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
2520 lines
99 KiB
Plaintext
2520 lines
99 KiB
Plaintext
// **************************************************************************
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// hippo.cu
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// -------------------
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// Trung Dac Nguyen (Northwestern)
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//
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// Device code for acceleration of the hippo pair style
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//
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// __________________________________________________________________________
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// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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// __________________________________________________________________________
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//
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// begin :
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// email : trung.nguyen@northwestern.edu
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// ***************************************************************************
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#if defined(NV_KERNEL) || defined(USE_HIP)
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#include "lal_hippo_extra.h"
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#ifdef LAMMPS_SMALLBIG
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#define tagint int
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#endif
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#ifdef LAMMPS_BIGBIG
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#include "inttypes.h"
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#define tagint int64_t
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#endif
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#ifdef LAMMPS_SMALLSMALL
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#define tagint int
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#endif
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#ifndef _DOUBLE_DOUBLE
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_texture( pos_tex,float4);
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_texture( q_tex,float);
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#else
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_texture_2d( pos_tex,int4);
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_texture( q_tex,int2);
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#endif
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#else
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#define pos_tex x_
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#define q_tex q_
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#ifdef LAMMPS_SMALLBIG
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#define tagint int
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#endif
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#ifdef LAMMPS_BIGBIG
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#define tagint long
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#endif
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#ifdef LAMMPS_SMALLSMALL
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#define tagint int
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#endif
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#endif // defined(NV_KERNEL) || defined(USE_HIP)
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#if (SHUFFLE_AVAIL == 0)
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#define local_allocate_store_ufld() \
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__local acctyp red_acc[6][BLOCK_PAIR];
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#define store_answers_hippo_tq(tq, ii, inum,tid, t_per_atom, offset, i, \
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tep) \
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if (t_per_atom>1) { \
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red_acc[0][tid]=tq.x; \
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red_acc[1][tid]=tq.y; \
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red_acc[2][tid]=tq.z; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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simdsync(); \
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if (offset < s) { \
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for (int r=0; r<3; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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tq.x=red_acc[0][tid]; \
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tq.y=red_acc[1][tid]; \
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tq.z=red_acc[2][tid]; \
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} \
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if (offset==0 && ii<inum) { \
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tep[i]=tq; \
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}
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#define store_answers_tep(ufld, dufld, ii, inum,tid, t_per_atom, offset, \
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i, tep) \
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if (t_per_atom>1) { \
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red_acc[0][tid]=ufld[0]; \
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red_acc[1][tid]=ufld[1]; \
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red_acc[2][tid]=ufld[2]; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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simdsync(); \
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if (offset < s) { \
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for (int r=0; r<3; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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ufld[0]=red_acc[0][tid]; \
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ufld[1]=red_acc[1][tid]; \
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ufld[2]=red_acc[2][tid]; \
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red_acc[0][tid]=dufld[0]; \
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red_acc[1][tid]=dufld[1]; \
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red_acc[2][tid]=dufld[2]; \
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red_acc[3][tid]=dufld[3]; \
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red_acc[4][tid]=dufld[4]; \
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red_acc[5][tid]=dufld[5]; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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simdsync(); \
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if (offset < s) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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dufld[0]=red_acc[0][tid]; \
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dufld[1]=red_acc[1][tid]; \
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dufld[2]=red_acc[2][tid]; \
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dufld[3]=red_acc[3][tid]; \
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dufld[4]=red_acc[4][tid]; \
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dufld[5]=red_acc[5][tid]; \
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} \
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if (offset==0 && ii<inum) { \
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acctyp3 t; \
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t.x = diz*ufld[1] - diy*ufld[2] + qixz*dufld[1] - qixy*dufld[3] + \
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(numtyp)2.0*qiyz*(dufld[2]-dufld[5]) + (qizz-qiyy)*dufld[4]; \
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t.y = dix*ufld[2] - diz*ufld[0] - qiyz*dufld[1] + qixy*dufld[4] + \
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(numtyp)2.0*qixz*(dufld[5]-dufld[0]) + (qixx-qizz)*dufld[3]; \
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t.z = diy*ufld[0] - dix*ufld[1] + qiyz*dufld[3] - qixz*dufld[4] + \
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(numtyp)2.0*qixy*(dufld[0]-dufld[2]) + (qiyy-qixx)*dufld[1]; \
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tep[i]=t; \
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}
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#define store_answers_fieldp(_fieldp, ii, inum,tid, t_per_atom, offset, i, \
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fieldp) \
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if (t_per_atom>1) { \
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red_acc[0][tid]=_fieldp[0]; \
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red_acc[1][tid]=_fieldp[1]; \
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red_acc[2][tid]=_fieldp[2]; \
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red_acc[3][tid]=_fieldp[3]; \
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red_acc[4][tid]=_fieldp[4]; \
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red_acc[5][tid]=_fieldp[5]; \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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simdsync(); \
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if (offset < s) { \
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for (int r=0; r<6; r++) \
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red_acc[r][tid] += red_acc[r][tid+s]; \
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} \
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} \
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_fieldp[0]=red_acc[0][tid]; \
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_fieldp[1]=red_acc[1][tid]; \
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_fieldp[2]=red_acc[2][tid]; \
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_fieldp[3]=red_acc[3][tid]; \
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_fieldp[4]=red_acc[4][tid]; \
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_fieldp[5]=red_acc[5][tid]; \
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} \
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if (offset==0 && ii<inum) { \
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acctyp3 f, fp; \
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f.x = _fieldp[0]; \
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f.y = _fieldp[1]; \
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f.z = _fieldp[2]; \
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fieldp[ii] = f; \
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fp.x = _fieldp[3]; \
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fp.y = _fieldp[4]; \
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fp.z = _fieldp[5]; \
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fieldp[ii+inum] = fp; \
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}
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#define store_answers_acc(f,energy,e_coul, virial, ii, inum, tid, t_per_atom, \
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offset, eflag, vflag, ans, engv, ev_stride) \
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if (t_per_atom>1) { \
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simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z); \
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if (EVFLAG && (vflag==2 || eflag==2)) { \
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if (eflag) { \
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simdsync(); \
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simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
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} \
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if (vflag) { \
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simdsync(); \
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simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial); \
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} \
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} \
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} \
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if (offset==0 && ii<inum) { \
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acctyp3 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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} \
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if (EVFLAG && (eflag || vflag)) { \
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int ei=BLOCK_ID_X; \
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if (eflag!=2 && vflag!=2) { \
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if (eflag) { \
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simdsync(); \
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block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul); \
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if (vflag) __syncthreads(); \
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if (tid==0) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=ev_stride; \
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engv[ei]+=e_coul*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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if (vflag) { \
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simdsync(); \
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block_reduce_arr(6, simd_size(), red_acc, tid, virial); \
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if (tid==0) { \
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for (int r=0; r<6; r++) { \
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engv[ei]+=virial[r]*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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} \
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} else if (offset==0 && ii<inum) { \
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int ei=ii; \
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if (EVFLAG && eflag) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=inum; \
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engv[ei]+=e_coul*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (EVFLAG && vflag) { \
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for (int i=0; i<6; i++) { \
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engv[ei]+=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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} \
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}
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#else // SHUFFLE_AVAIL == 1
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#define local_allocate_store_ufld()
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#define store_answers_hippo_tq(tq, ii, inum,tid, t_per_atom, offset, i, \
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tep) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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tq.x += shfl_down(tq.x, s, t_per_atom); \
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tq.y += shfl_down(tq.y, s, t_per_atom); \
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tq.z += shfl_down(tq.z, s, t_per_atom); \
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} \
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} \
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if (offset==0 && ii<inum) { \
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tep[i]=tq; \
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}
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#define store_answers_tep(ufld, dufld, ii, inum,tid, t_per_atom, offset, \
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i, tep) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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ufld[0] += shfl_down(ufld[0], s, t_per_atom); \
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ufld[1] += shfl_down(ufld[1], s, t_per_atom); \
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ufld[2] += shfl_down(ufld[2], s, t_per_atom); \
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dufld[0] += shfl_down(dufld[0], s, t_per_atom); \
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dufld[1] += shfl_down(dufld[1], s, t_per_atom); \
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dufld[2] += shfl_down(dufld[2], s, t_per_atom); \
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dufld[3] += shfl_down(dufld[3], s, t_per_atom); \
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dufld[4] += shfl_down(dufld[4], s, t_per_atom); \
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dufld[5] += shfl_down(dufld[5], s, t_per_atom); \
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} \
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} \
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if (offset==0 && ii<inum) { \
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acctyp3 t; \
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t.x = diz*ufld[1] - diy*ufld[2] + qixz*dufld[1] - qixy*dufld[3] + \
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(numtyp)2.0*qiyz*(dufld[2]-dufld[5]) + (qizz-qiyy)*dufld[4]; \
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t.y = dix*ufld[2] - diz*ufld[0] - qiyz*dufld[1] + qixy*dufld[4] + \
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(numtyp)2.0*qixz*(dufld[5]-dufld[0]) + (qixx-qizz)*dufld[3]; \
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t.z = diy*ufld[0] - dix*ufld[1] + qiyz*dufld[3] - qixz*dufld[4] + \
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(numtyp)2.0*qixy*(dufld[0]-dufld[2]) + (qiyy-qixx)*dufld[1]; \
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tep[i]=t; \
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}
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#define store_answers_fieldp(_fieldp, ii, inum, tid, t_per_atom, offset, i, \
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fieldp) \
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if (t_per_atom>1) { \
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for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
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_fieldp[0] += shfl_down(_fieldp[0], s, t_per_atom); \
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_fieldp[1] += shfl_down(_fieldp[1], s, t_per_atom); \
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_fieldp[2] += shfl_down(_fieldp[2], s, t_per_atom); \
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_fieldp[3] += shfl_down(_fieldp[3], s, t_per_atom); \
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_fieldp[4] += shfl_down(_fieldp[4], s, t_per_atom); \
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_fieldp[5] += shfl_down(_fieldp[5], s, t_per_atom); \
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} \
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} \
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if (offset==0 && ii<inum) { \
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acctyp3 f, fp; \
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f.x = _fieldp[0]; \
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f.y = _fieldp[1]; \
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f.z = _fieldp[2]; \
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fieldp[ii] = f; \
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fp.x = _fieldp[3]; \
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fp.y = _fieldp[4]; \
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fp.z = _fieldp[5]; \
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fieldp[ii+inum] = fp; \
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}
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#if (EVFLAG == 1)
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#define store_answers_acc(f,energy,e_coul, virial, ii, inum, tid, t_per_atom, \
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offset, eflag, vflag, ans, engv, ev_stride) \
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if (t_per_atom>1) { \
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simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \
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if (vflag==2 || eflag==2) { \
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if (eflag) \
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simd_reduce_add2(t_per_atom,energy,e_coul); \
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if (vflag) \
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simd_reduce_arr(6, t_per_atom,virial); \
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} \
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} \
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if (offset==0 && ii<inum) { \
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acctyp3 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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} \
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if (eflag || vflag) { \
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if (eflag!=2 && vflag!=2) { \
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const int vwidth = simd_size(); \
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const int voffset = tid & (simd_size() - 1); \
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const int bnum = tid/simd_size(); \
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int active_subgs = BLOCK_SIZE_X/simd_size(); \
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for ( ; active_subgs > 1; active_subgs /= vwidth) { \
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if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads(); \
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if (bnum < active_subgs) { \
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if (eflag) { \
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simd_reduce_add2(vwidth, energy, e_coul); \
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if (voffset==0) { \
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red_acc[6][bnum] = energy; \
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red_acc[7][bnum] = e_coul; \
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} \
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} \
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if (vflag) { \
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simd_reduce_arr(6, vwidth, virial); \
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if (voffset==0) \
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for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r]; \
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} \
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} \
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\
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__syncthreads(); \
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if (tid < active_subgs) { \
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if (eflag) { \
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energy = red_acc[6][tid]; \
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e_coul = red_acc[7][tid]; \
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} \
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if (vflag) \
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for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid]; \
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} else { \
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if (eflag) energy = e_coul = (acctyp)0; \
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if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0; \
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} \
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} \
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\
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if (bnum == 0) { \
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int ei=BLOCK_ID_X; \
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if (eflag) { \
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simd_reduce_add2(vwidth, energy, e_coul); \
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if (tid==0) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=ev_stride; \
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engv[ei]+=e_coul*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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if (vflag) { \
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simd_reduce_arr(6, vwidth, virial); \
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if (tid==0) { \
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for (int r=0; r<6; r++) { \
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engv[ei]+=virial[r]*(acctyp)0.5; \
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ei+=ev_stride; \
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} \
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} \
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} \
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} \
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} else if (offset==0 && ii<inum) { \
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int ei=ii; \
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if (eflag) { \
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engv[ei]+=energy*(acctyp)0.5; \
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ei+=inum; \
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engv[ei]+=e_coul*(acctyp)0.5; \
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ei+=inum; \
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} \
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if (vflag) { \
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for (int i=0; i<6; i++) { \
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engv[ei]+=virial[i]*(acctyp)0.5; \
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ei+=inum; \
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} \
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} \
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} \
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}
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// EVFLAG == 0
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#else
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#define store_answers_acc(f,energy,e_coul, virial, ii, inum, tid, t_per_atom, \
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offset, eflag, vflag, ans, engv, ev_stride) \
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if (t_per_atom>1) \
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simd_reduce_add3(t_per_atom, f.x, f.y, f.z); \
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if (offset==0 && ii<inum) { \
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acctyp3 old=ans[ii]; \
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old.x+=f.x; \
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old.y+=f.y; \
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old.z+=f.z; \
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ans[ii]=old; \
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}
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#endif // EVFLAG
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#endif // SHUFFLE_AVAIL
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#define MIN(A,B) ((A) < (B) ? (A) : (B))
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#define MY_PIS (acctyp)1.77245385090551602729
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/* ----------------------------------------------------------------------
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repulsion = Pauli repulsion interactions
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adapted from Tinker erepel1b() routine
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------------------------------------------------------------------------- */
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__kernel void k_hippo_repulsion(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict extra,
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const __global numtyp4 *restrict coeff_rep,
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const __global numtyp4 *restrict sp_nonpolar,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
const __global int *dev_short_nbor,
|
|
__global acctyp3 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
__global acctyp3 *restrict tep,
|
|
const int eflag, const int vflag, const int inum,
|
|
const int nall, const int nbor_pitch,
|
|
const int t_per_atom, const numtyp aewald,
|
|
const numtyp off2, const numtyp cut2,
|
|
const numtyp c0, const numtyp c1, const numtyp c2,
|
|
const numtyp c3, const numtyp c4, const numtyp c5)
|
|
{
|
|
int tid, ii, offset, i;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
int n_stride;
|
|
local_allocate_store_charge();
|
|
|
|
acctyp3 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp energy, e_coul, virial[6];
|
|
if (EVFLAG) {
|
|
energy=(acctyp)0;
|
|
e_coul=(acctyp)0;
|
|
for (int l=0; l<6; l++) virial[l]=(acctyp)0;
|
|
}
|
|
|
|
acctyp3 tq;
|
|
tq.x=(acctyp)0; tq.y=(acctyp)0; tq.z=(acctyp)0;
|
|
|
|
const __global numtyp4* polar1 = &extra[0];
|
|
const __global numtyp4* polar2 = &extra[nall];
|
|
const __global numtyp4* polar3 = &extra[2*nall];
|
|
|
|
if (ii<inum) {
|
|
int numj, nbor, nbor_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
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];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor];
|
|
nbor += n_stride;
|
|
nbor_end = nbor+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
const numtyp4 pol1i = polar1[i];
|
|
//numtyp ci = pol1i.x; // rpole[i][0];
|
|
numtyp dix = pol1i.y; // rpole[i][1];
|
|
numtyp diy = pol1i.z; // rpole[i][2];
|
|
numtyp diz = pol1i.w; // rpole[i][3];
|
|
const numtyp4 pol2i = polar2[i];
|
|
numtyp qixx = pol2i.x; // rpole[i][4];
|
|
numtyp qixy = pol2i.y; // rpole[i][5];
|
|
numtyp qixz = pol2i.z; // rpole[i][6];
|
|
numtyp qiyy = pol2i.w; // rpole[i][8];
|
|
const numtyp4 pol3i = polar3[i];
|
|
numtyp qiyz = pol3i.x; // rpole[i][9];
|
|
numtyp qizz = pol3i.y; // rpole[i][12];
|
|
int itype = pol3i.z; // amtype[i];
|
|
numtyp sizi = coeff_rep[itype].x; // sizpr[itype];
|
|
numtyp dmpi = coeff_rep[itype].y; // dmppr[itype];
|
|
numtyp vali = coeff_rep[itype].z; // elepr[itype];
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int jextra=nbor_mem[nbor];
|
|
int j = jextra & NEIGHMASK15;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
|
|
// Compute r12
|
|
numtyp xr = jx.x - ix.x;
|
|
numtyp yr = jx.y - ix.y;
|
|
numtyp zr = jx.z - ix.z;
|
|
numtyp r2 = xr*xr + yr*yr + zr*zr;
|
|
|
|
const numtyp4 pol1j = polar1[j];
|
|
//numtyp ck = pol1j.x; // rpole[j][0];
|
|
numtyp dkx = pol1j.y; // rpole[j][1];
|
|
numtyp dky = pol1j.z; // rpole[j][2];
|
|
numtyp dkz = pol1j.w; // rpole[j][3];
|
|
const numtyp4 pol2j = polar2[j];
|
|
numtyp qkxx = pol2j.x; // rpole[j][4];
|
|
numtyp qkxy = pol2j.y; // rpole[j][5];
|
|
numtyp qkxz = pol2j.z; // rpole[j][6];
|
|
numtyp qkyy = pol2j.w; // rpole[j][8];
|
|
const numtyp4 pol3j = polar3[j];
|
|
numtyp qkyz = pol3j.x; // rpole[j][9];
|
|
numtyp qkzz = pol3j.y; // rpole[j][12];
|
|
int jtype = pol3j.z; // amtype[j];
|
|
|
|
numtyp sizk = coeff_rep[jtype].x; // sizpr[jtype];
|
|
numtyp dmpk = coeff_rep[jtype].y; // dmppr[jtype];
|
|
numtyp valk = coeff_rep[jtype].z; // elepr[jtype];
|
|
|
|
const numtyp4 sp_nonpol = sp_nonpolar[sbmask15(jextra)];
|
|
numtyp factor_repel = sp_nonpol.x; // factor_repel = special_repel[sbmask15(j)];
|
|
if (factor_repel == (numtyp)0) continue;
|
|
|
|
// intermediates involving moments and separation distance
|
|
|
|
numtyp dir = dix*xr + diy*yr + diz*zr;
|
|
numtyp qix = qixx*xr + qixy*yr + qixz*zr;
|
|
numtyp qiy = qixy*xr + qiyy*yr + qiyz*zr;
|
|
numtyp qiz = qixz*xr + qiyz*yr + qizz*zr;
|
|
numtyp qir = qix*xr + qiy*yr + qiz*zr;
|
|
numtyp dkr = dkx*xr + dky*yr + dkz*zr;
|
|
numtyp qkx = qkxx*xr + qkxy*yr + qkxz*zr;
|
|
numtyp qky = qkxy*xr + qkyy*yr + qkyz*zr;
|
|
numtyp qkz = qkxz*xr + qkyz*yr + qkzz*zr;
|
|
numtyp qkr = qkx*xr + qky*yr + qkz*zr;
|
|
|
|
numtyp dik = dix*dkx + diy*dky + diz*dkz;
|
|
numtyp qik = qix*qkx + qiy*qky + qiz*qkz;
|
|
numtyp diqk = dix*qkx + diy*qky + diz*qkz;
|
|
numtyp dkqi = dkx*qix + dky*qiy + dkz*qiz;
|
|
numtyp qiqk = (numtyp)2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) +
|
|
qixx*qkxx + qiyy*qkyy + qizz*qkzz;
|
|
|
|
// additional intermediates involving moments and distance
|
|
|
|
numtyp dirx = diy*zr - diz*yr;
|
|
numtyp diry = diz*xr - dix*zr;
|
|
numtyp dirz = dix*yr - diy*xr;
|
|
numtyp dikx = diy*dkz - diz*dky;
|
|
numtyp diky = diz*dkx - dix*dkz;
|
|
numtyp dikz = dix*dky - diy*dkx;
|
|
numtyp qirx = qiz*yr - qiy*zr;
|
|
numtyp qiry = qix*zr - qiz*xr;
|
|
numtyp qirz = qiy*xr - qix*yr;
|
|
numtyp qikx = qky*qiz - qkz*qiy;
|
|
numtyp qiky = qkz*qix - qkx*qiz;
|
|
numtyp qikz = qkx*qiy - qky*qix;
|
|
numtyp qixk = qixx*qkx + qixy*qky + qixz*qkz;
|
|
numtyp qiyk = qixy*qkx + qiyy*qky + qiyz*qkz;
|
|
numtyp qizk = qixz*qkx + qiyz*qky + qizz*qkz;
|
|
numtyp qkxi = qkxx*qix + qkxy*qiy + qkxz*qiz;
|
|
numtyp qkyi = qkxy*qix + qkyy*qiy + qkyz*qiz;
|
|
numtyp qkzi = qkxz*qix + qkyz*qiy + qkzz*qiz;
|
|
numtyp qikrx = qizk*yr - qiyk*zr;
|
|
numtyp qikry = qixk*zr - qizk*xr;
|
|
numtyp qikrz = qiyk*xr - qixk*yr;
|
|
numtyp diqkx = dix*qkxx + diy*qkxy + diz*qkxz;
|
|
numtyp diqky = dix*qkxy + diy*qkyy + diz*qkyz;
|
|
numtyp diqkz = dix*qkxz + diy*qkyz + diz*qkzz;
|
|
numtyp dkqix = dkx*qixx + dky*qixy + dkz*qixz;
|
|
numtyp dkqiy = dkx*qixy + dky*qiyy + dkz*qiyz;
|
|
numtyp dkqiz = dkx*qixz + dky*qiyz + dkz*qizz;
|
|
numtyp dkqirx = dkqiz*yr - dkqiy*zr;
|
|
numtyp dkqiry = dkqix*zr - dkqiz*xr;
|
|
numtyp dkqirz = dkqiy*xr - dkqix*yr;
|
|
numtyp dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy -
|
|
(numtyp)2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz - qixz*qkxy-qiyz*qkyy-qizz*qkyz);
|
|
numtyp dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz -
|
|
(numtyp)2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz - qixx*qkxz-qixy*qkyz-qixz*qkzz);
|
|
numtyp dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix -
|
|
(numtyp)2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz - qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
|
|
|
|
// get reciprocal distance terms for this interaction
|
|
|
|
numtyp r = ucl_sqrt(r2);
|
|
numtyp rinv = ucl_recip(r);
|
|
numtyp r2inv = rinv*rinv;
|
|
numtyp rr1 = rinv;
|
|
numtyp rr3 = rr1 * r2inv;
|
|
numtyp rr5 = (numtyp)3.0 * rr3 * r2inv;
|
|
numtyp rr7 = (numtyp)5.0 * rr5 * r2inv;
|
|
numtyp rr9 = (numtyp)7.0 * rr7 * r2inv;
|
|
numtyp rr11 = (numtyp)9.0 * rr9 * r2inv;
|
|
|
|
// get damping coefficients for the Pauli repulsion energy
|
|
numtyp dmpik[11];
|
|
damprep(r,r2,rr1,rr3,rr5,rr7,rr9,rr11,11,dmpi,dmpk,dmpik);
|
|
|
|
// calculate intermediate terms needed for the energy
|
|
|
|
numtyp term1 = vali*valk;
|
|
numtyp term2 = valk*dir - vali*dkr + dik;
|
|
numtyp term3 = vali*qkr + valk*qir - dir*dkr + (numtyp)2.0*(dkqi-diqk+qiqk);
|
|
numtyp term4 = dir*qkr - dkr*qir - (numtyp)4.0*qik;
|
|
numtyp term5 = qir*qkr;
|
|
numtyp eterm = term1*dmpik[0] + term2*dmpik[2] +
|
|
term3*dmpik[4] + term4*dmpik[6] + term5*dmpik[8];
|
|
|
|
// compute the Pauli repulsion energy for this interaction
|
|
|
|
numtyp sizik = sizi * sizk * factor_repel;
|
|
numtyp e = sizik * eterm * rr1;
|
|
|
|
// calculate intermediate terms for force and torque
|
|
|
|
numtyp de = term1*dmpik[2] + term2*dmpik[4] + term3*dmpik[6] +
|
|
term4*dmpik[8] + term5*dmpik[10];
|
|
term1 = -valk*dmpik[2] + dkr*dmpik[4] - qkr*dmpik[6];
|
|
term2 = vali*dmpik[2] + dir*dmpik[4] + qir*dmpik[6];
|
|
term3 = (numtyp)2.0 * dmpik[4];
|
|
term4 = (numtyp)2.0 * (-valk*dmpik[4] + dkr*dmpik[6] - qkr*dmpik[8]);
|
|
term5 = (numtyp)2.0 * (-vali*dmpik[4] - dir*dmpik[6] - qir*dmpik[8]);
|
|
numtyp term6 = (numtyp)4.0 * dmpik[6];
|
|
|
|
// compute the force components for this interaction
|
|
|
|
numtyp frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) +
|
|
term4*qix + term5*qkx + term6*(qixk+qkxi);
|
|
numtyp frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) +
|
|
term4*qiy + term5*qky + term6*(qiyk+qkyi);
|
|
numtyp frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) +
|
|
term4*qiz + term5*qkz + term6*(qizk+qkzi);
|
|
|
|
frcx = frcx*rr1 + eterm*rr3*xr;
|
|
frcy = frcy*rr1 + eterm*rr3*yr;
|
|
frcz = frcz*rr1 + eterm*rr3*zr;
|
|
frcx = sizik * frcx;
|
|
frcy = sizik * frcy;
|
|
frcz = sizik * frcz;
|
|
|
|
// compute the torque components for this interaction
|
|
|
|
numtyp ttmix = -dmpik[2]*dikx + term1*dirx + term3*(dqikx+dkqirx) -
|
|
term4*qirx - term6*(qikrx+qikx);
|
|
numtyp ttmiy = -dmpik[2]*diky + term1*diry + term3*(dqiky+dkqiry) -
|
|
term4*qiry - term6*(qikry+qiky);
|
|
numtyp ttmiz = -dmpik[2]*dikz + term1*dirz + term3*(dqikz+dkqirz) -
|
|
term4*qirz - term6*(qikrz+qikz);
|
|
ttmix = sizik * ttmix * rr1;
|
|
ttmiy = sizik * ttmiy * rr1;
|
|
ttmiz = sizik * ttmiz * rr1;
|
|
|
|
// use energy switching if near the cutoff distance
|
|
|
|
if (r2 > cut2) {
|
|
numtyp r3 = r2 * r;
|
|
numtyp r4 = r2 * r2;
|
|
numtyp r5 = r2 * r3;
|
|
numtyp taper = c5*r5 + c4*r4 + c3*r3 + c2*r2 + c1*r + c0;
|
|
numtyp dtaper = (numtyp)5.0*c5*r4 + (numtyp)4.0*c4*r3 +
|
|
(numtyp)3.0*c3*r2 + (numtyp)2.0*c2*r + c1;
|
|
dtaper *= e * rr1;
|
|
e *= taper;
|
|
frcx = frcx*taper - dtaper*xr;
|
|
frcy = frcy*taper - dtaper*yr;
|
|
frcz = frcz*taper - dtaper*zr;
|
|
ttmix *= taper;
|
|
ttmiy *= taper;
|
|
ttmiz *= taper;
|
|
}
|
|
|
|
energy += e;
|
|
|
|
// increment force-based gradient and torque on atom I
|
|
|
|
f.x -= frcx;
|
|
f.y -= frcy;
|
|
f.z -= frcz;
|
|
tq.x += ttmix;
|
|
tq.y += ttmiy;
|
|
tq.z += ttmiz;
|
|
|
|
// increment the internal virial tensor components
|
|
if (EVFLAG && vflag) {
|
|
numtyp vxx = -xr * frcx;
|
|
numtyp vxy = (numtyp)-0.5 * (yr*frcx+xr*frcy);
|
|
numtyp vxz = (numtyp)-0.5 * (zr*frcx+xr*frcz);
|
|
numtyp vyy = -yr * frcy;
|
|
numtyp vyz = (numtyp)-0.5 * (zr*frcy+yr*frcz);
|
|
numtyp vzz = -zr * frcz;
|
|
|
|
virial[0] -= vxx;
|
|
virial[1] -= vyy;
|
|
virial[2] -= vzz;
|
|
virial[3] -= vxy;
|
|
virial[4] -= vxz;
|
|
virial[5] -= vyz;
|
|
}
|
|
} // nbor
|
|
|
|
} // ii<inum
|
|
|
|
// accumulate tq
|
|
store_answers_hippo_tq(tq,ii,inum,tid,t_per_atom,offset,i,tep);
|
|
// accumate force, energy and virial
|
|
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,
|
|
offset,eflag,vflag,ans,engv);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
dispersion = real-space portion of Ewald dispersion
|
|
adapted from Tinker edreal1d() routine
|
|
------------------------------------------------------------------------- */
|
|
|
|
__kernel void k_hippo_dispersion(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict extra,
|
|
const __global numtyp4 *restrict coeff_amtype,
|
|
const __global numtyp4 *restrict coeff_amclass,
|
|
const __global numtyp4 *restrict sp_nonpolar,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
const __global int *dev_short_nbor,
|
|
__global acctyp3 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag, const int inum,
|
|
const int nall, const int nbor_pitch,
|
|
const int t_per_atom, const numtyp aewald,
|
|
const numtyp off2)
|
|
{
|
|
int tid, ii, offset, i;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
int n_stride;
|
|
local_allocate_store_charge();
|
|
|
|
acctyp3 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp energy, e_coul, virial[6];
|
|
if (EVFLAG) {
|
|
energy=(acctyp)0;
|
|
e_coul=(acctyp)0;
|
|
for (int l=0; l<6; l++) virial[l]=(acctyp)0;
|
|
}
|
|
|
|
const __global numtyp4* polar3 = &extra[2*nall];
|
|
|
|
if (ii<inum) {
|
|
int itype,iclass;
|
|
numtyp ci,ai;
|
|
|
|
int numj, nbor, nbor_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
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];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor];
|
|
nbor += n_stride;
|
|
nbor_end = nbor+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
itype = polar3[i].z; // amtype[i];
|
|
iclass = coeff_amtype[itype].w; // amtype2class[itype];
|
|
ci = coeff_amclass[iclass].x; // csix[iclass];
|
|
ai = coeff_amclass[iclass].y; // adisp[iclass];
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int jextra=nbor_mem[nbor];
|
|
int j = jextra & NEIGHMASK15;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
|
|
// Compute r12
|
|
numtyp xr = ix.x - jx.x;
|
|
numtyp yr = ix.y - jx.y;
|
|
numtyp zr = ix.z - jx.z;
|
|
numtyp r2 = xr*xr + yr*yr + zr*zr;
|
|
|
|
int jtype = polar3[j].z; // amtype[j];
|
|
int jclass = coeff_amtype[jtype].w; // amtype2class[jtype];
|
|
numtyp ck = coeff_amclass[jclass].x; // csix[jclass];
|
|
numtyp ak = coeff_amclass[jclass].y; // adisp[jclass];
|
|
|
|
numtyp r6 = r2*r2*r2;
|
|
numtyp ralpha2 = r2 * aewald*aewald;
|
|
numtyp term = (numtyp)1.0 + ralpha2 + (numtyp)0.5*ralpha2*ralpha2;
|
|
numtyp expterm = ucl_exp(-ralpha2);
|
|
numtyp expa = expterm * term;
|
|
|
|
// find the damping factor for the dispersion interaction
|
|
|
|
numtyp r = ucl_sqrt(r2);
|
|
numtyp r7 = r6 * r;
|
|
numtyp di = ai * r;
|
|
numtyp di2 = di * di;
|
|
numtyp di3 = di * di2;
|
|
numtyp dk = ak * r;
|
|
numtyp expi = ucl_exp(-di);
|
|
numtyp expk = ucl_exp(-dk);
|
|
|
|
numtyp ai2,ak2;
|
|
numtyp di4,di5;
|
|
numtyp dk2,dk3;
|
|
numtyp ti,ti2;
|
|
numtyp tk,tk2;
|
|
numtyp damp3,damp5;
|
|
numtyp ddamp;
|
|
const numtyp4 sp_nonpol = sp_nonpolar[sbmask15(jextra)];
|
|
numtyp factor_disp = sp_nonpol.y; // factor_disp = special_disp[sbmask15(j)];
|
|
|
|
if (ai != ak) {
|
|
ai2 = ai * ai;
|
|
ak2 = ak * ak;
|
|
dk2 = dk * dk;
|
|
dk3 = dk * dk2;
|
|
ti = ak2 / (ak2-ai2);
|
|
ti2 = ti * ti;
|
|
tk = ai2 / (ai2-ak2);
|
|
tk2 = tk * tk;
|
|
damp3 = (numtyp)1.0 - ti2*((numtyp)1.0 + di + (numtyp)0.5*di2) * expi
|
|
- tk2*((numtyp)1.0 + dk + (numtyp)0.5*dk2) * expk
|
|
- (numtyp)2.0*ti2*tk * ((numtyp)1.0 + di)* expi
|
|
- (numtyp)2.0*tk2*ti * ((numtyp)1.0 + dk) *expk;
|
|
damp5 = (numtyp)1.0 - ti2*((numtyp)1.0 + di + (numtyp)0.5*di2 + di3/(numtyp)6.0) * expi
|
|
- tk2*((numtyp)1.0 + dk + (numtyp)0.5*dk2 + dk3/(numtyp)6.0) * expk
|
|
- (numtyp)2.0*ti2*tk*((numtyp)1.0 + di + di2/(numtyp)3.0) * expi
|
|
- (numtyp)2.0*tk2*ti*((numtyp)1.0 + dk + dk2/(numtyp)3.0) * expk;
|
|
ddamp = (numtyp)0.25 * di2 * ti2 * ai * expi * (r*ai+(numtyp)4.0*tk - (numtyp)1.0) +
|
|
(numtyp)0.25 * dk2 * tk2 * ak * expk * (r*ak+(numtyp)4.0*ti-(numtyp)1.0);
|
|
|
|
} else {
|
|
di4 = di2 * di2;
|
|
di5 = di2 * di3;
|
|
damp3 = (numtyp)1.0 - ((numtyp)1.0+di+(numtyp)0.5*di2 + (numtyp)7.0*di3/(numtyp)48.0+di4/(numtyp)48.0)*expi;
|
|
damp5 = (numtyp)1.0 - ((numtyp)1.0+di+(numtyp)0.5*di2 + di3/(numtyp)6.0+di4/(numtyp)24.0+di5/(numtyp)144.0)*expi;
|
|
ddamp = ai * expi * (di5-(numtyp)3.0*di3-(numtyp)3.0*di2) / (numtyp)96.0;
|
|
}
|
|
|
|
numtyp damp = (numtyp)1.5*damp5 - (numtyp)0.5*damp3;
|
|
|
|
// apply damping and scaling factors for this interaction
|
|
|
|
numtyp scale = factor_disp * damp*damp;
|
|
scale = scale - (numtyp)1.0;
|
|
numtyp e = -ci * ck * (expa+scale) / r6;
|
|
numtyp rterm = -ucl_powr(ralpha2,(numtyp)3.0) * expterm / r;
|
|
numtyp de = (numtyp)-6.0*e/r2 - ci*ck*rterm/r7 - (numtyp)2.0*ci*ck*factor_disp*damp*ddamp/r7;
|
|
|
|
energy+= e;
|
|
|
|
// increment the damped dispersion derivative components
|
|
|
|
numtyp dedx = de * xr;
|
|
numtyp dedy = de * yr;
|
|
numtyp dedz = de * zr;
|
|
f.x -= dedx;
|
|
f.y -= dedy;
|
|
f.z -= dedz;
|
|
|
|
// increment the internal virial tensor components
|
|
|
|
numtyp vxx = xr * dedx;
|
|
numtyp vyx = yr * dedx;
|
|
numtyp vzx = zr * dedx;
|
|
numtyp vyy = yr * dedy;
|
|
numtyp vzy = zr * dedy;
|
|
numtyp vzz = zr * dedz;
|
|
|
|
virial[0] -= vxx;
|
|
virial[1] -= vyy;
|
|
virial[2] -= vzz;
|
|
virial[3] -= vyx;
|
|
virial[4] -= vzx;
|
|
virial[5] -= vzy;
|
|
} // nbor
|
|
|
|
} // ii<inum
|
|
|
|
store_answers_acc(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,
|
|
offset,eflag,vflag,ans,engv,NUM_BLOCKS_X);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
multipole_real = real-space portion of multipole
|
|
adapted from Tinker emreal1d() routine
|
|
------------------------------------------------------------------------- */
|
|
|
|
__kernel void k_hippo_multipole(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict extra,
|
|
const __global numtyp4 *restrict coeff_amtype,
|
|
const __global numtyp4 *restrict coeff_amclass,
|
|
const __global numtyp4 *restrict sp_polar,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
const __global int *dev_short_nbor,
|
|
__global acctyp3 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
__global acctyp3 *restrict tep,
|
|
const int eflag, const int vflag, const int inum,
|
|
const int nall, const int nbor_pitch,
|
|
const int t_per_atom, const numtyp aewald,
|
|
const numtyp felec, const numtyp off2,
|
|
const numtyp polar_dscale, const numtyp polar_uscale)
|
|
{
|
|
int tid, ii, offset, i;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
int n_stride;
|
|
local_allocate_store_charge();
|
|
|
|
acctyp3 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp energy, e_coul, virial[6];
|
|
if (EVFLAG) {
|
|
energy=(acctyp)0;
|
|
e_coul=(acctyp)0;
|
|
for (int l=0; l<6; l++) virial[l]=(acctyp)0;
|
|
}
|
|
|
|
acctyp3 tq;
|
|
tq.x=(acctyp)0; tq.y=(acctyp)0; tq.z=(acctyp)0;
|
|
|
|
const __global numtyp4* polar1 = &extra[0];
|
|
const __global numtyp4* polar2 = &extra[nall];
|
|
const __global numtyp4* polar3 = &extra[2*nall];
|
|
const __global numtyp4* polar6 = &extra[5*nall];
|
|
|
|
if (ii<inum) {
|
|
int numj, nbor, nbor_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
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];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor];
|
|
nbor += n_stride;
|
|
nbor_end = nbor+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
const numtyp4 pol1i = polar1[i];
|
|
numtyp dix = pol1i.y; // rpole[i][1];
|
|
numtyp diy = pol1i.z; // rpole[i][2];
|
|
numtyp diz = pol1i.w; // rpole[i][3];
|
|
const numtyp4 pol2i = polar2[i];
|
|
numtyp qixx = pol2i.x; // rpole[i][4];
|
|
numtyp qixy = pol2i.y; // rpole[i][5];
|
|
numtyp qixz = pol2i.z; // rpole[i][6];
|
|
numtyp qiyy = pol2i.w; // rpole[i][8];
|
|
const numtyp4 pol3i = polar3[i];
|
|
numtyp qiyz = pol3i.x; // rpole[i][9];
|
|
numtyp qizz = pol3i.y; // rpole[i][12];
|
|
int itype = pol3i.z; // amtype[i];
|
|
int iclass = coeff_amtype[itype].w; // amtype2class[itype];
|
|
numtyp corei = coeff_amclass[iclass].z; // pcore[iclass];
|
|
numtyp alphai = coeff_amclass[iclass].w; // palpha[iclass];
|
|
numtyp vali = polar6[i].x;
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int jextra=nbor_mem[nbor];
|
|
int j = jextra & NEIGHMASK15;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
|
|
// Compute r12
|
|
numtyp xr = jx.x - ix.x;
|
|
numtyp yr = jx.y - ix.y;
|
|
numtyp zr = jx.z - ix.z;
|
|
numtyp r2 = xr*xr + yr*yr + zr*zr;
|
|
|
|
numtyp r = ucl_sqrt(r2);
|
|
const numtyp4 pol1j = polar1[j];
|
|
numtyp dkx = pol1j.y; // rpole[j][1];
|
|
numtyp dky = pol1j.z; // rpole[j][2];
|
|
numtyp dkz = pol1j.w; // rpole[j][3];
|
|
const numtyp4 pol2j = polar2[j];
|
|
numtyp qkxx = pol2j.x; // rpole[j][4];
|
|
numtyp qkxy = pol2j.y; // rpole[j][5];
|
|
numtyp qkxz = pol2j.z; // rpole[j][6];
|
|
numtyp qkyy = pol2j.w; // rpole[j][8];
|
|
const numtyp4 pol3j = polar3[j];
|
|
numtyp qkyz = pol3j.x; // rpole[j][9];
|
|
numtyp qkzz = pol3j.y; // rpole[j][12];
|
|
int jtype = pol3j.z; // amtype[j];
|
|
int jclass = coeff_amtype[jtype].w; // amtype2class[jtype];
|
|
|
|
const numtyp4 sp_pol = sp_polar[sbmask15(jextra)];
|
|
numtyp factor_mpole = sp_pol.w; // sp_mpole[sbmask15(jextra)];
|
|
|
|
numtyp corek = coeff_amclass[jclass].z; // pcore[jclass];
|
|
numtyp alphak = coeff_amclass[jclass].w; // palpha[jclass];
|
|
numtyp valk = polar6[j].x;
|
|
|
|
// intermediates involving moments and separation distance
|
|
|
|
numtyp dir = dix*xr + diy*yr + diz*zr;
|
|
numtyp qix = qixx*xr + qixy*yr + qixz*zr;
|
|
numtyp qiy = qixy*xr + qiyy*yr + qiyz*zr;
|
|
numtyp qiz = qixz*xr + qiyz*yr + qizz*zr;
|
|
numtyp qir = qix*xr + qiy*yr + qiz*zr;
|
|
numtyp dkr = dkx*xr + dky*yr + dkz*zr;
|
|
numtyp qkx = qkxx*xr + qkxy*yr + qkxz*zr;
|
|
numtyp qky = qkxy*xr + qkyy*yr + qkyz*zr;
|
|
numtyp qkz = qkxz*xr + qkyz*yr + qkzz*zr;
|
|
numtyp qkr = qkx*xr + qky*yr + qkz*zr;
|
|
|
|
numtyp dik = dix*dkx + diy*dky + diz*dkz;
|
|
numtyp qik = qix*qkx + qiy*qky + qiz*qkz;
|
|
numtyp diqk = dix*qkx + diy*qky + diz*qkz;
|
|
numtyp dkqi = dkx*qix + dky*qiy + dkz*qiz;
|
|
numtyp qiqk = (numtyp)2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) +
|
|
qixx*qkxx + qiyy*qkyy + qizz*qkzz;
|
|
|
|
// additional intermediates involving moments and distance
|
|
|
|
numtyp dirx = diy*zr - diz*yr;
|
|
numtyp diry = diz*xr - dix*zr;
|
|
numtyp dirz = dix*yr - diy*xr;
|
|
numtyp dikx = diy*dkz - diz*dky;
|
|
numtyp diky = diz*dkx - dix*dkz;
|
|
numtyp dikz = dix*dky - diy*dkx;
|
|
numtyp qirx = qiz*yr - qiy*zr;
|
|
numtyp qiry = qix*zr - qiz*xr;
|
|
numtyp qirz = qiy*xr - qix*yr;
|
|
numtyp qikx = qky*qiz - qkz*qiy;
|
|
numtyp qiky = qkz*qix - qkx*qiz;
|
|
numtyp qikz = qkx*qiy - qky*qix;
|
|
numtyp qixk = qixx*qkx + qixy*qky + qixz*qkz;
|
|
numtyp qiyk = qixy*qkx + qiyy*qky + qiyz*qkz;
|
|
numtyp qizk = qixz*qkx + qiyz*qky + qizz*qkz;
|
|
numtyp qkxi = qkxx*qix + qkxy*qiy + qkxz*qiz;
|
|
numtyp qkyi = qkxy*qix + qkyy*qiy + qkyz*qiz;
|
|
numtyp qkzi = qkxz*qix + qkyz*qiy + qkzz*qiz;
|
|
numtyp qikrx = qizk*yr - qiyk*zr;
|
|
numtyp qikry = qixk*zr - qizk*xr;
|
|
numtyp qikrz = qiyk*xr - qixk*yr;
|
|
numtyp diqkx = dix*qkxx + diy*qkxy + diz*qkxz;
|
|
numtyp diqky = dix*qkxy + diy*qkyy + diz*qkyz;
|
|
numtyp diqkz = dix*qkxz + diy*qkyz + diz*qkzz;
|
|
numtyp dkqix = dkx*qixx + dky*qixy + dkz*qixz;
|
|
numtyp dkqiy = dkx*qixy + dky*qiyy + dkz*qiyz;
|
|
numtyp dkqiz = dkx*qixz + dky*qiyz + dkz*qizz;
|
|
numtyp dkqirx = dkqiz*yr - dkqiy*zr;
|
|
numtyp dkqiry = dkqix*zr - dkqiz*xr;
|
|
numtyp dkqirz = dkqiy*xr - dkqix*yr;
|
|
numtyp dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy -
|
|
(numtyp)2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz - qixz*qkxy-qiyz*qkyy-qizz*qkyz);
|
|
numtyp dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz -
|
|
(numtyp)2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz - qixx*qkxz-qixy*qkyz-qixz*qkzz);
|
|
numtyp dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix -
|
|
(numtyp)2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz - qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
|
|
|
|
// get reciprocal distance terms for this interaction
|
|
|
|
numtyp rinv = ucl_recip(r);
|
|
numtyp r2inv = rinv*rinv;
|
|
numtyp rr1 = felec * rinv;
|
|
numtyp rr3 = rr1 * r2inv;
|
|
numtyp rr5 = (numtyp)3.0 * rr3 * r2inv;
|
|
numtyp rr7 = (numtyp)5.0 * rr5 * r2inv;
|
|
numtyp rr9 = (numtyp)7.0 * rr7 * r2inv;
|
|
numtyp rr11 = (numtyp)9.0 * rr9 * r2inv;
|
|
|
|
// calculate the real space Ewald error function terms
|
|
|
|
numtyp ralpha = aewald * r;
|
|
numtyp exp2a = ucl_exp(-ralpha*ralpha);
|
|
numtyp bn[6];
|
|
bn[0] = ucl_erfc(ralpha) * rinv;
|
|
|
|
numtyp alsq2 = (numtyp)2.0 * aewald*aewald;
|
|
numtyp alsq2n = (numtyp)0.0;
|
|
if (aewald > (numtyp)0.0) alsq2n = (numtyp)1.0 / (MY_PIS*aewald);
|
|
|
|
int m;
|
|
for (m = 1; m < 6; m++) {
|
|
numtyp bfac = (numtyp) (m+m-1);
|
|
alsq2n = alsq2 * alsq2n;
|
|
bn[m] = (bfac*bn[m-1]+alsq2n*exp2a) * r2inv;
|
|
}
|
|
for (m = 0; m < 6; m++) bn[m] *= felec;
|
|
|
|
numtyp term1,term2,term3;
|
|
numtyp term4,term5,term6;
|
|
|
|
term1 = corei*corek;
|
|
numtyp term1i = corek*vali;
|
|
numtyp term2i = corek*dir;
|
|
numtyp term3i = corek*qir;
|
|
numtyp term1k = corei*valk;
|
|
numtyp term2k = -corei*dkr;
|
|
numtyp term3k = corei*qkr;
|
|
numtyp term1ik = vali*valk;
|
|
numtyp term2ik = valk*dir - vali*dkr + dik;
|
|
numtyp term3ik = vali*qkr + valk*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
|
|
numtyp term4ik = dir*qkr - dkr*qir - 4.0*qik;
|
|
numtyp term5ik = qir*qkr;
|
|
numtyp dmpi[9],dmpj[9];
|
|
numtyp dmpij[11];
|
|
damppole(r,11,alphai,alphak,dmpi,dmpj,dmpij);
|
|
numtyp scalek = factor_mpole;
|
|
numtyp rr1i = bn[0] - ((numtyp)1.0-scalek*dmpi[0])*rr1;
|
|
numtyp rr3i = bn[1] - ((numtyp)1.0-scalek*dmpi[2])*rr3;
|
|
numtyp rr5i = bn[2] - ((numtyp)1.0-scalek*dmpi[4])*rr5;
|
|
numtyp rr7i = bn[3] - ((numtyp)1.0-scalek*dmpi[6])*rr7;
|
|
numtyp rr1k = bn[0] - ((numtyp)1.0-scalek*dmpj[0])*rr1;
|
|
numtyp rr3k = bn[1] - ((numtyp)1.0-scalek*dmpj[2])*rr3;
|
|
numtyp rr5k = bn[2] - ((numtyp)1.0-scalek*dmpj[4])*rr5;
|
|
numtyp rr7k = bn[3] - ((numtyp)1.0-scalek*dmpj[6])*rr7;
|
|
numtyp rr1ik = bn[0] - ((numtyp)1.0-scalek*dmpij[0])*rr1;
|
|
numtyp rr3ik = bn[1] - ((numtyp)1.0-scalek*dmpij[2])*rr3;
|
|
numtyp rr5ik = bn[2] - ((numtyp)1.0-scalek*dmpij[4])*rr5;
|
|
numtyp rr7ik = bn[3] - ((numtyp)1.0-scalek*dmpij[6])*rr7;
|
|
numtyp rr9ik = bn[4] - ((numtyp)1.0-scalek*dmpij[8])*rr9;
|
|
numtyp rr11ik = bn[5] - ((numtyp)1.0-scalek*dmpij[10])*rr11;
|
|
rr1 = bn[0] - ((numtyp)1.0-scalek)*rr1;
|
|
rr3 = bn[1] - ((numtyp)1.0-scalek)*rr3;
|
|
numtyp e = term1*rr1 + term4ik*rr7ik + term5ik*rr9ik +
|
|
term1i*rr1i + term1k*rr1k + term1ik*rr1ik +
|
|
term2i*rr3i + term2k*rr3k + term2ik*rr3ik +
|
|
term3i*rr5i + term3k*rr5k + term3ik*rr5ik;
|
|
|
|
// find damped multipole intermediates for force and torque
|
|
|
|
numtyp de = term1*rr3 + term4ik*rr9ik + term5ik*rr11ik +
|
|
term1i*rr3i + term1k*rr3k + term1ik*rr3ik +
|
|
term2i*rr5i + term2k*rr5k + term2ik*rr5ik +
|
|
term3i*rr7i + term3k*rr7k + term3ik*rr7ik;
|
|
term1 = -corek*rr3i - valk*rr3ik + dkr*rr5ik - qkr*rr7ik;
|
|
term2 = corei*rr3k + vali*rr3ik + dir*rr5ik + qir*rr7ik;
|
|
term3 = (numtyp)2.0 * rr5ik;
|
|
term4 = (numtyp)-2.0 * (corek*rr5i+valk*rr5ik - dkr*rr7ik+qkr*rr9ik);
|
|
term5 = (numtyp)-2.0 * (corei*rr5k+vali*rr5ik + dir*rr7ik+qir*rr9ik);
|
|
term6 = (numtyp)4.0 * rr7ik;
|
|
rr3 = rr3ik;
|
|
|
|
energy += e;
|
|
|
|
// compute the force components for this interaction
|
|
|
|
numtyp frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) +
|
|
term4*qix + term5*qkx + term6*(qixk+qkxi);
|
|
numtyp frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) +
|
|
term4*qiy + term5*qky + term6*(qiyk+qkyi);
|
|
numtyp frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) +
|
|
term4*qiz + term5*qkz + term6*(qizk+qkzi);
|
|
|
|
// compute the torque components for this interaction
|
|
|
|
numtyp ttmix = -rr3*dikx + term1*dirx + term3*(dqikx+dkqirx) -
|
|
term4*qirx - term6*(qikrx+qikx);
|
|
numtyp ttmiy = -rr3*diky + term1*diry + term3*(dqiky+dkqiry) -
|
|
term4*qiry - term6*(qikry+qiky);
|
|
numtyp ttmiz = -rr3*dikz + term1*dirz + term3*(dqikz+dkqirz) -
|
|
term4*qirz - term6*(qikrz+qikz);
|
|
|
|
// increment force-based gradient and torque on first site
|
|
|
|
f.x -= frcx;
|
|
f.y -= frcy;
|
|
f.z -= frcz;
|
|
tq.x += ttmix;
|
|
tq.y += ttmiy;
|
|
tq.z += ttmiz;
|
|
|
|
if (EVFLAG && vflag) {
|
|
numtyp vxx = -xr * frcx;
|
|
numtyp vxy = (numtyp)-0.5 * (yr*frcx+xr*frcy);
|
|
numtyp vxz = (numtyp)-0.5 * (zr*frcx+xr*frcz);
|
|
numtyp vyy = -yr * frcy;
|
|
numtyp vyz = (numtyp)-0.5 * (zr*frcy+yr*frcz);
|
|
numtyp vzz = -zr * frcz;
|
|
|
|
virial[0] -= vxx;
|
|
virial[1] -= vyy;
|
|
virial[2] -= vzz;
|
|
virial[3] -= vxy;
|
|
virial[4] -= vxz;
|
|
virial[5] -= vyz;
|
|
}
|
|
} // nbor
|
|
|
|
} // ii<inum
|
|
|
|
// accumulate tq
|
|
store_answers_hippo_tq(tq,ii,inum,tid,t_per_atom,offset,i,tep);
|
|
|
|
// accumate force, energy and virial
|
|
store_answers_acc(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,
|
|
offset,eflag,vflag,ans,engv,NUM_BLOCKS_X);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
udirect2b = Ewald real direct field via list
|
|
udirect2b computes the real space contribution of the permanent
|
|
atomic multipole moments to the field via a neighbor list
|
|
------------------------------------------------------------------------- */
|
|
|
|
__kernel void k_hippo_udirect2b(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict extra,
|
|
const __global numtyp4 *restrict coeff_amtype,
|
|
const __global numtyp4 *restrict coeff_amclass,
|
|
const __global numtyp4 *restrict sp_polar,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
const __global int *dev_short_nbor,
|
|
__global acctyp3 *restrict fieldp,
|
|
const int inum, const int nall,
|
|
const int nbor_pitch, const int t_per_atom,
|
|
const numtyp aewald, const numtyp off2,
|
|
const numtyp polar_dscale, const numtyp polar_uscale)
|
|
{
|
|
int tid, ii, offset, i;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
int n_stride;
|
|
local_allocate_store_charge();
|
|
|
|
acctyp _fieldp[6];
|
|
for (int l=0; l<6; l++) _fieldp[l]=(acctyp)0;
|
|
|
|
const __global numtyp4* polar1 = &extra[0];
|
|
const __global numtyp4* polar2 = &extra[nall];
|
|
const __global numtyp4* polar3 = &extra[2*nall];
|
|
const __global numtyp4* polar6 = &extra[5*nall];
|
|
|
|
if (ii<inum) {
|
|
int numj, nbor, nbor_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
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];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor];
|
|
nbor += n_stride;
|
|
nbor_end = nbor+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
const numtyp4 pol3i = polar3[i];
|
|
int itype = pol3i.z; // amtype[i];
|
|
int igroup = pol3i.w; // amgroup[i];
|
|
int iclass = coeff_amtype[itype].w; // amtype2class[itype];
|
|
|
|
numtyp alphai = coeff_amclass[iclass].w; // palpha[iclass];
|
|
|
|
numtyp aesq2 = (numtyp)2.0 * aewald*aewald;
|
|
numtyp aesq2n = (numtyp)0.0;
|
|
if (aewald > (numtyp)0.0) aesq2n = (numtyp)1.0 / (MY_PIS*aewald);
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int jextra=nbor_mem[nbor];
|
|
int j = jextra & NEIGHMASK15;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
|
|
// Compute r12
|
|
numtyp xr = jx.x - ix.x;
|
|
numtyp yr = jx.y - ix.y;
|
|
numtyp zr = jx.z - ix.z;
|
|
numtyp r2 = xr*xr + yr*yr + zr*zr;
|
|
|
|
numtyp r = ucl_sqrt(r2);
|
|
numtyp rinv = ucl_recip(r);
|
|
numtyp r2inv = rinv*rinv;
|
|
numtyp rr1 = rinv;
|
|
numtyp rr3 = rr1 * r2inv;
|
|
numtyp rr5 = (numtyp)3.0 * rr3 * r2inv;
|
|
numtyp rr7 = (numtyp)5.0 * rr5 * r2inv;
|
|
|
|
const numtyp4 pol1j = polar1[j];
|
|
numtyp dkx = pol1j.y; // rpole[j][1];
|
|
numtyp dky = pol1j.z; // rpole[j][2];
|
|
numtyp dkz = pol1j.w; // rpole[j][3];
|
|
const numtyp4 pol2j = polar2[j];
|
|
numtyp qkxx = pol2j.x; // rpole[j][4];
|
|
numtyp qkxy = pol2j.y; // rpole[j][5];
|
|
numtyp qkxz = pol2j.z; // rpole[j][6];
|
|
numtyp qkyy = pol2j.w; // rpole[j][8];
|
|
const numtyp4 pol3j = polar3[j];
|
|
numtyp qkyz = pol3j.x; // rpole[j][9];
|
|
numtyp qkzz = pol3j.y; // rpole[j][12];
|
|
int jtype = pol3j.z; // amtype[j];
|
|
int jgroup = pol3j.w; // amgroup[j];
|
|
int jclass = coeff_amtype[jtype].w; // amtype2class[jtype];
|
|
|
|
numtyp corek = coeff_amclass[jclass].z; // pcore[jclass];
|
|
numtyp alphak = coeff_amclass[jclass].w; // palpha[jclass];
|
|
numtyp valk = polar6[j].x;
|
|
|
|
numtyp factor_dscale, factor_pscale;
|
|
const numtyp4 sp_pol = sp_polar[sbmask15(jextra)];
|
|
if (igroup == jgroup) {
|
|
factor_dscale = factor_pscale = sp_pol.y; // special_polar_piscale[sbmask15(jextra)];
|
|
} else {
|
|
factor_dscale = factor_pscale = sp_pol.z; // special_polar_pscale[sbmask15(jextra)];
|
|
}
|
|
|
|
// intermediates involving moments and separation distance
|
|
|
|
numtyp dkr = dkx*xr + dky*yr + dkz*zr;
|
|
numtyp qkx = qkxx*xr + qkxy*yr + qkxz*zr;
|
|
numtyp qky = qkxy*xr + qkyy*yr + qkyz*zr;
|
|
numtyp qkz = qkxz*xr + qkyz*yr + qkzz*zr;
|
|
numtyp qkr = qkx*xr + qky*yr + qkz*zr;
|
|
|
|
// calculate the real space Ewald error function terms
|
|
|
|
numtyp ralpha = aewald * r;
|
|
numtyp exp2a = ucl_exp(-ralpha*ralpha);
|
|
numtyp bn[4];
|
|
bn[0] = ucl_erfc(ralpha) * rinv;
|
|
|
|
numtyp aefac = aesq2n;
|
|
for (int m = 1; m <= 3; m++) {
|
|
numtyp bfac = (numtyp) (m+m-1);
|
|
aefac = aesq2 * aefac;
|
|
bn[m] = (bfac*bn[m-1]+aefac*exp2a) * r2inv;
|
|
}
|
|
|
|
// find the field components for charge penetration damping
|
|
numtyp dmpi[7],dmpk[7];
|
|
dampdir(r,alphai,alphak,dmpi,dmpk);
|
|
|
|
numtyp scalek = factor_dscale;
|
|
numtyp rr3k = bn[1] - ((numtyp)1.0-scalek*dmpk[2])*rr3;
|
|
numtyp rr5k = bn[2] - ((numtyp)1.0-scalek*dmpk[4])*rr5;
|
|
numtyp rr7k = bn[3] - ((numtyp)1.0-scalek*dmpk[6])*rr7;
|
|
rr3 = bn[1] - ((numtyp)1.0-scalek)*rr3;
|
|
numtyp fid[3];
|
|
fid[0] = -xr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
|
|
rr3k*dkx + (numtyp)2.0*rr5k*qkx;
|
|
fid[1] = -yr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
|
|
rr3k*dky + (numtyp)2.0*rr5k*qky;
|
|
fid[2] = -zr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
|
|
rr3k*dkz + (numtyp)2.0*rr5k*qkz;
|
|
|
|
scalek = factor_pscale;
|
|
rr3 = r2inv * rr1;
|
|
rr3k = bn[1] - ((numtyp)1.0-scalek*dmpk[2])*rr3;
|
|
rr5k = bn[2] - ((numtyp)1.0-scalek*dmpk[4])*rr5;
|
|
rr7k = bn[3] - ((numtyp)1.0-scalek*dmpk[6])*rr7;
|
|
rr3 = bn[1] - ((numtyp)1.0-scalek)*rr3;
|
|
numtyp fip[3];
|
|
fip[0] = -xr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
|
|
rr3k*dkx + (numtyp)2.0*rr5k*qkx;
|
|
fip[1] = -yr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
|
|
rr3k*dky + (numtyp)2.0*rr5k*qky;
|
|
fip[2] = -zr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
|
|
rr3k*dkz + (numtyp)2.0*rr5k*qkz;
|
|
|
|
// find terms needed later to compute mutual polarization
|
|
|
|
_fieldp[0] += fid[0];
|
|
_fieldp[1] += fid[1];
|
|
_fieldp[2] += fid[2];
|
|
_fieldp[3] += fip[0];
|
|
_fieldp[4] += fip[1];
|
|
_fieldp[5] += fip[2];
|
|
} // nbor
|
|
|
|
} // ii<inum
|
|
|
|
// accumulate field and fieldp
|
|
|
|
store_answers_fieldp(_fieldp,ii,inum,tid,t_per_atom,offset,i,fieldp);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
umutual2b = Ewald real mutual field via list
|
|
umutual2b computes the real space contribution of the induced
|
|
atomic dipole moments to the field via a neighbor list
|
|
------------------------------------------------------------------------- */
|
|
|
|
__kernel void k_hippo_umutual2b(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict extra,
|
|
const __global numtyp4 *restrict coeff_amtype,
|
|
const __global numtyp4 *restrict coeff_amclass,
|
|
const __global numtyp4 *restrict sp_polar,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
const __global int *dev_short_nbor,
|
|
__global acctyp3 *restrict fieldp,
|
|
const int inum, const int nall,
|
|
const int nbor_pitch, const int t_per_atom,
|
|
const numtyp aewald, const numtyp off2,
|
|
const numtyp polar_dscale, const numtyp polar_uscale)
|
|
{
|
|
int tid, ii, offset, i;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
int n_stride;
|
|
local_allocate_store_charge();
|
|
|
|
acctyp _fieldp[6];
|
|
for (int l=0; l<6; l++) _fieldp[l]=(acctyp)0;
|
|
|
|
const __global numtyp4* polar3 = &extra[2*nall];
|
|
const __global numtyp4* polar4 = &extra[3*nall];
|
|
const __global numtyp4* polar5 = &extra[4*nall];
|
|
|
|
if (ii<inum) {
|
|
int numj, nbor, nbor_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
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];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor];
|
|
nbor += n_stride;
|
|
nbor_end = nbor+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
int itype;
|
|
itype = polar3[i].z; // amtype[i];
|
|
int iclass = coeff_amtype[itype].w; // amtype2class[itype];
|
|
numtyp alphai = coeff_amclass[iclass].w; // palpha[iclass];
|
|
|
|
numtyp aesq2 = (numtyp)2.0 * aewald*aewald;
|
|
numtyp aesq2n = (numtyp)0.0;
|
|
if (aewald > (numtyp)0.0) aesq2n = (numtyp)1.0 / (MY_PIS*aewald);
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int jextra=nbor_mem[nbor];
|
|
int j = jextra & NEIGHMASK15;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
|
|
// Compute r12
|
|
numtyp xr = jx.x - ix.x;
|
|
numtyp yr = jx.y - ix.y;
|
|
numtyp zr = jx.z - ix.z;
|
|
numtyp r2 = xr*xr + yr*yr + zr*zr;
|
|
|
|
numtyp r = ucl_sqrt(r2);
|
|
numtyp rinv = ucl_rsqrt(r2);
|
|
numtyp r2inv = rinv*rinv;
|
|
numtyp rr1 = rinv;
|
|
numtyp rr3 = rr1 * r2inv;
|
|
numtyp rr5 = (numtyp)3.0 * rr3 * r2inv;
|
|
|
|
const numtyp4 pol3j = polar3[j];
|
|
int jtype = pol3j.z; // amtype[j];
|
|
const numtyp4 pol4j = polar4[j];
|
|
numtyp ukx = pol4j.x; // uind[j][0];
|
|
numtyp uky = pol4j.y; // uind[j][1];
|
|
numtyp ukz = pol4j.z; // uind[j][2];
|
|
const numtyp4 pol5j = polar5[j];
|
|
numtyp ukxp = pol5j.x; // uinp[j][0];
|
|
numtyp ukyp = pol5j.y; // uinp[j][1];
|
|
numtyp ukzp = pol5j.z; // uinp[j][2];
|
|
|
|
int jclass = coeff_amtype[jtype].w; // amtype2class[jtype];
|
|
numtyp alphak = coeff_amclass[jclass].w; // palpha[jclass];
|
|
|
|
numtyp factor_wscale;
|
|
const numtyp4 sp_pol = sp_polar[sbmask15(jextra)];
|
|
factor_wscale = sp_pol.x; // special_polar_wscale[sbmask15(jextra)];
|
|
|
|
// calculate the real space Ewald error function terms
|
|
|
|
numtyp ralpha = aewald * r;
|
|
numtyp exp2a = ucl_exp(-ralpha*ralpha);
|
|
numtyp bn[4];
|
|
bn[0] = ucl_erfc(ralpha) * rinv;
|
|
|
|
numtyp aefac = aesq2n;
|
|
for (int m = 1; m <= 3; m++) {
|
|
numtyp bfac = (numtyp) (m+m-1);
|
|
aefac = aesq2 * aefac;
|
|
bn[m] = (bfac*bn[m-1]+aefac*exp2a) * r2inv;
|
|
}
|
|
|
|
// find terms needed later to compute mutual polarization
|
|
// if (poltyp != DIRECT)
|
|
numtyp dmpik[5];
|
|
dampmut(r,alphai,alphak,dmpik);
|
|
numtyp scalek = factor_wscale;
|
|
rr3 = r2inv * rr1;
|
|
numtyp rr3ik = bn[1] - ((numtyp)1.0-scalek*dmpik[2])*rr3;
|
|
numtyp rr5ik = bn[2] - ((numtyp)1.0-scalek*dmpik[4])*rr5;
|
|
|
|
numtyp tdipdip[6];
|
|
tdipdip[0] = -rr3ik + rr5ik*xr*xr;
|
|
tdipdip[1] = rr5ik*xr*yr;
|
|
tdipdip[2] = rr5ik*xr*zr;
|
|
tdipdip[3] = -rr3ik + rr5ik*yr*yr;
|
|
tdipdip[4] = rr5ik*yr*zr;
|
|
tdipdip[5] = -rr3ik + rr5ik*zr*zr;
|
|
|
|
numtyp fid[3];
|
|
fid[0] = tdipdip[0]*ukx + tdipdip[1]*uky + tdipdip[2]*ukz;
|
|
fid[1] = tdipdip[1]*ukx + tdipdip[3]*uky + tdipdip[4]*ukz;
|
|
fid[2] = tdipdip[2]*ukx + tdipdip[4]*uky + tdipdip[5]*ukz;
|
|
|
|
numtyp fip[3];
|
|
fip[0] = tdipdip[0]*ukxp + tdipdip[1]*ukyp + tdipdip[2]*ukzp;
|
|
fip[1] = tdipdip[1]*ukxp + tdipdip[3]*ukyp + tdipdip[4]*ukzp;
|
|
fip[2] = tdipdip[2]*ukxp + tdipdip[4]*ukyp + tdipdip[5]*ukzp;
|
|
|
|
_fieldp[0] += fid[0];
|
|
_fieldp[1] += fid[1];
|
|
_fieldp[2] += fid[2];
|
|
_fieldp[3] += fip[0];
|
|
_fieldp[4] += fip[1];
|
|
_fieldp[5] += fip[2];
|
|
} // nbor
|
|
|
|
} // ii<inum
|
|
|
|
// accumulate field and fieldp
|
|
|
|
store_answers_fieldp(_fieldp,ii,inum,tid,t_per_atom,offset,i,fieldp);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
polar_real = real-space portion of induced dipole polarization
|
|
adapted from Tinker epreal1d() routine
|
|
------------------------------------------------------------------------- */
|
|
|
|
__kernel void k_hippo_polar(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict extra,
|
|
const __global numtyp4 *restrict coeff_amtype,
|
|
const __global numtyp4 *restrict coeff_amclass,
|
|
const __global numtyp4 *restrict sp_polar,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
const __global int *dev_short_nbor,
|
|
__global acctyp3 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
__global acctyp3 *restrict tep,
|
|
const int eflag, const int vflag, const int inum,
|
|
const int nall, const int nbor_pitch, const int t_per_atom,
|
|
const numtyp aewald, const numtyp felec,
|
|
const numtyp off2, const numtyp polar_dscale,
|
|
const numtyp polar_uscale)
|
|
{
|
|
int tid, ii, offset, i;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
int n_stride;
|
|
local_allocate_store_charge();
|
|
|
|
acctyp3 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp energy, e_coul, virial[6];
|
|
if (EVFLAG) {
|
|
energy=(acctyp)0;
|
|
e_coul=(acctyp)0;
|
|
for (int l=0; l<6; l++) virial[l]=(acctyp)0;
|
|
}
|
|
|
|
acctyp ufld[3];
|
|
ufld[0] = (acctyp)0; ufld[1]=(acctyp)0; ufld[2]=(acctyp)0;
|
|
acctyp dufld[6];
|
|
for (int l=0; l<6; l++) dufld[l]=(acctyp)0;
|
|
|
|
numtyp dix,diy,diz,qixx,qixy,qixz,qiyy,qiyz,qizz;
|
|
|
|
const __global numtyp4* polar1 = &extra[0];
|
|
const __global numtyp4* polar2 = &extra[nall];
|
|
const __global numtyp4* polar3 = &extra[2*nall];
|
|
const __global numtyp4* polar4 = &extra[3*nall];
|
|
const __global numtyp4* polar5 = &extra[4*nall];
|
|
const __global numtyp4* polar6 = &extra[5*nall];
|
|
|
|
if (ii<inum) {
|
|
int itype,igroup;
|
|
numtyp uix,uiy,uiz,uixp,uiyp,uizp;
|
|
|
|
int numj, nbor, nbor_end;
|
|
const __global int* nbor_mem=dev_packed;
|
|
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];
|
|
|
|
// recalculate numj and nbor_end for use of the short nbor list
|
|
if (dev_packed==dev_nbor) {
|
|
numj = dev_short_nbor[nbor];
|
|
nbor += n_stride;
|
|
nbor_end = nbor+fast_mul(numj,n_stride);
|
|
nbor_mem = dev_short_nbor;
|
|
}
|
|
|
|
const numtyp4 pol1i = polar1[i];
|
|
dix = pol1i.y; // rpole[i][1];
|
|
diy = pol1i.z; // rpole[i][2];
|
|
diz = pol1i.w; // rpole[i][3];
|
|
const numtyp4 pol2i = polar2[i];
|
|
qixx = pol2i.x; // rpole[i][4];
|
|
qixy = pol2i.y; // rpole[i][5];
|
|
qixz = pol2i.z; // rpole[i][6];
|
|
qiyy = pol2i.w; // rpole[i][8];
|
|
const numtyp4 pol3i = polar3[i];
|
|
qiyz = pol3i.x; // rpole[i][9];
|
|
qizz = pol3i.y; // rpole[i][12];
|
|
itype = pol3i.z; // amtype[i];
|
|
igroup = pol3i.w; // amgroup[i];
|
|
const numtyp4 pol4i = polar4[i];
|
|
uix = pol4i.x; // uind[i][0];
|
|
uiy = pol4i.y; // uind[i][1];
|
|
uiz = pol4i.z; // uind[i][2];
|
|
const numtyp4 pol5i = polar5[i];
|
|
uixp = pol5i.x; // uinp[i][0];
|
|
uiyp = pol5i.y; // uinp[i][1];
|
|
uizp = pol5i.z; // uinp[i][2];
|
|
|
|
numtyp corei = coeff_amclass[itype].z; // pcore[iclass];
|
|
numtyp alphai = coeff_amclass[itype].w; // palpha[iclass];
|
|
numtyp vali = polar6[i].x;
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
|
|
int jextra=nbor_mem[nbor];
|
|
int j = jextra & NEIGHMASK15;
|
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
|
|
|
// Compute r12
|
|
numtyp xr = jx.x - ix.x;
|
|
numtyp yr = jx.y - ix.y;
|
|
numtyp zr = jx.z - ix.z;
|
|
numtyp r2 = xr*xr + yr*yr + zr*zr;
|
|
numtyp r = ucl_sqrt(r2);
|
|
|
|
const numtyp4 pol1j = polar1[j];
|
|
numtyp dkx = pol1j.y; // rpole[j][1];
|
|
numtyp dky = pol1j.z; // rpole[j][2];
|
|
numtyp dkz = pol1j.w; // rpole[j][3];
|
|
const numtyp4 pol2j = polar2[j];
|
|
numtyp qkxx = pol2j.x; // rpole[j][4];
|
|
numtyp qkxy = pol2j.y; // rpole[j][5];
|
|
numtyp qkxz = pol2j.z; // rpole[j][6];
|
|
numtyp qkyy = pol2j.w; // rpole[j][8];
|
|
const numtyp4 pol3j = polar3[j];
|
|
numtyp qkyz = pol3j.x; // rpole[j][9];
|
|
numtyp qkzz = pol3j.y; // rpole[j][12];
|
|
int jtype = pol3j.z; // amtype[j];
|
|
int jgroup = pol3j.w; // amgroup[j];
|
|
const numtyp4 pol4j = polar4[j];
|
|
numtyp ukx = pol4j.x; // uind[j][0];
|
|
numtyp uky = pol4j.y; // uind[j][1];
|
|
numtyp ukz = pol4j.z; // uind[j][2];
|
|
const numtyp4 pol5j = polar5[j];
|
|
numtyp ukxp = pol5j.x; // uinp[j][0];
|
|
numtyp ukyp = pol5j.y; // uinp[j][1];
|
|
numtyp ukzp = pol5j.z; // uinp[j][2];
|
|
|
|
numtyp factor_wscale, factor_dscale;
|
|
const numtyp4 sp_pol = sp_polar[sbmask15(jextra)];
|
|
factor_wscale = sp_pol.x; // special_polar_wscale[sbmask15(jextra)];
|
|
if (igroup == jgroup) {
|
|
factor_dscale = sp_pol.y; // special_polar_piscale[sbmask15(jextra)];
|
|
} else {
|
|
factor_dscale = sp_pol.z; // special_polar_pscale[sbmask15(jextra)];
|
|
}
|
|
|
|
// intermediates involving moments and separation distance
|
|
|
|
numtyp dir = dix*xr + diy*yr + diz*zr;
|
|
numtyp qix = qixx*xr + qixy*yr + qixz*zr;
|
|
numtyp qiy = qixy*xr + qiyy*yr + qiyz*zr;
|
|
numtyp qiz = qixz*xr + qiyz*yr + qizz*zr;
|
|
numtyp qir = qix*xr + qiy*yr + qiz*zr;
|
|
numtyp dkr = dkx*xr + dky*yr + dkz*zr;
|
|
numtyp qkx = qkxx*xr + qkxy*yr + qkxz*zr;
|
|
numtyp qky = qkxy*xr + qkyy*yr + qkyz*zr;
|
|
numtyp qkz = qkxz*xr + qkyz*yr + qkzz*zr;
|
|
numtyp qkr = qkx*xr + qky*yr + qkz*zr;
|
|
numtyp uir = uix*xr + uiy*yr + uiz*zr;
|
|
numtyp ukr = ukx*xr + uky*yr + ukz*zr;
|
|
|
|
// get reciprocal distance terms for this interaction
|
|
|
|
numtyp rinv = ucl_recip(r);
|
|
numtyp r2inv = rinv*rinv;
|
|
numtyp rr1 = felec * rinv;
|
|
numtyp rr3 = rr1 * r2inv;
|
|
numtyp rr5 = (numtyp)3.0 * rr3 * r2inv;
|
|
numtyp rr7 = (numtyp)5.0 * rr5 * r2inv;
|
|
numtyp rr9 = (numtyp)7.0 * rr7 * r2inv;
|
|
|
|
// calculate the real space Ewald error function terms
|
|
|
|
int m;
|
|
numtyp ralpha = aewald * r;
|
|
numtyp exp2a = ucl_exp(-ralpha*ralpha);
|
|
numtyp bn[5];
|
|
bn[0] = ucl_erfc(ralpha) * rinv;
|
|
|
|
numtyp alsq2 = (numtyp)2.0 * aewald*aewald;
|
|
numtyp alsq2n = (numtyp)0.0;
|
|
if (aewald > (numtyp)0.0) alsq2n = (numtyp)1.0 / (MY_PIS*aewald);
|
|
|
|
for (m = 1; m <= 4; m++) {
|
|
numtyp bfac = (numtyp) (m+m-1);
|
|
alsq2n = alsq2 * alsq2n;
|
|
bn[m] = (bfac*bn[m-1]+alsq2n*exp2a) * r2inv;
|
|
}
|
|
for (m = 0; m < 5; m++) bn[m] *= felec;
|
|
|
|
// apply charge penetration damping to scale factors
|
|
|
|
numtyp corek = coeff_amclass[jtype].z; // pcore[jclass];
|
|
numtyp alphak = coeff_amclass[jtype].w; // palpha[jclass];
|
|
numtyp valk = polar6[j].x;
|
|
numtyp dmpi[9],dmpk[9];
|
|
numtyp dmpik[9];
|
|
damppole(r,9,alphai,alphak,dmpi,dmpk,dmpik);
|
|
numtyp rr3core = bn[1] - ((numtyp)1.0-factor_dscale)*rr3;
|
|
numtyp rr5core = bn[2] - ((numtyp)1.0-factor_dscale)*rr5;
|
|
|
|
numtyp rr3i = bn[1] - ((numtyp)1.0-factor_dscale*dmpi[2])*rr3;
|
|
numtyp rr5i = bn[2] - ((numtyp)1.0-factor_dscale*dmpi[4])*rr5;
|
|
numtyp rr7i = bn[3] - ((numtyp)1.0-factor_dscale*dmpi[6])*rr7;
|
|
numtyp rr9i = bn[4] - ((numtyp)1.0-factor_dscale*dmpi[8])*rr9;
|
|
numtyp rr3k = bn[1] - ((numtyp)1.0-factor_dscale*dmpk[2])*rr3;
|
|
numtyp rr5k = bn[2] - ((numtyp)1.0-factor_dscale*dmpk[4])*rr5;
|
|
numtyp rr7k = bn[3] - ((numtyp)1.0-factor_dscale*dmpk[6])*rr7;
|
|
numtyp rr9k = bn[4] - ((numtyp)1.0-factor_dscale*dmpk[8])*rr9;
|
|
numtyp rr5ik = bn[2] - ((numtyp)1.0-factor_wscale*dmpik[4])*rr5;
|
|
numtyp rr7ik = bn[3] - ((numtyp)1.0-factor_wscale*dmpik[6])*rr7;
|
|
|
|
// get the induced dipole field used for dipole torques
|
|
|
|
numtyp tix3 = (numtyp)2.0*rr3i*ukx;
|
|
numtyp tiy3 = (numtyp)2.0*rr3i*uky;
|
|
numtyp tiz3 = (numtyp)2.0*rr3i*ukz;
|
|
numtyp tuir = (numtyp)-2.0*rr5i*ukr;
|
|
|
|
ufld[0] += tix3 + xr*tuir;
|
|
ufld[1] += tiy3 + yr*tuir;
|
|
ufld[2] += tiz3 + zr*tuir;
|
|
|
|
// get induced dipole field gradient used for quadrupole torques
|
|
|
|
numtyp tix5 = (numtyp)4.0 * (rr5i*ukx);
|
|
numtyp tiy5 = (numtyp)4.0 * (rr5i*uky);
|
|
numtyp tiz5 = (numtyp)4.0 * (rr5i*ukz);
|
|
tuir = (numtyp)-2.0*rr7i*ukr;
|
|
|
|
dufld[0] += xr*tix5 + xr*xr*tuir;
|
|
dufld[1] += xr*tiy5 + yr*tix5 + (numtyp)2.0*xr*yr*tuir;
|
|
dufld[2] += yr*tiy5 + yr*yr*tuir;
|
|
dufld[3] += xr*tiz5 + zr*tix5 + (numtyp)2.0*xr*zr*tuir;
|
|
dufld[4] += yr*tiz5 + zr*tiy5 + (numtyp)2.0*yr*zr*tuir;
|
|
dufld[5] += zr*tiz5 + zr*zr*tuir;
|
|
|
|
// get the field gradient for direct polarization force
|
|
|
|
numtyp term1i,term2i,term3i,term4i,term5i,term6i,term7i,term8i;
|
|
numtyp term1k,term2k,term3k,term4k,term5k,term6k,term7k,term8k;
|
|
numtyp term1core;
|
|
numtyp tixx,tiyy,tizz,tixy,tixz,tiyz;
|
|
numtyp tkxx,tkyy,tkzz,tkxy,tkxz,tkyz;
|
|
|
|
term1i = rr3i - rr5i*xr*xr;
|
|
term1core = rr3core - rr5core*xr*xr;
|
|
term2i = (numtyp)2.0*rr5i*xr ;
|
|
term3i = rr7i*xr*xr - rr5i;
|
|
term4i = (numtyp)2.0*rr5i;
|
|
term5i = (numtyp)5.0*rr7i*xr;
|
|
term6i = rr9i*xr*xr;
|
|
term1k = rr3k - rr5k*xr*xr;
|
|
term2k = (numtyp)2.0*rr5k*xr;
|
|
term3k = rr7k*xr*xr - rr5k;
|
|
term4k = (numtyp)2.0*rr5k;
|
|
term5k = (numtyp)5.0*rr7k*xr;
|
|
term6k = rr9k*xr*xr;
|
|
tixx = vali*term1i + corei*term1core + dix*term2i - dir*term3i -
|
|
qixx*term4i + qix*term5i - qir*term6i + (qiy*yr+qiz*zr)*rr7i;
|
|
tkxx = valk*term1k + corek*term1core - dkx*term2k + dkr*term3k -
|
|
qkxx*term4k + qkx*term5k - qkr*term6k + (qky*yr+qkz*zr)*rr7k;
|
|
|
|
term1i = rr3i - rr5i*yr*yr;
|
|
term1core = rr3core - rr5core*yr*yr;
|
|
term2i = (numtyp)2.0*rr5i*yr;
|
|
term3i = rr7i*yr*yr - rr5i;
|
|
term4i = (numtyp)2.0*rr5i;
|
|
term5i = (numtyp)5.0*rr7i*yr;
|
|
term6i = rr9i*yr*yr;
|
|
term1k = rr3k - rr5k*yr*yr;
|
|
term2k = (numtyp)2.0*rr5k*yr;
|
|
term3k = rr7k*yr*yr - rr5k;
|
|
term4k = (numtyp)2.0*rr5k;
|
|
term5k = (numtyp)5.0*rr7k*yr;
|
|
term6k = rr9k*yr*yr;
|
|
tiyy = vali*term1i + corei*term1core + diy*term2i - dir*term3i -
|
|
qiyy*term4i + qiy*term5i - qir*term6i + (qix*xr+qiz*zr)*rr7i;
|
|
tkyy = valk*term1k + corek*term1core - dky*term2k + dkr*term3k -
|
|
qkyy*term4k + qky*term5k - qkr*term6k + (qkx*xr+qkz*zr)*rr7k;
|
|
|
|
term1i = rr3i - rr5i*zr*zr;
|
|
term1core = rr3core - rr5core*zr*zr;
|
|
term2i = (numtyp)2.0*rr5i*zr;
|
|
term3i = rr7i*zr*zr - rr5i;
|
|
term4i = (numtyp)2.0*rr5i;
|
|
term5i = (numtyp)5.0*rr7i*zr;
|
|
term6i = rr9i*zr*zr;
|
|
term1k = rr3k - rr5k*zr*zr;
|
|
term2k = (numtyp)2.0*rr5k*zr;
|
|
term3k = rr7k*zr*zr - rr5k;
|
|
term4k = (numtyp)2.0*rr5k;
|
|
term5k = (numtyp)5.0*rr7k*zr;
|
|
term6k = rr9k*zr*zr;
|
|
tizz = vali*term1i + corei*term1core + diz*term2i - dir*term3i -
|
|
qizz*term4i + qiz*term5i - qir*term6i + (qix*xr+qiy*yr)*rr7i;
|
|
tkzz = valk*term1k + corek*term1core - dkz*term2k + dkr*term3k -
|
|
qkzz*term4k + qkz*term5k - qkr*term6k + (qkx*xr+qky*yr)*rr7k;
|
|
|
|
term2i = rr5i*xr ;
|
|
term1i = yr * term2i;
|
|
term1core = rr5core*xr*yr;
|
|
term3i = rr5i*yr;
|
|
term4i = yr * (rr7i*xr);
|
|
term5i = (numtyp)2.0*rr5i;
|
|
term6i = (numtyp)2.0*rr7i*xr;
|
|
term7i = (numtyp)2.0*rr7i*yr;
|
|
term8i = yr*rr9i*xr;
|
|
term2k = rr5k*xr;
|
|
term1k = yr * term2k;
|
|
term3k = rr5k*yr;
|
|
term4k = yr * (rr7k*xr);
|
|
term5k = (numtyp)2.0*rr5k;
|
|
term6k = (numtyp)2.0*rr7k*xr;
|
|
term7k = (numtyp)2.0*rr7k*yr;
|
|
term8k = yr*rr9k*xr;
|
|
tixy = -vali*term1i - corei*term1core + diy*term2i + dix*term3i -
|
|
dir*term4i - qixy*term5i + qiy*term6i + qix*term7i - qir*term8i;
|
|
tkxy = -valk*term1k - corek*term1core - dky*term2k - dkx*term3k +
|
|
dkr*term4k - qkxy*term5k + qky*term6k + qkx*term7k - qkr*term8k;
|
|
|
|
term2i = rr5i*xr;
|
|
term1i = zr * term2i;
|
|
term1core = rr5core*xr*zr;
|
|
term3i = rr5i*zr;
|
|
term4i = zr * (rr7i*xr);
|
|
term5i = (numtyp)2.0*rr5i;
|
|
term6i = (numtyp)2.0*rr7i*xr;
|
|
term7i = (numtyp)2.0*rr7i*zr;
|
|
term8i = zr*rr9i*xr;
|
|
term2k = rr5k*xr;
|
|
term1k = zr * term2k;
|
|
term3k = rr5k*zr;
|
|
term4k = zr * (rr7k*xr);
|
|
term5k = (numtyp)2.0*rr5k;
|
|
term6k = (numtyp)2.0*rr7k*xr;
|
|
term7k = (numtyp)2.0*rr7k*zr;
|
|
term8k = zr*rr9k*xr;
|
|
tixz = -vali*term1i - corei*term1core + diz*term2i + dix*term3i -
|
|
dir*term4i - qixz*term5i + qiz*term6i + qix*term7i - qir*term8i;
|
|
tkxz = -valk*term1k - corek*term1core - dkz*term2k - dkx*term3k +
|
|
dkr*term4k - qkxz*term5k + qkz*term6k + qkx*term7k - qkr*term8k;
|
|
|
|
term2i = rr5i*yr;
|
|
term1i = zr * term2i;
|
|
term1core = rr5core*yr*zr;
|
|
term3i = rr5i*zr;
|
|
term4i = zr * (rr7i*yr);
|
|
term5i = (numtyp)2.0*rr5i;
|
|
term6i = (numtyp)2.0*rr7i*yr;
|
|
term7i = (numtyp)2.0*rr7i*zr;
|
|
term8i = zr*rr9i*yr;
|
|
term2k = rr5k*yr;
|
|
term1k = zr * term2k;
|
|
term3k = rr5k*zr;
|
|
term4k = zr * (rr7k*yr);
|
|
term5k = (numtyp)2.0*rr5k;
|
|
term6k = (numtyp)2.0*rr7k*yr;
|
|
term7k = (numtyp)2.0*rr7k*zr;
|
|
term8k = zr*rr9k*yr;
|
|
tiyz = -vali*term1i - corei*term1core + diz*term2i + diy*term3i -
|
|
dir*term4i - qiyz*term5i + qiz*term6i + qiy*term7i - qir*term8i;
|
|
tkyz = -valk*term1k - corek*term1core - dkz*term2k - dky*term3k +
|
|
dkr*term4k - qkyz*term5k + qkz*term6k + qky*term7k - qkr*term8k;
|
|
|
|
numtyp depx = tixx*ukx + tixy*uky + tixz*ukz - tkxx*uix - tkxy*uiy - tkxz*uiz;
|
|
numtyp depy = tixy*ukx + tiyy*uky + tiyz*ukz - tkxy*uix - tkyy*uiy - tkyz*uiz;
|
|
numtyp depz = tixz*ukx + tiyz*uky + tizz*ukz - tkxz*uix - tkyz*uiy - tkzz*uiz;
|
|
|
|
numtyp frcx = (numtyp)-2.0 * depx;
|
|
numtyp frcy = (numtyp)-2.0 * depy;
|
|
numtyp frcz = (numtyp)-2.0 * depz;
|
|
|
|
numtyp term1,term2,term3;
|
|
|
|
// get the dEp/dR terms used for direct polarization force
|
|
// poltyp == MUTUAL && hippo
|
|
// tixx and tkxx
|
|
term1 = (numtyp)2.0 * rr5ik;
|
|
term2 = term1*xr;
|
|
term3 = rr5ik - rr7ik*xr*xr;
|
|
tixx = uix*term2 + uir*term3;
|
|
tkxx = ukx*term2 + ukr*term3;
|
|
|
|
// tiyy and tkyy
|
|
term2 = term1*yr;
|
|
term3 = rr5ik - rr7ik*yr*yr;
|
|
tiyy = uiy*term2 + uir*term3;
|
|
tkyy = uky*term2 + ukr*term3;
|
|
|
|
// tiz and tkzz
|
|
term2 = term1*zr;
|
|
term3 = rr5ik - rr7ik*zr*zr;
|
|
tizz = uiz*term2 + uir*term3;
|
|
tkzz = ukz*term2 + ukr*term3;
|
|
|
|
// tixy and tkxy
|
|
term1 = rr5ik*yr;
|
|
term2 = rr5ik*xr;
|
|
term3 = yr * (rr7ik*xr);
|
|
tixy = uix*term1 + uiy*term2 - uir*term3;
|
|
tkxy = ukx*term1 + uky*term2 - ukr*term3;
|
|
|
|
// tixx and tkxx
|
|
term1 = rr5ik * zr;
|
|
term3 = zr * (rr7ik*xr);
|
|
tixz = uix*term1 + uiz*term2 - uir*term3;
|
|
tkxz = ukx*term1 + ukz*term2 - ukr*term3;
|
|
|
|
// tiyz and tkyz
|
|
term2 = rr5ik*yr;
|
|
term3 = zr * (rr7ik*yr);
|
|
tiyz = uiy*term1 + uiz*term2 - uir*term3;
|
|
tkyz = uky*term1 + ukz*term2 - ukr*term3;
|
|
|
|
depx = tixx*ukxp + tixy*ukyp + tixz*ukzp + tkxx*uixp + tkxy*uiyp + tkxz*uizp;
|
|
depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp + tkxy*uixp + tkyy*uiyp + tkyz*uizp;
|
|
depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp + tkxz*uixp + tkyz*uiyp + tkzz*uizp;
|
|
|
|
frcx = frcx - depx;
|
|
frcy = frcy - depy;
|
|
frcz = frcz - depz;
|
|
|
|
f.x += frcx;
|
|
f.y += frcy;
|
|
f.z += frcz;
|
|
|
|
if (EVFLAG && vflag) {
|
|
numtyp vxx = xr * frcx;
|
|
numtyp vxy = (numtyp)0.5 * (yr*frcx+xr*frcy);
|
|
numtyp vxz = (numtyp)0.5 * (zr*frcx+xr*frcz);
|
|
numtyp vyy = yr * frcy;
|
|
numtyp vyz = (numtyp)0.5 * (zr*frcy+yr*frcz);
|
|
numtyp vzz = zr * frcz;
|
|
|
|
virial[0] -= vxx;
|
|
virial[1] -= vyy;
|
|
virial[2] -= vzz;
|
|
virial[3] -= vxy;
|
|
virial[4] -= vxz;
|
|
virial[5] -= vyz;
|
|
}
|
|
} // nbor
|
|
|
|
} // ii<inum
|
|
|
|
// accumulate ufld and dufld to compute tep
|
|
store_answers_tep(ufld,dufld,ii,inum,tid,t_per_atom,offset,i,tep);
|
|
|
|
// accumate force, energy and virial
|
|
store_answers_acc(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,
|
|
offset,eflag,vflag,ans,engv,NUM_BLOCKS_X);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
fphi_uind = induced potential from grid
|
|
fphi_uind extracts the induced dipole potential from the particle mesh Ewald grid
|
|
------------------------------------------------------------------------- */
|
|
|
|
__kernel void k_hippo_fphi_uind(const __global numtyp4 *restrict thetai1,
|
|
const __global numtyp4 *restrict thetai2,
|
|
const __global numtyp4 *restrict thetai3,
|
|
const __global int *restrict igrid,
|
|
const __global numtyp2 *restrict grid,
|
|
__global acctyp *restrict fdip_phi1,
|
|
__global acctyp *restrict fdip_phi2,
|
|
__global acctyp *restrict fdip_sum_phi,
|
|
const int bsorder, const int inum,
|
|
const int nzlo_out, const int nylo_out,
|
|
const int nxlo_out, const int ngridxy,
|
|
const int ngridx)
|
|
{
|
|
int tid=THREAD_ID_X;
|
|
int ii=tid+BLOCK_ID_X*BLOCK_SIZE_X;
|
|
|
|
if (ii<inum) {
|
|
|
|
const int nlpts = (bsorder-1) / 2;
|
|
|
|
int istart = fast_mul(ii,4);
|
|
const int igridx = igrid[istart];
|
|
const int igridy = igrid[istart+1];
|
|
const int igridz = igrid[istart+2];
|
|
|
|
// now istart is used to index thetai1, thetai2 and thetai3
|
|
istart = fast_mul(ii,bsorder);
|
|
|
|
// extract the permanent multipole field at each site
|
|
|
|
numtyp tuv100_1 = (numtyp)0.0;
|
|
numtyp tuv010_1 = (numtyp)0.0;
|
|
numtyp tuv001_1 = (numtyp)0.0;
|
|
numtyp tuv200_1 = (numtyp)0.0;
|
|
numtyp tuv020_1 = (numtyp)0.0;
|
|
numtyp tuv002_1 = (numtyp)0.0;
|
|
numtyp tuv110_1 = (numtyp)0.0;
|
|
numtyp tuv101_1 = (numtyp)0.0;
|
|
numtyp tuv011_1 = (numtyp)0.0;
|
|
numtyp tuv100_2 = (numtyp)0.0;
|
|
numtyp tuv010_2 = (numtyp)0.0;
|
|
numtyp tuv001_2 = (numtyp)0.0;
|
|
numtyp tuv200_2 = (numtyp)0.0;
|
|
numtyp tuv020_2 = (numtyp)0.0;
|
|
numtyp tuv002_2 = (numtyp)0.0;
|
|
numtyp tuv110_2 = (numtyp)0.0;
|
|
numtyp tuv101_2 = (numtyp)0.0;
|
|
numtyp tuv011_2 = (numtyp)0.0;
|
|
numtyp tuv000 = (numtyp)0.0;
|
|
numtyp tuv001 = (numtyp)0.0;
|
|
numtyp tuv010 = (numtyp)0.0;
|
|
numtyp tuv100 = (numtyp)0.0;
|
|
numtyp tuv200 = (numtyp)0.0;
|
|
numtyp tuv020 = (numtyp)0.0;
|
|
numtyp tuv002 = (numtyp)0.0;
|
|
numtyp tuv110 = (numtyp)0.0;
|
|
numtyp tuv101 = (numtyp)0.0;
|
|
numtyp tuv011 = (numtyp)0.0;
|
|
numtyp tuv300 = (numtyp)0.0;
|
|
numtyp tuv030 = (numtyp)0.0;
|
|
numtyp tuv003 = (numtyp)0.0;
|
|
numtyp tuv210 = (numtyp)0.0;
|
|
numtyp tuv201 = (numtyp)0.0;
|
|
numtyp tuv120 = (numtyp)0.0;
|
|
numtyp tuv021 = (numtyp)0.0;
|
|
numtyp tuv102 = (numtyp)0.0;
|
|
numtyp tuv012 = (numtyp)0.0;
|
|
numtyp tuv111 = (numtyp)0.0;
|
|
|
|
int k = (igridz - nzlo_out) - nlpts;
|
|
for (int kb = 0; kb < bsorder; kb++) {
|
|
const int mz = fast_mul(k, ngridxy);
|
|
const int i3 = istart + kb;
|
|
const numtyp4 tha3 = thetai3[i3];
|
|
const numtyp v0 = tha3.x; // thetai3[m][kb][0];
|
|
const numtyp v1 = tha3.y; // thetai3[m][kb][1];
|
|
const numtyp v2 = tha3.z; // thetai3[m][kb][2];
|
|
const numtyp v3 = tha3.w; // thetai3[m][kb][3];
|
|
numtyp tu00_1 = (numtyp)0.0;
|
|
numtyp tu01_1 = (numtyp)0.0;
|
|
numtyp tu10_1 = (numtyp)0.0;
|
|
numtyp tu20_1 = (numtyp)0.0;
|
|
numtyp tu11_1 = (numtyp)0.0;
|
|
numtyp tu02_1 = (numtyp)0.0;
|
|
numtyp tu00_2 = (numtyp)0.0;
|
|
numtyp tu01_2 = (numtyp)0.0;
|
|
numtyp tu10_2 = (numtyp)0.0;
|
|
numtyp tu20_2 = (numtyp)0.0;
|
|
numtyp tu11_2 = (numtyp)0.0;
|
|
numtyp tu02_2 = (numtyp)0.0;
|
|
numtyp tu00 = (numtyp)0.0;
|
|
numtyp tu10 = (numtyp)0.0;
|
|
numtyp tu01 = (numtyp)0.0;
|
|
numtyp tu20 = (numtyp)0.0;
|
|
numtyp tu11 = (numtyp)0.0;
|
|
numtyp tu02 = (numtyp)0.0;
|
|
numtyp tu30 = (numtyp)0.0;
|
|
numtyp tu21 = (numtyp)0.0;
|
|
numtyp tu12 = (numtyp)0.0;
|
|
numtyp tu03 = (numtyp)0.0;
|
|
|
|
int j = (igridy - nylo_out) - nlpts;
|
|
for (int jb = 0; jb < bsorder; jb++) {
|
|
const int my = mz + fast_mul(j, ngridx);
|
|
const int i2 = istart + jb;
|
|
const numtyp4 tha2 = thetai2[i2];
|
|
const numtyp u0 = tha2.x; // thetai2[m][jb][0];
|
|
const numtyp u1 = tha2.y; // thetai2[m][jb][1];
|
|
const numtyp u2 = tha2.z; // thetai2[m][jb][2];
|
|
const numtyp u3 = tha2.w; // thetai2[m][jb][3];
|
|
numtyp t0_1 = (numtyp)0.0;
|
|
numtyp t1_1 = (numtyp)0.0;
|
|
numtyp t2_1 = (numtyp)0.0;
|
|
numtyp t0_2 = (numtyp)0.0;
|
|
numtyp t1_2 = (numtyp)0.0;
|
|
numtyp t2_2 = (numtyp)0.0;
|
|
numtyp t3 = (numtyp)0.0;
|
|
|
|
int i = (igridx - nxlo_out) - nlpts;
|
|
for (int ib = 0; ib < bsorder; ib++) {
|
|
const int i1 = istart + ib;
|
|
const numtyp4 tha1 = thetai1[i1];
|
|
const int gidx = my + i; // k*ngridxy + j*ngridx + i;
|
|
const numtyp2 tq = grid[gidx];
|
|
const numtyp tq_1 = tq.x; //grid[gidx];
|
|
const numtyp tq_2 = tq.y; //grid[gidx+1];
|
|
t0_1 += tq_1*tha1.x;
|
|
t1_1 += tq_1*tha1.y;
|
|
t2_1 += tq_1*tha1.z;
|
|
t0_2 += tq_2*tha1.x;
|
|
t1_2 += tq_2*tha1.y;
|
|
t2_2 += tq_2*tha1.z;
|
|
t3 += (tq_1+tq_2)*tha1.w;
|
|
i++;
|
|
}
|
|
|
|
tu00_1 += t0_1*u0;
|
|
tu10_1 += t1_1*u0;
|
|
tu01_1 += t0_1*u1;
|
|
tu20_1 += t2_1*u0;
|
|
tu11_1 += t1_1*u1;
|
|
tu02_1 += t0_1*u2;
|
|
tu00_2 += t0_2*u0;
|
|
tu10_2 += t1_2*u0;
|
|
tu01_2 += t0_2*u1;
|
|
tu20_2 += t2_2*u0;
|
|
tu11_2 += t1_2*u1;
|
|
tu02_2 += t0_2*u2;
|
|
numtyp t0 = t0_1 + t0_2;
|
|
numtyp t1 = t1_1 + t1_2;
|
|
numtyp t2 = t2_1 + t2_2;
|
|
tu00 += t0*u0;
|
|
tu10 += t1*u0;
|
|
tu01 += t0*u1;
|
|
tu20 += t2*u0;
|
|
tu11 += t1*u1;
|
|
tu02 += t0*u2;
|
|
tu30 += t3*u0;
|
|
tu21 += t2*u1;
|
|
tu12 += t1*u2;
|
|
tu03 += t0*u3;
|
|
j++;
|
|
}
|
|
|
|
tuv100_1 += tu10_1*v0;
|
|
tuv010_1 += tu01_1*v0;
|
|
tuv001_1 += tu00_1*v1;
|
|
tuv200_1 += tu20_1*v0;
|
|
tuv020_1 += tu02_1*v0;
|
|
tuv002_1 += tu00_1*v2;
|
|
tuv110_1 += tu11_1*v0;
|
|
tuv101_1 += tu10_1*v1;
|
|
tuv011_1 += tu01_1*v1;
|
|
tuv100_2 += tu10_2*v0;
|
|
tuv010_2 += tu01_2*v0;
|
|
tuv001_2 += tu00_2*v1;
|
|
tuv200_2 += tu20_2*v0;
|
|
tuv020_2 += tu02_2*v0;
|
|
tuv002_2 += tu00_2*v2;
|
|
tuv110_2 += tu11_2*v0;
|
|
tuv101_2 += tu10_2*v1;
|
|
tuv011_2 += tu01_2*v1;
|
|
tuv000 += tu00*v0;
|
|
tuv100 += tu10*v0;
|
|
tuv010 += tu01*v0;
|
|
tuv001 += tu00*v1;
|
|
tuv200 += tu20*v0;
|
|
tuv020 += tu02*v0;
|
|
tuv002 += tu00*v2;
|
|
tuv110 += tu11*v0;
|
|
tuv101 += tu10*v1;
|
|
tuv011 += tu01*v1;
|
|
tuv300 += tu30*v0;
|
|
tuv030 += tu03*v0;
|
|
tuv003 += tu00*v3;
|
|
tuv210 += tu21*v0;
|
|
tuv201 += tu20*v1;
|
|
tuv120 += tu12*v0;
|
|
tuv021 += tu02*v1;
|
|
tuv102 += tu10*v2;
|
|
tuv012 += tu01*v2;
|
|
tuv111 += tu11*v1;
|
|
k++;
|
|
}
|
|
|
|
int idx;
|
|
acctyp fdip_buf[20];
|
|
|
|
fdip_buf[0] = (numtyp)0.0;
|
|
fdip_buf[1] = tuv100_1;
|
|
fdip_buf[2] = tuv010_1;
|
|
fdip_buf[3] = tuv001_1;
|
|
fdip_buf[4] = tuv200_1;
|
|
fdip_buf[5] = tuv020_1;
|
|
fdip_buf[6] = tuv002_1;
|
|
fdip_buf[7] = tuv110_1;
|
|
fdip_buf[8] = tuv101_1;
|
|
fdip_buf[9] = tuv011_1;
|
|
idx = ii;
|
|
for (int m = 0; m < 10; m++) {
|
|
fdip_phi1[idx] = fdip_buf[m];
|
|
idx += inum;
|
|
}
|
|
|
|
fdip_buf[0] = (numtyp)0.0;
|
|
fdip_buf[1] = tuv100_2;
|
|
fdip_buf[2] = tuv010_2;
|
|
fdip_buf[3] = tuv001_2;
|
|
fdip_buf[4] = tuv200_2;
|
|
fdip_buf[5] = tuv020_2;
|
|
fdip_buf[6] = tuv002_2;
|
|
fdip_buf[7] = tuv110_2;
|
|
fdip_buf[8] = tuv101_2;
|
|
fdip_buf[9] = tuv011_2;
|
|
idx = ii;
|
|
for (int m = 0; m < 10; m++) {
|
|
fdip_phi2[idx] = fdip_buf[m];
|
|
idx += inum;
|
|
}
|
|
|
|
fdip_buf[0] = tuv000;
|
|
fdip_buf[1] = tuv100;
|
|
fdip_buf[2] = tuv010;
|
|
fdip_buf[3] = tuv001;
|
|
fdip_buf[4] = tuv200;
|
|
fdip_buf[5] = tuv020;
|
|
fdip_buf[6] = tuv002;
|
|
fdip_buf[7] = tuv110;
|
|
fdip_buf[8] = tuv101;
|
|
fdip_buf[9] = tuv011;
|
|
fdip_buf[10] = tuv300;
|
|
fdip_buf[11] = tuv030;
|
|
fdip_buf[12] = tuv003;
|
|
fdip_buf[13] = tuv210;
|
|
fdip_buf[14] = tuv201;
|
|
fdip_buf[15] = tuv120;
|
|
fdip_buf[16] = tuv021;
|
|
fdip_buf[17] = tuv102;
|
|
fdip_buf[18] = tuv012;
|
|
fdip_buf[19] = tuv111;
|
|
idx = ii;
|
|
for (int m = 0; m < 20; m++) {
|
|
fdip_sum_phi[idx] = fdip_buf[m];
|
|
idx += inum;
|
|
}
|
|
}
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
fphi_mpole = multipole potential from grid
|
|
fphi_mpole extracts the permanent multipole potential from
|
|
the particle mesh Ewald grid
|
|
------------------------------------------------------------------------- */
|
|
|
|
__kernel void k_hippo_fphi_mpole(const __global numtyp4 *restrict thetai1,
|
|
const __global numtyp4 *restrict thetai2,
|
|
const __global numtyp4 *restrict thetai3,
|
|
const __global int *restrict igrid,
|
|
const __global numtyp2 *restrict grid,
|
|
__global acctyp *restrict fphi,
|
|
const int bsorder, const int inum,
|
|
const int nzlo_out, const int nylo_out,
|
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const int nxlo_out, const int ngridxy,
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const int ngridx)
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{
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int tid=THREAD_ID_X;
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int ii=tid+BLOCK_ID_X*BLOCK_SIZE_X;
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if (ii<inum) {
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int nlpts = (bsorder-1) / 2;
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int istart = fast_mul(ii,4);
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int igridx = igrid[istart];
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int igridy = igrid[istart+1];
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int igridz = igrid[istart+2];
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// now istart is used to index thetai1, thetai2 and thetai3
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istart = fast_mul(ii,bsorder);
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// extract the permanent multipole field at each site
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numtyp tuv000 = (numtyp)0.0;
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numtyp tuv001 = (numtyp)0.0;
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numtyp tuv010 = (numtyp)0.0;
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numtyp tuv100 = (numtyp)0.0;
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numtyp tuv200 = (numtyp)0.0;
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numtyp tuv020 = (numtyp)0.0;
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numtyp tuv002 = (numtyp)0.0;
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numtyp tuv110 = (numtyp)0.0;
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numtyp tuv101 = (numtyp)0.0;
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numtyp tuv011 = (numtyp)0.0;
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numtyp tuv300 = (numtyp)0.0;
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numtyp tuv030 = (numtyp)0.0;
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numtyp tuv003 = (numtyp)0.0;
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numtyp tuv210 = (numtyp)0.0;
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numtyp tuv201 = (numtyp)0.0;
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numtyp tuv120 = (numtyp)0.0;
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numtyp tuv021 = (numtyp)0.0;
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numtyp tuv102 = (numtyp)0.0;
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numtyp tuv012 = (numtyp)0.0;
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numtyp tuv111 = (numtyp)0.0;
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int k = (igridz - nzlo_out) - nlpts;
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for (int kb = 0; kb < bsorder; kb++) {
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int i3 = istart + kb;
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numtyp4 tha3 = thetai3[i3];
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numtyp v0 = tha3.x;
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numtyp v1 = tha3.y;
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numtyp v2 = tha3.z;
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numtyp v3 = tha3.w;
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numtyp tu00 = (numtyp)0.0;
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numtyp tu10 = (numtyp)0.0;
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numtyp tu01 = (numtyp)0.0;
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numtyp tu20 = (numtyp)0.0;
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numtyp tu11 = (numtyp)0.0;
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numtyp tu02 = (numtyp)0.0;
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numtyp tu30 = (numtyp)0.0;
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numtyp tu21 = (numtyp)0.0;
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numtyp tu12 = (numtyp)0.0;
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numtyp tu03 = (numtyp)0.0;
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int j = (igridy - nylo_out) - nlpts;
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for (int jb = 0; jb < bsorder; jb++) {
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int i2 = istart + jb;
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numtyp4 tha2 = thetai2[i2];
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numtyp u0 = tha2.x;
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numtyp u1 = tha2.y;
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numtyp u2 = tha2.z;
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numtyp u3 = tha2.w;
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numtyp t0 = (numtyp)0.0;
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numtyp t1 = (numtyp)0.0;
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numtyp t2 = (numtyp)0.0;
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numtyp t3 = (numtyp)0.0;
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int i = (igridx - nxlo_out) - nlpts;
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for (int ib = 0; ib < bsorder; ib++) {
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int i1 = istart + ib;
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numtyp4 tha1 = thetai1[i1];
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int gidx = k*ngridxy + j*ngridx + i;
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numtyp tq = grid[gidx].x;
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t0 += tq*tha1.x;
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t1 += tq*tha1.y;
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t2 += tq*tha1.z;
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t3 += tq*tha1.w;
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i++;
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}
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tu00 += t0*u0;
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tu10 += t1*u0;
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tu01 += t0*u1;
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tu20 += t2*u0;
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tu11 += t1*u1;
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tu02 += t0*u2;
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tu30 += t3*u0;
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tu21 += t2*u1;
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tu12 += t1*u2;
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tu03 += t0*u3;
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j++;
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}
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tuv000 += tu00*v0;
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tuv100 += tu10*v0;
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tuv010 += tu01*v0;
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tuv001 += tu00*v1;
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tuv200 += tu20*v0;
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tuv020 += tu02*v0;
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tuv002 += tu00*v2;
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tuv110 += tu11*v0;
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tuv101 += tu10*v1;
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tuv011 += tu01*v1;
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tuv300 += tu30*v0;
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tuv030 += tu03*v0;
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tuv003 += tu00*v3;
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tuv210 += tu21*v0;
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tuv201 += tu20*v1;
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tuv120 += tu12*v0;
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tuv021 += tu02*v1;
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tuv102 += tu10*v2;
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tuv012 += tu01*v2;
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tuv111 += tu11*v1;
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k++;
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}
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numtyp buf[20];
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buf[0] = tuv000;
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buf[1] = tuv100;
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buf[2] = tuv010;
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buf[3] = tuv001;
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buf[4] = tuv200;
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buf[5] = tuv020;
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buf[6] = tuv002;
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buf[7] = tuv110;
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buf[8] = tuv101;
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buf[9] = tuv011;
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buf[10] = tuv300;
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buf[11] = tuv030;
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buf[12] = tuv003;
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buf[13] = tuv210;
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buf[14] = tuv201;
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buf[15] = tuv120;
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buf[16] = tuv021;
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buf[17] = tuv102;
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buf[18] = tuv012;
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buf[19] = tuv111;
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int idx = ii;
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for (int m = 0; m < 20; m++) {
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fphi[idx] = buf[m];
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idx += inum;
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}
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}
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}
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/* ----------------------------------------------------------------------
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scan standard neighbor list and make it compatible with 1-5 neighbors
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if IJ entry is a 1-2,1-3,1-4 neighbor then adjust offset to SBBITS15
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else scan special15 to see if a 1-5 neighbor and adjust offset to SBBITS15
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else do nothing to IJ entry
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------------------------------------------------------------------------- */
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__kernel void k_hippo_special15(__global int * dev_nbor,
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const __global int * dev_packed,
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const __global tagint *restrict tag,
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const __global int *restrict nspecial15,
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const __global tagint *restrict special15,
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const int inum, const int nall, const int nbor_pitch,
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const int t_per_atom) {
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int tid, ii, offset, n_stride, i;
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atom_info(t_per_atom,ii,tid,offset);
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if (ii<inum) {
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int numj, nbor, nbor_end;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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int n15 = nspecial15[ii];
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int sj=dev_packed[nbor];
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int which = sj >> SBBITS & 3;
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int j = sj & NEIGHMASK;
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tagint jtag = tag[j];
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if (!which) {
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int offset=ii;
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for (int k=0; k<n15; k++) {
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if (special15[offset] == jtag) {
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which = 4;
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break;
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}
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offset += nall;
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}
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}
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if (which) dev_nbor[nbor] = j ^ (which << SBBITS15);
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} // for nbor
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} // if ii
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}
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__kernel void k_hippo_short_nbor(const __global numtyp4 *restrict x_,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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__global int * dev_short_nbor,
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const numtyp off2,
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const int inum, const int nbor_pitch,
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const int t_per_atom) {
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__local int n_stride;
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
|
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int ncount = 0;
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int m = nbor;
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dev_short_nbor[m] = 0;
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int nbor_short = nbor+n_stride;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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int nj = j;
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j &= NEIGHMASK15;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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|
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// Compute r12
|
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
|
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<off2) {
|
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dev_short_nbor[nbor_short] = nj;
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nbor_short += n_stride;
|
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ncount++;
|
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}
|
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} // for nbor
|
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|
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// store the number of neighbors for each thread
|
|
dev_short_nbor[m] = ncount;
|
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} // if ii
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}
|