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rLAMMPS lammps
lal_tersoff.cu
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// **************************************************************************
// tersoff.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 : Thu April 17, 2014
// email : ndactrung@gmail.com
// ***************************************************************************/
#ifdef NV_KERNEL
#include "lal_tersoff_extra.h"
#ifndef _DOUBLE_DOUBLE
texture<float4> pos_tex;
texture<float4> ts1_tex;
texture<float4> ts2_tex;
texture<float4> ts3_tex;
texture<float4> ts4_tex;
texture<float4> ts5_tex;
#else
texture<int4,1> pos_tex;
texture<int4> ts1_tex;
texture<int4> ts2_tex;
texture<int4> ts3_tex;
texture<int4> ts4_tex;
texture<int4> ts5_tex;
#endif
#else
#define pos_tex x_
#define ts1_tex ts1
#define ts2_tex ts2
#define ts3_tex ts3
#define ts4_tex ts4
#define ts5_tex ts5
#endif
//#define THREE_CONCURRENT
#define TWOTHIRD (numtyp)0.66666666666666666667
#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom, \
i, nbor_j, offset_j, idx) \
if (nbor_mem==packed_mem) { \
int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; \
idx = jj*n_stride + i*t_per_atom + offset_j; \
} else { \
idx = nbor_j; \
}
#if (ARCH < 300)
#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \
offset, eflag, vflag, ans, engv) \
if (t_per_atom>1) { \
__local acctyp red_acc[6][BLOCK_PAIR]; \
red_acc[0][tid]=f.x; \
red_acc[1][tid]=f.y; \
red_acc[2][tid]=f.z; \
red_acc[3][tid]=energy; \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
if (offset < s) { \
for (int r=0; r<4; r++) \
red_acc[r][tid] += red_acc[r][tid+s]; \
} \
} \
f.x=red_acc[0][tid]; \
f.y=red_acc[1][tid]; \
f.z=red_acc[2][tid]; \
energy=red_acc[3][tid]; \
if (vflag>0) { \
for (int r=0; r<6; r++) \
red_acc[r][tid]=virial[r]; \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
if (offset < s) { \
for (int r=0; r<6; r++) \
red_acc[r][tid] += red_acc[r][tid+s]; \
} \
} \
for (int r=0; r<6; r++) \
virial[r]=red_acc[r][tid]; \
} \
} \
if (offset==0) { \
int ei=ii; \
if (eflag>0) { \
engv[ei]+=energy*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
engv[ei]+=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
acctyp4 old=ans[ii]; \
old.x+=f.x; \
old.y+=f.y; \
old.z+=f.z; \
ans[ii]=old; \
}
#define store_zeta(z, tid, t_per_atom, offset) \
if (t_per_atom>1) { \
__local acctyp red_acc[BLOCK_PAIR]; \
red_acc[tid]=z; \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
if (offset < s) { \
red_acc[tid] += red_acc[tid+s]; \
} \
} \
z=red_acc[tid]; \
}
#else
#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, \
offset, eflag, vflag, ans, engv) \
if (t_per_atom>1) { \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
f.x += shfl_xor(f.x, s, t_per_atom); \
f.y += shfl_xor(f.y, s, t_per_atom); \
f.z += shfl_xor(f.z, s, t_per_atom); \
energy += shfl_xor(energy, s, t_per_atom); \
} \
if (vflag>0) { \
for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
for (int r=0; r<6; r++) \
virial[r] += shfl_xor(virial[r], s, t_per_atom); \
} \
} \
} \
if (offset==0) { \
int ei=ii; \
if (eflag>0) { \
engv[ei]+=energy*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
engv[ei]+=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
acctyp4 old=ans[ii]; \
old.x+=f.x; \
old.y+=f.y; \
old.z+=f.z; \
ans[ii]=old; \
}
#define store_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_xor(z, s, t_per_atom); \
} \
}
#endif
// 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_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 numtyp *restrict cutsq,
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 __global int * dev_packed,
const int eflag, const int nall, const int inum,
const int nbor_pitch, const int t_per_atom) {
__local int tpa_sq,n_stride;
tpa_sq = fast_mul(t_per_atom,t_per_atom);
int tid, ii, offset;
atom_info(tpa_sq,ii,tid,offset);
// 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<nall) {
int nbor_j, nbor_end;
int i, numj;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
int offset_k=tid & (t_per_atom-1);
int nborj_start = nbor_j;
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_packed[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;
if (rsq1 > cutsq[ijparam]) continue;
// 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_packed[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;
if (rsq2 > cutsq[ijkparam]) continue;
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_c = ts4_ijkparam.x;
numtyp ijkparam_d = ts4_ijkparam.y;
numtyp ijkparam_h = ts4_ijkparam.z;
numtyp ijkparam_gamma = ts4_ijkparam.w;
z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr, ijkparam_bigd,
ijkparam_c, ijkparam_d, ijkparam_h, ijkparam_gamma,
rsq1, rsq2, delr1, delr2);
}
//int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;
//int idx = jj*n_stride + i*t_per_atom + offset_j;
int idx;
zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
i, nbor_j, offset_j, idx);
store_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_c1 = ts3_ijparam.x;
numtyp ijparam_c2 = ts3_ijparam.y;
numtyp ijparam_c3 = ts3_ijparam.z;
numtyp ijparam_c4 = ts3_ijparam.w;
numtyp4 ts5_ijparam = ts5[ijparam]; //fetch4(ts5_ijparam,ijparam,ts5_tex);
numtyp ijparam_beta = ts5_ijparam.x;
numtyp ijparam_powern = ts5_ijparam.y;
if (offset_k == 0) {
numtyp fpfeng[4];
force_zeta(ijparam_bigb, ijparam_bigr, ijparam_bigd, ijparam_lam2,
ijparam_beta, ijparam_powern, ijparam_c1, ijparam_c2, ijparam_c3,
ijparam_c4, rsq1, z, eflag, fpfeng);
acctyp4 zij;
zij.x = fpfeng[0];
zij.y = fpfeng[1];
zij.z = fpfeng[2];
zij.w = z;
zetaij[idx] = zij;
}
} // for nbor
} // if ii
}
__kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict ts1_in,
const __global numtyp4 *restrict ts2_in,
const __global numtyp *restrict cutsq,
const __global int *restrict map,
const __global int *restrict elem2param,
const int nelements, const int nparams,
const __global int * dev_nbor,
const __global int * dev_packed,
__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) {
__local int n_stride;
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
}
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
__syncthreads();
if (ii<inum) {
int nbor, nbor_end;
int i, numj;
nbor_info(dev_nbor,dev_packed,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_packed[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;
if (rsq<cutsq[ijparam]) {
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 (eflag>0)
energy+=feng[1];
if (vflag>0) {
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
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
}
__kernel void k_tersoff_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 numtyp *restrict cutsq,
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_packed,
__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) {
__local int tpa_sq, n_stride;
tpa_sq=fast_mul(t_per_atom,t_per_atom);
numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
int tid, ii, offset;
atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
__local numtyp4 ts4[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
ts4[tid]=ts4_in[tid];
}
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
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(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
int offset_k=tid & (t_per_atom-1);
int nborj_start = nbor_j;
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_packed[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 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];
if (rsq1 > cutsq[ijparam]) continue;
numtyp r1 = ucl_sqrt(rsq1);
numtyp r1inv = ucl_rsqrt(rsq1);
// look up for zeta_ij
//int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride;
//int idx = jj*n_stride + i*t_per_atom + offset_j;
int idx;
zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
i, nbor_j, offset_j, idx);
acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
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 (eflag>0) {
energy+=zeta_ij.z*tpainv;
}
if (vflag>0) {
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_packed[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];
if (rsq2 > cutsq[ijkparam]) continue;
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);
c = ts4_ijkparam.x;
d = ts4_ijkparam.y;
h = ts4_ijkparam.z;
gamma = ts4_ijkparam.w;
if (vflag>0)
attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
else
attractive_fi(bigr, bigd, powermint, lam3, c, d, h, gamma,
prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi);
f.x += fi[0];
f.y += fi[1];
f.z += fi[2];
if (vflag>0) {
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
store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
offset,eflag,vflag,ans,engv);
} // if ii
}
__kernel void k_tersoff_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 numtyp *restrict cutsq,
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_packed,
const __global int * dev_acc,
__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) {
__local int tpa_sq, n_stride;
tpa_sq=fast_mul(t_per_atom,t_per_atom);
numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
int tid, ii, offset;
atom_info(tpa_sq,ii,tid,offset);
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
__local numtyp4 ts4[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
ts4[tid]=ts4_in[tid];
}
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
__local int red_acc[2*BLOCK_PAIR];
__syncthreads();
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,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_packed[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 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];
if (rsq1 > cutsq[ijparam]) continue;
numtyp mdelr1[3];
mdelr1[0] = -delr1[0];
mdelr1[1] = -delr1[1];
mdelr1[2] = -delr1[2];
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
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;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];
k_end=nbor_k+numk;
nbor_k+=offset_k;
}
int nbork_start = nbor_k;
// look up for zeta_ji: find i in the j's neighbor list
int m = tid / t_per_atom;
int ijnum = -1;
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_packed[nbor_k];
k &= NEIGHMASK;
if (k == i) {
ijnum = nbor_k;
red_acc[2*m+0] = ijnum;
red_acc[2*m+1] = offset_k;
break;
}
}
numtyp r1 = ucl_sqrt(rsq1);
numtyp r1inv = ucl_rsqrt(rsq1);
int offset_kf;
if (ijnum >= 0) {
offset_kf = offset_k;
} else {
ijnum = red_acc[2*m+0];
offset_kf = red_acc[2*m+1];
}
//int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
//int idx = iix*n_stride + j*t_per_atom + offset_kf;
int idx;
zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
j, ijnum, offset_kf, idx);
acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
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 (eflag>0) {
energy+=zeta_ji.z*tpainv;
}
if (vflag>0) {
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_packed[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];
if (rsq2 > cutsq[jikparam]) continue;
numtyp r2 = ucl_sqrt(rsq2);
numtyp r2inv = ucl_rsqrt(rsq2);
numtyp4 ts1_param, ts2_param, ts4_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);
c = ts4_param.x;
d = ts4_param.y;
h = ts4_param.z;
gamma = ts4_param.w;
attractive_fj(bigr, bigd, powermint, lam3, c, d, h, gamma,
prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi);
f.x += fi[0];
f.y += fi[1];
f.z += fi[2];
//int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
//int idx = kk*n_stride + j*t_per_atom + offset_k;
int idx;
zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
j, nbor_k, offset_k, idx);
acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
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);
c = ts4_param.x;
d = ts4_param.y;
h = ts4_param.z;
gamma = ts4_param.w;
attractive_fk(bigr, bigd, powermint, lam3, c, d, h, gamma,
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
#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);
#endif
} // if ii
}
__kernel void k_tersoff_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 numtyp *restrict cutsq,
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_packed,
const __global int * dev_acc,
__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) {
__local int tpa_sq, n_stride;
tpa_sq=fast_mul(t_per_atom,t_per_atom);
numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
int tid, ii, offset;
atom_info(tpa_sq,ii,tid,offset);
__local numtyp4 ts1[SHARED_SIZE];
__local numtyp4 ts2[SHARED_SIZE];
__local numtyp4 ts4[SHARED_SIZE];
if (tid<nparams) {
ts1[tid]=ts1_in[tid];
ts2[tid]=ts2_in[tid];
ts4[tid]=ts4_in[tid];
}
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
__local int red_acc[2*BLOCK_PAIR];
__syncthreads();
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,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_packed[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 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];
if (rsq1 > cutsq[ijparam]) continue;
numtyp mdelr1[3];
mdelr1[0] = -delr1[0];
mdelr1[1] = -delr1[1];
mdelr1[2] = -delr1[2];
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
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;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];
k_end=nbor_k+numk;
nbor_k+=offset_k;
}
int nbork_start = nbor_k;
// look up for zeta_ji
int m = tid / t_per_atom;
int ijnum = -1;
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_packed[nbor_k];
k &= NEIGHMASK;
if (k == i) {
ijnum = nbor_k;
red_acc[2*m+0] = ijnum;
red_acc[2*m+1] = offset_k;
break;
}
}
numtyp r1 = ucl_sqrt(rsq1);
numtyp r1inv = ucl_rsqrt(rsq1);
int offset_kf;
if (ijnum >= 0) {
offset_kf = offset_k;
} else {
ijnum = red_acc[2*m+0];
offset_kf = red_acc[2*m+1];
}
//int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride;
//int idx = iix*n_stride + j*t_per_atom + offset_kf;
int idx;
zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
j, ijnum, offset_kf, idx);
acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
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 (eflag>0) {
energy+=zeta_ji.z*tpainv;
}
if (vflag>0) {
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_packed[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];
if (rsq2 > cutsq[jikparam]) continue;
numtyp r2 = ucl_sqrt(rsq2);
numtyp r2inv = ucl_rsqrt(rsq2);
numtyp fi[3], fj[3], fk[3];
numtyp4 ts1_param, ts2_param, ts4_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);
c = ts4_param.x;
d = ts4_param.y;
h = ts4_param.z;
gamma = ts4_param.w;
attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
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]);
//int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride;
//int idx = kk*n_stride + j*t_per_atom + offset_k;
int idx;
zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom,
j, nbor_k, offset_k, idx);
acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
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);
c = ts4_param.x;
d = ts4_param.y;
h = ts4_param.z;
gamma = ts4_param.w;
attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
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
#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);
#endif
} // if ii
}
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