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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwjidx0A,vdwjidx0B;
82 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
83 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
84 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
86 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
89 _fjsp_v2r8 dummy_mask,cutoff_mask;
90 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
91 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
92 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
106 charge = mdatoms->chargeA;
108 vftab = kernel_data->table_elec->data;
109 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
111 /* Avoid stupid compiler warnings */
119 /* Start outer loop over neighborlists */
120 for(iidx=0; iidx<nri; iidx++)
122 /* Load shift vector for this list */
123 i_shift_offset = DIM*shiftidx[iidx];
125 /* Load limits for loop over neighbors */
126 j_index_start = jindex[iidx];
127 j_index_end = jindex[iidx+1];
129 /* Get outer coordinate index */
131 i_coord_offset = DIM*inr;
133 /* Load i particle coords and add shift vector */
134 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
136 fix0 = _fjsp_setzero_v2r8();
137 fiy0 = _fjsp_setzero_v2r8();
138 fiz0 = _fjsp_setzero_v2r8();
140 /* Load parameters for i particles */
141 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
143 /* Reset potential sums */
144 velecsum = _fjsp_setzero_v2r8();
146 /* Start inner kernel loop */
147 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
150 /* Get j neighbor index, and coordinate index */
153 j_coord_offsetA = DIM*jnrA;
154 j_coord_offsetB = DIM*jnrB;
156 /* load j atom coordinates */
157 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
160 /* Calculate displacement vector */
161 dx00 = _fjsp_sub_v2r8(ix0,jx0);
162 dy00 = _fjsp_sub_v2r8(iy0,jy0);
163 dz00 = _fjsp_sub_v2r8(iz0,jz0);
165 /* Calculate squared distance and things based on it */
166 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
168 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
170 /* Load parameters for j particles */
171 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
173 /**************************
174 * CALCULATE INTERACTIONS *
175 **************************/
177 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
179 /* Compute parameters for interactions between i and j atoms */
180 qq00 = _fjsp_mul_v2r8(iq0,jq0);
182 /* Calculate table index by multiplying r with table scale and truncate to integer */
183 rt = _fjsp_mul_v2r8(r00,vftabscale);
184 itab_tmp = _fjsp_dtox_v2r8(rt);
185 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
186 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
187 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
192 /* CUBIC SPLINE TABLE ELECTROSTATICS */
193 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
194 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
195 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
196 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
197 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
198 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
199 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
200 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
201 velec = _fjsp_mul_v2r8(qq00,VV);
202 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
203 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
205 /* Update potential sum for this i atom from the interaction with this j atom. */
206 velecsum = _fjsp_add_v2r8(velecsum,velec);
210 /* Update vectorial force */
211 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
212 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
213 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
215 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
217 /* Inner loop uses 46 flops */
224 j_coord_offsetA = DIM*jnrA;
226 /* load j atom coordinates */
227 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
230 /* Calculate displacement vector */
231 dx00 = _fjsp_sub_v2r8(ix0,jx0);
232 dy00 = _fjsp_sub_v2r8(iy0,jy0);
233 dz00 = _fjsp_sub_v2r8(iz0,jz0);
235 /* Calculate squared distance and things based on it */
236 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
238 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
240 /* Load parameters for j particles */
241 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
243 /**************************
244 * CALCULATE INTERACTIONS *
245 **************************/
247 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
249 /* Compute parameters for interactions between i and j atoms */
250 qq00 = _fjsp_mul_v2r8(iq0,jq0);
252 /* Calculate table index by multiplying r with table scale and truncate to integer */
253 rt = _fjsp_mul_v2r8(r00,vftabscale);
254 itab_tmp = _fjsp_dtox_v2r8(rt);
255 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
256 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
257 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
262 /* CUBIC SPLINE TABLE ELECTROSTATICS */
263 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
264 F = _fjsp_setzero_v2r8();
265 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
266 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
267 H = _fjsp_setzero_v2r8();
268 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
269 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
270 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
271 velec = _fjsp_mul_v2r8(qq00,VV);
272 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
273 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
277 velecsum = _fjsp_add_v2r8(velecsum,velec);
281 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
283 /* Update vectorial force */
284 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
285 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
286 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
288 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
290 /* Inner loop uses 46 flops */
293 /* End of innermost loop */
295 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
296 f+i_coord_offset,fshift+i_shift_offset);
299 /* Update potential energies */
300 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
302 /* Increment number of inner iterations */
303 inneriter += j_index_end - j_index_start;
305 /* Outer loop uses 8 flops */
308 /* Increment number of outer iterations */
311 /* Update outer/inner flops */
313 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*46);
316 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sparc64_hpc_ace_double
317 * Electrostatics interaction: CubicSplineTable
318 * VdW interaction: None
319 * Geometry: Particle-Particle
320 * Calculate force/pot: Force
323 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sparc64_hpc_ace_double
324 (t_nblist * gmx_restrict nlist,
325 rvec * gmx_restrict xx,
326 rvec * gmx_restrict ff,
327 t_forcerec * gmx_restrict fr,
328 t_mdatoms * gmx_restrict mdatoms,
329 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
330 t_nrnb * gmx_restrict nrnb)
332 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
333 * just 0 for non-waters.
334 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
335 * jnr indices corresponding to data put in the four positions in the SIMD register.
337 int i_shift_offset,i_coord_offset,outeriter,inneriter;
338 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
340 int j_coord_offsetA,j_coord_offsetB;
341 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
343 real *shiftvec,*fshift,*x,*f;
344 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
346 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
347 int vdwjidx0A,vdwjidx0B;
348 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
349 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
350 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
352 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
355 _fjsp_v2r8 dummy_mask,cutoff_mask;
356 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
357 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
358 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
365 jindex = nlist->jindex;
367 shiftidx = nlist->shift;
369 shiftvec = fr->shift_vec[0];
370 fshift = fr->fshift[0];
371 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
372 charge = mdatoms->chargeA;
374 vftab = kernel_data->table_elec->data;
375 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
377 /* Avoid stupid compiler warnings */
385 /* Start outer loop over neighborlists */
386 for(iidx=0; iidx<nri; iidx++)
388 /* Load shift vector for this list */
389 i_shift_offset = DIM*shiftidx[iidx];
391 /* Load limits for loop over neighbors */
392 j_index_start = jindex[iidx];
393 j_index_end = jindex[iidx+1];
395 /* Get outer coordinate index */
397 i_coord_offset = DIM*inr;
399 /* Load i particle coords and add shift vector */
400 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
402 fix0 = _fjsp_setzero_v2r8();
403 fiy0 = _fjsp_setzero_v2r8();
404 fiz0 = _fjsp_setzero_v2r8();
406 /* Load parameters for i particles */
407 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
409 /* Start inner kernel loop */
410 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
413 /* Get j neighbor index, and coordinate index */
416 j_coord_offsetA = DIM*jnrA;
417 j_coord_offsetB = DIM*jnrB;
419 /* load j atom coordinates */
420 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
423 /* Calculate displacement vector */
424 dx00 = _fjsp_sub_v2r8(ix0,jx0);
425 dy00 = _fjsp_sub_v2r8(iy0,jy0);
426 dz00 = _fjsp_sub_v2r8(iz0,jz0);
428 /* Calculate squared distance and things based on it */
429 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
431 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
433 /* Load parameters for j particles */
434 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
442 /* Compute parameters for interactions between i and j atoms */
443 qq00 = _fjsp_mul_v2r8(iq0,jq0);
445 /* Calculate table index by multiplying r with table scale and truncate to integer */
446 rt = _fjsp_mul_v2r8(r00,vftabscale);
447 itab_tmp = _fjsp_dtox_v2r8(rt);
448 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
449 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
450 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
455 /* CUBIC SPLINE TABLE ELECTROSTATICS */
456 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
457 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
458 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
459 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
460 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
461 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
462 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
463 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
464 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
468 /* Update vectorial force */
469 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
470 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
471 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
473 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
475 /* Inner loop uses 42 flops */
482 j_coord_offsetA = DIM*jnrA;
484 /* load j atom coordinates */
485 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
488 /* Calculate displacement vector */
489 dx00 = _fjsp_sub_v2r8(ix0,jx0);
490 dy00 = _fjsp_sub_v2r8(iy0,jy0);
491 dz00 = _fjsp_sub_v2r8(iz0,jz0);
493 /* Calculate squared distance and things based on it */
494 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
496 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
498 /* Load parameters for j particles */
499 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
507 /* Compute parameters for interactions between i and j atoms */
508 qq00 = _fjsp_mul_v2r8(iq0,jq0);
510 /* Calculate table index by multiplying r with table scale and truncate to integer */
511 rt = _fjsp_mul_v2r8(r00,vftabscale);
512 itab_tmp = _fjsp_dtox_v2r8(rt);
513 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
514 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
515 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
520 /* CUBIC SPLINE TABLE ELECTROSTATICS */
521 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
522 F = _fjsp_setzero_v2r8();
523 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
524 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
525 H = _fjsp_setzero_v2r8();
526 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
527 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
528 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
529 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
533 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
535 /* Update vectorial force */
536 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
537 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
538 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
540 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
542 /* Inner loop uses 42 flops */
545 /* End of innermost loop */
547 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
548 f+i_coord_offset,fshift+i_shift_offset);
550 /* Increment number of inner iterations */
551 inneriter += j_index_end - j_index_start;
553 /* Outer loop uses 7 flops */
556 /* Increment number of outer iterations */
559 /* Update outer/inner flops */
561 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*42);