37f22c8627
- Optimizations for molecular systems - Improved kernel performance and greater CPU overlap - Reduced GPU to CPU communications for discrete devices - Switch classic Intel makefiles to use LLVM-based compilers - Prefetch optimizations supported for OpenCL - Optimized data repack for quaternions
866 lines
38 KiB
Plaintext
866 lines
38 KiB
Plaintext
// **************************************************************************
|
|
// vashishta.cu
|
|
// -------------------
|
|
// Anders Hafreager (UiO)
|
|
//
|
|
// Device code for acceleration of the vashishta pair style
|
|
//
|
|
// __________________________________________________________________________
|
|
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
// __________________________________________________________________________
|
|
//
|
|
// begin : Mon June 12, 2017
|
|
// email : andershaf@gmail.com
|
|
// ***************************************************************************
|
|
|
|
#if defined(NV_KERNEL) || defined(USE_HIP)
|
|
#include "lal_aux_fun1.h"
|
|
|
|
#ifndef _DOUBLE_DOUBLE
|
|
_texture( pos_tex,float4);
|
|
_texture( param1_tex,float4);
|
|
_texture( param2_tex,float4);
|
|
_texture( param3_tex,float4);
|
|
_texture( param4_tex,float4);
|
|
_texture( param5_tex,float4);
|
|
#else
|
|
_texture_2d( pos_tex,int4);
|
|
_texture( param1_tex,int4);
|
|
_texture( param2_tex,int4);
|
|
_texture( param3_tex,int4);
|
|
_texture( param4_tex,int4);
|
|
_texture( param5_tex,int4);
|
|
#endif
|
|
|
|
#if (__CUDACC_VER_MAJOR__ >= 11)
|
|
#define param1_tex param1
|
|
#define param2_tex param2
|
|
#define param3_tex param3
|
|
#define param4_tex param4
|
|
#define param5_tex param5
|
|
#endif
|
|
|
|
#else
|
|
#define pos_tex x_
|
|
#define param1_tex param1
|
|
#define param2_tex param2
|
|
#define param3_tex param3
|
|
#define param4_tex param4
|
|
#define param5_tex param5
|
|
#endif
|
|
|
|
|
|
|
|
#define THIRD (numtyp)0.66666666666666666667
|
|
|
|
//#define THREE_CONCURRENT
|
|
|
|
#if (SHUFFLE_AVAIL == 0)
|
|
|
|
#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) { \
|
|
acctyp3 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
|
|
|
|
#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) { \
|
|
acctyp3 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) { \
|
|
acctyp3 old=ans[ii]; \
|
|
old.x+=f.x; \
|
|
old.y+=f.y; \
|
|
old.z+=f.z; \
|
|
ans[ii]=old; \
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
__kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict param4,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements, const int nparams,
|
|
__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 itype=ix.w;
|
|
itype=map[itype];
|
|
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) {
|
|
ucl_prefetch(dev_packed+nbor+nbor_pitch);
|
|
int sj=dev_packed[nbor];
|
|
int j = sj & 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<param4[ijparam].x) {
|
|
*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
|
|
}
|
|
|
|
__kernel void k_vashishta(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict param1,
|
|
const __global numtyp4 *restrict param2,
|
|
const __global numtyp4 *restrict param3,
|
|
const __global numtyp4 *restrict param4,
|
|
const __global numtyp4 *restrict param5,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements,
|
|
const __global int * dev_packed,
|
|
__global acctyp3 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag, const int inum,
|
|
const int nbor_pitch, const int ev_stride) {
|
|
const int ii=GLOBAL_ID_X;
|
|
|
|
local_allocate_store_pair();
|
|
|
|
acctyp3 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) {
|
|
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 itype=ix.w;
|
|
itype=map[itype];
|
|
|
|
for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
|
|
ucl_prefetch(dev_packed+nbor+nbor_pitch);
|
|
|
|
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<param4[ijparam].z) { // cutsq = param4[ijparam].z
|
|
numtyp4 param1_ijparam; fetch4(param1_ijparam,ijparam,param1_tex);
|
|
numtyp param1_eta=param1_ijparam.x;
|
|
numtyp param1_lam1inv=param1_ijparam.y;
|
|
numtyp param1_lam4inv=param1_ijparam.z;
|
|
numtyp param1_zizj=param1_ijparam.w;
|
|
|
|
numtyp4 param2_ijparam; fetch4(param2_ijparam,ijparam,param2_tex);
|
|
numtyp param2_mbigd=param2_ijparam.x;
|
|
numtyp param2_dvrc =param2_ijparam.y;
|
|
numtyp param2_big6w=param2_ijparam.z;
|
|
numtyp param2_heta =param2_ijparam.w;
|
|
|
|
numtyp4 param3_ijparam; fetch4(param3_ijparam,ijparam,param3_tex);
|
|
numtyp param3_bigh=param3_ijparam.x;
|
|
numtyp param3_bigw=param3_ijparam.y;
|
|
numtyp param3_dvrc=param3_ijparam.z;
|
|
numtyp param3_c0 =param3_ijparam.w;
|
|
|
|
numtyp r=ucl_sqrt(rsq);
|
|
numtyp rinvsq=1.0/rsq;
|
|
numtyp r4inv = rinvsq*rinvsq;
|
|
numtyp r6inv = rinvsq*r4inv;
|
|
|
|
numtyp reta = ucl_powr(r,-param1_eta);
|
|
numtyp lam1r = r*param1_lam1inv;
|
|
numtyp lam4r = r*param1_lam4inv;
|
|
numtyp vc2 = param1_zizj * ucl_exp(-lam1r)/r;
|
|
numtyp vc3 = param2_mbigd * r4inv*ucl_exp(-lam4r);
|
|
|
|
numtyp force = (param2_dvrc*r
|
|
- (4.0*vc3 + lam4r*vc3+param2_big6w*r6inv
|
|
- param2_heta*reta - vc2 - lam1r*vc2)
|
|
) * rinvsq;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (EVFLAG && eflag)
|
|
energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
|
|
|
|
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
|
|
const int tid=THREAD_ID_X;
|
|
store_answers_p(f,energy,virial,ii,inum,tid,1,0,eflag,vflag,ans,engv,
|
|
ev_stride);
|
|
}
|
|
|
|
#define threebody(delr1x, delr1y, delr1z, eflag, energy) \
|
|
{ \
|
|
numtyp r1 = ucl_sqrt(rsq1); \
|
|
numtyp rinvsq1 = ucl_recip(rsq1); \
|
|
numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \
|
|
numtyp gsrainv1 = param_gamma_ij * rainv1; \
|
|
numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \
|
|
numtyp expgsrainv1 = ucl_exp(gsrainv1); \
|
|
\
|
|
numtyp r2 = ucl_sqrt(rsq2); \
|
|
numtyp rinvsq2 = ucl_recip(rsq2); \
|
|
numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \
|
|
numtyp gsrainv2 = param_gamma_ik * rainv2; \
|
|
numtyp gsrainvsq2 = gsrainv2*rainv2/r2; \
|
|
numtyp expgsrainv2 = ucl_exp(gsrainv2); \
|
|
\
|
|
numtyp rinv12 = ucl_recip(r1*r2); \
|
|
numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \
|
|
numtyp delcs = cs - param_costheta_ijk; \
|
|
numtyp delcssq = delcs*delcs; \
|
|
numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \
|
|
numtyp pcsinvsq = pcsinv*pcsinv; \
|
|
numtyp pcs = delcssq/pcsinv; \
|
|
\
|
|
numtyp facexp = expgsrainv1*expgsrainv2; \
|
|
\
|
|
numtyp facrad = param_bigb_ijk * facexp*pcs; \
|
|
numtyp frad1 = facrad*gsrainvsq1; \
|
|
numtyp frad2 = facrad*gsrainvsq2; \
|
|
numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \
|
|
numtyp facang12 = rinv12*facang; \
|
|
numtyp csfacang = cs*facang; \
|
|
numtyp csfac1 = rinvsq1*csfacang; \
|
|
\
|
|
fjx = delr1x*(frad1+csfac1)-delr2x*facang12; \
|
|
fjy = delr1y*(frad1+csfac1)-delr2y*facang12; \
|
|
fjz = delr1z*(frad1+csfac1)-delr2z*facang12; \
|
|
\
|
|
numtyp csfac2 = rinvsq2*csfacang; \
|
|
\
|
|
fkx = delr2x*(frad2+csfac2)-delr1x*facang12; \
|
|
fky = delr2y*(frad2+csfac2)-delr1y*facang12; \
|
|
fkz = delr2z*(frad2+csfac2)-delr1z*facang12; \
|
|
\
|
|
if (EVFLAG && eflag) \
|
|
energy+=facrad; \
|
|
if (EVFLAG && vflag) { \
|
|
virial[0] += delr1x*fjx + delr2x*fkx; \
|
|
virial[1] += delr1y*fjy + delr2y*fky; \
|
|
virial[2] += delr1z*fjz + delr2z*fkz; \
|
|
virial[3] += delr1x*fjy + delr2x*fky; \
|
|
virial[4] += delr1x*fjz + delr2x*fkz; \
|
|
virial[5] += delr1y*fjz + delr2y*fkz; \
|
|
} \
|
|
}
|
|
|
|
#define threebody_half(delr1x, delr1y, delr1z) \
|
|
{ \
|
|
numtyp r1 = ucl_sqrt(rsq1); \
|
|
numtyp rinvsq1 = ucl_recip(rsq1); \
|
|
numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \
|
|
numtyp gsrainv1 = param_gamma_ij * rainv1; \
|
|
numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \
|
|
numtyp expgsrainv1 = ucl_exp(gsrainv1); \
|
|
\
|
|
numtyp r2 = ucl_sqrt(rsq2); \
|
|
numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \
|
|
numtyp gsrainv2 = param_gamma_ik * rainv2; \
|
|
numtyp expgsrainv2 = ucl_exp(gsrainv2); \
|
|
\
|
|
numtyp rinv12 = ucl_recip(r1*r2); \
|
|
numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \
|
|
numtyp delcs = cs - param_costheta_ijk; \
|
|
numtyp delcssq = delcs*delcs; \
|
|
numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \
|
|
numtyp pcsinvsq = pcsinv*pcsinv; \
|
|
numtyp pcs = delcssq/pcsinv; \
|
|
\
|
|
numtyp facexp = expgsrainv1*expgsrainv2; \
|
|
\
|
|
numtyp facrad = param_bigb_ijk * facexp*pcs; \
|
|
numtyp frad1 = facrad*gsrainvsq1; \
|
|
numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \
|
|
numtyp facang12 = rinv12*facang; \
|
|
numtyp csfacang = cs*facang; \
|
|
numtyp csfac1 = rinvsq1*csfacang; \
|
|
\
|
|
fjx = delr1x*(frad1+csfac1)-delr2x*facang12; \
|
|
fjy = delr1y*(frad1+csfac1)-delr2y*facang12; \
|
|
fjz = delr1z*(frad1+csfac1)-delr2z*facang12; \
|
|
}
|
|
|
|
__kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict param1,
|
|
const __global numtyp4 *restrict param2,
|
|
const __global numtyp4 *restrict param3,
|
|
const __global numtyp4 *restrict param4,
|
|
const __global numtyp4 *restrict param5,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements,
|
|
const __global int * dev_nbor,
|
|
__global acctyp3 *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) {
|
|
int n_stride;
|
|
const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
|
|
numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
local_allocate_store_three();
|
|
|
|
acctyp3 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 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];
|
|
|
|
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 delr1x = jx.x-ix.x;
|
|
numtyp delr1y = jx.y-ix.y;
|
|
numtyp delr1z = jx.z-ix.z;
|
|
numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
|
|
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
|
|
numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
|
|
param_r0sq_ij=param4_ijparam.x;
|
|
if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1
|
|
param_gamma_ij=param4_ijparam.y;
|
|
param_r0_ij=param4_ijparam.w;
|
|
|
|
int nbor_k = nbor_j-offset_j+offset_k;
|
|
if (nbor_k<=nbor_j) nbor_k += n_stride;
|
|
|
|
for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
|
|
int k=dev_nbor[nbor_k];
|
|
k &= NEIGHMASK;
|
|
|
|
numtyp4 kx; fetch4(kx,k,pos_tex);
|
|
int ktype=kx.w;
|
|
ktype=map[ktype];
|
|
int ikparam=elem2param[itype*nelements*nelements+ktype*nelements+ktype];
|
|
numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
|
|
|
|
numtyp delr2x = kx.x-ix.x;
|
|
numtyp delr2y = kx.y-ix.y;
|
|
numtyp delr2z = kx.z-ix.z;
|
|
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
|
|
|
|
param_r0sq_ik=param4_ikparam.x;
|
|
if (rsq2 < param_r0sq_ik) {
|
|
param_gamma_ik=param4_ikparam.y;
|
|
param_r0_ik=param4_ikparam.w;
|
|
|
|
int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
|
|
numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
|
|
param_bigc_ijk=param5_ijkparam.x;
|
|
param_bigb_ijk=param5_ijkparam.z;
|
|
param_big2b_ijk=param5_ijkparam.w;
|
|
param_costheta_ijk=param5_ijkparam.y;
|
|
|
|
numtyp fjx, fjy, fjz, fkx, fky, fkz;
|
|
threebody(delr1x,delr1y,delr1z,eflag,energy);
|
|
|
|
f.x -= fjx + fkx;
|
|
f.y -= fjy + fky;
|
|
f.z -= fjz + fkz;
|
|
}
|
|
}
|
|
} // for nbor
|
|
|
|
numtyp pre;
|
|
if (evatom==1)
|
|
pre=THIRD;
|
|
else
|
|
pre=(numtyp)2.0;
|
|
energy*=pre;
|
|
for (int i=0; i<6; i++)
|
|
virial[i]*=pre;
|
|
} // if ii
|
|
store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
|
|
eflag,vflag,ans,engv);
|
|
}
|
|
|
|
__kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict param1,
|
|
const __global numtyp4 *restrict param2,
|
|
const __global numtyp4 *restrict param3,
|
|
const __global numtyp4 *restrict param4,
|
|
const __global numtyp4 *restrict param5,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements,
|
|
const __global int * dev_nbor,
|
|
const __global int * dev_ilist,
|
|
__global acctyp3 *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) {
|
|
int n_stride;
|
|
const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
|
|
numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
local_allocate_store_three();
|
|
|
|
acctyp3 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 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];
|
|
|
|
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 delr1x = ix.x-jx.x;
|
|
numtyp delr1y = ix.y-jx.y;
|
|
numtyp delr1z = ix.z-jx.z;
|
|
numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
|
|
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
|
|
param_r0sq_ij = param4_ijparam.x;
|
|
if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1
|
|
|
|
param_gamma_ij=param4_ijparam.y;
|
|
param_r0_ij = param4_ijparam.w;
|
|
|
|
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;
|
|
|
|
for ( ; 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 ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; //jk
|
|
|
|
numtyp delr2x = kx.x - jx.x;
|
|
numtyp delr2y = kx.y - jx.y;
|
|
numtyp delr2z = kx.z - jx.z;
|
|
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
|
|
numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
|
|
param_r0sq_ik=param4_ikparam.x;
|
|
|
|
if (rsq2 < param_r0sq_ik) {
|
|
param_gamma_ik=param4_ikparam.y;
|
|
param_r0_ik=param4_ikparam.w;
|
|
|
|
int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik
|
|
numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
|
|
param_bigc_ijk=param5_ijkparam.x;
|
|
param_costheta_ijk=param5_ijkparam.y;
|
|
param_bigb_ijk=param5_ijkparam.z;
|
|
param_big2b_ijk=param5_ijkparam.w;
|
|
|
|
numtyp fjx, fjy, fjz;
|
|
//if (evatom==0) {
|
|
threebody_half(delr1x,delr1y,delr1z);
|
|
//} else {
|
|
// numtyp fkx, fky, fkz;
|
|
// threebody(delr1x,delr1y,delr1z,eflag,energy);
|
|
//}
|
|
|
|
f.x += fjx;
|
|
f.y += fjy;
|
|
f.z += fjz;
|
|
}
|
|
}
|
|
|
|
} // 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
|
|
}
|
|
|
|
__kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict param1,
|
|
const __global numtyp4 *restrict param2,
|
|
const __global numtyp4 *restrict param3,
|
|
const __global numtyp4 *restrict param4,
|
|
const __global numtyp4 *restrict param5,
|
|
const __global int *restrict map,
|
|
const __global int *restrict elem2param,
|
|
const int nelements,
|
|
const __global int * dev_nbor,
|
|
const __global int * dev_ilist,
|
|
__global acctyp3 *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) {
|
|
int n_stride;
|
|
const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
|
|
numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
|
|
numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
|
|
|
|
int tid, ii, offset;
|
|
atom_info(tpa_sq,ii,tid,offset);
|
|
|
|
local_allocate_store_three();
|
|
|
|
acctyp3 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 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];
|
|
|
|
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 delr1x = ix.x-jx.x;
|
|
numtyp delr1y = ix.y-jx.y;
|
|
numtyp delr1z = ix.z-jx.z;
|
|
numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
|
|
|
|
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
|
|
numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
|
|
param_r0sq_ij=param4_ijparam.x;
|
|
if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1
|
|
|
|
param_gamma_ij=param4_ijparam.y;
|
|
param_r0_ij=param4_ijparam.w;
|
|
|
|
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;
|
|
|
|
for ( ; 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 ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; // jk
|
|
numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
|
|
|
|
numtyp delr2x = kx.x - jx.x;
|
|
numtyp delr2y = kx.y - jx.y;
|
|
numtyp delr2z = kx.z - jx.z;
|
|
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
|
|
param_r0sq_ik=param4_ikparam.x;
|
|
|
|
if (rsq2 < param_r0sq_ik) {
|
|
param_gamma_ik=param4_ikparam.y;
|
|
param_r0_ik=param4_ikparam.w;
|
|
|
|
int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; // jik
|
|
numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
|
|
param_bigc_ijk=param5_ijkparam.x;
|
|
param_costheta_ijk=param5_ijkparam.y;
|
|
param_bigb_ijk=param5_ijkparam.z;
|
|
param_big2b_ijk=param5_ijkparam.w;
|
|
|
|
numtyp fjx, fjy, fjz, fkx, fky, fkz;
|
|
threebody(delr1x,delr1y,delr1z,eflag,energy);
|
|
|
|
f.x += fjx;
|
|
f.y += fjy;
|
|
f.z += fjz;
|
|
}
|
|
}
|
|
|
|
} // for nbor
|
|
energy*=THIRD;
|
|
for (int i=0; i<6; i++)
|
|
virial[i]*=THIRD;
|
|
} // 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
|
|
}
|
|
|