Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F78725919
pair_lj_cut_coul_long_intel.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Aug 22, 15:29
Size
21 KB
Mime Type
text/x-c++
Expires
Sat, Aug 24, 15:29 (2 d)
Engine
blob
Format
Raw Data
Handle
20088044
Attached To
rLAMMPS lammps
pair_lj_cut_coul_long_intel.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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 <math.h>
#include "pair_lj_cut_coul_long_intel.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "group.h"
#include "kspace.h"
#include "memory.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "memory.h"
#include "suffix.h"
using namespace LAMMPS_NS;
#define C_FORCE_T typename ForceConst<flt_t>::c_force_t
#define C_ENERGY_T typename ForceConst<flt_t>::c_energy_t
#define TABLE_T typename ForceConst<flt_t>::table_t
/* ---------------------------------------------------------------------- */
PairLJCutCoulLongIntel::PairLJCutCoulLongIntel(LAMMPS *lmp) :
PairLJCutCoulLong(lmp)
{
suffix_flag |= Suffix::INTEL;
respa_enable = 0;
cut_respa = NULL;
}
/* ---------------------------------------------------------------------- */
PairLJCutCoulLongIntel::~PairLJCutCoulLongIntel()
{
}
/* ---------------------------------------------------------------------- */
void PairLJCutCoulLongIntel::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 PairLJCutCoulLongIntel::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 (_lrt == 0 && ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
nthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
if (evflag || vflag_fdotr) {
int ovflag = 0;
if (vflag_fdotr) ovflag = 2;
else if (vflag) ovflag = 1;
if (eflag) {
if (force->newton_pair) {
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 (force->newton_pair) {
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 (force->newton_pair) {
eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
} else {
eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
}
}
}
/* ---------------------------------------------------------------------- */
template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairLJCutCoulLongIntel::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);
flt_t * _noalias const q = buffers->get_q(offload);
const int * _noalias const numneigh = list->numneigh;
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
const int * _noalias const firstneigh = buffers->firstneigh(list);
const flt_t * _noalias const special_coul = fc.special_coul;
const flt_t * _noalias const special_lj = fc.special_lj;
const flt_t qqrd2e = force->qqrd2e;
const C_FORCE_T * _noalias const c_force = fc.c_force[0];
const C_ENERGY_T * _noalias const c_energy = fc.c_energy[0];
const TABLE_T * _noalias const table = fc.table;
const flt_t * _noalias const etable = fc.etable;
const flt_t * _noalias const detable = fc.detable;
const flt_t * _noalias const ctable = fc.ctable;
const flt_t * _noalias const dctable = fc.dctable;
const flt_t g_ewald = fc.g_ewald;
const flt_t tabinnersq = fc.tabinnersq;
const int ntypes = atom->ntypes + 1;
const int eatom = this->eflag_atom;
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, 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
int *overflow = fix->get_off_overflow_flag();
double *timer_compute = fix->off_watch_pair();
// Redeclare as local variables for offload
const int ncoultablebits = this->ncoultablebits;
const int ncoulmask = this->ncoulmask;
const int ncoulshiftbits = this->ncoulshiftbits;
#ifdef INTEL_ALLOW_TABLE
#define ITABLE_IN in(table,etable,detable:length(0) alloc_if(0) free_if(0)) \
in(ctable,dctable:length(0) alloc_if(0) free_if(0)) \
in(ncoultablebits,tabinnersq,ncoulmask,ncoulshiftbits)
#else
#define ITABLE_IN
#endif
if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
#pragma offload target(mic:_cop) if(offload) \
in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \
in(c_force, c_energy: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(q:length(q_size) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(astart,nthreads,qqrd2e,g_ewald,inum,nall,ntypes,vflag,eatom) \
in(f_stride,nlocal,minlocal,separate_flag,offload) \
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)) \
ITABLE_IN signal(f_start)
#endif
{
#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, q);
acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
if (EVFLAG) {
oevdwl = oecoul = (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 default(none) \
shared(f_start,f_stride,nlocal,nall,minlocal) \
reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int iifrom, iito, tid;
IP_PRE_omp_range_id(iifrom, 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));
for (int i = iifrom; i < iito; ++i) {
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off;
const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off;
const int * _noalias const jlist = firstneigh + cnumneigh[i];
const int jnum = numneigh[i];
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
const flt_t qtmp = q[i];
fxtmp = fytmp = fztmp = (acc_t)0;
if (EVFLAG) {
if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
}
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int jj = 0; jj < jnum; jj++) {
flt_t forcecoul, forcelj, evdwl, ecoul;
forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
const int sbindex = jlist[jj] >> SBBITS & 3;
const int j = jlist[jj] & NEIGHMASK;
const flt_t delx = xtmp - x[j].x;
const flt_t dely = ytmp - x[j].y;
const flt_t delz = ztmp - x[j].z;
const int jtype = x[j].w;
const flt_t rsq = delx * delx + dely * dely + delz * delz;
const flt_t r2inv = (flt_t)1.0 / rsq;
#ifdef INTEL_VMASK
if (rsq < c_forcei[jtype].cutsq) {
#endif
#ifdef INTEL_ALLOW_TABLE
if (!ncoultablebits || rsq <= tabinnersq) {
#endif
const flt_t A1 = 0.254829592;
const flt_t A2 = -0.284496736;
const flt_t A3 = 1.421413741;
const flt_t A4 = -1.453152027;
const flt_t A5 = 1.061405429;
const flt_t EWALD_F = 1.12837917;
const flt_t INV_EWALD_P = 1.0 / 0.3275911;
const flt_t r = (flt_t)1.0 / sqrt(r2inv);
const flt_t grij = g_ewald * r;
const flt_t expm2 = exp(-grij * grij);
const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
if (EFLAG) ecoul = prefactor * erfc;
const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
prefactor;
forcecoul -= adjust;
if (EFLAG) ecoul -= adjust;
#ifdef INTEL_ALLOW_TABLE
} else {
float rsq_lookup = rsq;
const int itable = (__intel_castf32_u32(rsq_lookup) &
ncoulmask) >> ncoulshiftbits;
const flt_t fraction = (rsq_lookup - table[itable].r) *
table[itable].dr;
const flt_t tablet = table[itable].f +
fraction * table[itable].df;
forcecoul = qtmp * q[j] * tablet;
if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
fraction * detable[itable]);
if (sbindex) {
const flt_t table2 = ctable[itable] +
fraction * dctable[itable];
const flt_t prefactor = qtmp * q[j] * table2;
const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
prefactor;
forcecoul -= adjust;
if (EFLAG) ecoul -= adjust;
}
}
#endif
#ifdef INTEL_VMASK
}
#endif
#ifdef INTEL_VMASK
if (rsq < c_forcei[jtype].cut_ljsq) {
#endif
flt_t r6inv = r2inv * r2inv * r2inv;
forcelj = r6inv * (c_forcei[jtype].lj1 * r6inv -
c_forcei[jtype].lj2);
if (EFLAG) evdwl = r6inv*(c_energyi[jtype].lj3 * r6inv -
c_energyi[jtype].lj4) -
c_energyi[jtype].offset;
if (sbindex) {
const flt_t factor_lj = special_lj[sbindex];
forcelj *= factor_lj;
if (EFLAG) evdwl *= factor_lj;
}
#ifdef INTEL_VMASK
}
#else
if (rsq > c_forcei[jtype].cutsq)
{ forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
if (rsq > c_forcei[jtype].cut_ljsq)
{ forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
#endif
#ifdef INTEL_VMASK
if (rsq < c_forcei[jtype].cutsq) {
#endif
const flt_t fpair = (forcecoul + forcelj) * r2inv;
fxtmp += delx * fpair;
fytmp += dely * fpair;
fztmp += delz * fpair;
if (NEWTON_PAIR || j < nlocal) {
f[j].x -= delx * fpair;
f[j].y -= dely * fpair;
f[j].z -= delz * fpair;
}
if (EVFLAG) {
flt_t ev_pre = (flt_t)0;
if (NEWTON_PAIR || i < nlocal)
ev_pre += (flt_t)0.5;
if (NEWTON_PAIR || j < nlocal)
ev_pre += (flt_t)0.5;
if (EFLAG) {
sevdwl += ev_pre * evdwl;
secoul += ev_pre * ecoul;
if (eatom) {
if (NEWTON_PAIR || i < nlocal)
fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
if (NEWTON_PAIR || j < nlocal)
f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
}
}
IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
}
#ifdef INTEL_VMASK
}
#endif
} // for jj
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
} // for ii
#ifndef _LMP_INTEL_OFFLOAD
if (vflag == 2)
#endif
{
#if defined(_OPENMP)
#pragma omp barrier
#endif
IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
nlocal, minlocal, nthreads, f_start, f_stride,
x, offload);
}
} // end of omp parallel region
if (EVFLAG) {
if (EFLAG) {
ev_global[0] = oevdwl;
ev_global[1] = oecoul;
}
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 of offload region
if (offload)
fix->stop_watch(TIME_OFFLOAD_LATENCY);
else
fix->stop_watch(TIME_HOST_PAIR);
if (EVFLAG)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
}
/* ---------------------------------------------------------------------- */
void PairLJCutCoulLongIntel::init_style()
{
PairLJCutCoulLong::init_style();
neighbor->requests[neighbor->nrequest-1]->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();
#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());
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());
_lrt = fix->lrt();
}
template <class flt_t, class acc_t>
void PairLJCutCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t,acc_t> *buffers)
{
int tp1 = atom->ntypes + 1;
int ntable = 1;
if (ncoultablebits)
for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
fc.set_ntypes(tp1, ntable, memory, _cop);
buffers->set_ntypes(tp1);
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;
}
}
}
fc.g_ewald = force->kspace->g_ewald;
fc.tabinnersq = tabinnersq;
for (int i = 0; i < 4; i++) {
fc.special_lj[i] = force->special_lj[i];
fc.special_coul[i] = force->special_coul[i];
fc.special_coul[0] = 1.0;
fc.special_lj[0] = 1.0;
}
for (int i = 0; i < tp1; i++) {
for (int j = 0; j < tp1; j++) {
fc.c_force[i][j].cutsq = cutsq[i][j];
fc.c_force[i][j].cut_ljsq = cut_ljsq[i][j];
fc.c_force[i][j].lj1 = lj1[i][j];
fc.c_force[i][j].lj2 = lj2[i][j];
fc.c_energy[i][j].lj3 = lj3[i][j];
fc.c_energy[i][j].lj4 = lj4[i][j];
fc.c_energy[i][j].offset = offset[i][j];
}
}
if (ncoultablebits) {
for (int i = 0; i < ntable; i++) {
fc.table[i].r = rtable[i];
fc.table[i].dr = drtable[i];
fc.table[i].f = ftable[i];
fc.table[i].df = dftable[i];
fc.etable[i] = etable[i];
fc.detable[i] = detable[i];
fc.ctable[i] = ctable[i];
fc.dctable[i] = dctable[i];
}
}
#ifdef _LMP_INTEL_OFFLOAD
if (_cop < 0) return;
flt_t * special_lj = fc.special_lj;
flt_t * special_coul = fc.special_coul;
C_FORCE_T * c_force = fc.c_force[0];
C_ENERGY_T * c_energy = fc.c_energy[0];
TABLE_T * table = fc.table;
flt_t * etable = fc.etable;
flt_t * detable = fc.detable;
flt_t * ctable = fc.ctable;
flt_t * dctable = fc.dctable;
flt_t * ocutneighsq = cutneighsq[0];
int tp1sq = tp1 * tp1;
#pragma offload_transfer target(mic:_cop) \
in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \
in(c_force, c_energy: length(tp1sq) alloc_if(0) free_if(0)) \
in(table: length(ntable) alloc_if(0) free_if(0)) \
in(etable,detable,ctable,dctable: length(ntable) alloc_if(0) free_if(0)) \
in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0))
#endif
}
/* ---------------------------------------------------------------------- */
template <class flt_t>
void PairLJCutCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int ntable,
Memory *memory,
const int cop) {
if ( (ntypes != _ntypes || ntable != _ntable) ) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
flt_t * ospecial_coul = special_coul;
c_force_t * oc_force = c_force[0];
c_energy_t * oc_energy = c_energy[0];
table_t * otable = table;
flt_t * oetable = etable;
flt_t * odetable = detable;
flt_t * octable = ctable;
flt_t * odctable = dctable;
if (ospecial_lj != NULL && oc_force != NULL &&
oc_energy != NULL && otable != NULL && oetable != NULL &&
odetable != NULL && octable != NULL && odctable != NULL &&
ospecial_coul != NULL && _cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
nocopy(otable: alloc_if(0) free_if(1)) \
nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
}
#endif
_memory->destroy(c_force);
_memory->destroy(c_energy);
_memory->destroy(table);
_memory->destroy(etable);
_memory->destroy(detable);
_memory->destroy(ctable);
_memory->destroy(dctable);
}
if (ntypes > 0) {
_cop = cop;
memory->create(c_force,ntypes,ntypes,"fc.c_force");
memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
memory->create(table,ntable,"pair:fc.table");
memory->create(etable,ntable,"pair:fc.etable");
memory->create(detable,ntable,"pair:fc.detable");
memory->create(ctable,ntable,"pair:fc.ctable");
memory->create(dctable,ntable,"pair:fc.dctable");
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
flt_t * ospecial_coul = special_coul;
c_force_t * oc_force = c_force[0];
c_energy_t * oc_energy = c_energy[0];
table_t * otable = table;
flt_t * oetable = etable;
flt_t * odetable = detable;
flt_t * octable = ctable;
flt_t * odctable = dctable;
int tp1sq = ntypes*ntypes;
if (ospecial_lj != NULL && oc_force != NULL &&
oc_energy != NULL && otable !=NULL && oetable != NULL &&
odetable != NULL && octable != NULL && odctable != NULL &&
ospecial_coul != NULL && cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
nocopy(ospecial_coul: length(4) alloc_if(1) free_if(0)) \
nocopy(oc_force: length(tp1sq) alloc_if(1) free_if(0)) \
nocopy(oc_energy: length(tp1sq) alloc_if(1) free_if(0)) \
nocopy(otable: length(ntable) alloc_if(1) free_if(0)) \
nocopy(oetable,odetable: length(ntable) alloc_if(1) free_if(0)) \
nocopy(octable,odctable: length(ntable) alloc_if(1) free_if(0))
}
#endif
}
}
_ntypes=ntypes;
_ntable=ntable;
_memory=memory;
}
Event Timeline
Log In to Comment