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36 * Note: this file was generated by the GROMACS avx_128_fma_double 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_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_pd(fr->ic->k_rf);
123 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
124 crf = _mm_set1_pd(fr->ic->c_rf);
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_vdw->data;
130 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
140 rcutoff_scalar = fr->rcoulomb;
141 rcutoff = _mm_set1_pd(rcutoff_scalar);
142 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
144 /* Avoid stupid compiler warnings */
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_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_pd();
171 fiy0 = _mm_setzero_pd();
172 fiz0 = _mm_setzero_pd();
173 fix1 = _mm_setzero_pd();
174 fiy1 = _mm_setzero_pd();
175 fiz1 = _mm_setzero_pd();
176 fix2 = _mm_setzero_pd();
177 fiy2 = _mm_setzero_pd();
178 fiz2 = _mm_setzero_pd();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_pd();
182 vvdwsum = _mm_setzero_pd();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
188 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
194 /* load j atom coordinates */
195 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_pd(ix0,jx0);
200 dy00 = _mm_sub_pd(iy0,jy0);
201 dz00 = _mm_sub_pd(iz0,jz0);
202 dx10 = _mm_sub_pd(ix1,jx0);
203 dy10 = _mm_sub_pd(iy1,jy0);
204 dz10 = _mm_sub_pd(iz1,jz0);
205 dx20 = _mm_sub_pd(ix2,jx0);
206 dy20 = _mm_sub_pd(iy2,jy0);
207 dz20 = _mm_sub_pd(iz2,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
214 rinv00 = gmx_mm_invsqrt_pd(rsq00);
215 rinv10 = gmx_mm_invsqrt_pd(rsq10);
216 rinv20 = gmx_mm_invsqrt_pd(rsq20);
218 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
219 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
220 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
227 fjx0 = _mm_setzero_pd();
228 fjy0 = _mm_setzero_pd();
229 fjz0 = _mm_setzero_pd();
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 if (gmx_mm_any_lt(rsq00,rcutoff2))
238 r00 = _mm_mul_pd(rsq00,rinv00);
240 /* Compute parameters for interactions between i and j atoms */
241 qq00 = _mm_mul_pd(iq0,jq0);
242 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
243 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
245 /* Calculate table index by multiplying r with table scale and truncate to integer */
246 rt = _mm_mul_pd(r00,vftabscale);
247 vfitab = _mm_cvttpd_epi32(rt);
249 vfeps = _mm_frcz_pd(rt);
251 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
253 twovfeps = _mm_add_pd(vfeps,vfeps);
254 vfitab = _mm_slli_epi32(vfitab,3);
256 /* REACTION-FIELD ELECTROSTATICS */
257 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
258 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
260 /* CUBIC SPLINE TABLE DISPERSION */
261 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
262 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
263 GMX_MM_TRANSPOSE2_PD(Y,F);
264 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
265 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
266 GMX_MM_TRANSPOSE2_PD(G,H);
267 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
268 VV = _mm_macc_pd(vfeps,Fp,Y);
269 vvdw6 = _mm_mul_pd(c6_00,VV);
270 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
271 fvdw6 = _mm_mul_pd(c6_00,FF);
273 /* CUBIC SPLINE TABLE REPULSION */
274 vfitab = _mm_add_epi32(vfitab,ifour);
275 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
276 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
277 GMX_MM_TRANSPOSE2_PD(Y,F);
278 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
279 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
280 GMX_MM_TRANSPOSE2_PD(G,H);
281 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
282 VV = _mm_macc_pd(vfeps,Fp,Y);
283 vvdw12 = _mm_mul_pd(c12_00,VV);
284 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
285 fvdw12 = _mm_mul_pd(c12_00,FF);
286 vvdw = _mm_add_pd(vvdw12,vvdw6);
287 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
289 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
291 /* Update potential sum for this i atom from the interaction with this j atom. */
292 velec = _mm_and_pd(velec,cutoff_mask);
293 velecsum = _mm_add_pd(velecsum,velec);
294 vvdw = _mm_and_pd(vvdw,cutoff_mask);
295 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
297 fscal = _mm_add_pd(felec,fvdw);
299 fscal = _mm_and_pd(fscal,cutoff_mask);
301 /* Update vectorial force */
302 fix0 = _mm_macc_pd(dx00,fscal,fix0);
303 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
304 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
306 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
307 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
308 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 if (gmx_mm_any_lt(rsq10,rcutoff2))
319 /* Compute parameters for interactions between i and j atoms */
320 qq10 = _mm_mul_pd(iq1,jq0);
322 /* REACTION-FIELD ELECTROSTATICS */
323 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
324 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
326 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velec = _mm_and_pd(velec,cutoff_mask);
330 velecsum = _mm_add_pd(velecsum,velec);
334 fscal = _mm_and_pd(fscal,cutoff_mask);
336 /* Update vectorial force */
337 fix1 = _mm_macc_pd(dx10,fscal,fix1);
338 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
339 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
341 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
342 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
343 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 if (gmx_mm_any_lt(rsq20,rcutoff2))
354 /* Compute parameters for interactions between i and j atoms */
355 qq20 = _mm_mul_pd(iq2,jq0);
357 /* REACTION-FIELD ELECTROSTATICS */
358 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
359 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
361 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm_and_pd(velec,cutoff_mask);
365 velecsum = _mm_add_pd(velecsum,velec);
369 fscal = _mm_and_pd(fscal,cutoff_mask);
371 /* Update vectorial force */
372 fix2 = _mm_macc_pd(dx20,fscal,fix2);
373 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
374 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
376 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
377 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
378 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
382 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
384 /* Inner loop uses 156 flops */
391 j_coord_offsetA = DIM*jnrA;
393 /* load j atom coordinates */
394 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
397 /* Calculate displacement vector */
398 dx00 = _mm_sub_pd(ix0,jx0);
399 dy00 = _mm_sub_pd(iy0,jy0);
400 dz00 = _mm_sub_pd(iz0,jz0);
401 dx10 = _mm_sub_pd(ix1,jx0);
402 dy10 = _mm_sub_pd(iy1,jy0);
403 dz10 = _mm_sub_pd(iz1,jz0);
404 dx20 = _mm_sub_pd(ix2,jx0);
405 dy20 = _mm_sub_pd(iy2,jy0);
406 dz20 = _mm_sub_pd(iz2,jz0);
408 /* Calculate squared distance and things based on it */
409 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
410 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
411 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
413 rinv00 = gmx_mm_invsqrt_pd(rsq00);
414 rinv10 = gmx_mm_invsqrt_pd(rsq10);
415 rinv20 = gmx_mm_invsqrt_pd(rsq20);
417 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
418 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
419 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
421 /* Load parameters for j particles */
422 jq0 = _mm_load_sd(charge+jnrA+0);
423 vdwjidx0A = 2*vdwtype[jnrA+0];
425 fjx0 = _mm_setzero_pd();
426 fjy0 = _mm_setzero_pd();
427 fjz0 = _mm_setzero_pd();
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 if (gmx_mm_any_lt(rsq00,rcutoff2))
436 r00 = _mm_mul_pd(rsq00,rinv00);
438 /* Compute parameters for interactions between i and j atoms */
439 qq00 = _mm_mul_pd(iq0,jq0);
440 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
442 /* Calculate table index by multiplying r with table scale and truncate to integer */
443 rt = _mm_mul_pd(r00,vftabscale);
444 vfitab = _mm_cvttpd_epi32(rt);
446 vfeps = _mm_frcz_pd(rt);
448 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
450 twovfeps = _mm_add_pd(vfeps,vfeps);
451 vfitab = _mm_slli_epi32(vfitab,3);
453 /* REACTION-FIELD ELECTROSTATICS */
454 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
455 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
457 /* CUBIC SPLINE TABLE DISPERSION */
458 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
459 F = _mm_setzero_pd();
460 GMX_MM_TRANSPOSE2_PD(Y,F);
461 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
462 H = _mm_setzero_pd();
463 GMX_MM_TRANSPOSE2_PD(G,H);
464 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
465 VV = _mm_macc_pd(vfeps,Fp,Y);
466 vvdw6 = _mm_mul_pd(c6_00,VV);
467 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
468 fvdw6 = _mm_mul_pd(c6_00,FF);
470 /* CUBIC SPLINE TABLE REPULSION */
471 vfitab = _mm_add_epi32(vfitab,ifour);
472 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
473 F = _mm_setzero_pd();
474 GMX_MM_TRANSPOSE2_PD(Y,F);
475 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
476 H = _mm_setzero_pd();
477 GMX_MM_TRANSPOSE2_PD(G,H);
478 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
479 VV = _mm_macc_pd(vfeps,Fp,Y);
480 vvdw12 = _mm_mul_pd(c12_00,VV);
481 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
482 fvdw12 = _mm_mul_pd(c12_00,FF);
483 vvdw = _mm_add_pd(vvdw12,vvdw6);
484 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
486 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm_and_pd(velec,cutoff_mask);
490 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
491 velecsum = _mm_add_pd(velecsum,velec);
492 vvdw = _mm_and_pd(vvdw,cutoff_mask);
493 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
494 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
496 fscal = _mm_add_pd(felec,fvdw);
498 fscal = _mm_and_pd(fscal,cutoff_mask);
500 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
502 /* Update vectorial force */
503 fix0 = _mm_macc_pd(dx00,fscal,fix0);
504 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
505 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
507 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
508 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
509 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 if (gmx_mm_any_lt(rsq10,rcutoff2))
520 /* Compute parameters for interactions between i and j atoms */
521 qq10 = _mm_mul_pd(iq1,jq0);
523 /* REACTION-FIELD ELECTROSTATICS */
524 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
525 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
527 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm_and_pd(velec,cutoff_mask);
531 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
532 velecsum = _mm_add_pd(velecsum,velec);
536 fscal = _mm_and_pd(fscal,cutoff_mask);
538 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
540 /* Update vectorial force */
541 fix1 = _mm_macc_pd(dx10,fscal,fix1);
542 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
543 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
545 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
546 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
547 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 if (gmx_mm_any_lt(rsq20,rcutoff2))
558 /* Compute parameters for interactions between i and j atoms */
559 qq20 = _mm_mul_pd(iq2,jq0);
561 /* REACTION-FIELD ELECTROSTATICS */
562 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
563 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
565 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velec = _mm_and_pd(velec,cutoff_mask);
569 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
570 velecsum = _mm_add_pd(velecsum,velec);
574 fscal = _mm_and_pd(fscal,cutoff_mask);
576 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
578 /* Update vectorial force */
579 fix2 = _mm_macc_pd(dx20,fscal,fix2);
580 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
581 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
583 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
584 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
585 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
589 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
591 /* Inner loop uses 156 flops */
594 /* End of innermost loop */
596 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
597 f+i_coord_offset,fshift+i_shift_offset);
600 /* Update potential energies */
601 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
602 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
604 /* Increment number of inner iterations */
605 inneriter += j_index_end - j_index_start;
607 /* Outer loop uses 20 flops */
610 /* Increment number of outer iterations */
613 /* Update outer/inner flops */
615 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*156);
618 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_128_fma_double
619 * Electrostatics interaction: ReactionField
620 * VdW interaction: CubicSplineTable
621 * Geometry: Water3-Particle
622 * Calculate force/pot: Force
625 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_128_fma_double
626 (t_nblist * gmx_restrict nlist,
627 rvec * gmx_restrict xx,
628 rvec * gmx_restrict ff,
629 t_forcerec * gmx_restrict fr,
630 t_mdatoms * gmx_restrict mdatoms,
631 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
632 t_nrnb * gmx_restrict nrnb)
634 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
635 * just 0 for non-waters.
636 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
637 * jnr indices corresponding to data put in the four positions in the SIMD register.
639 int i_shift_offset,i_coord_offset,outeriter,inneriter;
640 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
642 int j_coord_offsetA,j_coord_offsetB;
643 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
645 real *shiftvec,*fshift,*x,*f;
646 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
648 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
650 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
652 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
653 int vdwjidx0A,vdwjidx0B;
654 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
655 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
656 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
657 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
658 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
661 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
664 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
665 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
667 __m128i ifour = _mm_set1_epi32(4);
668 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
670 __m128d dummy_mask,cutoff_mask;
671 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
672 __m128d one = _mm_set1_pd(1.0);
673 __m128d two = _mm_set1_pd(2.0);
679 jindex = nlist->jindex;
681 shiftidx = nlist->shift;
683 shiftvec = fr->shift_vec[0];
684 fshift = fr->fshift[0];
685 facel = _mm_set1_pd(fr->epsfac);
686 charge = mdatoms->chargeA;
687 krf = _mm_set1_pd(fr->ic->k_rf);
688 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
689 crf = _mm_set1_pd(fr->ic->c_rf);
690 nvdwtype = fr->ntype;
692 vdwtype = mdatoms->typeA;
694 vftab = kernel_data->table_vdw->data;
695 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
697 /* Setup water-specific parameters */
698 inr = nlist->iinr[0];
699 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
700 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
701 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
702 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
704 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
705 rcutoff_scalar = fr->rcoulomb;
706 rcutoff = _mm_set1_pd(rcutoff_scalar);
707 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
709 /* Avoid stupid compiler warnings */
717 /* Start outer loop over neighborlists */
718 for(iidx=0; iidx<nri; iidx++)
720 /* Load shift vector for this list */
721 i_shift_offset = DIM*shiftidx[iidx];
723 /* Load limits for loop over neighbors */
724 j_index_start = jindex[iidx];
725 j_index_end = jindex[iidx+1];
727 /* Get outer coordinate index */
729 i_coord_offset = DIM*inr;
731 /* Load i particle coords and add shift vector */
732 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
733 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
735 fix0 = _mm_setzero_pd();
736 fiy0 = _mm_setzero_pd();
737 fiz0 = _mm_setzero_pd();
738 fix1 = _mm_setzero_pd();
739 fiy1 = _mm_setzero_pd();
740 fiz1 = _mm_setzero_pd();
741 fix2 = _mm_setzero_pd();
742 fiy2 = _mm_setzero_pd();
743 fiz2 = _mm_setzero_pd();
745 /* Start inner kernel loop */
746 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
749 /* Get j neighbor index, and coordinate index */
752 j_coord_offsetA = DIM*jnrA;
753 j_coord_offsetB = DIM*jnrB;
755 /* load j atom coordinates */
756 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
759 /* Calculate displacement vector */
760 dx00 = _mm_sub_pd(ix0,jx0);
761 dy00 = _mm_sub_pd(iy0,jy0);
762 dz00 = _mm_sub_pd(iz0,jz0);
763 dx10 = _mm_sub_pd(ix1,jx0);
764 dy10 = _mm_sub_pd(iy1,jy0);
765 dz10 = _mm_sub_pd(iz1,jz0);
766 dx20 = _mm_sub_pd(ix2,jx0);
767 dy20 = _mm_sub_pd(iy2,jy0);
768 dz20 = _mm_sub_pd(iz2,jz0);
770 /* Calculate squared distance and things based on it */
771 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
772 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
773 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
775 rinv00 = gmx_mm_invsqrt_pd(rsq00);
776 rinv10 = gmx_mm_invsqrt_pd(rsq10);
777 rinv20 = gmx_mm_invsqrt_pd(rsq20);
779 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
780 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
781 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
783 /* Load parameters for j particles */
784 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
785 vdwjidx0A = 2*vdwtype[jnrA+0];
786 vdwjidx0B = 2*vdwtype[jnrB+0];
788 fjx0 = _mm_setzero_pd();
789 fjy0 = _mm_setzero_pd();
790 fjz0 = _mm_setzero_pd();
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
796 if (gmx_mm_any_lt(rsq00,rcutoff2))
799 r00 = _mm_mul_pd(rsq00,rinv00);
801 /* Compute parameters for interactions between i and j atoms */
802 qq00 = _mm_mul_pd(iq0,jq0);
803 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
804 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
806 /* Calculate table index by multiplying r with table scale and truncate to integer */
807 rt = _mm_mul_pd(r00,vftabscale);
808 vfitab = _mm_cvttpd_epi32(rt);
810 vfeps = _mm_frcz_pd(rt);
812 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
814 twovfeps = _mm_add_pd(vfeps,vfeps);
815 vfitab = _mm_slli_epi32(vfitab,3);
817 /* REACTION-FIELD ELECTROSTATICS */
818 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
820 /* CUBIC SPLINE TABLE DISPERSION */
821 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
822 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
823 GMX_MM_TRANSPOSE2_PD(Y,F);
824 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
825 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
826 GMX_MM_TRANSPOSE2_PD(G,H);
827 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
828 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
829 fvdw6 = _mm_mul_pd(c6_00,FF);
831 /* CUBIC SPLINE TABLE REPULSION */
832 vfitab = _mm_add_epi32(vfitab,ifour);
833 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
834 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
835 GMX_MM_TRANSPOSE2_PD(Y,F);
836 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
837 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
838 GMX_MM_TRANSPOSE2_PD(G,H);
839 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
840 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
841 fvdw12 = _mm_mul_pd(c12_00,FF);
842 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
844 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
846 fscal = _mm_add_pd(felec,fvdw);
848 fscal = _mm_and_pd(fscal,cutoff_mask);
850 /* Update vectorial force */
851 fix0 = _mm_macc_pd(dx00,fscal,fix0);
852 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
853 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
855 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
856 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
857 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 if (gmx_mm_any_lt(rsq10,rcutoff2))
868 /* Compute parameters for interactions between i and j atoms */
869 qq10 = _mm_mul_pd(iq1,jq0);
871 /* REACTION-FIELD ELECTROSTATICS */
872 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
874 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
878 fscal = _mm_and_pd(fscal,cutoff_mask);
880 /* Update vectorial force */
881 fix1 = _mm_macc_pd(dx10,fscal,fix1);
882 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
883 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
885 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
886 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
887 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 if (gmx_mm_any_lt(rsq20,rcutoff2))
898 /* Compute parameters for interactions between i and j atoms */
899 qq20 = _mm_mul_pd(iq2,jq0);
901 /* REACTION-FIELD ELECTROSTATICS */
902 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
904 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
908 fscal = _mm_and_pd(fscal,cutoff_mask);
910 /* Update vectorial force */
911 fix2 = _mm_macc_pd(dx20,fscal,fix2);
912 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
913 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
915 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
916 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
917 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
921 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
923 /* Inner loop uses 129 flops */
930 j_coord_offsetA = DIM*jnrA;
932 /* load j atom coordinates */
933 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
936 /* Calculate displacement vector */
937 dx00 = _mm_sub_pd(ix0,jx0);
938 dy00 = _mm_sub_pd(iy0,jy0);
939 dz00 = _mm_sub_pd(iz0,jz0);
940 dx10 = _mm_sub_pd(ix1,jx0);
941 dy10 = _mm_sub_pd(iy1,jy0);
942 dz10 = _mm_sub_pd(iz1,jz0);
943 dx20 = _mm_sub_pd(ix2,jx0);
944 dy20 = _mm_sub_pd(iy2,jy0);
945 dz20 = _mm_sub_pd(iz2,jz0);
947 /* Calculate squared distance and things based on it */
948 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
949 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
950 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
952 rinv00 = gmx_mm_invsqrt_pd(rsq00);
953 rinv10 = gmx_mm_invsqrt_pd(rsq10);
954 rinv20 = gmx_mm_invsqrt_pd(rsq20);
956 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
957 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
958 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
960 /* Load parameters for j particles */
961 jq0 = _mm_load_sd(charge+jnrA+0);
962 vdwjidx0A = 2*vdwtype[jnrA+0];
964 fjx0 = _mm_setzero_pd();
965 fjy0 = _mm_setzero_pd();
966 fjz0 = _mm_setzero_pd();
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 if (gmx_mm_any_lt(rsq00,rcutoff2))
975 r00 = _mm_mul_pd(rsq00,rinv00);
977 /* Compute parameters for interactions between i and j atoms */
978 qq00 = _mm_mul_pd(iq0,jq0);
979 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
981 /* Calculate table index by multiplying r with table scale and truncate to integer */
982 rt = _mm_mul_pd(r00,vftabscale);
983 vfitab = _mm_cvttpd_epi32(rt);
985 vfeps = _mm_frcz_pd(rt);
987 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
989 twovfeps = _mm_add_pd(vfeps,vfeps);
990 vfitab = _mm_slli_epi32(vfitab,3);
992 /* REACTION-FIELD ELECTROSTATICS */
993 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
995 /* CUBIC SPLINE TABLE DISPERSION */
996 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
997 F = _mm_setzero_pd();
998 GMX_MM_TRANSPOSE2_PD(Y,F);
999 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1000 H = _mm_setzero_pd();
1001 GMX_MM_TRANSPOSE2_PD(G,H);
1002 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1003 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1004 fvdw6 = _mm_mul_pd(c6_00,FF);
1006 /* CUBIC SPLINE TABLE REPULSION */
1007 vfitab = _mm_add_epi32(vfitab,ifour);
1008 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1009 F = _mm_setzero_pd();
1010 GMX_MM_TRANSPOSE2_PD(Y,F);
1011 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1012 H = _mm_setzero_pd();
1013 GMX_MM_TRANSPOSE2_PD(G,H);
1014 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1015 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1016 fvdw12 = _mm_mul_pd(c12_00,FF);
1017 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1019 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1021 fscal = _mm_add_pd(felec,fvdw);
1023 fscal = _mm_and_pd(fscal,cutoff_mask);
1025 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1027 /* Update vectorial force */
1028 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1029 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1030 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1032 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1033 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1034 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 if (gmx_mm_any_lt(rsq10,rcutoff2))
1045 /* Compute parameters for interactions between i and j atoms */
1046 qq10 = _mm_mul_pd(iq1,jq0);
1048 /* REACTION-FIELD ELECTROSTATICS */
1049 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1051 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1055 fscal = _mm_and_pd(fscal,cutoff_mask);
1057 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1059 /* Update vectorial force */
1060 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1061 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1062 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1064 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1065 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1066 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 if (gmx_mm_any_lt(rsq20,rcutoff2))
1077 /* Compute parameters for interactions between i and j atoms */
1078 qq20 = _mm_mul_pd(iq2,jq0);
1080 /* REACTION-FIELD ELECTROSTATICS */
1081 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1083 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1087 fscal = _mm_and_pd(fscal,cutoff_mask);
1089 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1091 /* Update vectorial force */
1092 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1093 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1094 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1096 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1097 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1098 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1102 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1104 /* Inner loop uses 129 flops */
1107 /* End of innermost loop */
1109 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1110 f+i_coord_offset,fshift+i_shift_offset);
1112 /* Increment number of inner iterations */
1113 inneriter += j_index_end - j_index_start;
1115 /* Outer loop uses 18 flops */
1118 /* Increment number of outer iterations */
1121 /* Update outer/inner flops */
1123 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*129);