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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 "types/simple.h"
46 #include "gromacs/math/vec.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_ElecRF_VdwCSTab_GeomW4P1_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
108 __m128d dummy_mask,cutoff_mask;
109 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
110 __m128d one = _mm_set1_pd(1.0);
111 __m128d two = _mm_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 krf = _mm_set1_pd(fr->ic->k_rf);
126 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
127 crf = _mm_set1_pd(fr->ic->c_rf);
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_vdw->data;
133 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
138 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
139 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 /* Avoid stupid compiler warnings */
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
166 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
168 fix0 = _mm_setzero_pd();
169 fiy0 = _mm_setzero_pd();
170 fiz0 = _mm_setzero_pd();
171 fix1 = _mm_setzero_pd();
172 fiy1 = _mm_setzero_pd();
173 fiz1 = _mm_setzero_pd();
174 fix2 = _mm_setzero_pd();
175 fiy2 = _mm_setzero_pd();
176 fiz2 = _mm_setzero_pd();
177 fix3 = _mm_setzero_pd();
178 fiy3 = _mm_setzero_pd();
179 fiz3 = _mm_setzero_pd();
181 /* Reset potential sums */
182 velecsum = _mm_setzero_pd();
183 vvdwsum = _mm_setzero_pd();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
189 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
195 /* load j atom coordinates */
196 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 /* Calculate displacement vector */
200 dx00 = _mm_sub_pd(ix0,jx0);
201 dy00 = _mm_sub_pd(iy0,jy0);
202 dz00 = _mm_sub_pd(iz0,jz0);
203 dx10 = _mm_sub_pd(ix1,jx0);
204 dy10 = _mm_sub_pd(iy1,jy0);
205 dz10 = _mm_sub_pd(iz1,jz0);
206 dx20 = _mm_sub_pd(ix2,jx0);
207 dy20 = _mm_sub_pd(iy2,jy0);
208 dz20 = _mm_sub_pd(iz2,jz0);
209 dx30 = _mm_sub_pd(ix3,jx0);
210 dy30 = _mm_sub_pd(iy3,jy0);
211 dz30 = _mm_sub_pd(iz3,jz0);
213 /* Calculate squared distance and things based on it */
214 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
215 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
216 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
217 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
219 rinv00 = gmx_mm_invsqrt_pd(rsq00);
220 rinv10 = gmx_mm_invsqrt_pd(rsq10);
221 rinv20 = gmx_mm_invsqrt_pd(rsq20);
222 rinv30 = gmx_mm_invsqrt_pd(rsq30);
224 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
225 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
226 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
228 /* Load parameters for j particles */
229 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
233 fjx0 = _mm_setzero_pd();
234 fjy0 = _mm_setzero_pd();
235 fjz0 = _mm_setzero_pd();
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
241 r00 = _mm_mul_pd(rsq00,rinv00);
243 /* Compute parameters for interactions between i and j atoms */
244 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
245 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
247 /* Calculate table index by multiplying r with table scale and truncate to integer */
248 rt = _mm_mul_pd(r00,vftabscale);
249 vfitab = _mm_cvttpd_epi32(rt);
251 vfeps = _mm_frcz_pd(rt);
253 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
255 twovfeps = _mm_add_pd(vfeps,vfeps);
256 vfitab = _mm_slli_epi32(vfitab,3);
258 /* CUBIC SPLINE TABLE DISPERSION */
259 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
260 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
261 GMX_MM_TRANSPOSE2_PD(Y,F);
262 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
263 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
264 GMX_MM_TRANSPOSE2_PD(G,H);
265 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
266 VV = _mm_macc_pd(vfeps,Fp,Y);
267 vvdw6 = _mm_mul_pd(c6_00,VV);
268 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
269 fvdw6 = _mm_mul_pd(c6_00,FF);
271 /* CUBIC SPLINE TABLE REPULSION */
272 vfitab = _mm_add_epi32(vfitab,ifour);
273 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
274 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
275 GMX_MM_TRANSPOSE2_PD(Y,F);
276 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
277 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
278 GMX_MM_TRANSPOSE2_PD(G,H);
279 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
280 VV = _mm_macc_pd(vfeps,Fp,Y);
281 vvdw12 = _mm_mul_pd(c12_00,VV);
282 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
283 fvdw12 = _mm_mul_pd(c12_00,FF);
284 vvdw = _mm_add_pd(vvdw12,vvdw6);
285 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
292 /* Update vectorial force */
293 fix0 = _mm_macc_pd(dx00,fscal,fix0);
294 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
295 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
297 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
298 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
299 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_pd(iq1,jq0);
308 /* REACTION-FIELD ELECTROSTATICS */
309 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
310 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velecsum = _mm_add_pd(velecsum,velec);
317 /* Update vectorial force */
318 fix1 = _mm_macc_pd(dx10,fscal,fix1);
319 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
320 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
322 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
323 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
324 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 /* Compute parameters for interactions between i and j atoms */
331 qq20 = _mm_mul_pd(iq2,jq0);
333 /* REACTION-FIELD ELECTROSTATICS */
334 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
335 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velecsum = _mm_add_pd(velecsum,velec);
342 /* Update vectorial force */
343 fix2 = _mm_macc_pd(dx20,fscal,fix2);
344 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
345 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
347 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
348 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
349 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 /* Compute parameters for interactions between i and j atoms */
356 qq30 = _mm_mul_pd(iq3,jq0);
358 /* REACTION-FIELD ELECTROSTATICS */
359 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
360 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _mm_add_pd(velecsum,velec);
367 /* Update vectorial force */
368 fix3 = _mm_macc_pd(dx30,fscal,fix3);
369 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
370 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
372 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
373 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
374 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
376 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
378 /* Inner loop uses 167 flops */
385 j_coord_offsetA = DIM*jnrA;
387 /* load j atom coordinates */
388 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
391 /* Calculate displacement vector */
392 dx00 = _mm_sub_pd(ix0,jx0);
393 dy00 = _mm_sub_pd(iy0,jy0);
394 dz00 = _mm_sub_pd(iz0,jz0);
395 dx10 = _mm_sub_pd(ix1,jx0);
396 dy10 = _mm_sub_pd(iy1,jy0);
397 dz10 = _mm_sub_pd(iz1,jz0);
398 dx20 = _mm_sub_pd(ix2,jx0);
399 dy20 = _mm_sub_pd(iy2,jy0);
400 dz20 = _mm_sub_pd(iz2,jz0);
401 dx30 = _mm_sub_pd(ix3,jx0);
402 dy30 = _mm_sub_pd(iy3,jy0);
403 dz30 = _mm_sub_pd(iz3,jz0);
405 /* Calculate squared distance and things based on it */
406 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
407 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
408 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
409 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
411 rinv00 = gmx_mm_invsqrt_pd(rsq00);
412 rinv10 = gmx_mm_invsqrt_pd(rsq10);
413 rinv20 = gmx_mm_invsqrt_pd(rsq20);
414 rinv30 = gmx_mm_invsqrt_pd(rsq30);
416 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
417 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
418 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
420 /* Load parameters for j particles */
421 jq0 = _mm_load_sd(charge+jnrA+0);
422 vdwjidx0A = 2*vdwtype[jnrA+0];
424 fjx0 = _mm_setzero_pd();
425 fjy0 = _mm_setzero_pd();
426 fjz0 = _mm_setzero_pd();
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 r00 = _mm_mul_pd(rsq00,rinv00);
434 /* Compute parameters for interactions between i and j atoms */
435 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
437 /* Calculate table index by multiplying r with table scale and truncate to integer */
438 rt = _mm_mul_pd(r00,vftabscale);
439 vfitab = _mm_cvttpd_epi32(rt);
441 vfeps = _mm_frcz_pd(rt);
443 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
445 twovfeps = _mm_add_pd(vfeps,vfeps);
446 vfitab = _mm_slli_epi32(vfitab,3);
448 /* CUBIC SPLINE TABLE DISPERSION */
449 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
450 F = _mm_setzero_pd();
451 GMX_MM_TRANSPOSE2_PD(Y,F);
452 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
453 H = _mm_setzero_pd();
454 GMX_MM_TRANSPOSE2_PD(G,H);
455 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
456 VV = _mm_macc_pd(vfeps,Fp,Y);
457 vvdw6 = _mm_mul_pd(c6_00,VV);
458 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
459 fvdw6 = _mm_mul_pd(c6_00,FF);
461 /* CUBIC SPLINE TABLE REPULSION */
462 vfitab = _mm_add_epi32(vfitab,ifour);
463 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
464 F = _mm_setzero_pd();
465 GMX_MM_TRANSPOSE2_PD(Y,F);
466 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
467 H = _mm_setzero_pd();
468 GMX_MM_TRANSPOSE2_PD(G,H);
469 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
470 VV = _mm_macc_pd(vfeps,Fp,Y);
471 vvdw12 = _mm_mul_pd(c12_00,VV);
472 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
473 fvdw12 = _mm_mul_pd(c12_00,FF);
474 vvdw = _mm_add_pd(vvdw12,vvdw6);
475 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
479 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
483 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
485 /* Update vectorial force */
486 fix0 = _mm_macc_pd(dx00,fscal,fix0);
487 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
488 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
490 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
491 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
492 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 /* Compute parameters for interactions between i and j atoms */
499 qq10 = _mm_mul_pd(iq1,jq0);
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
503 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
507 velecsum = _mm_add_pd(velecsum,velec);
511 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
513 /* Update vectorial force */
514 fix1 = _mm_macc_pd(dx10,fscal,fix1);
515 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
516 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
518 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
519 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
520 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 /* Compute parameters for interactions between i and j atoms */
527 qq20 = _mm_mul_pd(iq2,jq0);
529 /* REACTION-FIELD ELECTROSTATICS */
530 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
531 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
535 velecsum = _mm_add_pd(velecsum,velec);
539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
541 /* Update vectorial force */
542 fix2 = _mm_macc_pd(dx20,fscal,fix2);
543 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
544 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
546 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
547 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
548 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 /* Compute parameters for interactions between i and j atoms */
555 qq30 = _mm_mul_pd(iq3,jq0);
557 /* REACTION-FIELD ELECTROSTATICS */
558 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
559 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
563 velecsum = _mm_add_pd(velecsum,velec);
567 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
569 /* Update vectorial force */
570 fix3 = _mm_macc_pd(dx30,fscal,fix3);
571 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
572 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
574 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
575 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
576 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
578 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
580 /* Inner loop uses 167 flops */
583 /* End of innermost loop */
585 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
586 f+i_coord_offset,fshift+i_shift_offset);
589 /* Update potential energies */
590 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
591 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
593 /* Increment number of inner iterations */
594 inneriter += j_index_end - j_index_start;
596 /* Outer loop uses 26 flops */
599 /* Increment number of outer iterations */
602 /* Update outer/inner flops */
604 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*167);
607 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_128_fma_double
608 * Electrostatics interaction: ReactionField
609 * VdW interaction: CubicSplineTable
610 * Geometry: Water4-Particle
611 * Calculate force/pot: Force
614 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_128_fma_double
615 (t_nblist * gmx_restrict nlist,
616 rvec * gmx_restrict xx,
617 rvec * gmx_restrict ff,
618 t_forcerec * gmx_restrict fr,
619 t_mdatoms * gmx_restrict mdatoms,
620 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
621 t_nrnb * gmx_restrict nrnb)
623 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
624 * just 0 for non-waters.
625 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
626 * jnr indices corresponding to data put in the four positions in the SIMD register.
628 int i_shift_offset,i_coord_offset,outeriter,inneriter;
629 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
631 int j_coord_offsetA,j_coord_offsetB;
632 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
634 real *shiftvec,*fshift,*x,*f;
635 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
637 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
639 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
641 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
643 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
644 int vdwjidx0A,vdwjidx0B;
645 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
646 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
647 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
648 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
649 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
650 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
653 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
656 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
657 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
659 __m128i ifour = _mm_set1_epi32(4);
660 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
662 __m128d dummy_mask,cutoff_mask;
663 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
664 __m128d one = _mm_set1_pd(1.0);
665 __m128d two = _mm_set1_pd(2.0);
671 jindex = nlist->jindex;
673 shiftidx = nlist->shift;
675 shiftvec = fr->shift_vec[0];
676 fshift = fr->fshift[0];
677 facel = _mm_set1_pd(fr->epsfac);
678 charge = mdatoms->chargeA;
679 krf = _mm_set1_pd(fr->ic->k_rf);
680 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
681 crf = _mm_set1_pd(fr->ic->c_rf);
682 nvdwtype = fr->ntype;
684 vdwtype = mdatoms->typeA;
686 vftab = kernel_data->table_vdw->data;
687 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
689 /* Setup water-specific parameters */
690 inr = nlist->iinr[0];
691 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
692 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
693 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
694 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
696 /* Avoid stupid compiler warnings */
704 /* Start outer loop over neighborlists */
705 for(iidx=0; iidx<nri; iidx++)
707 /* Load shift vector for this list */
708 i_shift_offset = DIM*shiftidx[iidx];
710 /* Load limits for loop over neighbors */
711 j_index_start = jindex[iidx];
712 j_index_end = jindex[iidx+1];
714 /* Get outer coordinate index */
716 i_coord_offset = DIM*inr;
718 /* Load i particle coords and add shift vector */
719 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
720 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
722 fix0 = _mm_setzero_pd();
723 fiy0 = _mm_setzero_pd();
724 fiz0 = _mm_setzero_pd();
725 fix1 = _mm_setzero_pd();
726 fiy1 = _mm_setzero_pd();
727 fiz1 = _mm_setzero_pd();
728 fix2 = _mm_setzero_pd();
729 fiy2 = _mm_setzero_pd();
730 fiz2 = _mm_setzero_pd();
731 fix3 = _mm_setzero_pd();
732 fiy3 = _mm_setzero_pd();
733 fiz3 = _mm_setzero_pd();
735 /* Start inner kernel loop */
736 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
739 /* Get j neighbor index, and coordinate index */
742 j_coord_offsetA = DIM*jnrA;
743 j_coord_offsetB = DIM*jnrB;
745 /* load j atom coordinates */
746 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
749 /* Calculate displacement vector */
750 dx00 = _mm_sub_pd(ix0,jx0);
751 dy00 = _mm_sub_pd(iy0,jy0);
752 dz00 = _mm_sub_pd(iz0,jz0);
753 dx10 = _mm_sub_pd(ix1,jx0);
754 dy10 = _mm_sub_pd(iy1,jy0);
755 dz10 = _mm_sub_pd(iz1,jz0);
756 dx20 = _mm_sub_pd(ix2,jx0);
757 dy20 = _mm_sub_pd(iy2,jy0);
758 dz20 = _mm_sub_pd(iz2,jz0);
759 dx30 = _mm_sub_pd(ix3,jx0);
760 dy30 = _mm_sub_pd(iy3,jy0);
761 dz30 = _mm_sub_pd(iz3,jz0);
763 /* Calculate squared distance and things based on it */
764 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
765 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
766 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
767 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
769 rinv00 = gmx_mm_invsqrt_pd(rsq00);
770 rinv10 = gmx_mm_invsqrt_pd(rsq10);
771 rinv20 = gmx_mm_invsqrt_pd(rsq20);
772 rinv30 = gmx_mm_invsqrt_pd(rsq30);
774 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
775 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
776 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
778 /* Load parameters for j particles */
779 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
780 vdwjidx0A = 2*vdwtype[jnrA+0];
781 vdwjidx0B = 2*vdwtype[jnrB+0];
783 fjx0 = _mm_setzero_pd();
784 fjy0 = _mm_setzero_pd();
785 fjz0 = _mm_setzero_pd();
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 r00 = _mm_mul_pd(rsq00,rinv00);
793 /* Compute parameters for interactions between i and j atoms */
794 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
795 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
797 /* Calculate table index by multiplying r with table scale and truncate to integer */
798 rt = _mm_mul_pd(r00,vftabscale);
799 vfitab = _mm_cvttpd_epi32(rt);
801 vfeps = _mm_frcz_pd(rt);
803 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
805 twovfeps = _mm_add_pd(vfeps,vfeps);
806 vfitab = _mm_slli_epi32(vfitab,3);
808 /* CUBIC SPLINE TABLE DISPERSION */
809 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
810 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
811 GMX_MM_TRANSPOSE2_PD(Y,F);
812 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
813 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
814 GMX_MM_TRANSPOSE2_PD(G,H);
815 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
816 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
817 fvdw6 = _mm_mul_pd(c6_00,FF);
819 /* CUBIC SPLINE TABLE REPULSION */
820 vfitab = _mm_add_epi32(vfitab,ifour);
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 fvdw12 = _mm_mul_pd(c12_00,FF);
830 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
834 /* Update vectorial force */
835 fix0 = _mm_macc_pd(dx00,fscal,fix0);
836 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
837 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
839 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
840 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
841 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 /* Compute parameters for interactions between i and j atoms */
848 qq10 = _mm_mul_pd(iq1,jq0);
850 /* REACTION-FIELD ELECTROSTATICS */
851 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
855 /* Update vectorial force */
856 fix1 = _mm_macc_pd(dx10,fscal,fix1);
857 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
858 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
860 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
861 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
862 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 /* Compute parameters for interactions between i and j atoms */
869 qq20 = _mm_mul_pd(iq2,jq0);
871 /* REACTION-FIELD ELECTROSTATICS */
872 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
876 /* Update vectorial force */
877 fix2 = _mm_macc_pd(dx20,fscal,fix2);
878 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
879 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
881 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
882 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
883 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 /* Compute parameters for interactions between i and j atoms */
890 qq30 = _mm_mul_pd(iq3,jq0);
892 /* REACTION-FIELD ELECTROSTATICS */
893 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
897 /* Update vectorial force */
898 fix3 = _mm_macc_pd(dx30,fscal,fix3);
899 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
900 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
902 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
903 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
904 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
906 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
908 /* Inner loop uses 144 flops */
915 j_coord_offsetA = DIM*jnrA;
917 /* load j atom coordinates */
918 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
921 /* Calculate displacement vector */
922 dx00 = _mm_sub_pd(ix0,jx0);
923 dy00 = _mm_sub_pd(iy0,jy0);
924 dz00 = _mm_sub_pd(iz0,jz0);
925 dx10 = _mm_sub_pd(ix1,jx0);
926 dy10 = _mm_sub_pd(iy1,jy0);
927 dz10 = _mm_sub_pd(iz1,jz0);
928 dx20 = _mm_sub_pd(ix2,jx0);
929 dy20 = _mm_sub_pd(iy2,jy0);
930 dz20 = _mm_sub_pd(iz2,jz0);
931 dx30 = _mm_sub_pd(ix3,jx0);
932 dy30 = _mm_sub_pd(iy3,jy0);
933 dz30 = _mm_sub_pd(iz3,jz0);
935 /* Calculate squared distance and things based on it */
936 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
937 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
938 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
939 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
941 rinv00 = gmx_mm_invsqrt_pd(rsq00);
942 rinv10 = gmx_mm_invsqrt_pd(rsq10);
943 rinv20 = gmx_mm_invsqrt_pd(rsq20);
944 rinv30 = gmx_mm_invsqrt_pd(rsq30);
946 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
947 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
948 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
950 /* Load parameters for j particles */
951 jq0 = _mm_load_sd(charge+jnrA+0);
952 vdwjidx0A = 2*vdwtype[jnrA+0];
954 fjx0 = _mm_setzero_pd();
955 fjy0 = _mm_setzero_pd();
956 fjz0 = _mm_setzero_pd();
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 r00 = _mm_mul_pd(rsq00,rinv00);
964 /* Compute parameters for interactions between i and j atoms */
965 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
967 /* Calculate table index by multiplying r with table scale and truncate to integer */
968 rt = _mm_mul_pd(r00,vftabscale);
969 vfitab = _mm_cvttpd_epi32(rt);
971 vfeps = _mm_frcz_pd(rt);
973 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
975 twovfeps = _mm_add_pd(vfeps,vfeps);
976 vfitab = _mm_slli_epi32(vfitab,3);
978 /* CUBIC SPLINE TABLE DISPERSION */
979 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
980 F = _mm_setzero_pd();
981 GMX_MM_TRANSPOSE2_PD(Y,F);
982 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
983 H = _mm_setzero_pd();
984 GMX_MM_TRANSPOSE2_PD(G,H);
985 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
986 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
987 fvdw6 = _mm_mul_pd(c6_00,FF);
989 /* CUBIC SPLINE TABLE REPULSION */
990 vfitab = _mm_add_epi32(vfitab,ifour);
991 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
992 F = _mm_setzero_pd();
993 GMX_MM_TRANSPOSE2_PD(Y,F);
994 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
995 H = _mm_setzero_pd();
996 GMX_MM_TRANSPOSE2_PD(G,H);
997 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
998 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
999 fvdw12 = _mm_mul_pd(c12_00,FF);
1000 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1004 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1006 /* Update vectorial force */
1007 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1008 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1009 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1011 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1012 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1013 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1015 /**************************
1016 * CALCULATE INTERACTIONS *
1017 **************************/
1019 /* Compute parameters for interactions between i and j atoms */
1020 qq10 = _mm_mul_pd(iq1,jq0);
1022 /* REACTION-FIELD ELECTROSTATICS */
1023 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1027 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1029 /* Update vectorial force */
1030 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1031 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1032 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1034 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1035 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1036 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 /* Compute parameters for interactions between i and j atoms */
1043 qq20 = _mm_mul_pd(iq2,jq0);
1045 /* REACTION-FIELD ELECTROSTATICS */
1046 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1050 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1052 /* Update vectorial force */
1053 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1054 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1055 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1057 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1058 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1059 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 /* Compute parameters for interactions between i and j atoms */
1066 qq30 = _mm_mul_pd(iq3,jq0);
1068 /* REACTION-FIELD ELECTROSTATICS */
1069 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
1073 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1075 /* Update vectorial force */
1076 fix3 = _mm_macc_pd(dx30,fscal,fix3);
1077 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
1078 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
1080 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
1081 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
1082 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
1084 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1086 /* Inner loop uses 144 flops */
1089 /* End of innermost loop */
1091 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1092 f+i_coord_offset,fshift+i_shift_offset);
1094 /* Increment number of inner iterations */
1095 inneriter += j_index_end - j_index_start;
1097 /* Outer loop uses 24 flops */
1100 /* Increment number of outer iterations */
1103 /* Update outer/inner flops */
1105 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*144);