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|
// **************************************************************************
// tersoff_mod.cu
// -------------------
// Trung Dac Nguyen
//
// Device code for acceleration of the tersoff pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin :
// email : ndactrung@gmail.com
// ***************************************************************************
#if defined(NV_KERNEL) || defined(USE_HIP)
#include "lal_tersoff_mod_extra.h"
#ifndef _DOUBLE_DOUBLE
_texture( pos_tex,float4);
#else
_texture_2d( pos_tex,int4);
#endif
#else
#define pos_tex x_
#endif
//#define THREE_CONCURRENT
#define TWOTHIRD (numtyp)0.66666666666666666667
#if (SHUFFLE_AVAIL == 0)
#define local_allocate_acc_zeta() \
__local acctyp red_acc[BLOCK_PAIR];
#define acc_zeta(z, tid, t_per_atom, offset) \
if (t_per_atom>1) { \
red_acc[tid]=z; \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
simdsync(); \
if (offset < s) { \
red_acc[tid] += red_acc[tid+s]; \
} \
} \
z=red_acc[tid]; \
}
#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \
offset, eflag, vflag, ans, engv, ev_stride) \
if (t_per_atom>1) { \
simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \
if (EVFLAG && (vflag==2 || eflag==2)) { \
if (eflag) { \
simdsync(); \
simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy); \
} \
if (vflag) { \
simdsync(); \
simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \
} \
} \
} \
if (offset==0 && ii<inum) { \
acctyp4 old=ans[ii]; \
old.x+=f.x; \
old.y+=f.y; \
old.z+=f.z; \
ans[ii]=old; \
} \
if (EVFLAG && (eflag || vflag)) { \
int ei=BLOCK_ID_X; \
if (eflag!=2 && vflag!=2) { \
if (eflag) { \
simdsync(); \
block_reduce_add1(simd_size(), red_acc, tid, energy); \
if (vflag) __syncthreads(); \
if (tid==0) { \
engv[ei]+=energy*(acctyp)0.5; \
ei+=ev_stride; \
} \
} \
if (vflag) { \
simdsync(); \
block_reduce_arr(6, simd_size(), red_acc, tid, virial); \
if (tid==0) { \
for (int r=0; r<6; r++) { \
engv[ei]+=virial[r]*(acctyp)0.5; \
ei+=ev_stride; \
} \
} \
} \
} else if (offset==0 && ii<inum) { \
int ei=ii; \
if (EVFLAG && eflag) { \
engv[ei]+=energy*(acctyp)0.5; \
ei+=inum; \
} \
if (EVFLAG && vflag) { \
for (int i=0; i<6; i++) { \
engv[ei]+=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
} \
}
#else
#define local_allocate_acc_zeta()
#define acc_zeta(z, tid, t_per_atom, offset) \
if (t_per_atom>1) { \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
z += shfl_down(z, s, t_per_atom); \
} \
}
#if (EVFLAG == 1)
#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \
offset, eflag, vflag, ans, engv, ev_stride) \
if (t_per_atom>1) { \
simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \
if (vflag==2 || eflag==2) { \
if (eflag) \
simd_reduce_add1(t_per_atom,energy); \
if (vflag) \
simd_reduce_arr(6, t_per_atom,virial); \
} \
} \
if (offset==0 && ii<inum) { \
acctyp4 old=ans[ii]; \
old.x+=f.x; \
old.y+=f.y; \
old.z+=f.z; \
ans[ii]=old; \
} \
if (eflag || vflag) { \
if (eflag!=2 && vflag!=2) { \
const int vwidth = simd_size(); \
const int voffset = tid & (simd_size() - 1); \
const int bnum = tid/simd_size(); \
int active_subgs = BLOCK_SIZE_X/simd_size(); \
for ( ; active_subgs > 1; active_subgs /= vwidth) { \
if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \
if (bnum < active_subgs) { \
if (eflag) { \
simd_reduce_add1(vwidth, energy); \
if (voffset==0) red_acc[6][bnum] = energy; \
} \
if (vflag) { \
simd_reduce_arr(6, vwidth, virial); \
if (voffset==0) \
for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \
} \
} \
\
__syncthreads(); \
if (tid < active_subgs) { \
if (eflag) energy = red_acc[6][tid]; \
if (vflag) \
for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \
} else { \
if (eflag) energy = (acctyp)0; \
if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \
} \
} \
\
if (bnum == 0) { \
int ei=BLOCK_ID_X; \
if (eflag) { \
simd_reduce_add1(vwidth, energy); \
if (tid==0) { \
engv[ei]+=energy*(acctyp)0.5; \
ei+=ev_stride; \
} \
} \
if (vflag) { \
simd_reduce_arr(6, vwidth, virial); \
if (tid==0) { \
for (int r=0; r<6; r++) { \
engv[ei]+=virial[r]*(acctyp)0.5; \
ei+=ev_stride; \
} \
} \
} \
} \
} else if (offset==0 && ii<inum) { \
int ei=ii; \
if (eflag) { \
engv[ei]+=energy*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag) { \
for (int i=0; i<6; i++) { \
engv[ei]+=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
} \
}
#else
#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \
offset, eflag, vflag, ans, engv, ev_stride) \
if (t_per_atom>1) \
simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \
if (offset==0 && ii<inum) { \
acctyp4 old=ans[ii]; \
old.x+=f.x; \
old.y+=f.y; \
old.z+=f.z; \
ans[ii]=old; \
}
#endif
#endif
__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const numtyp cutsq, const int ntypes,
__global int * dev_nbor,
const __global int * dev_packed,
const int inum, const int nbor_pitch,
const int t_per_atom) {
const int ii=GLOBAL_ID_X;
if (ii<inum) {
const int i=dev_packed[ii];
int nbor=ii+nbor_pitch;
const int numj=dev_packed[nbor];
nbor+=nbor_pitch;
const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
int sj=dev_packed[nbor];
int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutsq) {
*out_list=sj;
out_list++;
newj++;
if ((newj & (t_per_atom-1))==0)
out_list+=out_stride;
}
} // for nbor
dev_nbor[ii+nbor_pitch]=newj;
} // if ii
}
// Tersoff is currently used for 3 elements at most: 3*3*3 = 27 entries
// while the block size should never be less than 32.
// SHARED_SIZE = 32 for now to reduce the pressure on the shared memory per block
// must be increased if there will be more than 3 elements in the future.
#define SHARED_SIZE 32
__kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict ts1_in,
const __global numtyp4 *restrict ts2_in,
const __global numtyp4 *restrict ts3_in,
const __global numtyp4 *restrict ts4_in,
const __global numtyp4 *restrict ts5_in,
const __global int *restrict map,
const __global int *restrict elem2param,
const int nelements, const int nparams,
__global acctyp4 * zetaij,
const __global int * dev_nbor,
const int eflag, const int inum,
const int nbor_pitch, const int t_per_atom) {
const int tpa_sq = fast_mul(t_per_atom,t_per_atom);
int tid, ii, offset, n_stride;
atom_info(tpa_sq,ii,tid,offset);
local_allocate_acc_zeta();
// must be increased if there will be more than 3 elements in the future.
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
__local numtyp4 ts3[SHARED_SIZE];
__local numtyp4 ts4[SHARED_SIZE];
__local numtyp4 ts5[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
ts3[tid]=ts3_in[tid];
ts4[tid]=ts4_in[tid];
ts5[tid]=ts5_in[tid];
}
acctyp z = (acctyp)0;
__syncthreads();
if (ii<inum) {
int nbor_j, nbor_end, i, numj;
int offset_j=offset/t_per_atom;
nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
int offset_k=tid & (t_per_atom-1);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
int nborj_start = nbor_j;
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_nbor[nbor_j];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int jtype=jx.w;
jtype=map[jtype];
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
// Compute rij
numtyp4 delr1, delr2;
delr1.x = jx.x-ix.x;
delr1.y = jx.y-ix.y;
delr1.z = jx.z-ix.z;
numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z;
// compute zeta_ij
z = (acctyp)0;
int nbor_k = nborj_start-offset_j+offset_k;
for ( ; nbor_k < nbor_end; nbor_k+=n_stride) {
int k=dev_nbor[nbor_k];
k &= NEIGHMASK;
if (k == j) continue;
numtyp4 kx; fetch4(kx,k,pos_tex); //x_[k];
int ktype=kx.w;
ktype=map[ktype];
int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
// Compute rik
delr2.x = kx.x-ix.x;
delr2.y = kx.y-ix.y;
delr2.z = kx.z-ix.z;
numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
numtyp ijkparam_lam3 = ts1_ijkparam.z;
numtyp ijkparam_powermint = ts1_ijkparam.w;
numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
numtyp ijkparam_bigr = ts2_ijkparam.z;
numtyp ijkparam_bigd = ts2_ijkparam.w;
numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
numtyp ijkparam_c1 = ts4_ijkparam.x;
numtyp ijkparam_c2 = ts4_ijkparam.y;
numtyp ijkparam_c3 = ts4_ijkparam.z;
numtyp ijkparam_c4 = ts4_ijkparam.w;
numtyp4 ts5_ijkparam = ts5[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
numtyp ijkparam_c5 = ts5_ijkparam.x;
numtyp ijkparam_h = ts5_ijkparam.y;
z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr, ijkparam_bigd,
ijkparam_h, ijkparam_c1, ijkparam_c2, ijkparam_c3, ijkparam_c4,
ijkparam_c5, rsq1, rsq2, delr1, delr2);
}
acc_zeta(z, tid, t_per_atom, offset_k);
numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
numtyp ijparam_lam2 = ts1_ijparam.y;
numtyp4 ts2_ijparam = ts2[ijparam]; //fetch4(ts2_ijparam,ijparam,ts2_tex);
numtyp ijparam_bigb = ts2_ijparam.y;
numtyp ijparam_bigr = ts2_ijparam.z;
numtyp ijparam_bigd = ts2_ijparam.w;
numtyp4 ts3_ijparam = ts3[ijparam]; //fetch4(ts3_ijparam,ijparam,ts3_tex);
numtyp ijparam_beta = ts3_ijparam.x;
numtyp ijparam_powern = ts3_ijparam.y;
numtyp ijparam_powern_del = ts3_ijparam.z;
numtyp ijparam_ca1 = ts3_ijparam.w;
numtyp ijparam_ca4 = ucl_recip(ts3_ijparam.w);
if (offset_k == 0) {
numtyp fpfeng[4];
force_zeta(ijparam_bigb, ijparam_bigr, ijparam_bigd, ijparam_lam2,
ijparam_beta, ijparam_powern, ijparam_powern_del, ijparam_ca1,
ijparam_ca4, rsq1, z, eflag, fpfeng);
acctyp4 zij;
zij.x = fpfeng[0];
zij.y = fpfeng[1];
zij.z = fpfeng[2];
zij.w = z;
zetaij[nbor_j-2*nbor_pitch] = zij;
}
} // for nbor
} // if ii
}
__kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict ts1_in,
const __global numtyp4 *restrict ts2_in,
const __global int *restrict map,
const __global int *restrict elem2param,
const int nelements, const int nparams,
const __global int * dev_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag,
const int inum, const int nbor_pitch,
const int t_per_atom, const int ev_stride) {
int tid, ii, offset, n_stride;
atom_info(t_per_atom,ii,tid,offset);
local_allocate_store_pair();
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
}
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
__syncthreads();
if (ii<inum) {
int nbor, nbor_end, i, numj;
nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_nbor[nbor];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int jtype=jx.w;
jtype=map[jtype];
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz;
numtyp feng[2];
numtyp ijparam_lam1 = ts1[ijparam].x;
numtyp4 ts2_ijparam = ts2[ijparam];
numtyp ijparam_biga = ts2_ijparam.x;
numtyp ijparam_bigr = ts2_ijparam.z;
numtyp ijparam_bigd = ts2_ijparam.w;
repulsive(ijparam_bigr, ijparam_bigd, ijparam_lam1, ijparam_biga,
rsq, eflag, feng);
numtyp force = feng[0];
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (EVFLAG && eflag)
energy+=feng[1];
if (EVFLAG && vflag) {
virial[0] += delx*delx*force;
virial[1] += dely*dely*force;
virial[2] += delz*delz*force;
virial[3] += delx*dely*force;
virial[4] += delx*delz*force;
virial[5] += dely*delz*force;
}
} // for nbor
} // if ii
store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv,ev_stride);
}
__kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict ts1_in,
const __global numtyp4 *restrict ts2_in,
const __global numtyp4 *restrict ts4_in,
const __global numtyp4 *restrict ts5_in,
const __global int *restrict map,
const __global int *restrict elem2param,
const int nelements, const int nparams,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag,
const int inum, const int nbor_pitch,
const int t_per_atom, const int evatom) {
const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
int tid, ii, offset, n_stride;
atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
local_allocate_store_three();
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
__local numtyp4 ts4[SHARED_SIZE];
__local numtyp4 ts5[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
ts4[tid]=ts4_in[tid];
ts5[tid]=ts5_in[tid];
}
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
numtyp tpainv = ucl_recip((numtyp)t_per_atom);
__syncthreads();
if (ii<inum) {
int i, numj, nbor_j, nbor_end;
int offset_j=offset/t_per_atom;
nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
int offset_k=tid & (t_per_atom-1);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
int nborj_start = nbor_j;
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_nbor[nbor_j];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int jtype=jx.w;
jtype=map[jtype];
// Compute r12
numtyp delr1[3];
delr1[0] = jx.x-ix.x;
delr1[1] = jx.y-ix.y;
delr1[2] = jx.z-ix.z;
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
numtyp r1 = ucl_sqrt(rsq1);
numtyp r1inv = ucl_rsqrt(rsq1);
// look up for zeta_ij
acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch];
numtyp force = zeta_ij.x*tpainv;
numtyp prefactor = zeta_ij.y;
f.x += delr1[0]*force;
f.y += delr1[1]*force;
f.z += delr1[2]*force;
if (EVFLAG && eflag) {
energy+=zeta_ij.z*tpainv;
}
if (EVFLAG && vflag) {
numtyp mforce = -force;
virial[0] += delr1[0]*delr1[0]*mforce;
virial[1] += delr1[1]*delr1[1]*mforce;
virial[2] += delr1[2]*delr1[2]*mforce;
virial[3] += delr1[0]*delr1[1]*mforce;
virial[4] += delr1[0]*delr1[2]*mforce;
virial[5] += delr1[1]*delr1[2]*mforce;
}
int nbor_k = nborj_start-offset_j+offset_k;
for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
int k=dev_nbor[nbor_k];
k &= NEIGHMASK;
if (j == k) continue;
numtyp4 kx; fetch4(kx,k,pos_tex);
int ktype=kx.w;
ktype=map[ktype];
int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
numtyp delr2[3];
delr2[0] = kx.x-ix.x;
delr2[1] = kx.y-ix.y;
delr2[2] = kx.z-ix.z;
numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
numtyp r2 = ucl_sqrt(rsq2);
numtyp r2inv = ucl_rsqrt(rsq2);
numtyp fi[3], fj[3], fk[3];
numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
lam3 = ts1_ijkparam.z;
powermint = ts1_ijkparam.w;
numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
bigr = ts2_ijkparam.z;
bigd = ts2_ijkparam.w;
numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
c1 = ts4_ijkparam.x;
c2 = ts4_ijkparam.y;
c3 = ts4_ijkparam.z;
c4 = ts4_ijkparam.w;
numtyp4 ts5_ijkparam = ts5[ijkparam]; //fetch4(ts5_ijkparam,ijkparam,ts5_tex);
c5 = ts5_ijkparam.x;
h = ts5_ijkparam.y;
if (EVFLAG && vflag)
attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
else
attractive_fi(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi);
f.x += fi[0];
f.y += fi[1];
f.z += fi[2];
if (EVFLAG && vflag) {
acctyp v[6];
numtyp pre = (numtyp)2.0;
if (evatom==1) pre = TWOTHIRD;
v[0] = pre*(delr1[0]*fj[0] + delr2[0]*fk[0]);
v[1] = pre*(delr1[1]*fj[1] + delr2[1]*fk[1]);
v[2] = pre*(delr1[2]*fj[2] + delr2[2]*fk[2]);
v[3] = pre*(delr1[0]*fj[1] + delr2[0]*fk[1]);
v[4] = pre*(delr1[0]*fj[2] + delr2[0]*fk[2]);
v[5] = pre*(delr1[1]*fj[2] + delr2[1]*fk[2]);
virial[0] += v[0]; virial[1] += v[1]; virial[2] += v[2];
virial[3] += v[3]; virial[4] += v[4]; virial[5] += v[5];
}
} // nbor_k
} // for nbor_j
} // if ii
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,
offset,eflag,vflag,ans,engv);
}
__kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict ts1_in,
const __global numtyp4 *restrict ts2_in,
const __global numtyp4 *restrict ts4_in,
const __global numtyp4 *restrict ts5_in,
const __global int *restrict map,
const __global int *restrict elem2param,
const int nelements, const int nparams,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_ilist,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag,
const int inum, const int nbor_pitch,
const int t_per_atom, const int gpu_nbor) {
const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
int tid, ii, offset, n_stride;
atom_info(tpa_sq,ii,tid,offset);
local_allocate_store_three();
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
__local numtyp4 ts4[SHARED_SIZE];
__local numtyp4 ts5[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
ts4[tid]=ts4_in[tid];
ts5[tid]=ts5_in[tid];
}
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
#ifdef LAL_SIMD_IP_SYNC
__local int localk[BLOCK_PAIR];
#endif
__syncthreads();
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
int offset_j=offset/t_per_atom;
nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
int offset_k=tid & (t_per_atom-1);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
numtyp tpainv = ucl_recip((numtyp)t_per_atom);
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_nbor[nbor_j];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int jtype=jx.w;
jtype=map[jtype];
// Compute r12
numtyp delr1[3];
delr1[0] = jx.x-ix.x;
delr1[1] = jx.y-ix.y;
delr1[2] = jx.z-ix.z;
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
numtyp mdelr1[3];
mdelr1[0] = -delr1[0];
mdelr1[1] = -delr1[1];
mdelr1[2] = -delr1[2];
int nbor_k;
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
const int numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
int nbork_start = nbor_k;
// look up for zeta_ji: find i in the j's neighbor list
#ifdef LAL_SIMD_IP_SYNC
int m = tid / t_per_atom;
#endif
int ijnum;
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_nbor[nbor_k];
k &= NEIGHMASK;
if (k == i) {
#ifdef LAL_SIMD_IP_SYNC
localk[m] = nbor_k;
#else
ijnum = nbor_k;
#endif
break;
}
}
numtyp r1 = ucl_sqrt(rsq1);
numtyp r1inv = ucl_rsqrt(rsq1);
#ifdef LAL_SIMD_IP_SYNC
simdsync();
ijnum = localk[m];
#endif
acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
numtyp force = zeta_ji.x*tpainv;
numtyp prefactor_ji = zeta_ji.y;
f.x += delr1[0]*force;
f.y += delr1[1]*force;
f.z += delr1[2]*force;
if (EVFLAG && eflag) {
energy+=zeta_ji.z*tpainv;
}
if (EVFLAG && vflag) {
numtyp mforce = -force;
virial[0] += mdelr1[0]*mdelr1[0]*mforce;
virial[1] += mdelr1[1]*mdelr1[1]*mforce;
virial[2] += mdelr1[2]*mdelr1[2]*mforce;
virial[3] += mdelr1[0]*mdelr1[1]*mforce;
virial[4] += mdelr1[0]*mdelr1[2]*mforce;
virial[5] += mdelr1[1]*mdelr1[2]*mforce;
}
// attractive forces
for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_nbor[nbor_k];
k &= NEIGHMASK;
if (k == i) continue;
numtyp4 kx; fetch4(kx,k,pos_tex);
int ktype=kx.w;
ktype=map[ktype];
int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
numtyp delr2[3];
delr2[0] = kx.x-jx.x;
delr2[1] = kx.y-jx.y;
delr2[2] = kx.z-jx.z;
numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
numtyp r2 = ucl_sqrt(rsq2);
numtyp r2inv = ucl_rsqrt(rsq2);
numtyp4 ts1_param, ts2_param, ts4_param, ts5_param;
numtyp fi[3];
ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
lam3 = ts1_param.z;
powermint = ts1_param.w;
ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
bigr = ts2_param.z;
bigd = ts2_param.w;
ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
c1 = ts4_param.x;
c2 = ts4_param.y;
c3 = ts4_param.z;
c4 = ts4_param.w;
ts5_param = ts5[jikparam]; //fetch4(ts5_jikparam,jikparam,ts5_tex);
c5 = ts5_param.x;
h = ts5_param.y;
attractive_fj(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi);
f.x += fi[0];
f.y += fi[1];
f.z += fi[2];
acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
numtyp prefactor_jk = zeta_jk.y;
int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
lam3 = ts1_param.z;
powermint = ts1_param.w;
ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
bigr = ts2_param.z;
bigd = ts2_param.w;
ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
c1 = ts4_param.x;
c2 = ts4_param.y;
c3 = ts4_param.z;
c4 = ts4_param.w;
ts5_param = ts5[jkiparam]; //fetch4(ts5_ikiparam,jkiparam,ts5_tex);
c5 = ts5_param.x;
h = ts5_param.y;
attractive_fk(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi);
f.x += fi[0];
f.y += fi[1];
f.z += fi[2];
} // for nbor_k
} // for nbor_j
} // if ii
#ifdef THREE_CONCURRENT
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
eflag,vflag,ans,engv);
#else
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
eflag,vflag,ans,engv,NUM_BLOCKS_X);
#endif
}
__kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict ts1_in,
const __global numtyp4 *restrict ts2_in,
const __global numtyp4 *restrict ts4_in,
const __global numtyp4 *restrict ts5_in,
const __global int *restrict map,
const __global int *restrict elem2param,
const int nelements, const int nparams,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_ilist,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag,
const int inum, const int nbor_pitch,
const int t_per_atom, const int gpu_nbor) {
const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
int tid, ii, offset, n_stride;
atom_info(tpa_sq,ii,tid,offset);
local_allocate_store_three();
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
__local numtyp4 ts4[SHARED_SIZE];
__local numtyp4 ts5[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
ts4[tid]=ts4_in[tid];
ts5[tid]=ts5_in[tid];
}
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
#ifdef LAL_SIMD_IP_SYNC
__local int localk[BLOCK_PAIR];
#endif
__syncthreads();
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
int offset_j=offset/t_per_atom;
nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
int offset_k=tid & (t_per_atom-1);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
numtyp tpainv = ucl_recip((numtyp)t_per_atom);
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_nbor[nbor_j];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int jtype=jx.w;
jtype=map[jtype];
// Compute r12
numtyp delr1[3];
delr1[0] = jx.x-ix.x;
delr1[1] = jx.y-ix.y;
delr1[2] = jx.z-ix.z;
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
numtyp mdelr1[3];
mdelr1[0] = -delr1[0];
mdelr1[1] = -delr1[1];
mdelr1[2] = -delr1[2];
int nbor_k;
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
const int numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
int nbork_start = nbor_k;
// look up for zeta_ji
#ifdef LAL_SIMD_IP_SYNC
int m = tid / t_per_atom;
#endif
int ijnum;
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_nbor[nbor_k];
k &= NEIGHMASK;
if (k == i) {
#ifdef LAL_SIMD_IP_SYNC
localk[m] = nbor_k;
#else
ijnum = nbor_k;
#endif
break;
}
}
numtyp r1 = ucl_sqrt(rsq1);
numtyp r1inv = ucl_rsqrt(rsq1);
#ifdef LAL_SIMD_IP_SYNC
simdsync();
ijnum = localk[m];
#endif
acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
numtyp force = zeta_ji.x*tpainv;
numtyp prefactor_ji = zeta_ji.y;
f.x += delr1[0]*force;
f.y += delr1[1]*force;
f.z += delr1[2]*force;
if (EVFLAG && eflag) {
energy+=zeta_ji.z*tpainv;
}
if (EVFLAG && vflag) {
numtyp mforce = -force;
virial[0] += mdelr1[0]*mdelr1[0]*mforce;
virial[1] += mdelr1[1]*mdelr1[1]*mforce;
virial[2] += mdelr1[2]*mdelr1[2]*mforce;
virial[3] += mdelr1[0]*mdelr1[1]*mforce;
virial[4] += mdelr1[0]*mdelr1[2]*mforce;
virial[5] += mdelr1[1]*mdelr1[2]*mforce;
}
// attractive forces
for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_nbor[nbor_k];
k &= NEIGHMASK;
if (k == i) continue;
numtyp4 kx; fetch4(kx,k,pos_tex);
int ktype=kx.w;
ktype=map[ktype];
int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
numtyp delr2[3];
delr2[0] = kx.x-jx.x;
delr2[1] = kx.y-jx.y;
delr2[2] = kx.z-jx.z;
numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
numtyp r2 = ucl_sqrt(rsq2);
numtyp r2inv = ucl_rsqrt(rsq2);
numtyp fi[3], fj[3], fk[3];
numtyp4 ts1_param, ts2_param, ts4_param, ts5_param;
ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
lam3 = ts1_param.z;
powermint = ts1_param.w;
ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
bigr = ts2_param.z;
bigd = ts2_param.w;
ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
c1 = ts4_param.x;
c2 = ts4_param.y;
c3 = ts4_param.z;
c4 = ts4_param.w;
ts5_param = ts5[jikparam]; //fetch4(ts5_jijparam,jikparam,ts5_tex);
c5 = ts5_param.x;
h = ts5_param.y;
attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj, fk);
f.x += fj[0];
f.y += fj[1];
f.z += fj[2];
virial[0] += TWOTHIRD*(mdelr1[0]*fj[0] + delr2[0]*fk[0]);
virial[1] += TWOTHIRD*(mdelr1[1]*fj[1] + delr2[1]*fk[1]);
virial[2] += TWOTHIRD*(mdelr1[2]*fj[2] + delr2[2]*fk[2]);
virial[3] += TWOTHIRD*(mdelr1[0]*fj[1] + delr2[0]*fk[1]);
virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
numtyp prefactor_jk = zeta_jk.y;
int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
lam3 = ts1_param.z;
powermint = ts1_param.w;
ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
bigr = ts2_param.z;
bigd = ts2_param.w;
ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
c1 = ts4_param.x;
c2 = ts4_param.y;
c3 = ts4_param.z;
c4 = ts4_param.w;
ts5_param = ts5[jkiparam]; //fetch4(ts5_ikiparam,jkiparam,ts5_tex);
c5 = ts5_param.x;
h = ts5_param.y;
attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj, fk);
f.x += fk[0];
f.y += fk[1];
f.z += fk[2];
virial[0] += TWOTHIRD*(delr2[0]*fj[0] + mdelr1[0]*fk[0]);
virial[1] += TWOTHIRD*(delr2[1]*fj[1] + mdelr1[1]*fk[1]);
virial[2] += TWOTHIRD*(delr2[2]*fj[2] + mdelr1[2]*fk[2]);
virial[3] += TWOTHIRD*(delr2[0]*fj[1] + mdelr1[0]*fk[1]);
virial[4] += TWOTHIRD*(delr2[0]*fj[2] + mdelr1[0]*fk[2]);
virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
}
} // for nbor
} // if ii
#ifdef THREE_CONCURRENT
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
eflag,vflag,ans,engv);
#else
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
eflag,vflag,ans,engv,NUM_BLOCKS_X);
#endif
}
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