhalfnum_i_snlist_227 = _mm512_setzero_epi32();
__m512i listentry_i_snlist_227[neighbor->oneatom];
__m512i i_scounter_228 = _mm512_setzero_epi32();
__m512i t_3 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_2, i_i_3, numneigh, 4);
for (;;) {
__mmask8 t_4 = _mm512_kand(t_2, _mm512_cmplt_epi32_mask(i_scounter_228, t_3));
if (_mm512_kortestz(t_4, t_4)) break;
__m512i i_satom_229 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_4, _mm512_add_epi32(_mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_4, i_i_3, cnumneigh, 4), i_scounter_228), firstneigh, 4);
__m512d i_dx_229 = _mm512_sub_pd(i_px_4, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_4, _mm512_castsi512_si256(_mm512_slli_epi32(i_satom_229, 3)), &x[0].x, 4));
__m512d i_dy_229 = _mm512_sub_pd(i_py_4, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_4, _mm512_castsi512_si256(_mm512_slli_epi32(i_satom_229, 3)), &x[0].y, 4));
__m512d i_dz_229 = _mm512_sub_pd(i_pz_4, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_4, _mm512_castsi512_si256(_mm512_slli_epi32(i_satom_229, 3)), &x[0].z, 4));
__mmask8 t_5 = _mm512_kand(_mm512_cmpnle_pd_mask(_mm512_add_pd(_mm512_mul_pd(i_dx_229, i_dx_229), _mm512_add_pd(_mm512_mul_pd(i_dy_229, i_dy_229), _mm512_mul_pd(i_dz_229, i_dz_229))), (ONETYPE ? _mm512_set1_pd(this->cutsq[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_4, _mm512_castsi512_si256(_mm512_add_epi32(_mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_4, _mm512_slli_epi32(i_satom_229, 3), &x[0].w, 4), _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->cutsq[0][0], 8))), t_4);
if (! _mm512_kortestz(t_5, t_5)) {
i_scounter_228 = _mm512_mask_add_epi32(i_scounter_228, t_5, i_scounter_228, _mm512_set1_epi32(1));
continue;
}
_mm512_mask_i32scatter_epi32(listentry_i_snlist_227, t_4, _mm512_add_epi32(_mm512_set_epi32(15,14,13,12,11,10,9,8,7,6,5,4,3,2,1,0), _mm512_slli_epi32(listnum_i_snlist_227, 3)), i_satom_229, 4);
listnum_i_snlist_227 = _mm512_mask_add_epi32(listnum_i_snlist_227, t_4, listnum_i_snlist_227, _mm512_set1_epi32(1));
listhalfnum_i_snlist_227 = _mm512_mask_add_epi32(listhalfnum_i_snlist_227, _mm512_kand(t_4, _mm512_cmplt_epi32_mask(i_scounter_228, _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_4, i_i_3, numneighhalf, 4))), listhalfnum_i_snlist_227, _mm512_set1_epi32(1));
i_scounter_228 = _mm512_add_epi32(i_scounter_228, _mm512_set1_epi32(1));
}
__m512i i_i_6 = _mm512_setzero_epi32();
__m512i t_6 = listhalfnum_i_snlist_227;
for (;;) {
__mmask8 t_7 = _mm512_kand(t_2, _mm512_cmplt_epi32_mask(i_i_6, t_6));
if (_mm512_kortestz(t_7, t_7)) break;
__m512i i_a_7 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_7, _mm512_add_epi32(_mm512_set_epi32(15,14,13,12,11,10,9,8,7,6,5,4,3,2,1,0), _mm512_slli_epi32(i_i_6, 3)), listentry_i_snlist_227, 4);
__m512i i_ty_8 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_7, _mm512_slli_epi32(i_a_7, 3), &x[0].w, 4);
__m512d i_dx_9 = _mm512_sub_pd(i_px_4, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_7, 3)), &x[0].x, 4));
__m512d i_dy_9 = _mm512_sub_pd(i_py_4, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_7, 3)), &x[0].y, 4));
__m512d i_dz_9 = _mm512_sub_pd(i_pz_4, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_7, 3)), &x[0].z, 4));
__m512d i_rsq_9 = _mm512_add_pd(_mm512_add_pd(_mm512_mul_pd(i_dx_9, i_dx_9), _mm512_mul_pd(i_dy_9, i_dy_9)), _mm512_mul_pd(i_dz_9, i_dz_9));
__m512d i_param_11 = (ONETYPE ? _mm512_set1_pd(this->param_sigma[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_8, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_sigma[0][0], 8));
__m512d i_mul_val_12 = _mm512_mul_pd((ONETYPE ? _mm512_set1_pd(this->param_a[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_8, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_a[0][0], 8)), i_param_11);
__mmask8 t_8 = _mm512_kand(_mm512_cmpnle_pd_mask(i_rsq_9, _mm512_mul_pd(i_mul_val_12, i_mul_val_12)), t_7);
if (! _mm512_kortestz(t_8, t_8)) {
i_i_6 = _mm512_mask_add_epi32(i_i_6, t_8, i_i_6, _mm512_set1_epi32(1));
continue;
}
__m512d i_r_13 = _mm512_sqrt_pd(i_rsq_9);
__m512d i_param_15 = (ONETYPE ? _mm512_set1_pd(this->param_A[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_8, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_A[0][0], 8));
__m512d i_param_16 = (ONETYPE ? _mm512_set1_pd(this->param_epsilon[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_8, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_epsilon[0][0], 8));
__m512d i_param_17 = (ONETYPE ? _mm512_set1_pd(this->param_B[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_8, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_B[0][0], 8));
__m512d i_recip_20 = _mm512_mul_pd(_mm512_set1_pd(1), _mm512_recip_pd(i_r_13));
__m512d i_mul_val_19 = _mm512_mul_pd(i_param_11, i_recip_20);
__m512d i_param_21 = (ONETYPE ? _mm512_set1_pd(this->param_p[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_8, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_p[0][0], 8));
__m512d i_param_27 = (ONETYPE ? _mm512_set1_pd(this->param_q[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_7, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_8, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_q[0][0], 8));
__m512d i_recip_36 = _mm512_mul_pd(_mm512_set1_pd(1), _mm512_recip_pd(_mm512_sub_pd(i_r_13, i_mul_val_12)));
__m512d i_bultin_37 = _mm512_exp_pd(_mm512_mul_pd(i_param_11, i_recip_36));
__m512d i_mul_adj_40 = _mm512_mul_pd(_mm512_mul_pd(i_bultin_37, i_param_15), i_param_16);
__m512d i_builtin_adj_81 = _mm512_mul_pd(_mm512_mul_pd(_mm512_sub_pd(_mm512_mul_pd(i_param_17, _mm512_pow_pd(i_mul_val_19, i_param_21)), _mm512_pow_pd(i_mul_val_19, i_param_27)), i_bultin_37), _mm512_mul_pd(i_param_15, i_param_16));
__m512d i_adj_by_r_97 = _mm512_mul_pd(_mm512_sub_pd(_mm512_sub_pd(_mm512_mul_pd(_mm512_mul_pd(_mm512_mul_pd(i_mul_adj_40, i_param_11), _mm512_mul_pd(i_param_27, i_recip_20)), _mm512_mul_pd(i_recip_20, _mm512_pow_pd(i_mul_val_19, _mm512_sub_pd(i_param_27, _mm512_set1_pd(1))))), _mm512_mul_pd(_mm512_mul_pd(_mm512_mul_pd(i_mul_adj_40, i_param_11), _mm512_mul_pd(i_param_17, i_param_21)), _mm512_mul_pd(_mm512_mul_pd(i_recip_20, i_recip_20), _mm512_pow_pd(i_mul_val_19, _mm512_sub_pd(i_param_21, _mm512_set1_pd(1)))))), _mm512_mul_pd(_mm512_mul_pd(i_builtin_adj_81, i_param_11), _mm512_mul_pd(i_recip_36, i_recip_36))), i_recip_20);
i_fx_4 = _mm512_mask_add_pd(i_fx_4, t_7, i_fx_4, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_97, i_dx_9)));
i_fy_4 = _mm512_mask_add_pd(i_fy_4, t_7, i_fy_4, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_97, i_dy_9)));
i_fz_4 = _mm512_mask_add_pd(i_fz_4, t_7, i_fz_4, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_97, i_dz_9)));
i_a_5 = _mm512_mask_add_pd(i_a_5, t_7, i_a_5, i_builtin_adj_81);
__m256i t_10 = _mm512_castsi512_si256(_mm512_slli_epi32(i_a_7, 3));
__m512d t_11 = _mm512_mul_pd(i_adj_by_r_97, i_dx_9);
__m512d t_12 = _mm512_mul_pd(i_adj_by_r_97, i_dy_9);
__m512d t_13 = _mm512_mul_pd(i_adj_by_r_97, i_dz_9);
__mmask8 t_9 = t_7;
while (t_9) {
__m512i conf0 = _mm512_maskz_conflict_epi32(t_9, _mm512_castsi256_si512(t_10));
__m512i conf1 = _mm512_broadcastmw_epi32(t_9);
__m512i conf2 = _mm512_and_si512(conf0, conf1);
__mmask8 conf3 = _mm512_mask_testn_epi32_mask(t_9, conf2, conf2);
t_9 = t_9 & (~conf3);
_mm512_mask_i32scatter_pd(&f[0].x, conf3, t_10, _mm512_add_pd(t_11, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_10, &f[0].x, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].y, conf3, t_10, _mm512_add_pd(t_12, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_10, &f[0].y, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].z, conf3, t_10, _mm512_add_pd(t_13, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_10, &f[0].z, 4)), 4);
}
i_i_6 = _mm512_add_epi32(i_i_6, _mm512_set1_epi32(1));
}
i_a_2 = _mm512_mask_add_pd(i_a_2, t_2, i_a_2, i_a_5);
__m256i t_15 = _mm512_castsi512_si256(_mm512_slli_epi32(i_i_3, 3));
__m512d t_16 = i_fx_4;
__m512d t_17 = i_fy_4;
__m512d t_18 = i_fz_4;
__mmask8 t_14 = t_2;
while (t_14) {
__m512i conf0 = _mm512_maskz_conflict_epi32(t_14, _mm512_castsi256_si512(t_15));
__m512i conf1 = _mm512_broadcastmw_epi32(t_14);
__m512i conf2 = _mm512_and_si512(conf0, conf1);
__mmask8 conf3 = _mm512_mask_testn_epi32_mask(t_14, conf2, conf2);
t_14 = t_14 & (~conf3);
_mm512_mask_i32scatter_pd(&f[0].x, conf3, t_15, _mm512_add_pd(t_16, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_15, &f[0].x, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].y, conf3, t_15, _mm512_add_pd(t_17, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_15, &f[0].y, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].z, conf3, t_15, _mm512_add_pd(t_18, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_15, &f[0].z, 4)), 4);
}
__m512d i_fx_100 = _mm512_setzero_pd();
__m512d i_fy_100 = _mm512_setzero_pd();
__m512d i_fz_100 = _mm512_setzero_pd();
__m512d i_a_101 = _mm512_setzero_pd();
__m512i i_i_102 = _mm512_setzero_epi32();
__m512i t_19 = listnum_i_snlist_227;
for (;;) {
__mmask8 t_20 = _mm512_kand(t_2, _mm512_cmplt_epi32_mask(i_i_102, t_19));
if (_mm512_kortestz(t_20, t_20)) break;
__m512i i_a_103 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_20, _mm512_add_epi32(_mm512_set_epi32(15,14,13,12,11,10,9,8,7,6,5,4,3,2,1,0), _mm512_slli_epi32(i_i_102, 3)), listentry_i_snlist_227, 4);
__m512d i_px_104 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_20, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_103, 3)), &x[0].x, 4);
__m512d i_py_104 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_20, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_103, 3)), &x[0].y, 4);
__m512d i_pz_104 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_20, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_103, 3)), &x[0].z, 4);
__m512i i_ty_104 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_20, _mm512_slli_epi32(i_a_103, 3), &x[0].w, 4);
__m512d i_dx_105 = _mm512_sub_pd(i_px_4, i_px_104);
__m512d i_dy_105 = _mm512_sub_pd(i_py_4, i_py_104);
__m512d i_dz_105 = _mm512_sub_pd(i_pz_4, i_pz_104);
__m512d i_rsq_105 = _mm512_add_pd(_mm512_add_pd(_mm512_mul_pd(i_dx_105, i_dx_105), _mm512_mul_pd(i_dy_105, i_dy_105)), _mm512_mul_pd(i_dz_105, i_dz_105));
__m512d i_param_107 = (ONETYPE ? _mm512_set1_pd(this->param_sigma[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_20, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_104, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_sigma[0][0], 8));
__m512d i_mul_val_108 = _mm512_mul_pd((ONETYPE ? _mm512_set1_pd(this->param_a[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_20, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_104, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_a[0][0], 8)), i_param_107);
__mmask8 t_21 = _mm512_kand(_mm512_cmpnle_pd_mask(i_rsq_105, _mm512_mul_pd(i_mul_val_108, i_mul_val_108)), t_20);
if (! _mm512_kortestz(t_21, t_21)) {
i_i_102 = _mm512_mask_add_epi32(i_i_102, t_21, i_i_102, _mm512_set1_epi32(1));
continue;
}
__m512d i_fx_104 = _mm512_setzero_pd();
__m512d i_fy_104 = _mm512_setzero_pd();
__m512d i_fz_104 = _mm512_setzero_pd();
__m512d i_a_109 = _mm512_setzero_pd();
__m512d i_r_117 = _mm512_sqrt_pd(i_rsq_105);
__m512d i_recip_a_124 = _mm512_mul_pd(_mm512_set1_pd(1), _mm512_recip_pd(i_r_117));
__m512d i_param_127 = (ONETYPE ? _mm512_set1_pd(this->param_epsilon[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_20, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_104, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_epsilon[0][0], 8));
__m512d i_param_132 = (ONETYPE ? _mm512_set1_pd(this->param_gamma[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_20, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_104, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_gamma[0][0], 8));
__m512d i_recip_139 = _mm512_mul_pd(_mm512_set1_pd(1), _mm512_recip_pd(_mm512_sub_pd(i_r_117, i_mul_val_108)));
__m512d i_bultin_140 = _mm512_exp_pd(_mm512_mul_pd(_mm512_mul_pd(i_param_107, i_param_132), i_recip_139));
__m512i i_i_110 = _mm512_add_epi32(_mm512_set1_epi32(1), i_i_102);
__m512i t_22 = listnum_i_snlist_227;
for (;;) {
__mmask8 t_23 = _mm512_kand(t_20, _mm512_cmplt_epi32_mask(i_i_110, t_22));
if (_mm512_kortestz(t_23, t_23)) break;
__m512i i_a_111 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_23, _mm512_add_epi32(_mm512_set_epi32(15,14,13,12,11,10,9,8,7,6,5,4,3,2,1,0), _mm512_slli_epi32(i_i_110, 3)), listentry_i_snlist_227, 4);
__m512d i_px_112 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_111, 3)), &x[0].x, 4);
__m512d i_py_112 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_111, 3)), &x[0].y, 4);
__m512d i_pz_112 = _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_slli_epi32(i_a_111, 3)), &x[0].z, 4);
__m512i i_ty_112 = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), t_23, _mm512_slli_epi32(i_a_111, 3), &x[0].w, 4);
__m512d i_dx_113 = _mm512_sub_pd(i_px_4, i_px_112);
__m512d i_dy_113 = _mm512_sub_pd(i_py_4, i_py_112);
__m512d i_dz_113 = _mm512_sub_pd(i_pz_4, i_pz_112);
__m512d i_rsq_113 = _mm512_add_pd(_mm512_add_pd(_mm512_mul_pd(i_dx_113, i_dx_113), _mm512_mul_pd(i_dy_113, i_dy_113)), _mm512_mul_pd(i_dz_113, i_dz_113));
__m512d i_param_115 = (ONETYPE ? _mm512_set1_pd(this->param_sigma[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_112, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_sigma[0][0], 8));
__m512d i_mul_val_116 = _mm512_mul_pd((ONETYPE ? _mm512_set1_pd(this->param_a[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_112, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_a[0][0], 8)), i_param_115);
__mmask8 t_24 = _mm512_kand(_mm512_cmpnle_pd_mask(i_rsq_113, _mm512_mul_pd(i_mul_val_116, i_mul_val_116)), t_23);
if (! _mm512_kortestz(t_24, t_24)) {
i_i_110 = _mm512_mask_add_epi32(i_i_110, t_24, i_i_110, _mm512_set1_epi32(1));
continue;
}
__m512d i_r_119 = _mm512_sqrt_pd(i_rsq_113);
__m512d i_dx_123 = _mm512_sub_pd(i_px_104, i_px_112);
__m512d i_dy_123 = _mm512_sub_pd(i_py_104, i_py_112);
__m512d i_dz_123 = _mm512_sub_pd(i_pz_104, i_pz_112);
__m512d i_recip_b_124 = _mm512_mul_pd(_mm512_set1_pd(1), _mm512_recip_pd(i_r_119));
__m512d i_cos_124 = _mm512_mul_pd(_mm512_mul_pd(_mm512_add_pd(_mm512_add_pd(_mm512_mul_pd(i_dx_105, i_dx_113), _mm512_mul_pd(i_dy_105, i_dy_113)), _mm512_mul_pd(i_dz_105, i_dz_113)), i_recip_a_124), i_recip_b_124);
__m512d i_param_126 = (ONETYPE ? _mm512_set1_pd(this->param_lambda[1][1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_112, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_104, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))))), &this->param_lambda[0][0][0], 8));
__m512d i_v_130 = _mm512_sub_pd(i_cos_124, (ONETYPE ? _mm512_set1_pd(this->param_cos_theta0[1][1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_112, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_104, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))))), &this->param_cos_theta0[0][0][0], 8)));
__m512d i_v_131 = _mm512_mul_pd(i_v_130, i_v_130);
__m512d i_param_141 = (ONETYPE ? _mm512_set1_pd(this->param_gamma[1][1]) : _mm512_mask_i32gather_pd(_mm512_undefined_pd(), t_23, _mm512_castsi512_si256(_mm512_add_epi32(i_ty_112, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_add_epi32(i_ty_4, _mm512_mullo_epi32(_mm512_set1_epi32(tp1), _mm512_setzero_epi32()))))), &this->param_gamma[0][0], 8));
__m512d i_recip_148 = _mm512_mul_pd(_mm512_set1_pd(1), _mm512_recip_pd(_mm512_sub_pd(i_r_119, i_mul_val_116)));
__m512d i_bultin_149 = _mm512_exp_pd(_mm512_mul_pd(_mm512_mul_pd(i_param_115, i_param_141), i_recip_148));
__m512d i_builtin_adj_198 = _mm512_mul_pd(_mm512_mul_pd(_mm512_mul_pd(i_bultin_140, i_bultin_149), _mm512_mul_pd(i_param_126, i_param_127)), i_v_131);
__m512d i_adj_by_r_216 = _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(_mm512_mul_pd(_mm512_mul_pd(_mm512_mul_pd(i_bultin_140, i_bultin_149), _mm512_mul_pd(i_param_107, i_param_126)), _mm512_mul_pd(_mm512_mul_pd(i_param_127, i_param_132), _mm512_mul_pd(i_recip_139, i_recip_139))), _mm512_mul_pd(i_recip_a_124, i_v_131)));
i_fx_100 = _mm512_mask_add_pd(i_fx_100, t_23, i_fx_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_216, i_dx_105)));
i_fy_100 = _mm512_mask_add_pd(i_fy_100, t_23, i_fy_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_216, i_dy_105)));
i_fz_100 = _mm512_mask_add_pd(i_fz_100, t_23, i_fz_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_216, i_dz_105)));
i_fx_104 = _mm512_mask_add_pd(i_fx_104, t_23, i_fx_104, _mm512_mul_pd(i_adj_by_r_216, i_dx_105));
i_fy_104 = _mm512_mask_add_pd(i_fy_104, t_23, i_fy_104, _mm512_mul_pd(i_adj_by_r_216, i_dy_105));
i_fz_104 = _mm512_mask_add_pd(i_fz_104, t_23, i_fz_104, _mm512_mul_pd(i_adj_by_r_216, i_dz_105));
__m512d i_adj_by_r_218 = _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(_mm512_mul_pd(_mm512_mul_pd(i_builtin_adj_198, i_param_115), _mm512_mul_pd(i_param_141, i_recip_148)), _mm512_mul_pd(i_recip_148, i_recip_b_124)));
i_fx_100 = _mm512_mask_add_pd(i_fx_100, t_23, i_fx_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_218, i_dx_113)));
i_fy_100 = _mm512_mask_add_pd(i_fy_100, t_23, i_fy_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_218, i_dy_113)));
i_fz_100 = _mm512_mask_add_pd(i_fz_100, t_23, i_fz_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_218, i_dz_113)));
__m512d i_adj_acos_223 = _mm512_mul_pd(_mm512_mul_pd(_mm512_mul_pd(_mm512_set1_pd(2), i_bultin_140), _mm512_mul_pd(i_bultin_149, i_param_126)), _mm512_mul_pd(i_param_127, i_v_130));
__m512d i_adj_by_r_224 = _mm512_mul_pd(_mm512_mul_pd(_mm512_sub_pd(i_recip_b_124, _mm512_mul_pd(i_cos_124, i_recip_a_124)), i_adj_acos_223), i_recip_a_124);
i_fx_100 = _mm512_mask_add_pd(i_fx_100, t_23, i_fx_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_224, i_dx_105)));
i_fy_100 = _mm512_mask_add_pd(i_fy_100, t_23, i_fy_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_224, i_dy_105)));
i_fz_100 = _mm512_mask_add_pd(i_fz_100, t_23, i_fz_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_224, i_dz_105)));
i_fx_104 = _mm512_mask_add_pd(i_fx_104, t_23, i_fx_104, _mm512_mul_pd(i_adj_by_r_224, i_dx_105));
i_fy_104 = _mm512_mask_add_pd(i_fy_104, t_23, i_fy_104, _mm512_mul_pd(i_adj_by_r_224, i_dy_105));
i_fz_104 = _mm512_mask_add_pd(i_fz_104, t_23, i_fz_104, _mm512_mul_pd(i_adj_by_r_224, i_dz_105));
__m512d i_adj_by_r_225 = _mm512_mul_pd(_mm512_mul_pd(_mm512_sub_pd(i_recip_a_124, _mm512_mul_pd(i_cos_124, i_recip_b_124)), i_adj_acos_223), i_recip_b_124);
i_fx_100 = _mm512_mask_add_pd(i_fx_100, t_23, i_fx_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_225, i_dx_113)));
i_fy_100 = _mm512_mask_add_pd(i_fy_100, t_23, i_fy_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_225, i_dy_113)));
i_fz_100 = _mm512_mask_add_pd(i_fz_100, t_23, i_fz_100, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_225, i_dz_113)));
__m512d i_adj_by_r_226 = _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(_mm512_mul_pd(i_adj_acos_223, i_recip_a_124), i_recip_b_124));
i_fx_104 = _mm512_mask_add_pd(i_fx_104, t_23, i_fx_104, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_226, i_dx_123)));
i_fy_104 = _mm512_mask_add_pd(i_fy_104, t_23, i_fy_104, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_226, i_dy_123)));
i_fz_104 = _mm512_mask_add_pd(i_fz_104, t_23, i_fz_104, _mm512_sub_pd(_mm512_setzero_pd(), _mm512_mul_pd(i_adj_by_r_226, i_dz_123)));
i_a_109 = _mm512_mask_add_pd(i_a_109, t_23, i_a_109, i_builtin_adj_198);
__m256i t_26 = _mm512_castsi512_si256(_mm512_slli_epi32(i_a_111, 3));
__m512d t_27 = _mm512_add_pd(_mm512_add_pd(_mm512_mul_pd(i_adj_by_r_218, i_dx_113), _mm512_mul_pd(i_adj_by_r_225, i_dx_113)), _mm512_mul_pd(i_adj_by_r_226, i_dx_123));
__m512d t_28 = _mm512_add_pd(_mm512_add_pd(_mm512_mul_pd(i_adj_by_r_218, i_dy_113), _mm512_mul_pd(i_adj_by_r_225, i_dy_113)), _mm512_mul_pd(i_adj_by_r_226, i_dy_123));
__m512d t_29 = _mm512_add_pd(_mm512_add_pd(_mm512_mul_pd(i_adj_by_r_218, i_dz_113), _mm512_mul_pd(i_adj_by_r_225, i_dz_113)), _mm512_mul_pd(i_adj_by_r_226, i_dz_123));
__mmask8 t_25 = t_23;
while (t_25) {
__m512i conf0 = _mm512_maskz_conflict_epi32(t_25, _mm512_castsi256_si512(t_26));
__m512i conf1 = _mm512_broadcastmw_epi32(t_25);
__m512i conf2 = _mm512_and_si512(conf0, conf1);
__mmask8 conf3 = _mm512_mask_testn_epi32_mask(t_25, conf2, conf2);
t_25 = t_25 & (~conf3);
_mm512_mask_i32scatter_pd(&f[0].x, conf3, t_26, _mm512_add_pd(t_27, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_26, &f[0].x, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].y, conf3, t_26, _mm512_add_pd(t_28, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_26, &f[0].y, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].z, conf3, t_26, _mm512_add_pd(t_29, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_26, &f[0].z, 4)), 4);
}
i_i_110 = _mm512_add_epi32(i_i_110, _mm512_set1_epi32(1));
}
i_a_101 = _mm512_mask_add_pd(i_a_101, t_20, i_a_101, i_a_109);
__m256i t_31 = _mm512_castsi512_si256(_mm512_slli_epi32(i_a_103, 3));
__m512d t_32 = i_fx_104;
__m512d t_33 = i_fy_104;
__m512d t_34 = i_fz_104;
__mmask8 t_30 = t_20;
while (t_30) {
__m512i conf0 = _mm512_maskz_conflict_epi32(t_30, _mm512_castsi256_si512(t_31));
__m512i conf1 = _mm512_broadcastmw_epi32(t_30);
__m512i conf2 = _mm512_and_si512(conf0, conf1);
__mmask8 conf3 = _mm512_mask_testn_epi32_mask(t_30, conf2, conf2);
t_30 = t_30 & (~conf3);
_mm512_mask_i32scatter_pd(&f[0].x, conf3, t_31, _mm512_add_pd(t_32, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_31, &f[0].x, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].y, conf3, t_31, _mm512_add_pd(t_33, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_31, &f[0].y, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].z, conf3, t_31, _mm512_add_pd(t_34, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_31, &f[0].z, 4)), 4);
}
i_i_102 = _mm512_add_epi32(i_i_102, _mm512_set1_epi32(1));
}
i_a_98 = _mm512_mask_add_pd(i_a_98, t_2, i_a_98, i_a_101);
__m256i t_36 = _mm512_castsi512_si256(_mm512_slli_epi32(i_i_3, 3));
__m512d t_37 = i_fx_100;
__m512d t_38 = i_fy_100;
__m512d t_39 = i_fz_100;
__mmask8 t_35 = t_2;
while (t_35) {
__m512i conf0 = _mm512_maskz_conflict_epi32(t_35, _mm512_castsi256_si512(t_36));
__m512i conf1 = _mm512_broadcastmw_epi32(t_35);
__m512i conf2 = _mm512_and_si512(conf0, conf1);
__mmask8 conf3 = _mm512_mask_testn_epi32_mask(t_35, conf2, conf2);
t_35 = t_35 & (~conf3);
_mm512_mask_i32scatter_pd(&f[0].x, conf3, t_36, _mm512_add_pd(t_37, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_36, &f[0].x, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].y, conf3, t_36, _mm512_add_pd(t_38, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_36, &f[0].y, 4)), 4);
_mm512_mask_i32scatter_pd(&f[0].z, conf3, t_36, _mm512_add_pd(t_39, _mm512_mask_i32gather_pd(_mm512_undefined_pd(), conf3, t_36, &f[0].z, 4)), 4);
}
}
oevdwl += _mm512_reduce_add_pd(i_a_2);
oevdwl += _mm512_reduce_add_pd(i_a_98);
IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
x, offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
} // end omp
IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
ov0, ov1, ov2, ov3, ov4, ov5);
if (EFLAG) {
ev_global[0] = oevdwl;
ev_global[1] = (acc_t)0.0;
}
if (vflag) {
ev_global[2] = ov0;
ev_global[3] = ov1;
ev_global[4] = ov2;
ev_global[5] = ov3;
ev_global[6] = ov4;
ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
#endif
} // end offload
if (offload)
fix->stop_watch(TIME_OFFLOAD_LATENCY);
else
fix->stop_watch(TIME_HOST_PAIR);
if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
}
/* ---------------------------------------------------------------------- */
void PairSwGenIntel::init_style() {
if (force->newton_pair == 0)
error->all(FLERR, "Pair style sw/gen/intel requires atom IDs");
if (atom->tag_enable == 0)
error->all(FLERR, "Pair style sw/gen/intel requires newton pair on");
int irequest = neighbor->request(this, instance_me);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->ghost = 1;
neighbor->requests[irequest]->intel = 1;
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]);
fix->pair_init_check();
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
pack_force_const(force_const_single, fix->get_mixed_buffers());
fix->get_mixed_buffers()->need_tag(1);
} else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
pack_force_const(force_const_double, fix->get_double_buffers());
fix->get_double_buffers()->need_tag(1);
} else {
pack_force_const(force_const_single, fix->get_single_buffers());
fix->get_single_buffers()->need_tag(1);
}
}
/* ---------------------------------------------------------------------- */
void PairSwGenIntel::allocate() {
allocated = 1;
int n = atom->ntypes;
memory->create(setflag, n+1, n+1, "pair:setflag");
memory->create(type_map, n+1, "pair:typemap");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
memory->create(cutsq, n+1, n+1, "pair:cutsq");
memory->create(cutghost, n+1, n+1, "pair:cutghost");
memory->create(param_A, n+1, n+1, "pair:A");
memory->create(param_a, n+1, n+1, "pair:a");
memory->create(param_B, n+1, n+1, "pair:B");
memory->create(param_p, n+1, n+1, "pair:p");
memory->create(param_q, n+1, n+1, "pair:q");
memory->create(param_epsilon, n+1, n+1, "pair:epsilon");
memory->create(param_sigma, n+1, n+1, "pair:sigma");
memory->create(param_gamma, n+1, n+1, "pair:gamma");
memory->create(param_lambda, n+1, n+1, n+1, "pair:lambda");
memory->create(param_cos_theta0, n+1, n+1, n+1, "pair:cos_theta0");
}
/* ---------------------------------------------------------------------- */
double PairSwGenIntel::init_one(int i, int j) {
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
cutghost[i][j] = cutmax;
cutghost[j][i] = cutmax;
return cutmax;
}
/* ---------------------------------------------------------------------- */
void PairSwGenIntel::settings(int narg, char **arg) {
if (narg != 1) error->all(FLERR, "Illegal pair_style command");
cutmax = atof(arg[0]);
}
/* ---------------------------------------------------------------------- */
void PairSwGenIntel::coeff(int narg, char **arg) {
if (!allocated) allocate();
if (narg != 3 + atom->ntypes)
error->all(FLERR,"Incorrect args for pair coefficients");
// insure I,J args are * *
if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0)
error->all(FLERR, "Incorrect args for pair coefficients");
for (int i = 3; i < narg; i++) {
}
char * file = arg[2];
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(file);
if (fp == NULL) {
char str[128];
sprintf(str, "Cannot open potential file %s",file);
error->one(FLERR,str);
}
}
const int MAXLINE = 1024; char line[MAXLINE],*ptr;
int n, eof = 0;
const int MAX_WORDS = 128;
char * words[MAX_WORDS] = {0};
int next_word = 0;
int read_header = 0; // 0 = read data, 1 = read header
while (1) {
if (comm->me == 0) {
ptr = fgets(line,MAXLINE,fp);
if (ptr == NULL) {
eof = 1;
fclose(fp);
} else n = strlen(line) + 1;
}
MPI_Bcast(&eof,1,MPI_INT,0,world);
if (eof) break;
MPI_Bcast(&n,1,MPI_INT,0,world);
MPI_Bcast(line,n,MPI_CHAR,0,world);
// strip comment, skip line if blank
if ((ptr = strchr(line,'#'))) *ptr = '\0';
char *word = strtok(line," \t\n\r\f");
while (word) {
if (next_word > MAX_WORDS) error->all(FLERR, "Too many words in line.");
free(words[next_word]);
words[next_word] = strdup(word);
int is_header = isalpha(words[next_word][0]);
if ((read_header == 0) && is_header) {
file_process_line(next_word, words, arg + 3 - 1);
if (next_word != 0) {
words[0] = words[next_word];
words[next_word] = NULL;
}
next_word = 0;
read_header = 1;
} else read_header = is_header;
next_word += 1;
word = strtok(NULL, " \t\n\r\f");
}
}
file_process_line(next_word, words, arg + 3 - 1);
n = atom->ntypes;
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
// set setflag i,j for type pairs where both are mapped to elements
int count = 0;
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
if ((strcmp("NULL", arg[i + 3 - 1]) != 0) && (strcmp("NULL", arg[j + 3 - 1]) != 0)) {
setflag[i][j] = 1;
count++;
}
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}
/* ---------------------------------------------------------------------- */
void PairSwGenIntel::file_process_line(int narg, char **arg, char **coeff_arg) {
if (narg == 0) return;
const char * SPLINE_PREFIX = "spline:";
if (strncmp(arg[0], SPLINE_PREFIX, strlen(SPLINE_PREFIX)) == 0) {
return;
}
int num_header = 0;
while (isalpha(arg[num_header][0])) num_header += 1;
if (2 == num_header) {
for (int i_0 = 1; i_0 <= this->atom->ntypes; i_0++) {
if (strcmp(coeff_arg[i_0], arg[0]) != 0) continue;
for (int i_1 = 1; i_1 <= this->atom->ntypes; i_1++) {
if (strcmp(coeff_arg[i_1], arg[1]) != 0) continue;
this->param_A[i_0][i_1] = atof(arg[2]);
this->param_a[i_0][i_1] = atof(arg[3]);
this->param_B[i_0][i_1] = atof(arg[4]);
this->param_p[i_0][i_1] = atof(arg[5]);
this->param_q[i_0][i_1] = atof(arg[6]);
this->param_epsilon[i_0][i_1] = atof(arg[7]);
this->param_sigma[i_0][i_1] = atof(arg[8]);
this->param_gamma[i_0][i_1] = atof(arg[9]);
}
}
return;
}
if (3 == num_header) {
for (int i_0 = 1; i_0 <= this->atom->ntypes; i_0++) {
if (strcmp(coeff_arg[i_0], arg[0]) != 0) continue;
for (int i_1 = 1; i_1 <= this->atom->ntypes; i_1++) {
if (strcmp(coeff_arg[i_1], arg[1]) != 0) continue;
for (int i_2 = 1; i_2 <= this->atom->ntypes; i_2++) {
if (strcmp(coeff_arg[i_2], arg[2]) != 0) continue;
this->param_lambda[i_0][i_1][i_2] = atof(arg[3]);
this->param_cos_theta0[i_0][i_1][i_2] = atof(arg[4]);
}
}
}
return;
}
error->all(FLERR, "Could not process file input.");
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void PairSwGenIntel::pack_force_const(
ForceConst<flt_t> &fc,
IntelBuffers<flt_t,acc_t> *buffers
) {
int tp1 = atom->ntypes + 1;
fc.set_ntypes(tp1,memory,-1);
buffers->set_ntypes(tp1, 1);
flt_t **cutneighsq = buffers->get_cutneighsq();
// Repeat cutsq calculation because done after call to init_style
double cut, cutneigh;
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
cut = init_one(i,j);
cutneigh = cut + neighbor->skin;
cutsq[i][j] = cutsq[j][i] = cut*cut;
cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
}
}
}
}
template <class flt_t>
void PairSwGenIntel::ForceConst<flt_t>::set_ntypes(
const int ntypes,
Memory *memory,
const int cop
) {
}