#include "pair_sw_intel.h"
#ifdef _LMP_INTEL_OFFLOAD
#pragma offload_attribute(push,target(mic))
#endif
#include <cmath>
#ifdef _LMP_INTEL_OFFLOAD
#pragma offload_attribute(pop)
#endif
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "modify.h"
#include "suffix.h"
#ifdef LMP_USE_AVXCD
#include "intel_simd.h"
using namespace ip_simd;
#endif
using namespace LAMMPS_NS;
#define FC_PACKED0_T typename ForceConst<flt_t>::fc_packed0
#define FC_PACKED1_T typename ForceConst<flt_t>::fc_packed1
#define FC_PACKED1p2_T typename ForceConst<flt_t>::fc_packed1p2
#define FC_PACKED2_T typename ForceConst<flt_t>::fc_packed2
#define FC_PACKED3_T typename ForceConst<flt_t>::fc_packed3
#define MAXLINE 1024
#define DELTA 4
PairSWIntel::PairSWIntel(LAMMPS *lmp) : PairSW(lmp)
{
suffix_flag |= Suffix::INTEL;
}
PairSWIntel::~PairSWIntel()
{
}
void PairSWIntel::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 PairSWIntel::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");
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;
if (_onetype) {
if (_spq) {
if (eflag) {
eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (eflag) {
eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end);
eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end);
eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
} else {
if (_spq) {
if (eflag) {
eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (eflag) {
eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end);
eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end);
eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
}
#ifndef LMP_USE_AVXCD
template <int SPQ,int ONETYPE,int EFLAG,class flt_t,class acc_t>
void PairSWIntel::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 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 ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const firstneigh = list->firstneigh[ilist[0]];
int *nhalf, *cnum;
buffers->get_list_data3(list, nhalf, cnum);
const int * _noalias const numneighhalf = nhalf;
const int * _noalias const cnumneigh = cnum;
const FC_PACKED0_T * _noalias const p2 = fc.p2[0];
const FC_PACKED1_T * _noalias const p2f = fc.p2f[0];
const FC_PACKED1p2_T * _noalias const p2f2 = fc.p2f2[0];
const FC_PACKED2_T * _noalias const p2e = fc.p2e[0];
const FC_PACKED3_T * _noalias const p3 = fc.p3[0][0];
flt_t * _noalias const ccachex = buffers->get_ccachex();
flt_t * _noalias const ccachey = buffers->get_ccachey();
flt_t * _noalias const ccachez = buffers->get_ccachez();
flt_t * _noalias const ccachew = buffers->get_ccachew();
int * _noalias const ccachei = buffers->get_ccachei();
int * _noalias const ccachej = buffers->get_ccachej();
const int ccache_stride = _ccache_stride;
const int ntypes = atom->ntypes + 1;
const int eatom = this->eflag_atom;
const int onetype = _onetype;
const int onetype3 = _onetype3;
int x_size, q_size, f_stride, ev_size, separate_flag;
IP_PRE_get_transfern(ago, 1, 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;
#ifdef _LMP_INTEL_OFFLOAD
double *timer_compute = fix->off_watch_pair();
int *overflow = fix->get_off_overflow_flag();
if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
#pragma offload target(mic:_cop) if(offload) \
in(p2,p2f,p2f2,p2e,p3:length(0) alloc_if(0) free_if(0)) \
in(firstneigh:length(0) alloc_if(0) free_if(0)) \
in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(ilist:length(0) alloc_if(0) free_if(0)) \
in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
in(ccache_stride,nthreads,inum,nall,ntypes,vflag,eatom,offload,onetype3) \
in(astart,nlocal,f_stride,minlocal,separate_flag,onetype) \
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
out(timer_compute:length(1) alloc_if(0) free_if(0)) \
signal(f_start)
#endif
{
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime();
#endif
IP_PRE_repack_for_offload(1, separate_flag, nlocal, nall,
f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
if (EFLAG || vflag)
oevdwl = ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
#if defined(_OPENMP)
#pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int iifrom, iip, iito, tid;
IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
const int toffs = tid * ccache_stride;
flt_t * _noalias const tdelx = ccachex + toffs;
flt_t * _noalias const tdely = ccachey + toffs;
flt_t * _noalias const tdelz = ccachez + toffs;
flt_t * _noalias const trsq = ccachew + toffs;
int * _noalias const tj = ccachei + toffs;
int * _noalias const tjtype = ccachej + toffs;
flt_t cutsq, cut, powerp, powerq, sigma, c1, c2, c3, c4, c5, c6;
flt_t sigma_gamma, costheta, lambda_epsilon, lambda_epsilon2;
if (ONETYPE) {
cutsq = p2[onetype].cutsq;
cut = p2f[onetype].cut;
sigma = p2f[onetype].sigma;
c1 = p2f2[onetype].c1;
c2 = p2f2[onetype].c2;
c3 = p2f2[onetype].c3;
c4 = p2f2[onetype].c4;
sigma_gamma = p2[onetype].sigma_gamma;
costheta = p3[onetype3].costheta;
lambda_epsilon = p3[onetype3].lambda_epsilon;
lambda_epsilon2 = p3[onetype3].lambda_epsilon2;
if (SPQ == 0) {
powerp = p2f[onetype].powerp;
powerq = p2f[onetype].powerq;
}
if (EFLAG) {
c5 = p2e[onetype].c5;
c6 = p2e[onetype].c6;
}
}
for (int ii = iifrom; ii < iito; ii += iip) {
const int i = ilist[ii];
int itype, itype_offset;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
if (!ONETYPE) {
itype = x[i].w;
itype_offset = itype * ntypes;
}
const int * _noalias const jlist = firstneigh + cnumneigh[ii];
const int jnum = numneigh[i];
const int jnumhalf = numneighhalf[ii];
acc_t fxtmp, fytmp, fztmp, fwtmp;
acc_t sevdwl;
fxtmp = fytmp = fztmp = (acc_t)0.0;
if (EFLAG) fwtmp = sevdwl = (acc_t)0;
int ejnum = 0, ejnumhalf = 0;
#pragma vector aligned
#pragma ivdep
for (int jj = 0; jj < jnum; jj++) {
int j = jlist[jj];
j &= NEIGHMASK;
const flt_t delx = x[j].x - xtmp;
const flt_t dely = x[j].y - ytmp;
const flt_t delz = x[j].z - ztmp;
int jtype, ijtype;
if (!ONETYPE) {
jtype = x[j].w;
ijtype = itype_offset + jtype;
cutsq = p2[ijtype].cutsq;
}
const flt_t rsq1 = delx * delx + dely * dely + delz * delz;
if (rsq1 < cutsq) {
tdelx[ejnum] = delx;
tdely[ejnum] = dely;
tdelz[ejnum] = delz;
trsq[ejnum] = rsq1;
tj[ejnum] = j;
if (!ONETYPE) tjtype[ejnum] = jtype;
ejnum++;
if (jj < jnumhalf) ejnumhalf++;
}
}
int ejnum_pad = ejnum;
IP_PRE_neighbor_pad(ejnum_pad, offload);
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
avg=INTEL_COMPILE_WIDTH/2
#endif
for (int jj = ejnum; jj < ejnum_pad; jj++) {
tdelx[jj] = (flt_t)0.0;
tdely[jj] = (flt_t)0.0;
tdelz[jj] = (flt_t)0.0;
trsq[jj] = p2[3].cutsq + (flt_t)1.0;
tj[jj] = nall;
if (!ONETYPE) tjtype[jj] = 0;
}
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl)
#endif
for (int jj = 0; jj < ejnum_pad; jj++) {
acc_t fjxtmp, fjytmp, fjztmp, fjtmp;
fjxtmp = fjytmp = fjztmp = (acc_t)0.0;
if (EFLAG) fjtmp = (acc_t)0.0;
int ijtype;
if (!ONETYPE) ijtype = tjtype[jj] + itype_offset;
const flt_t rsq1 = trsq[jj];
const flt_t rinvsq1 = (flt_t)1.0 / rsq1;
const flt_t r1 = (flt_t)1.0/sqrt(rinvsq1);
if (!ONETYPE) cut = p2f[ijtype].cut;
const flt_t rainv1 = (flt_t)1.0 / (r1 - cut);
flt_t rp, rq;
if (SPQ == 1) {
rp = r1 * r1;
rp *= rp;
rp = (flt_t)1.0 / rp;
rq = (flt_t)1.0;
} else {
if (!ONETYPE) {
powerp = p2f[ijtype].powerp;
powerq = p2f[ijtype].powerq;
}
rp = std::pow(r1, powerp);
rq = std::pow(r1, powerq);
}
if (!ONETYPE) {
sigma = p2f[ijtype].sigma;
c1 = p2f2[ijtype].c1;
c2 = p2f2[ijtype].c2;
c3 = p2f2[ijtype].c3;
c4 = p2f2[ijtype].c4;
}
const flt_t rainvsq = rainv1 * rainv1 * r1;
flt_t expsrainv = exp(sigma * rainv1);
if (jj >= ejnumhalf) expsrainv = (flt_t)0.0;
const flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
rainvsq) * expsrainv * rinvsq1;
const flt_t delx = tdelx[jj];
const flt_t dely = tdely[jj];
const flt_t delz = tdelz[jj];
const flt_t fpx = fpair * delx;
fxtmp -= fpx;
fjxtmp += fpx;
const flt_t fpy = fpair * dely;
fytmp -= fpy;
fjytmp += fpy;
const flt_t fpz = fpair * delz;
fztmp -= fpz;
fjztmp += fpz;
if (EFLAG) {
flt_t evdwl;
if (!ONETYPE) {
c5 = p2e[ijtype].c5;
c6 = p2e[ijtype].c6;
}
evdwl = (c5 * rp - c6 * rq) * expsrainv;
sevdwl += evdwl;
if (eatom) {
fwtmp += (flt_t)0.5 * evdwl;
fjtmp += (flt_t)0.5 * evdwl;
}
}
int ijkoff;
if (!ONETYPE) {
sigma_gamma = p2[ijtype].sigma_gamma;
ijkoff = ijtype * ntypes;
}
flt_t gsrainv1 = sigma_gamma * rainv1;
flt_t gsrainvsq1 = gsrainv1 * rainv1 / r1;
flt_t expgsrainv1 = exp(gsrainv1);
for (int kk = 0; kk < ejnum; kk++) {
int iktype, ijktype;
if (!ONETYPE) {
iktype = tjtype[kk];
ijktype = ijkoff + iktype;
iktype += itype_offset;
cut = p2[iktype].cut;
sigma_gamma = p2[iktype].sigma_gamma;
costheta = p3[ijktype].costheta;
lambda_epsilon = p3[ijktype].lambda_epsilon;
lambda_epsilon2 = p3[ijktype].lambda_epsilon2;
}
flt_t delr2[3];
delr2[0] = tdelx[kk];
delr2[1] = tdely[kk];
delr2[2] = tdelz[kk];
const flt_t rsq2 = trsq[kk];
const flt_t rinvsq2 = (flt_t)1.0 / rsq2;
const flt_t r2 = (flt_t)1.0 / sqrt(rinvsq2);
const flt_t rainv2 = (flt_t)1.0 / (r2 - cut);
const flt_t gsrainv2 = sigma_gamma * rainv2;
const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
const flt_t expgsrainv2 = exp(gsrainv2);
const flt_t rinv12 = (flt_t)1.0 / (r1 * r2);
const flt_t cs = (delx * delr2[0] + dely * delr2[1] +
delz * delr2[2]) * rinv12;
const flt_t delcs = cs - costheta;
const flt_t delcssq = delcs*delcs;
flt_t kfactor;
if (jj == kk || jj >= ejnum) kfactor = (flt_t)0.0;
else kfactor = (flt_t)1.0;
const flt_t facexp = expgsrainv1*expgsrainv2*kfactor;
const flt_t facrad = lambda_epsilon * facexp * delcssq;
const flt_t frad1 = facrad*gsrainvsq1;
const flt_t frad2 = facrad*gsrainvsq2;
const flt_t facang = lambda_epsilon2 * facexp * delcs;
const flt_t facang12 = rinv12*facang;
const flt_t csfacang = cs*facang;
const flt_t csfac1 = rinvsq1*csfacang;
const flt_t fjx = delx*(frad1+csfac1)-delr2[0]*facang12;
const flt_t fjy = dely*(frad1+csfac1)-delr2[1]*facang12;
const flt_t fjz = delz*(frad1+csfac1)-delr2[2]*facang12;
fxtmp -= fjx;
fytmp -= fjy;
fztmp -= fjz;
fjxtmp += fjx;
fjytmp += fjy;
fjztmp += fjz;
if (EFLAG) {
const flt_t evdwl = facrad * (flt_t)0.5;
sevdwl += evdwl;
if (eatom) {
fwtmp += (acc_t)0.33333333 * evdwl;
fjtmp += (acc_t)0.33333333 * facrad;
}
}
} const int j = tj[jj];
f[j].x += fjxtmp;
f[j].y += fjytmp;
f[j].z += fjztmp;
if (EFLAG)
if (eatom) f[j].w += fjtmp;
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
if (EFLAG) {
f[i].w += fwtmp;
oevdwl += sevdwl;
}
}
IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
x, offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
}
IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
ov0, ov1, ov2, ov3, ov4, ov5);
if (EFLAG || vflag) {
ev_global[0] = oevdwl;
ev_global[1] = (acc_t)0.0;
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
} 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);
}
#else
template <int SPQ,int ONETYPE,int EFLAG,class flt_t,class acc_t>
void PairSWIntel::eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc, const int astart,
const int aend)
{
typedef typename SIMD_type<flt_t>::SIMD_vec SIMD_flt_t;
typedef typename SIMD_type<acc_t>::SIMD_vec SIMD_acc_t;
const int swidth = SIMD_type<flt_t>::width();
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 ilist = list->ilist;
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const firstneigh = list->firstneigh[ilist[0]];
int *nhalf, *cnum;
buffers->get_list_data3(list, nhalf, cnum);
const int * _noalias const numneighhalf = nhalf;
const int * _noalias const cnumneigh = cnum;
const FC_PACKED0_T * _noalias const p2 = fc.p2[0];
const FC_PACKED1_T * _noalias const p2f = fc.p2f[0];
const FC_PACKED1p2_T * _noalias const p2f2 = fc.p2f2[0];
const FC_PACKED2_T * _noalias const p2e = fc.p2e[0];
const FC_PACKED3_T * _noalias const p3 = fc.p3[0][0];
flt_t * _noalias const ccachex = buffers->get_ccachex();
flt_t * _noalias const ccachey = buffers->get_ccachey();
flt_t * _noalias const ccachez = buffers->get_ccachez();
flt_t * _noalias const ccachew = buffers->get_ccachew();
int * _noalias const ccachei = buffers->get_ccachei();
int * _noalias const ccachej = buffers->get_ccachej();
acc_t * _noalias const ccachef = buffers->get_ccachef();
const int ccache_stride = _ccache_stride;
const int ccache_stride3 = _ccache_stride3;
const int ntypes = atom->ntypes + 1;
const int eatom = this->eflag_atom;
int x_size, q_size, f_stride, ev_size, separate_flag;
IP_PRE_get_transfern(ago, 1, 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;
#ifdef _LMP_INTEL_OFFLOAD
double *timer_compute = fix->off_watch_pair();
int *overflow = fix->get_off_overflow_flag();
if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
#pragma offload target(mic:_cop) if(offload) \
in(p2,p2f,p2f2,p2e,p3:length(0) alloc_if(0) free_if(0)) \
in(firstneigh:length(0) alloc_if(0) free_if(0)) \
in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(ilist:length(0) alloc_if(0) free_if(0)) \
in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej,ccachef:length(0) alloc_if(0) free_if(0)) \
in(ccache_stride,nthreads,inum,nall,ntypes,vflag,eatom,offload) \
in(astart,nlocal,f_stride,minlocal,separate_flag) \
in(ccache_stride3) \
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
out(timer_compute:length(1) alloc_if(0) free_if(0)) \
signal(f_start)
#endif
{
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime();
#endif
IP_PRE_repack_for_offload(1, separate_flag, nlocal, nall,
f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
if (EFLAG || vflag)
oevdwl = ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
#if defined(_OPENMP)
#pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int iifrom, iip, iito, tid;
IP_PRE_omp_stride_id_vec(iifrom, iip, iito, tid, inum, nthreads,
swidth);
iifrom += astart;
iito += astart;
FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
const int toffs = tid * ccache_stride;
flt_t * _noalias const tdelx = ccachex + toffs;
flt_t * _noalias const tdely = ccachey + toffs;
flt_t * _noalias const tdelz = ccachez + toffs;
flt_t * _noalias const trsq = ccachew + toffs;
int * _noalias const tj = ccachei + toffs;
int * _noalias const tjtype = ccachej + toffs;
acc_t * _noalias const tf = ccachef + tid * ccache_stride3;
SIMD_flt_t cutsq, cut, powerp, powerq, sigma, c1, c2, c3,c4, c5, c6;
SIMD_flt_t sigma_gamma, costheta, lambda_epsilon, lambda_epsilon2;
if (ONETYPE) {
cutsq = SIMD_set(p2[_onetype].cutsq);
cut = SIMD_set(p2f[_onetype].cut);
sigma = SIMD_set(p2f[_onetype].sigma);
c1 = SIMD_set(p2f2[_onetype].c1);
c2 = SIMD_set(p2f2[_onetype].c2);
c3 = SIMD_set(p2f2[_onetype].c3);
c4 = SIMD_set(p2f2[_onetype].c4);
sigma_gamma = SIMD_set(p2[_onetype].sigma_gamma);
costheta = SIMD_set(p3[_onetype3].costheta);
lambda_epsilon = SIMD_set(p3[_onetype3].lambda_epsilon);
lambda_epsilon2 = SIMD_set(p3[_onetype3].lambda_epsilon2);
if (SPQ == 0) {
powerp = SIMD_set(p2f[_onetype].powerp);
powerq = SIMD_set(p2f[_onetype].powerq);
}
if (EFLAG) {
c5 = SIMD_set(p2e[_onetype].c5);
c6 = SIMD_set(p2e[_onetype].c6);
}
}
acc_t * const dforce = &(f[0].x);
for (int i = iifrom; i < iito; i += iip) {
SIMD_int ilistv = SIMD_load(ilist + i);
SIMD_int goffset = ilistv * 16;
SIMD_mask imask;
if (swidth == 16)
imask = 0xFFFF;
else
imask = 0xFF;
const int rem = iito - i;
if (rem < swidth) imask = imask >> (swidth - rem);
SIMD_flt_t xtmp, ytmp, ztmp;
SIMD_int itype, itype_offset;
if (ONETYPE)
SIMD_atom_gather(imask, &(x[0].x), goffset, xtmp, ytmp, ztmp);
else {
SIMD_atom_gather(imask, &(x[0].x), goffset, xtmp, ytmp, ztmp, itype);
itype_offset = itype * ntypes;
}
#ifdef LMP_INTEL_3BODY_FAST
const int* ng = firstneigh + cnumneigh[i] - swidth;
const SIMD_int jnum = SIMD_loadz(imask, numneigh + i);
#else
SIMD_int ng = SIMD_load(cnumneigh + i);
const SIMD_int jnum = SIMD_gatherz(imask, numneigh, ilistv);
ng = ng - 1;
#endif
const SIMD_int jnumhalf = SIMD_loadz(imask, numneighhalf + i);
const int jnum_max = SIMD_max(jnum);
SIMD_acc_t fxtmp = SIMD_set((acc_t)0);
SIMD_acc_t fytmp = SIMD_set((acc_t)0);
SIMD_acc_t fztmp = SIMD_set((acc_t)0);
SIMD_acc_t fwtmp, fxtmp2, fytmp2, fztmp2, fwtmp2;
if (is_same<flt_t,acc_t>::value == 0) {
fxtmp2 = SIMD_set((acc_t)0);
fytmp2 = SIMD_set((acc_t)0);
fztmp2 = SIMD_set((acc_t)0);
if (EFLAG) fwtmp2 = SIMD_set((acc_t)0);
}
SIMD_acc_t sevdwl;
if (EFLAG) {
fwtmp = SIMD_set((acc_t)0);
sevdwl = SIMD_set((acc_t)0);
}
SIMD_int ejnum = SIMD_set(0);
SIMD_int ejnumhalf = SIMD_set(0);
SIMD_int coffset = SIMD_set(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10,
11, 12, 13, 14, 15);
for (int jj = 0; jj < jnum_max; jj++) {
SIMD_mask jmask = jj < jnum;
#ifdef LMP_INTEL_3BODY_FAST
ng += swidth;
SIMD_int j = SIMD_load(ng);
#else
ng = ng + 1;
SIMD_int j = SIMD_gather(jmask, firstneigh, ng);
#endif
j = j & SIMD_set(NEIGHMASK);
const SIMD_int joffset = j << 4;
SIMD_flt_t delx, dely, delz;
SIMD_int jtype, ijtype;
if (ONETYPE)
SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz);
else {
SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz,
jtype);
ijtype = (jtype + itype_offset) << 2;
cutsq = SIMD_gather(jmask, &(p2[0].cutsq), ijtype);
}
delx = delx - xtmp;
dely = dely - ytmp;
delz = delz - ztmp;
SIMD_flt_t rsq1 = delx * delx;
rsq1 = SIMD_fma(dely, dely, rsq1);
rsq1 = SIMD_fma(delz, delz, rsq1);
const SIMD_mask rmask = SIMD_lt(jmask, rsq1, cutsq);
SIMD_scatter(rmask, tdelx, coffset, delx);
SIMD_scatter(rmask, tdely, coffset, dely);
SIMD_scatter(rmask, tdelz, coffset, delz);
SIMD_scatter(rmask, trsq, coffset, rsq1);
SIMD_scatter(rmask, tj, coffset, j);
if (!ONETYPE) SIMD_scatter(rmask, tjtype, coffset, jtype);
ejnum = SIMD_add(rmask, ejnum, 1);
coffset = SIMD_add(rmask, coffset, swidth);
const SIMD_mask hmask = SIMD_lt(rmask, SIMD_set(jj), jnumhalf);
ejnumhalf = SIMD_add(hmask, ejnumhalf, 1);
}
const int ejnum_max = SIMD_max(ejnum);
const int ejnumhalf_max = SIMD_max(ejnumhalf);
memset(tf, 0, ejnum_max * sizeof(acc_t) * swidth * 3);
for (int jj = 0; jj < ejnum_max; jj++) {
SIMD_int ijtype;
const int coffset = jj * swidth;
if (!ONETYPE) {
ijtype = SIMD_load(tjtype + coffset);
ijtype = (ijtype + itype_offset) << 2;
cut = SIMD_gather(&(p2f[0].cut), ijtype);
}
SIMD_acc_t fjxtmp = SIMD_set((acc_t)0);
SIMD_acc_t fjytmp = SIMD_set((acc_t)0);
SIMD_acc_t fjztmp = SIMD_set((acc_t)0);
SIMD_acc_t fjtmp, fjxtmp2, fjytmp2, fjztmp2, fjtmp2;
if (EFLAG) fjtmp = SIMD_set((acc_t)0.0);
if (is_same<flt_t,acc_t>::value == 0) {
fjxtmp2 = SIMD_set((acc_t)0);
fjytmp2 = SIMD_set((acc_t)0);
fjztmp2 = SIMD_set((acc_t)0);
if (EFLAG) fjtmp2 = SIMD_set((acc_t)0.0);
}
const SIMD_flt_t delx = SIMD_load(tdelx + coffset);
const SIMD_flt_t dely = SIMD_load(tdely + coffset);
const SIMD_flt_t delz = SIMD_load(tdelz + coffset);
const SIMD_flt_t rsq1 = SIMD_load(trsq + coffset);
const SIMD_flt_t rinvsq1 = SIMD_rcp(rsq1);
const SIMD_flt_t r1 = SIMD_invsqrt(rinvsq1);
const SIMD_flt_t rainv1 = SIMD_rcp(r1 - cut);
if (jj < ejnumhalf_max) {
SIMD_flt_t rp, rq;
if (SPQ == 1) {
rp = r1 * r1;
rp = rp * rp;
rp = SIMD_rcp(rp);
rq = SIMD_set((flt_t)1.0);
} else {
if (!ONETYPE) {
powerp = SIMD_gather(&(p2f[0].powerp), ijtype);
powerq = SIMD_gather(&(p2f[0].powerq), ijtype);
}
rp = SIMD_pow(r1, powerp);
rq = SIMD_pow(r1, powerq);
}
if (!ONETYPE) {
sigma = SIMD_gather(&(p2f[0].sigma), ijtype);
c1 = SIMD_gather(&(p2f2[0].c1), ijtype);
c2 = SIMD_gather(&(p2f2[0].c2), ijtype);
c3 = SIMD_gather(&(p2f2[0].c3), ijtype);
c4 = SIMD_gather(&(p2f2[0].c4), ijtype);
}
const SIMD_flt_t rainvsq = rainv1 * rainv1 * r1;
const SIMD_flt_t expsrainv = SIMD_exp(sigma * rainv1);
const SIMD_flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
rainvsq) * expsrainv * rinvsq1;
const SIMD_flt_t fjx = delx * fpair;
const SIMD_flt_t fjy = dely * fpair;
const SIMD_flt_t fjz = delz * fpair;
const SIMD_mask hmask = jj < ejnumhalf;
SIMD_accumulate3(hmask, fjx, fjy, fjz, fxtmp, fytmp, fztmp,
fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
fztmp2, fjxtmp2, fjytmp2, fjztmp2);
if (EFLAG) {
if (!ONETYPE) {
c5 = SIMD_gather(&(p2e[0].c5), ijtype);
c6 = SIMD_gather(&(p2e[0].c6), ijtype);
}
SIMD_flt_t evdwl;
evdwl = (c5 * rp - c6 * rq) * expsrainv;
SIMD_acc_energy3(hmask, evdwl, eatom, sevdwl, fwtmp, fjtmp,
fwtmp2, fjtmp2);
}
}
SIMD_int ijkoff;
if (!ONETYPE) {
sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), ijtype);
ijkoff = ijtype * ntypes;
}
const SIMD_flt_t gsrainv1 = sigma_gamma * rainv1;
const SIMD_flt_t gsrainvsq1 = gsrainv1 * rainv1 / r1;
const SIMD_flt_t expgsrainv1 = SIMD_exp(gsrainv1);
const SIMD_mask jmask = jj < ejnum;
for (int kk = jj+1; kk < ejnum_max; kk++) {
SIMD_int iktype, ijktype;
const int kcoffset = kk * swidth;
if (!ONETYPE) {
iktype = SIMD_load(tjtype + kcoffset);
ijktype = ijkoff + (iktype << 2);
iktype = (iktype + itype_offset) << 2;
cut = SIMD_gather(&(p2[0].cut), iktype);
sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), iktype);
costheta = SIMD_gather(&(p3[0].costheta), ijktype);
lambda_epsilon = SIMD_gather(&(p3[0].lambda_epsilon), ijktype);
lambda_epsilon2 = SIMD_gather(&(p3[0].lambda_epsilon2), ijktype);
}
const SIMD_flt_t delr2x = SIMD_load(tdelx + kcoffset);
const SIMD_flt_t delr2y = SIMD_load(tdely + kcoffset);
const SIMD_flt_t delr2z = SIMD_load(tdelz + kcoffset);
const SIMD_flt_t rsq2 = SIMD_load(trsq + kcoffset);
const SIMD_flt_t rinvsq2 = SIMD_rcp(rsq2);
const SIMD_flt_t r2 = SIMD_invsqrt(rinvsq2);
const SIMD_flt_t rainv2 = SIMD_rcp(r2 - cut);
const SIMD_flt_t gsrainv2 = sigma_gamma * rainv2;
const SIMD_flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
const SIMD_flt_t expgsrainv2 = SIMD_exp(gsrainv2);
const SIMD_flt_t rinv12 = SIMD_rcp(r1 * r2);
const SIMD_flt_t cs = (delx * delr2x + dely * delr2y +
delz * delr2z) * rinv12;
const SIMD_flt_t delcs = cs - costheta;
const SIMD_flt_t delcssq = delcs*delcs;
const SIMD_flt_t facexp = expgsrainv1*expgsrainv2;
const SIMD_flt_t facrad = lambda_epsilon * facexp * delcssq;
const SIMD_flt_t frad1 = facrad * gsrainvsq1;
const SIMD_flt_t frad2 = facrad * gsrainvsq2;
const SIMD_flt_t facang = lambda_epsilon2 * facexp * delcs;
const SIMD_flt_t facang12 = rinv12 * facang;
const SIMD_flt_t csfacang = cs * facang;
const SIMD_flt_t csfac1 = rinvsq1 * csfacang;
const SIMD_flt_t fjx = delx * (frad1 + csfac1)-delr2x*facang12;
const SIMD_flt_t fjy = dely * (frad1 + csfac1)-delr2y*facang12;
const SIMD_flt_t fjz = delz * (frad1 + csfac1)-delr2z*facang12;
const SIMD_flt_t csfac2 = rinvsq2 * csfacang;
SIMD_flt_t fkx = delx * facang12 - delr2x * (frad2 + csfac2);
SIMD_flt_t fky = dely * facang12 - delr2y * (frad2 + csfac2);
SIMD_flt_t fkz = delz * facang12 - delr2z * (frad2 + csfac2);
const SIMD_mask kmask = SIMD_lt(jmask, kk, ejnum);
SIMD_acc_cache3(kmask, fjx, fjy, fjz, fkx, fky, fkz, fxtmp, fytmp,
fztmp, fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
fztmp2, fjxtmp2, fjytmp2, fjztmp2,
tf + kcoffset * 3, swidth);
if (EFLAG) {
SIMD_int k;
if (eatom) {
k = SIMD_load(tj + kcoffset);
k = k << 4;
}
SIMD_acc_three(kmask, facrad, eatom, sevdwl, fwtmp, fjtmp,
fwtmp2, fjtmp2, k, dforce);
}
} if (is_same<flt_t,acc_t>::value == 1)
SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp);
else
SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp,
fjxtmp2, fjytmp2, fjztmp2);
if (EFLAG) {
if (eatom) {
SIMD_int j = SIMD_load(tj + coffset);
j = j << 4;
SIMD_jeng_update(jmask, dforce + 3, j, fjtmp);
if (is_same<flt_t,acc_t>::value == 0)
SIMD_jeng_update_hi(jmask, dforce + 3, j, fjtmp2);
}
}
}
for (int jj = 0; jj < ejnum_max; jj++) {
const int coffset = jj * swidth;
const SIMD_mask jmask = jj < ejnum;
const SIMD_int j = SIMD_load(tj + coffset);
const SIMD_int joffset = j << 4;
SIMD_acc_t fjxtmp, fjytmp, fjztmp, fjxtmp2, fjytmp2, fjztmp2;
int foffset = swidth;
if (is_same<flt_t,acc_t>::value == 0) foffset = foffset >> 1;
acc_t *p = tf + coffset * 3;
fjxtmp = SIMD_load(p);
if (is_same<flt_t,acc_t>::value == 0) {
p = p + foffset;
fjxtmp2 = SIMD_load(p);
}
p = p + foffset;
fjytmp = SIMD_load(p);
if (is_same<flt_t,acc_t>::value == 0) {
p = p + foffset;
fjytmp2 = SIMD_load(p);
}
p = p + foffset;
fjztmp = SIMD_load(p);
if (is_same<flt_t,acc_t>::value == 0) {
p = p + foffset;
fjztmp2 = SIMD_load(p);
}
SIMD_conflict_pi_reduce3(jmask, joffset, fjxtmp, fjytmp, fjztmp);
SIMD_jforce_update(jmask, dforce, joffset, fjxtmp, fjytmp,
fjztmp);
if (is_same<flt_t,acc_t>::value == 0) {
SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
SIMD_mask jmask2 = jmask >> 8;
SIMD_conflict_pi_reduce3(jmask2, joffset2, fjxtmp2, fjytmp2,
fjztmp2);
SIMD_jforce_update(jmask2, dforce, joffset2, fjxtmp2, fjytmp2,
fjztmp2);
}
}
SIMD_iforce_update(imask, &(f[0].x), goffset, fxtmp, fytmp, fztmp,
EFLAG, eatom, fwtmp);
if (is_same<flt_t,acc_t>::value == 0) {
imask = imask >> 8;
SIMD_int goffset2 = _mm512_shuffle_i32x4(goffset, goffset, 238);
SIMD_iforce_update(imask, &(f[0].x), goffset2, fxtmp2, fytmp2,
fztmp2, EFLAG, eatom, fwtmp2);
}
if (EFLAG) oevdwl += SIMD_sum(sevdwl);
}
IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
x, offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
}
IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
ov0, ov1, ov2, ov3, ov4, ov5);
if (EFLAG || vflag) {
ev_global[0] = oevdwl;
ev_global[1] = (acc_t)0.0;
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
} 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);
}
#endif
void PairSWIntel::allocate()
{
PairSW::allocate();
}
void PairSWIntel::init_style()
{
PairSW::init_style();
neighbor->requests[neighbor->nrequest-1]->intel = 1;
map[0] = map[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(true);
#ifdef _LMP_INTEL_OFFLOAD
_cop = fix->coprocessor_number();
#endif
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);
}
#ifdef _LMP_INTEL_OFFLOAD
if (fix->offload_noghost())
error->all(FLERR,"The 'ghost no' option cannot be used with sw/intel.");
#endif
#if defined(__INTEL_COMPILER)
if (__INTEL_COMPILER_BUILD_DATE < 20141023)
error->all(FLERR, "Intel compiler versions before "
"15 Update 1 not supported for sw/intel");
#endif
}
template <class flt_t, class acc_t>
void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t,acc_t> *buffers)
{
#ifdef LMP_USE_AVXCD
fix->nbor_pack_width(SIMD_type<flt_t>::width());
#endif
fix->three_body_neighbor(1);
int off_ccache = 0;
#ifdef _LMP_INTEL_OFFLOAD
if (_cop >= 0) off_ccache = 1;
#endif
#ifdef LMP_USE_AVXCD
const int swidth = SIMD_type<flt_t>::width();
#else
const int swidth = 1;
#endif
buffers->grow_ccache(off_ccache, comm->nthreads, swidth);
_ccache_stride = buffers->ccache_stride();
#ifdef LMP_USE_AVXCD
_ccache_stride3 = buffers->ccache_stride3();
#endif
int tp1 = atom->ntypes + 1;
fc.set_ntypes(tp1,memory,_cop);
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
double cut;
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0))
cut = init_one(i,j);
else
cut = 0.0;
cutsq[i][j] = cutsq[j][i] = cut*cut;
}
}
_onetype = 0;
_spq = 1;
int mytypes = 0;
for (int ii = 0; ii < tp1; ii++) {
int i = map[ii];
for (int jj = 0; jj < tp1; jj++) {
int j = map[jj];
if (i < 0 || j < 0 || ii == 0 || jj == 0) {
fc.p2[ii][jj].cutsq = 0;
fc.p2[ii][jj].cut = 0;
fc.p2[ii][jj].sigma_gamma = 0;
fc.p2f[ii][jj].cut = 0;
fc.p2f[ii][jj].powerp = 0;
fc.p2f[ii][jj].powerq = 0;
fc.p2f[ii][jj].sigma = 0;
fc.p2f2[ii][jj].c1 = 0;
fc.p2f2[ii][jj].c2 = 0;
fc.p2f2[ii][jj].c3 = 0;
fc.p2f2[ii][jj].c4 = 0;
fc.p2e[ii][jj].c5 = 0;
fc.p2e[ii][jj].c6 = 0;
} else {
int ijparam = elem2param[i][j][j];
fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
fc.p2[ii][jj].cut = params[ijparam].cut;
fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
fc.p2f[ii][jj].cut = params[ijparam].cut;
fc.p2f[ii][jj].powerp = -params[ijparam].powerp;
fc.p2f[ii][jj].powerq = -params[ijparam].powerq;
fc.p2f[ii][jj].sigma = params[ijparam].sigma;
fc.p2f2[ii][jj].c1 = params[ijparam].c1;
fc.p2f2[ii][jj].c2 = params[ijparam].c2;
fc.p2f2[ii][jj].c3 = params[ijparam].c3;
fc.p2f2[ii][jj].c4 = params[ijparam].c4;
fc.p2e[ii][jj].c5 = params[ijparam].c5;
fc.p2e[ii][jj].c6 = params[ijparam].c6;
double cutcut = params[ijparam].cut * params[ijparam].cut;
if (params[ijparam].cutsq >= cutcut)
fc.p2[ii][jj].cutsq *= 0.98;
if (params[ijparam].powerp != 4.0 || params[ijparam].powerq != 0.0)
_spq = 0;
}
for (int kk = 0; kk < tp1; kk++) {
int k = map[kk];
if (i < 0 || j < 0 || k < 0 || ii == 0 || jj == 0 || kk == 0) {
fc.p3[ii][jj][kk].costheta = 0;
fc.p3[ii][jj][kk].lambda_epsilon = 0;
fc.p3[ii][jj][kk].lambda_epsilon2 = 0;
} else {
mytypes++;
_onetype = ii * tp1 + jj;
_onetype3 = ii * tp1 * tp1 + jj * tp1 + kk;
int ijkparam = elem2param[i][j][k];
fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
}
}
}
}
if (mytypes > 1) _onetype = 0;
#ifdef _LMP_INTEL_OFFLOAD
if (_cop < 0) return;
FC_PACKED0_T *op2 = fc.p2[0];
FC_PACKED1_T *op2f = fc.p2f[0];
FC_PACKED1p2_T *op2f2 = fc.p2f2[0];
FC_PACKED2_T *op2e = fc.p2e[0];
FC_PACKED3_T *op3 = fc.p3[0][0];
int tp1sq = tp1 * tp1;
int tp1cu = tp1sq * tp1;
#pragma offload_transfer target(mic:_cop) \
in(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(0) free_if(0)) \
in(op3: length(tp1cu) alloc_if(0) free_if(0))
#endif
}
template <class flt_t>
void PairSWIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
Memory *memory,
const int cop) {
if (ntypes != _ntypes) {
if (_ntypes > 0) {
fc_packed0 *op2 = p2[0];
fc_packed1 *op2f = p2f[0];
fc_packed1p2 *op2f2 = p2f2[0];
fc_packed2 *op2e = p2e[0];
fc_packed3 *op3 = p3[0][0];
#ifdef _LMP_INTEL_OFFLOAD
if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
op3 != NULL && _cop >= 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(op2, op2f, op2f2, op2e, op3: alloc_if(0) free_if(1))
}
#endif
_memory->destroy(op2);
_memory->destroy(op2f);
_memory->destroy(op2f2);
_memory->destroy(op2e);
_memory->destroy(op3);
}
if (ntypes > 0) {
_cop = cop;
memory->create(p2,ntypes,ntypes,"fc.p2");
memory->create(p2f,ntypes,ntypes,"fc.p2f");
memory->create(p2f2,ntypes,ntypes,"fc.p2f2");
memory->create(p2e,ntypes,ntypes,"fc.p2e");
memory->create(p3,ntypes,ntypes,ntypes,"fc.p3");
#ifdef _LMP_INTEL_OFFLOAD
fc_packed0 *op2 = p2[0];
fc_packed1 *op2f = p2f[0];
fc_packed1p2 *op2f2 = p2f2[0];
fc_packed2 *op2e = p2e[0];
fc_packed3 *op3 = p3[0][0];
int tp1sq = ntypes * ntypes;
int tp1cu = tp1sq * ntypes;
if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
op3 != NULL && cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(1) free_if(0)) \
nocopy(op3: length(tp1cu) alloc_if(1) free_if(0))
}
#endif
}
}
_ntypes = ntypes;
_memory = memory;
}