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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
87 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
91 __m256d dummy_mask,cutoff_mask;
92 __m128 tmpmask0,tmpmask1;
93 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
94 __m256d one = _mm256_set1_pd(1.0);
95 __m256d two = _mm256_set1_pd(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm256_set1_pd(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm256_set1_pd(fr->ic->k_rf);
110 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
111 crf = _mm256_set1_pd(fr->ic->c_rf);
113 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
114 rcutoff_scalar = fr->rcoulomb;
115 rcutoff = _mm256_set1_pd(rcutoff_scalar);
116 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
118 /* Avoid stupid compiler warnings */
119 jnrA = jnrB = jnrC = jnrD = 0;
128 for(iidx=0;iidx<4*DIM;iidx++)
133 /* Start outer loop over neighborlists */
134 for(iidx=0; iidx<nri; iidx++)
136 /* Load shift vector for this list */
137 i_shift_offset = DIM*shiftidx[iidx];
139 /* Load limits for loop over neighbors */
140 j_index_start = jindex[iidx];
141 j_index_end = jindex[iidx+1];
143 /* Get outer coordinate index */
145 i_coord_offset = DIM*inr;
147 /* Load i particle coords and add shift vector */
148 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
150 fix0 = _mm256_setzero_pd();
151 fiy0 = _mm256_setzero_pd();
152 fiz0 = _mm256_setzero_pd();
154 /* Load parameters for i particles */
155 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
157 /* Reset potential sums */
158 velecsum = _mm256_setzero_pd();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
164 /* Get j neighbor index, and coordinate index */
169 j_coord_offsetA = DIM*jnrA;
170 j_coord_offsetB = DIM*jnrB;
171 j_coord_offsetC = DIM*jnrC;
172 j_coord_offsetD = DIM*jnrD;
174 /* load j atom coordinates */
175 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
176 x+j_coord_offsetC,x+j_coord_offsetD,
179 /* Calculate displacement vector */
180 dx00 = _mm256_sub_pd(ix0,jx0);
181 dy00 = _mm256_sub_pd(iy0,jy0);
182 dz00 = _mm256_sub_pd(iz0,jz0);
184 /* Calculate squared distance and things based on it */
185 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
187 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
189 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
191 /* Load parameters for j particles */
192 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
193 charge+jnrC+0,charge+jnrD+0);
195 /**************************
196 * CALCULATE INTERACTIONS *
197 **************************/
199 if (gmx_mm256_any_lt(rsq00,rcutoff2))
202 /* Compute parameters for interactions between i and j atoms */
203 qq00 = _mm256_mul_pd(iq0,jq0);
205 /* REACTION-FIELD ELECTROSTATICS */
206 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
207 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
209 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
211 /* Update potential sum for this i atom from the interaction with this j atom. */
212 velec = _mm256_and_pd(velec,cutoff_mask);
213 velecsum = _mm256_add_pd(velecsum,velec);
217 fscal = _mm256_and_pd(fscal,cutoff_mask);
219 /* Calculate temporary vectorial force */
220 tx = _mm256_mul_pd(fscal,dx00);
221 ty = _mm256_mul_pd(fscal,dy00);
222 tz = _mm256_mul_pd(fscal,dz00);
224 /* Update vectorial force */
225 fix0 = _mm256_add_pd(fix0,tx);
226 fiy0 = _mm256_add_pd(fiy0,ty);
227 fiz0 = _mm256_add_pd(fiz0,tz);
229 fjptrA = f+j_coord_offsetA;
230 fjptrB = f+j_coord_offsetB;
231 fjptrC = f+j_coord_offsetC;
232 fjptrD = f+j_coord_offsetD;
233 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
237 /* Inner loop uses 36 flops */
243 /* Get j neighbor index, and coordinate index */
244 jnrlistA = jjnr[jidx];
245 jnrlistB = jjnr[jidx+1];
246 jnrlistC = jjnr[jidx+2];
247 jnrlistD = jjnr[jidx+3];
248 /* Sign of each element will be negative for non-real atoms.
249 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
250 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
252 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
254 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
255 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
256 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
258 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
259 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
260 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
261 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
262 j_coord_offsetA = DIM*jnrA;
263 j_coord_offsetB = DIM*jnrB;
264 j_coord_offsetC = DIM*jnrC;
265 j_coord_offsetD = DIM*jnrD;
267 /* load j atom coordinates */
268 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
269 x+j_coord_offsetC,x+j_coord_offsetD,
272 /* Calculate displacement vector */
273 dx00 = _mm256_sub_pd(ix0,jx0);
274 dy00 = _mm256_sub_pd(iy0,jy0);
275 dz00 = _mm256_sub_pd(iz0,jz0);
277 /* Calculate squared distance and things based on it */
278 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
280 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
282 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
284 /* Load parameters for j particles */
285 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
286 charge+jnrC+0,charge+jnrD+0);
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 if (gmx_mm256_any_lt(rsq00,rcutoff2))
295 /* Compute parameters for interactions between i and j atoms */
296 qq00 = _mm256_mul_pd(iq0,jq0);
298 /* REACTION-FIELD ELECTROSTATICS */
299 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
300 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
302 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velec = _mm256_and_pd(velec,cutoff_mask);
306 velec = _mm256_andnot_pd(dummy_mask,velec);
307 velecsum = _mm256_add_pd(velecsum,velec);
311 fscal = _mm256_and_pd(fscal,cutoff_mask);
313 fscal = _mm256_andnot_pd(dummy_mask,fscal);
315 /* Calculate temporary vectorial force */
316 tx = _mm256_mul_pd(fscal,dx00);
317 ty = _mm256_mul_pd(fscal,dy00);
318 tz = _mm256_mul_pd(fscal,dz00);
320 /* Update vectorial force */
321 fix0 = _mm256_add_pd(fix0,tx);
322 fiy0 = _mm256_add_pd(fiy0,ty);
323 fiz0 = _mm256_add_pd(fiz0,tz);
325 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
326 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
327 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
328 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
329 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
333 /* Inner loop uses 36 flops */
336 /* End of innermost loop */
338 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
339 f+i_coord_offset,fshift+i_shift_offset);
342 /* Update potential energies */
343 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
345 /* Increment number of inner iterations */
346 inneriter += j_index_end - j_index_start;
348 /* Outer loop uses 8 flops */
351 /* Increment number of outer iterations */
354 /* Update outer/inner flops */
356 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*36);
359 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_256_double
360 * Electrostatics interaction: ReactionField
361 * VdW interaction: None
362 * Geometry: Particle-Particle
363 * Calculate force/pot: Force
366 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_256_double
367 (t_nblist * gmx_restrict nlist,
368 rvec * gmx_restrict xx,
369 rvec * gmx_restrict ff,
370 t_forcerec * gmx_restrict fr,
371 t_mdatoms * gmx_restrict mdatoms,
372 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
373 t_nrnb * gmx_restrict nrnb)
375 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
376 * just 0 for non-waters.
377 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
378 * jnr indices corresponding to data put in the four positions in the SIMD register.
380 int i_shift_offset,i_coord_offset,outeriter,inneriter;
381 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
382 int jnrA,jnrB,jnrC,jnrD;
383 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
384 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
385 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
386 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
388 real *shiftvec,*fshift,*x,*f;
389 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
391 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
392 real * vdwioffsetptr0;
393 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
394 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
395 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
396 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
397 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
399 __m256d dummy_mask,cutoff_mask;
400 __m128 tmpmask0,tmpmask1;
401 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
402 __m256d one = _mm256_set1_pd(1.0);
403 __m256d two = _mm256_set1_pd(2.0);
409 jindex = nlist->jindex;
411 shiftidx = nlist->shift;
413 shiftvec = fr->shift_vec[0];
414 fshift = fr->fshift[0];
415 facel = _mm256_set1_pd(fr->epsfac);
416 charge = mdatoms->chargeA;
417 krf = _mm256_set1_pd(fr->ic->k_rf);
418 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
419 crf = _mm256_set1_pd(fr->ic->c_rf);
421 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
422 rcutoff_scalar = fr->rcoulomb;
423 rcutoff = _mm256_set1_pd(rcutoff_scalar);
424 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
426 /* Avoid stupid compiler warnings */
427 jnrA = jnrB = jnrC = jnrD = 0;
436 for(iidx=0;iidx<4*DIM;iidx++)
441 /* Start outer loop over neighborlists */
442 for(iidx=0; iidx<nri; iidx++)
444 /* Load shift vector for this list */
445 i_shift_offset = DIM*shiftidx[iidx];
447 /* Load limits for loop over neighbors */
448 j_index_start = jindex[iidx];
449 j_index_end = jindex[iidx+1];
451 /* Get outer coordinate index */
453 i_coord_offset = DIM*inr;
455 /* Load i particle coords and add shift vector */
456 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
458 fix0 = _mm256_setzero_pd();
459 fiy0 = _mm256_setzero_pd();
460 fiz0 = _mm256_setzero_pd();
462 /* Load parameters for i particles */
463 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
465 /* Start inner kernel loop */
466 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
469 /* Get j neighbor index, and coordinate index */
474 j_coord_offsetA = DIM*jnrA;
475 j_coord_offsetB = DIM*jnrB;
476 j_coord_offsetC = DIM*jnrC;
477 j_coord_offsetD = DIM*jnrD;
479 /* load j atom coordinates */
480 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
481 x+j_coord_offsetC,x+j_coord_offsetD,
484 /* Calculate displacement vector */
485 dx00 = _mm256_sub_pd(ix0,jx0);
486 dy00 = _mm256_sub_pd(iy0,jy0);
487 dz00 = _mm256_sub_pd(iz0,jz0);
489 /* Calculate squared distance and things based on it */
490 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
492 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
494 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
496 /* Load parameters for j particles */
497 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
498 charge+jnrC+0,charge+jnrD+0);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 if (gmx_mm256_any_lt(rsq00,rcutoff2))
507 /* Compute parameters for interactions between i and j atoms */
508 qq00 = _mm256_mul_pd(iq0,jq0);
510 /* REACTION-FIELD ELECTROSTATICS */
511 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
513 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
517 fscal = _mm256_and_pd(fscal,cutoff_mask);
519 /* Calculate temporary vectorial force */
520 tx = _mm256_mul_pd(fscal,dx00);
521 ty = _mm256_mul_pd(fscal,dy00);
522 tz = _mm256_mul_pd(fscal,dz00);
524 /* Update vectorial force */
525 fix0 = _mm256_add_pd(fix0,tx);
526 fiy0 = _mm256_add_pd(fiy0,ty);
527 fiz0 = _mm256_add_pd(fiz0,tz);
529 fjptrA = f+j_coord_offsetA;
530 fjptrB = f+j_coord_offsetB;
531 fjptrC = f+j_coord_offsetC;
532 fjptrD = f+j_coord_offsetD;
533 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
537 /* Inner loop uses 30 flops */
543 /* Get j neighbor index, and coordinate index */
544 jnrlistA = jjnr[jidx];
545 jnrlistB = jjnr[jidx+1];
546 jnrlistC = jjnr[jidx+2];
547 jnrlistD = jjnr[jidx+3];
548 /* Sign of each element will be negative for non-real atoms.
549 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
550 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
552 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
554 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
555 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
556 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
558 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
559 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
560 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
561 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
562 j_coord_offsetA = DIM*jnrA;
563 j_coord_offsetB = DIM*jnrB;
564 j_coord_offsetC = DIM*jnrC;
565 j_coord_offsetD = DIM*jnrD;
567 /* load j atom coordinates */
568 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
569 x+j_coord_offsetC,x+j_coord_offsetD,
572 /* Calculate displacement vector */
573 dx00 = _mm256_sub_pd(ix0,jx0);
574 dy00 = _mm256_sub_pd(iy0,jy0);
575 dz00 = _mm256_sub_pd(iz0,jz0);
577 /* Calculate squared distance and things based on it */
578 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
580 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
582 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
584 /* Load parameters for j particles */
585 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
586 charge+jnrC+0,charge+jnrD+0);
588 /**************************
589 * CALCULATE INTERACTIONS *
590 **************************/
592 if (gmx_mm256_any_lt(rsq00,rcutoff2))
595 /* Compute parameters for interactions between i and j atoms */
596 qq00 = _mm256_mul_pd(iq0,jq0);
598 /* REACTION-FIELD ELECTROSTATICS */
599 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
601 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
605 fscal = _mm256_and_pd(fscal,cutoff_mask);
607 fscal = _mm256_andnot_pd(dummy_mask,fscal);
609 /* Calculate temporary vectorial force */
610 tx = _mm256_mul_pd(fscal,dx00);
611 ty = _mm256_mul_pd(fscal,dy00);
612 tz = _mm256_mul_pd(fscal,dz00);
614 /* Update vectorial force */
615 fix0 = _mm256_add_pd(fix0,tx);
616 fiy0 = _mm256_add_pd(fiy0,ty);
617 fiz0 = _mm256_add_pd(fiz0,tz);
619 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
620 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
621 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
622 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
623 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
627 /* Inner loop uses 30 flops */
630 /* End of innermost loop */
632 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
633 f+i_coord_offset,fshift+i_shift_offset);
635 /* Increment number of inner iterations */
636 inneriter += j_index_end - j_index_start;
638 /* Outer loop uses 7 flops */
641 /* Increment number of outer iterations */
644 /* Update outer/inner flops */
646 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);