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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256 dummy_mask,cutoff_mask;
102 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
103 __m256 one = _mm256_set1_ps(1.0);
104 __m256 two = _mm256_set1_ps(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm256_set1_ps(fr->epsfac);
117 charge = mdatoms->chargeA;
118 krf = _mm256_set1_ps(fr->ic->k_rf);
119 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
120 crf = _mm256_set1_ps(fr->ic->c_rf);
122 /* Setup water-specific parameters */
123 inr = nlist->iinr[0];
124 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
125 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
126 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
128 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
129 rcutoff_scalar = fr->rcoulomb;
130 rcutoff = _mm256_set1_ps(rcutoff_scalar);
131 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
133 /* Avoid stupid compiler warnings */
134 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
168 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
170 fix1 = _mm256_setzero_ps();
171 fiy1 = _mm256_setzero_ps();
172 fiz1 = _mm256_setzero_ps();
173 fix2 = _mm256_setzero_ps();
174 fiy2 = _mm256_setzero_ps();
175 fiz2 = _mm256_setzero_ps();
176 fix3 = _mm256_setzero_ps();
177 fiy3 = _mm256_setzero_ps();
178 fiz3 = _mm256_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm256_setzero_ps();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
187 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
198 j_coord_offsetC = DIM*jnrC;
199 j_coord_offsetD = DIM*jnrD;
200 j_coord_offsetE = DIM*jnrE;
201 j_coord_offsetF = DIM*jnrF;
202 j_coord_offsetG = DIM*jnrG;
203 j_coord_offsetH = DIM*jnrH;
205 /* load j atom coordinates */
206 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
207 x+j_coord_offsetC,x+j_coord_offsetD,
208 x+j_coord_offsetE,x+j_coord_offsetF,
209 x+j_coord_offsetG,x+j_coord_offsetH,
212 /* Calculate displacement vector */
213 dx10 = _mm256_sub_ps(ix1,jx0);
214 dy10 = _mm256_sub_ps(iy1,jy0);
215 dz10 = _mm256_sub_ps(iz1,jz0);
216 dx20 = _mm256_sub_ps(ix2,jx0);
217 dy20 = _mm256_sub_ps(iy2,jy0);
218 dz20 = _mm256_sub_ps(iz2,jz0);
219 dx30 = _mm256_sub_ps(ix3,jx0);
220 dy30 = _mm256_sub_ps(iy3,jy0);
221 dz30 = _mm256_sub_ps(iz3,jz0);
223 /* Calculate squared distance and things based on it */
224 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
225 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
226 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
228 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
229 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
230 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
232 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
233 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
234 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
236 /* Load parameters for j particles */
237 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
238 charge+jnrC+0,charge+jnrD+0,
239 charge+jnrE+0,charge+jnrF+0,
240 charge+jnrG+0,charge+jnrH+0);
242 fjx0 = _mm256_setzero_ps();
243 fjy0 = _mm256_setzero_ps();
244 fjz0 = _mm256_setzero_ps();
246 /**************************
247 * CALCULATE INTERACTIONS *
248 **************************/
250 if (gmx_mm256_any_lt(rsq10,rcutoff2))
253 /* Compute parameters for interactions between i and j atoms */
254 qq10 = _mm256_mul_ps(iq1,jq0);
256 /* REACTION-FIELD ELECTROSTATICS */
257 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
258 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
260 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
262 /* Update potential sum for this i atom from the interaction with this j atom. */
263 velec = _mm256_and_ps(velec,cutoff_mask);
264 velecsum = _mm256_add_ps(velecsum,velec);
268 fscal = _mm256_and_ps(fscal,cutoff_mask);
270 /* Calculate temporary vectorial force */
271 tx = _mm256_mul_ps(fscal,dx10);
272 ty = _mm256_mul_ps(fscal,dy10);
273 tz = _mm256_mul_ps(fscal,dz10);
275 /* Update vectorial force */
276 fix1 = _mm256_add_ps(fix1,tx);
277 fiy1 = _mm256_add_ps(fiy1,ty);
278 fiz1 = _mm256_add_ps(fiz1,tz);
280 fjx0 = _mm256_add_ps(fjx0,tx);
281 fjy0 = _mm256_add_ps(fjy0,ty);
282 fjz0 = _mm256_add_ps(fjz0,tz);
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 if (gmx_mm256_any_lt(rsq20,rcutoff2))
293 /* Compute parameters for interactions between i and j atoms */
294 qq20 = _mm256_mul_ps(iq2,jq0);
296 /* REACTION-FIELD ELECTROSTATICS */
297 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
298 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
300 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velec = _mm256_and_ps(velec,cutoff_mask);
304 velecsum = _mm256_add_ps(velecsum,velec);
308 fscal = _mm256_and_ps(fscal,cutoff_mask);
310 /* Calculate temporary vectorial force */
311 tx = _mm256_mul_ps(fscal,dx20);
312 ty = _mm256_mul_ps(fscal,dy20);
313 tz = _mm256_mul_ps(fscal,dz20);
315 /* Update vectorial force */
316 fix2 = _mm256_add_ps(fix2,tx);
317 fiy2 = _mm256_add_ps(fiy2,ty);
318 fiz2 = _mm256_add_ps(fiz2,tz);
320 fjx0 = _mm256_add_ps(fjx0,tx);
321 fjy0 = _mm256_add_ps(fjy0,ty);
322 fjz0 = _mm256_add_ps(fjz0,tz);
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 if (gmx_mm256_any_lt(rsq30,rcutoff2))
333 /* Compute parameters for interactions between i and j atoms */
334 qq30 = _mm256_mul_ps(iq3,jq0);
336 /* REACTION-FIELD ELECTROSTATICS */
337 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
338 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
340 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velec = _mm256_and_ps(velec,cutoff_mask);
344 velecsum = _mm256_add_ps(velecsum,velec);
348 fscal = _mm256_and_ps(fscal,cutoff_mask);
350 /* Calculate temporary vectorial force */
351 tx = _mm256_mul_ps(fscal,dx30);
352 ty = _mm256_mul_ps(fscal,dy30);
353 tz = _mm256_mul_ps(fscal,dz30);
355 /* Update vectorial force */
356 fix3 = _mm256_add_ps(fix3,tx);
357 fiy3 = _mm256_add_ps(fiy3,ty);
358 fiz3 = _mm256_add_ps(fiz3,tz);
360 fjx0 = _mm256_add_ps(fjx0,tx);
361 fjy0 = _mm256_add_ps(fjy0,ty);
362 fjz0 = _mm256_add_ps(fjz0,tz);
366 fjptrA = f+j_coord_offsetA;
367 fjptrB = f+j_coord_offsetB;
368 fjptrC = f+j_coord_offsetC;
369 fjptrD = f+j_coord_offsetD;
370 fjptrE = f+j_coord_offsetE;
371 fjptrF = f+j_coord_offsetF;
372 fjptrG = f+j_coord_offsetG;
373 fjptrH = f+j_coord_offsetH;
375 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
377 /* Inner loop uses 111 flops */
383 /* Get j neighbor index, and coordinate index */
384 jnrlistA = jjnr[jidx];
385 jnrlistB = jjnr[jidx+1];
386 jnrlistC = jjnr[jidx+2];
387 jnrlistD = jjnr[jidx+3];
388 jnrlistE = jjnr[jidx+4];
389 jnrlistF = jjnr[jidx+5];
390 jnrlistG = jjnr[jidx+6];
391 jnrlistH = jjnr[jidx+7];
392 /* Sign of each element will be negative for non-real atoms.
393 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
394 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
396 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
397 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
399 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
400 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
401 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
402 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
403 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
404 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
405 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
406 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
407 j_coord_offsetA = DIM*jnrA;
408 j_coord_offsetB = DIM*jnrB;
409 j_coord_offsetC = DIM*jnrC;
410 j_coord_offsetD = DIM*jnrD;
411 j_coord_offsetE = DIM*jnrE;
412 j_coord_offsetF = DIM*jnrF;
413 j_coord_offsetG = DIM*jnrG;
414 j_coord_offsetH = DIM*jnrH;
416 /* load j atom coordinates */
417 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
418 x+j_coord_offsetC,x+j_coord_offsetD,
419 x+j_coord_offsetE,x+j_coord_offsetF,
420 x+j_coord_offsetG,x+j_coord_offsetH,
423 /* Calculate displacement vector */
424 dx10 = _mm256_sub_ps(ix1,jx0);
425 dy10 = _mm256_sub_ps(iy1,jy0);
426 dz10 = _mm256_sub_ps(iz1,jz0);
427 dx20 = _mm256_sub_ps(ix2,jx0);
428 dy20 = _mm256_sub_ps(iy2,jy0);
429 dz20 = _mm256_sub_ps(iz2,jz0);
430 dx30 = _mm256_sub_ps(ix3,jx0);
431 dy30 = _mm256_sub_ps(iy3,jy0);
432 dz30 = _mm256_sub_ps(iz3,jz0);
434 /* Calculate squared distance and things based on it */
435 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
436 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
437 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
439 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
440 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
441 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
443 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
444 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
445 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
447 /* Load parameters for j particles */
448 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
449 charge+jnrC+0,charge+jnrD+0,
450 charge+jnrE+0,charge+jnrF+0,
451 charge+jnrG+0,charge+jnrH+0);
453 fjx0 = _mm256_setzero_ps();
454 fjy0 = _mm256_setzero_ps();
455 fjz0 = _mm256_setzero_ps();
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 if (gmx_mm256_any_lt(rsq10,rcutoff2))
464 /* Compute parameters for interactions between i and j atoms */
465 qq10 = _mm256_mul_ps(iq1,jq0);
467 /* REACTION-FIELD ELECTROSTATICS */
468 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
469 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
471 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _mm256_and_ps(velec,cutoff_mask);
475 velec = _mm256_andnot_ps(dummy_mask,velec);
476 velecsum = _mm256_add_ps(velecsum,velec);
480 fscal = _mm256_and_ps(fscal,cutoff_mask);
482 fscal = _mm256_andnot_ps(dummy_mask,fscal);
484 /* Calculate temporary vectorial force */
485 tx = _mm256_mul_ps(fscal,dx10);
486 ty = _mm256_mul_ps(fscal,dy10);
487 tz = _mm256_mul_ps(fscal,dz10);
489 /* Update vectorial force */
490 fix1 = _mm256_add_ps(fix1,tx);
491 fiy1 = _mm256_add_ps(fiy1,ty);
492 fiz1 = _mm256_add_ps(fiz1,tz);
494 fjx0 = _mm256_add_ps(fjx0,tx);
495 fjy0 = _mm256_add_ps(fjy0,ty);
496 fjz0 = _mm256_add_ps(fjz0,tz);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 if (gmx_mm256_any_lt(rsq20,rcutoff2))
507 /* Compute parameters for interactions between i and j atoms */
508 qq20 = _mm256_mul_ps(iq2,jq0);
510 /* REACTION-FIELD ELECTROSTATICS */
511 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
512 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
514 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _mm256_and_ps(velec,cutoff_mask);
518 velec = _mm256_andnot_ps(dummy_mask,velec);
519 velecsum = _mm256_add_ps(velecsum,velec);
523 fscal = _mm256_and_ps(fscal,cutoff_mask);
525 fscal = _mm256_andnot_ps(dummy_mask,fscal);
527 /* Calculate temporary vectorial force */
528 tx = _mm256_mul_ps(fscal,dx20);
529 ty = _mm256_mul_ps(fscal,dy20);
530 tz = _mm256_mul_ps(fscal,dz20);
532 /* Update vectorial force */
533 fix2 = _mm256_add_ps(fix2,tx);
534 fiy2 = _mm256_add_ps(fiy2,ty);
535 fiz2 = _mm256_add_ps(fiz2,tz);
537 fjx0 = _mm256_add_ps(fjx0,tx);
538 fjy0 = _mm256_add_ps(fjy0,ty);
539 fjz0 = _mm256_add_ps(fjz0,tz);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 if (gmx_mm256_any_lt(rsq30,rcutoff2))
550 /* Compute parameters for interactions between i and j atoms */
551 qq30 = _mm256_mul_ps(iq3,jq0);
553 /* REACTION-FIELD ELECTROSTATICS */
554 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
555 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
557 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velec = _mm256_and_ps(velec,cutoff_mask);
561 velec = _mm256_andnot_ps(dummy_mask,velec);
562 velecsum = _mm256_add_ps(velecsum,velec);
566 fscal = _mm256_and_ps(fscal,cutoff_mask);
568 fscal = _mm256_andnot_ps(dummy_mask,fscal);
570 /* Calculate temporary vectorial force */
571 tx = _mm256_mul_ps(fscal,dx30);
572 ty = _mm256_mul_ps(fscal,dy30);
573 tz = _mm256_mul_ps(fscal,dz30);
575 /* Update vectorial force */
576 fix3 = _mm256_add_ps(fix3,tx);
577 fiy3 = _mm256_add_ps(fiy3,ty);
578 fiz3 = _mm256_add_ps(fiz3,tz);
580 fjx0 = _mm256_add_ps(fjx0,tx);
581 fjy0 = _mm256_add_ps(fjy0,ty);
582 fjz0 = _mm256_add_ps(fjz0,tz);
586 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
587 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
588 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
589 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
590 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
591 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
592 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
593 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
595 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
597 /* Inner loop uses 111 flops */
600 /* End of innermost loop */
602 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
603 f+i_coord_offset+DIM,fshift+i_shift_offset);
606 /* Update potential energies */
607 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
609 /* Increment number of inner iterations */
610 inneriter += j_index_end - j_index_start;
612 /* Outer loop uses 19 flops */
615 /* Increment number of outer iterations */
618 /* Update outer/inner flops */
620 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*111);
623 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_avx_256_single
624 * Electrostatics interaction: ReactionField
625 * VdW interaction: None
626 * Geometry: Water4-Particle
627 * Calculate force/pot: Force
630 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_avx_256_single
631 (t_nblist * gmx_restrict nlist,
632 rvec * gmx_restrict xx,
633 rvec * gmx_restrict ff,
634 t_forcerec * gmx_restrict fr,
635 t_mdatoms * gmx_restrict mdatoms,
636 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
637 t_nrnb * gmx_restrict nrnb)
639 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
640 * just 0 for non-waters.
641 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
642 * jnr indices corresponding to data put in the four positions in the SIMD register.
644 int i_shift_offset,i_coord_offset,outeriter,inneriter;
645 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
646 int jnrA,jnrB,jnrC,jnrD;
647 int jnrE,jnrF,jnrG,jnrH;
648 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
649 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
650 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
651 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
652 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
654 real *shiftvec,*fshift,*x,*f;
655 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
657 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
658 real * vdwioffsetptr1;
659 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
660 real * vdwioffsetptr2;
661 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
662 real * vdwioffsetptr3;
663 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
664 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
665 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
666 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
667 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
668 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
669 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
671 __m256 dummy_mask,cutoff_mask;
672 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
673 __m256 one = _mm256_set1_ps(1.0);
674 __m256 two = _mm256_set1_ps(2.0);
680 jindex = nlist->jindex;
682 shiftidx = nlist->shift;
684 shiftvec = fr->shift_vec[0];
685 fshift = fr->fshift[0];
686 facel = _mm256_set1_ps(fr->epsfac);
687 charge = mdatoms->chargeA;
688 krf = _mm256_set1_ps(fr->ic->k_rf);
689 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
690 crf = _mm256_set1_ps(fr->ic->c_rf);
692 /* Setup water-specific parameters */
693 inr = nlist->iinr[0];
694 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
695 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
696 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
698 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
699 rcutoff_scalar = fr->rcoulomb;
700 rcutoff = _mm256_set1_ps(rcutoff_scalar);
701 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
703 /* Avoid stupid compiler warnings */
704 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
717 for(iidx=0;iidx<4*DIM;iidx++)
722 /* Start outer loop over neighborlists */
723 for(iidx=0; iidx<nri; iidx++)
725 /* Load shift vector for this list */
726 i_shift_offset = DIM*shiftidx[iidx];
728 /* Load limits for loop over neighbors */
729 j_index_start = jindex[iidx];
730 j_index_end = jindex[iidx+1];
732 /* Get outer coordinate index */
734 i_coord_offset = DIM*inr;
736 /* Load i particle coords and add shift vector */
737 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
738 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
740 fix1 = _mm256_setzero_ps();
741 fiy1 = _mm256_setzero_ps();
742 fiz1 = _mm256_setzero_ps();
743 fix2 = _mm256_setzero_ps();
744 fiy2 = _mm256_setzero_ps();
745 fiz2 = _mm256_setzero_ps();
746 fix3 = _mm256_setzero_ps();
747 fiy3 = _mm256_setzero_ps();
748 fiz3 = _mm256_setzero_ps();
750 /* Start inner kernel loop */
751 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
754 /* Get j neighbor index, and coordinate index */
763 j_coord_offsetA = DIM*jnrA;
764 j_coord_offsetB = DIM*jnrB;
765 j_coord_offsetC = DIM*jnrC;
766 j_coord_offsetD = DIM*jnrD;
767 j_coord_offsetE = DIM*jnrE;
768 j_coord_offsetF = DIM*jnrF;
769 j_coord_offsetG = DIM*jnrG;
770 j_coord_offsetH = DIM*jnrH;
772 /* load j atom coordinates */
773 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
774 x+j_coord_offsetC,x+j_coord_offsetD,
775 x+j_coord_offsetE,x+j_coord_offsetF,
776 x+j_coord_offsetG,x+j_coord_offsetH,
779 /* Calculate displacement vector */
780 dx10 = _mm256_sub_ps(ix1,jx0);
781 dy10 = _mm256_sub_ps(iy1,jy0);
782 dz10 = _mm256_sub_ps(iz1,jz0);
783 dx20 = _mm256_sub_ps(ix2,jx0);
784 dy20 = _mm256_sub_ps(iy2,jy0);
785 dz20 = _mm256_sub_ps(iz2,jz0);
786 dx30 = _mm256_sub_ps(ix3,jx0);
787 dy30 = _mm256_sub_ps(iy3,jy0);
788 dz30 = _mm256_sub_ps(iz3,jz0);
790 /* Calculate squared distance and things based on it */
791 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
792 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
793 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
795 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
796 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
797 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
799 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
800 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
801 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
803 /* Load parameters for j particles */
804 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
805 charge+jnrC+0,charge+jnrD+0,
806 charge+jnrE+0,charge+jnrF+0,
807 charge+jnrG+0,charge+jnrH+0);
809 fjx0 = _mm256_setzero_ps();
810 fjy0 = _mm256_setzero_ps();
811 fjz0 = _mm256_setzero_ps();
813 /**************************
814 * CALCULATE INTERACTIONS *
815 **************************/
817 if (gmx_mm256_any_lt(rsq10,rcutoff2))
820 /* Compute parameters for interactions between i and j atoms */
821 qq10 = _mm256_mul_ps(iq1,jq0);
823 /* REACTION-FIELD ELECTROSTATICS */
824 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
826 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
830 fscal = _mm256_and_ps(fscal,cutoff_mask);
832 /* Calculate temporary vectorial force */
833 tx = _mm256_mul_ps(fscal,dx10);
834 ty = _mm256_mul_ps(fscal,dy10);
835 tz = _mm256_mul_ps(fscal,dz10);
837 /* Update vectorial force */
838 fix1 = _mm256_add_ps(fix1,tx);
839 fiy1 = _mm256_add_ps(fiy1,ty);
840 fiz1 = _mm256_add_ps(fiz1,tz);
842 fjx0 = _mm256_add_ps(fjx0,tx);
843 fjy0 = _mm256_add_ps(fjy0,ty);
844 fjz0 = _mm256_add_ps(fjz0,tz);
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 if (gmx_mm256_any_lt(rsq20,rcutoff2))
855 /* Compute parameters for interactions between i and j atoms */
856 qq20 = _mm256_mul_ps(iq2,jq0);
858 /* REACTION-FIELD ELECTROSTATICS */
859 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
861 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
865 fscal = _mm256_and_ps(fscal,cutoff_mask);
867 /* Calculate temporary vectorial force */
868 tx = _mm256_mul_ps(fscal,dx20);
869 ty = _mm256_mul_ps(fscal,dy20);
870 tz = _mm256_mul_ps(fscal,dz20);
872 /* Update vectorial force */
873 fix2 = _mm256_add_ps(fix2,tx);
874 fiy2 = _mm256_add_ps(fiy2,ty);
875 fiz2 = _mm256_add_ps(fiz2,tz);
877 fjx0 = _mm256_add_ps(fjx0,tx);
878 fjy0 = _mm256_add_ps(fjy0,ty);
879 fjz0 = _mm256_add_ps(fjz0,tz);
883 /**************************
884 * CALCULATE INTERACTIONS *
885 **************************/
887 if (gmx_mm256_any_lt(rsq30,rcutoff2))
890 /* Compute parameters for interactions between i and j atoms */
891 qq30 = _mm256_mul_ps(iq3,jq0);
893 /* REACTION-FIELD ELECTROSTATICS */
894 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
896 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
900 fscal = _mm256_and_ps(fscal,cutoff_mask);
902 /* Calculate temporary vectorial force */
903 tx = _mm256_mul_ps(fscal,dx30);
904 ty = _mm256_mul_ps(fscal,dy30);
905 tz = _mm256_mul_ps(fscal,dz30);
907 /* Update vectorial force */
908 fix3 = _mm256_add_ps(fix3,tx);
909 fiy3 = _mm256_add_ps(fiy3,ty);
910 fiz3 = _mm256_add_ps(fiz3,tz);
912 fjx0 = _mm256_add_ps(fjx0,tx);
913 fjy0 = _mm256_add_ps(fjy0,ty);
914 fjz0 = _mm256_add_ps(fjz0,tz);
918 fjptrA = f+j_coord_offsetA;
919 fjptrB = f+j_coord_offsetB;
920 fjptrC = f+j_coord_offsetC;
921 fjptrD = f+j_coord_offsetD;
922 fjptrE = f+j_coord_offsetE;
923 fjptrF = f+j_coord_offsetF;
924 fjptrG = f+j_coord_offsetG;
925 fjptrH = f+j_coord_offsetH;
927 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
929 /* Inner loop uses 93 flops */
935 /* Get j neighbor index, and coordinate index */
936 jnrlistA = jjnr[jidx];
937 jnrlistB = jjnr[jidx+1];
938 jnrlistC = jjnr[jidx+2];
939 jnrlistD = jjnr[jidx+3];
940 jnrlistE = jjnr[jidx+4];
941 jnrlistF = jjnr[jidx+5];
942 jnrlistG = jjnr[jidx+6];
943 jnrlistH = jjnr[jidx+7];
944 /* Sign of each element will be negative for non-real atoms.
945 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
946 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
948 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
949 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
951 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
952 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
953 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
954 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
955 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
956 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
957 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
958 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
959 j_coord_offsetA = DIM*jnrA;
960 j_coord_offsetB = DIM*jnrB;
961 j_coord_offsetC = DIM*jnrC;
962 j_coord_offsetD = DIM*jnrD;
963 j_coord_offsetE = DIM*jnrE;
964 j_coord_offsetF = DIM*jnrF;
965 j_coord_offsetG = DIM*jnrG;
966 j_coord_offsetH = DIM*jnrH;
968 /* load j atom coordinates */
969 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
970 x+j_coord_offsetC,x+j_coord_offsetD,
971 x+j_coord_offsetE,x+j_coord_offsetF,
972 x+j_coord_offsetG,x+j_coord_offsetH,
975 /* Calculate displacement vector */
976 dx10 = _mm256_sub_ps(ix1,jx0);
977 dy10 = _mm256_sub_ps(iy1,jy0);
978 dz10 = _mm256_sub_ps(iz1,jz0);
979 dx20 = _mm256_sub_ps(ix2,jx0);
980 dy20 = _mm256_sub_ps(iy2,jy0);
981 dz20 = _mm256_sub_ps(iz2,jz0);
982 dx30 = _mm256_sub_ps(ix3,jx0);
983 dy30 = _mm256_sub_ps(iy3,jy0);
984 dz30 = _mm256_sub_ps(iz3,jz0);
986 /* Calculate squared distance and things based on it */
987 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
988 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
989 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
991 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
992 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
993 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
995 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
996 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
997 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
999 /* Load parameters for j particles */
1000 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1001 charge+jnrC+0,charge+jnrD+0,
1002 charge+jnrE+0,charge+jnrF+0,
1003 charge+jnrG+0,charge+jnrH+0);
1005 fjx0 = _mm256_setzero_ps();
1006 fjy0 = _mm256_setzero_ps();
1007 fjz0 = _mm256_setzero_ps();
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1016 /* Compute parameters for interactions between i and j atoms */
1017 qq10 = _mm256_mul_ps(iq1,jq0);
1019 /* REACTION-FIELD ELECTROSTATICS */
1020 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1022 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1026 fscal = _mm256_and_ps(fscal,cutoff_mask);
1028 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1030 /* Calculate temporary vectorial force */
1031 tx = _mm256_mul_ps(fscal,dx10);
1032 ty = _mm256_mul_ps(fscal,dy10);
1033 tz = _mm256_mul_ps(fscal,dz10);
1035 /* Update vectorial force */
1036 fix1 = _mm256_add_ps(fix1,tx);
1037 fiy1 = _mm256_add_ps(fiy1,ty);
1038 fiz1 = _mm256_add_ps(fiz1,tz);
1040 fjx0 = _mm256_add_ps(fjx0,tx);
1041 fjy0 = _mm256_add_ps(fjy0,ty);
1042 fjz0 = _mm256_add_ps(fjz0,tz);
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1053 /* Compute parameters for interactions between i and j atoms */
1054 qq20 = _mm256_mul_ps(iq2,jq0);
1056 /* REACTION-FIELD ELECTROSTATICS */
1057 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1059 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1063 fscal = _mm256_and_ps(fscal,cutoff_mask);
1065 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm256_mul_ps(fscal,dx20);
1069 ty = _mm256_mul_ps(fscal,dy20);
1070 tz = _mm256_mul_ps(fscal,dz20);
1072 /* Update vectorial force */
1073 fix2 = _mm256_add_ps(fix2,tx);
1074 fiy2 = _mm256_add_ps(fiy2,ty);
1075 fiz2 = _mm256_add_ps(fiz2,tz);
1077 fjx0 = _mm256_add_ps(fjx0,tx);
1078 fjy0 = _mm256_add_ps(fjy0,ty);
1079 fjz0 = _mm256_add_ps(fjz0,tz);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1090 /* Compute parameters for interactions between i and j atoms */
1091 qq30 = _mm256_mul_ps(iq3,jq0);
1093 /* REACTION-FIELD ELECTROSTATICS */
1094 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1096 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1100 fscal = _mm256_and_ps(fscal,cutoff_mask);
1102 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1104 /* Calculate temporary vectorial force */
1105 tx = _mm256_mul_ps(fscal,dx30);
1106 ty = _mm256_mul_ps(fscal,dy30);
1107 tz = _mm256_mul_ps(fscal,dz30);
1109 /* Update vectorial force */
1110 fix3 = _mm256_add_ps(fix3,tx);
1111 fiy3 = _mm256_add_ps(fiy3,ty);
1112 fiz3 = _mm256_add_ps(fiz3,tz);
1114 fjx0 = _mm256_add_ps(fjx0,tx);
1115 fjy0 = _mm256_add_ps(fjy0,ty);
1116 fjz0 = _mm256_add_ps(fjz0,tz);
1120 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1121 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1122 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1123 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1124 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1125 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1126 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1127 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1129 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1131 /* Inner loop uses 93 flops */
1134 /* End of innermost loop */
1136 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1137 f+i_coord_offset+DIM,fshift+i_shift_offset);
1139 /* Increment number of inner iterations */
1140 inneriter += j_index_end - j_index_start;
1142 /* Outer loop uses 18 flops */
1145 /* Increment number of outer iterations */
1148 /* Update outer/inner flops */
1150 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*93);