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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_128_fma_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_avx_128_fma_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_avx_128_fma_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
97 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
99 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 __m128d dummy_mask,cutoff_mask;
102 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
103 __m128d one = _mm_set1_pd(1.0);
104 __m128d two = _mm_set1_pd(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm_set1_pd(fr->ic->epsfac);
117 charge = mdatoms->chargeA;
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
123 ewtab = fr->ic->tabq_coul_FDV0;
124 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
125 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134 /* Avoid stupid compiler warnings */
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
160 fix0 = _mm_setzero_pd();
161 fiy0 = _mm_setzero_pd();
162 fiz0 = _mm_setzero_pd();
163 fix1 = _mm_setzero_pd();
164 fiy1 = _mm_setzero_pd();
165 fiz1 = _mm_setzero_pd();
166 fix2 = _mm_setzero_pd();
167 fiy2 = _mm_setzero_pd();
168 fiz2 = _mm_setzero_pd();
170 /* Reset potential sums */
171 velecsum = _mm_setzero_pd();
172 vvdwsum = _mm_setzero_pd();
174 /* Start inner kernel loop */
175 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
178 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
184 /* load j atom coordinates */
185 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
188 /* Calculate displacement vector */
189 dx00 = _mm_sub_pd(ix0,jx0);
190 dy00 = _mm_sub_pd(iy0,jy0);
191 dz00 = _mm_sub_pd(iz0,jz0);
192 dx10 = _mm_sub_pd(ix1,jx0);
193 dy10 = _mm_sub_pd(iy1,jy0);
194 dz10 = _mm_sub_pd(iz1,jz0);
195 dx20 = _mm_sub_pd(ix2,jx0);
196 dy20 = _mm_sub_pd(iy2,jy0);
197 dz20 = _mm_sub_pd(iz2,jz0);
199 /* Calculate squared distance and things based on it */
200 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
201 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
202 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
204 rinv00 = avx128fma_invsqrt_d(rsq00);
205 rinv10 = avx128fma_invsqrt_d(rsq10);
206 rinv20 = avx128fma_invsqrt_d(rsq20);
208 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
209 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
210 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
212 /* Load parameters for j particles */
213 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
214 vdwjidx0A = 2*vdwtype[jnrA+0];
215 vdwjidx0B = 2*vdwtype[jnrB+0];
217 fjx0 = _mm_setzero_pd();
218 fjy0 = _mm_setzero_pd();
219 fjz0 = _mm_setzero_pd();
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 r00 = _mm_mul_pd(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm_mul_pd(iq0,jq0);
229 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
230 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
232 /* EWALD ELECTROSTATICS */
234 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
235 ewrt = _mm_mul_pd(r00,ewtabscale);
236 ewitab = _mm_cvttpd_epi32(ewrt);
238 eweps = _mm_frcz_pd(ewrt);
240 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
242 twoeweps = _mm_add_pd(eweps,eweps);
243 ewitab = _mm_slli_epi32(ewitab,2);
244 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
245 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
246 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
247 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
248 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
249 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
250 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
251 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
252 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
253 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
255 /* LENNARD-JONES DISPERSION/REPULSION */
257 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
258 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
259 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
260 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
261 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
263 /* Update potential sum for this i atom from the interaction with this j atom. */
264 velecsum = _mm_add_pd(velecsum,velec);
265 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
267 fscal = _mm_add_pd(felec,fvdw);
269 /* Update vectorial force */
270 fix0 = _mm_macc_pd(dx00,fscal,fix0);
271 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
272 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
274 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
275 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
276 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 r10 = _mm_mul_pd(rsq10,rinv10);
284 /* Compute parameters for interactions between i and j atoms */
285 qq10 = _mm_mul_pd(iq1,jq0);
287 /* EWALD ELECTROSTATICS */
289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
290 ewrt = _mm_mul_pd(r10,ewtabscale);
291 ewitab = _mm_cvttpd_epi32(ewrt);
293 eweps = _mm_frcz_pd(ewrt);
295 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
297 twoeweps = _mm_add_pd(eweps,eweps);
298 ewitab = _mm_slli_epi32(ewitab,2);
299 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
300 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
301 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
302 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
303 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
304 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
305 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
306 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
307 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
308 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_pd(velecsum,velec);
315 /* Update vectorial force */
316 fix1 = _mm_macc_pd(dx10,fscal,fix1);
317 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
318 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
320 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
321 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
322 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 r20 = _mm_mul_pd(rsq20,rinv20);
330 /* Compute parameters for interactions between i and j atoms */
331 qq20 = _mm_mul_pd(iq2,jq0);
333 /* EWALD ELECTROSTATICS */
335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
336 ewrt = _mm_mul_pd(r20,ewtabscale);
337 ewitab = _mm_cvttpd_epi32(ewrt);
339 eweps = _mm_frcz_pd(ewrt);
341 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
343 twoeweps = _mm_add_pd(eweps,eweps);
344 ewitab = _mm_slli_epi32(ewitab,2);
345 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
346 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
347 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
348 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
349 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
350 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
351 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
352 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
353 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
354 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velecsum = _mm_add_pd(velecsum,velec);
361 /* Update vectorial force */
362 fix2 = _mm_macc_pd(dx20,fscal,fix2);
363 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
364 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
366 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
367 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
368 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
370 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
372 /* Inner loop uses 147 flops */
379 j_coord_offsetA = DIM*jnrA;
381 /* load j atom coordinates */
382 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
385 /* Calculate displacement vector */
386 dx00 = _mm_sub_pd(ix0,jx0);
387 dy00 = _mm_sub_pd(iy0,jy0);
388 dz00 = _mm_sub_pd(iz0,jz0);
389 dx10 = _mm_sub_pd(ix1,jx0);
390 dy10 = _mm_sub_pd(iy1,jy0);
391 dz10 = _mm_sub_pd(iz1,jz0);
392 dx20 = _mm_sub_pd(ix2,jx0);
393 dy20 = _mm_sub_pd(iy2,jy0);
394 dz20 = _mm_sub_pd(iz2,jz0);
396 /* Calculate squared distance and things based on it */
397 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
398 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
399 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
401 rinv00 = avx128fma_invsqrt_d(rsq00);
402 rinv10 = avx128fma_invsqrt_d(rsq10);
403 rinv20 = avx128fma_invsqrt_d(rsq20);
405 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
406 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
407 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
409 /* Load parameters for j particles */
410 jq0 = _mm_load_sd(charge+jnrA+0);
411 vdwjidx0A = 2*vdwtype[jnrA+0];
413 fjx0 = _mm_setzero_pd();
414 fjy0 = _mm_setzero_pd();
415 fjz0 = _mm_setzero_pd();
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 r00 = _mm_mul_pd(rsq00,rinv00);
423 /* Compute parameters for interactions between i and j atoms */
424 qq00 = _mm_mul_pd(iq0,jq0);
425 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
427 /* EWALD ELECTROSTATICS */
429 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
430 ewrt = _mm_mul_pd(r00,ewtabscale);
431 ewitab = _mm_cvttpd_epi32(ewrt);
433 eweps = _mm_frcz_pd(ewrt);
435 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
437 twoeweps = _mm_add_pd(eweps,eweps);
438 ewitab = _mm_slli_epi32(ewitab,2);
439 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
440 ewtabD = _mm_setzero_pd();
441 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
442 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
443 ewtabFn = _mm_setzero_pd();
444 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
445 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
446 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
447 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
448 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
450 /* LENNARD-JONES DISPERSION/REPULSION */
452 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
453 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
454 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
455 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
456 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
460 velecsum = _mm_add_pd(velecsum,velec);
461 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
462 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
464 fscal = _mm_add_pd(felec,fvdw);
466 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
468 /* Update vectorial force */
469 fix0 = _mm_macc_pd(dx00,fscal,fix0);
470 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
471 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
473 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
474 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
475 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 r10 = _mm_mul_pd(rsq10,rinv10);
483 /* Compute parameters for interactions between i and j atoms */
484 qq10 = _mm_mul_pd(iq1,jq0);
486 /* EWALD ELECTROSTATICS */
488 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
489 ewrt = _mm_mul_pd(r10,ewtabscale);
490 ewitab = _mm_cvttpd_epi32(ewrt);
492 eweps = _mm_frcz_pd(ewrt);
494 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
496 twoeweps = _mm_add_pd(eweps,eweps);
497 ewitab = _mm_slli_epi32(ewitab,2);
498 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
499 ewtabD = _mm_setzero_pd();
500 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
501 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
502 ewtabFn = _mm_setzero_pd();
503 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
504 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
505 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
506 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
507 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
511 velecsum = _mm_add_pd(velecsum,velec);
515 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
517 /* Update vectorial force */
518 fix1 = _mm_macc_pd(dx10,fscal,fix1);
519 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
520 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
522 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
523 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
524 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 r20 = _mm_mul_pd(rsq20,rinv20);
532 /* Compute parameters for interactions between i and j atoms */
533 qq20 = _mm_mul_pd(iq2,jq0);
535 /* EWALD ELECTROSTATICS */
537 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
538 ewrt = _mm_mul_pd(r20,ewtabscale);
539 ewitab = _mm_cvttpd_epi32(ewrt);
541 eweps = _mm_frcz_pd(ewrt);
543 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
545 twoeweps = _mm_add_pd(eweps,eweps);
546 ewitab = _mm_slli_epi32(ewitab,2);
547 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
548 ewtabD = _mm_setzero_pd();
549 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
550 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
551 ewtabFn = _mm_setzero_pd();
552 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
553 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
554 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
555 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
556 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
560 velecsum = _mm_add_pd(velecsum,velec);
564 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
566 /* Update vectorial force */
567 fix2 = _mm_macc_pd(dx20,fscal,fix2);
568 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
569 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
571 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
572 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
573 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
575 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
577 /* Inner loop uses 147 flops */
580 /* End of innermost loop */
582 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
583 f+i_coord_offset,fshift+i_shift_offset);
586 /* Update potential energies */
587 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
588 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
590 /* Increment number of inner iterations */
591 inneriter += j_index_end - j_index_start;
593 /* Outer loop uses 20 flops */
596 /* Increment number of outer iterations */
599 /* Update outer/inner flops */
601 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*147);
604 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_128_fma_double
605 * Electrostatics interaction: Ewald
606 * VdW interaction: LennardJones
607 * Geometry: Water3-Particle
608 * Calculate force/pot: Force
611 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_128_fma_double
612 (t_nblist * gmx_restrict nlist,
613 rvec * gmx_restrict xx,
614 rvec * gmx_restrict ff,
615 struct t_forcerec * gmx_restrict fr,
616 t_mdatoms * gmx_restrict mdatoms,
617 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
618 t_nrnb * gmx_restrict nrnb)
620 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
621 * just 0 for non-waters.
622 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
623 * jnr indices corresponding to data put in the four positions in the SIMD register.
625 int i_shift_offset,i_coord_offset,outeriter,inneriter;
626 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
628 int j_coord_offsetA,j_coord_offsetB;
629 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
631 real *shiftvec,*fshift,*x,*f;
632 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
634 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
636 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
638 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
639 int vdwjidx0A,vdwjidx0B;
640 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
641 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
642 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
643 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
644 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
647 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
650 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
651 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
653 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
655 __m128d dummy_mask,cutoff_mask;
656 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
657 __m128d one = _mm_set1_pd(1.0);
658 __m128d two = _mm_set1_pd(2.0);
664 jindex = nlist->jindex;
666 shiftidx = nlist->shift;
668 shiftvec = fr->shift_vec[0];
669 fshift = fr->fshift[0];
670 facel = _mm_set1_pd(fr->ic->epsfac);
671 charge = mdatoms->chargeA;
672 nvdwtype = fr->ntype;
674 vdwtype = mdatoms->typeA;
676 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
677 ewtab = fr->ic->tabq_coul_F;
678 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
679 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
681 /* Setup water-specific parameters */
682 inr = nlist->iinr[0];
683 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
684 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
685 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
686 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
688 /* Avoid stupid compiler warnings */
696 /* Start outer loop over neighborlists */
697 for(iidx=0; iidx<nri; iidx++)
699 /* Load shift vector for this list */
700 i_shift_offset = DIM*shiftidx[iidx];
702 /* Load limits for loop over neighbors */
703 j_index_start = jindex[iidx];
704 j_index_end = jindex[iidx+1];
706 /* Get outer coordinate index */
708 i_coord_offset = DIM*inr;
710 /* Load i particle coords and add shift vector */
711 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
712 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
714 fix0 = _mm_setzero_pd();
715 fiy0 = _mm_setzero_pd();
716 fiz0 = _mm_setzero_pd();
717 fix1 = _mm_setzero_pd();
718 fiy1 = _mm_setzero_pd();
719 fiz1 = _mm_setzero_pd();
720 fix2 = _mm_setzero_pd();
721 fiy2 = _mm_setzero_pd();
722 fiz2 = _mm_setzero_pd();
724 /* Start inner kernel loop */
725 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
728 /* Get j neighbor index, and coordinate index */
731 j_coord_offsetA = DIM*jnrA;
732 j_coord_offsetB = DIM*jnrB;
734 /* load j atom coordinates */
735 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
738 /* Calculate displacement vector */
739 dx00 = _mm_sub_pd(ix0,jx0);
740 dy00 = _mm_sub_pd(iy0,jy0);
741 dz00 = _mm_sub_pd(iz0,jz0);
742 dx10 = _mm_sub_pd(ix1,jx0);
743 dy10 = _mm_sub_pd(iy1,jy0);
744 dz10 = _mm_sub_pd(iz1,jz0);
745 dx20 = _mm_sub_pd(ix2,jx0);
746 dy20 = _mm_sub_pd(iy2,jy0);
747 dz20 = _mm_sub_pd(iz2,jz0);
749 /* Calculate squared distance and things based on it */
750 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
751 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
752 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
754 rinv00 = avx128fma_invsqrt_d(rsq00);
755 rinv10 = avx128fma_invsqrt_d(rsq10);
756 rinv20 = avx128fma_invsqrt_d(rsq20);
758 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
759 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
760 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
762 /* Load parameters for j particles */
763 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
764 vdwjidx0A = 2*vdwtype[jnrA+0];
765 vdwjidx0B = 2*vdwtype[jnrB+0];
767 fjx0 = _mm_setzero_pd();
768 fjy0 = _mm_setzero_pd();
769 fjz0 = _mm_setzero_pd();
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
775 r00 = _mm_mul_pd(rsq00,rinv00);
777 /* Compute parameters for interactions between i and j atoms */
778 qq00 = _mm_mul_pd(iq0,jq0);
779 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
780 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
782 /* EWALD ELECTROSTATICS */
784 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
785 ewrt = _mm_mul_pd(r00,ewtabscale);
786 ewitab = _mm_cvttpd_epi32(ewrt);
788 eweps = _mm_frcz_pd(ewrt);
790 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
792 twoeweps = _mm_add_pd(eweps,eweps);
793 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
795 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
796 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
798 /* LENNARD-JONES DISPERSION/REPULSION */
800 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
801 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
803 fscal = _mm_add_pd(felec,fvdw);
805 /* Update vectorial force */
806 fix0 = _mm_macc_pd(dx00,fscal,fix0);
807 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
808 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
810 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
811 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
812 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
818 r10 = _mm_mul_pd(rsq10,rinv10);
820 /* Compute parameters for interactions between i and j atoms */
821 qq10 = _mm_mul_pd(iq1,jq0);
823 /* EWALD ELECTROSTATICS */
825 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
826 ewrt = _mm_mul_pd(r10,ewtabscale);
827 ewitab = _mm_cvttpd_epi32(ewrt);
829 eweps = _mm_frcz_pd(ewrt);
831 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
833 twoeweps = _mm_add_pd(eweps,eweps);
834 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
836 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
837 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
841 /* Update vectorial force */
842 fix1 = _mm_macc_pd(dx10,fscal,fix1);
843 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
844 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
846 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
847 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
848 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 r20 = _mm_mul_pd(rsq20,rinv20);
856 /* Compute parameters for interactions between i and j atoms */
857 qq20 = _mm_mul_pd(iq2,jq0);
859 /* EWALD ELECTROSTATICS */
861 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
862 ewrt = _mm_mul_pd(r20,ewtabscale);
863 ewitab = _mm_cvttpd_epi32(ewrt);
865 eweps = _mm_frcz_pd(ewrt);
867 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
869 twoeweps = _mm_add_pd(eweps,eweps);
870 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
872 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
873 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
877 /* Update vectorial force */
878 fix2 = _mm_macc_pd(dx20,fscal,fix2);
879 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
880 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
882 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
883 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
884 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
886 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
888 /* Inner loop uses 127 flops */
895 j_coord_offsetA = DIM*jnrA;
897 /* load j atom coordinates */
898 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
901 /* Calculate displacement vector */
902 dx00 = _mm_sub_pd(ix0,jx0);
903 dy00 = _mm_sub_pd(iy0,jy0);
904 dz00 = _mm_sub_pd(iz0,jz0);
905 dx10 = _mm_sub_pd(ix1,jx0);
906 dy10 = _mm_sub_pd(iy1,jy0);
907 dz10 = _mm_sub_pd(iz1,jz0);
908 dx20 = _mm_sub_pd(ix2,jx0);
909 dy20 = _mm_sub_pd(iy2,jy0);
910 dz20 = _mm_sub_pd(iz2,jz0);
912 /* Calculate squared distance and things based on it */
913 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
914 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
915 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
917 rinv00 = avx128fma_invsqrt_d(rsq00);
918 rinv10 = avx128fma_invsqrt_d(rsq10);
919 rinv20 = avx128fma_invsqrt_d(rsq20);
921 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
922 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
923 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
925 /* Load parameters for j particles */
926 jq0 = _mm_load_sd(charge+jnrA+0);
927 vdwjidx0A = 2*vdwtype[jnrA+0];
929 fjx0 = _mm_setzero_pd();
930 fjy0 = _mm_setzero_pd();
931 fjz0 = _mm_setzero_pd();
933 /**************************
934 * CALCULATE INTERACTIONS *
935 **************************/
937 r00 = _mm_mul_pd(rsq00,rinv00);
939 /* Compute parameters for interactions between i and j atoms */
940 qq00 = _mm_mul_pd(iq0,jq0);
941 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
943 /* EWALD ELECTROSTATICS */
945 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
946 ewrt = _mm_mul_pd(r00,ewtabscale);
947 ewitab = _mm_cvttpd_epi32(ewrt);
949 eweps = _mm_frcz_pd(ewrt);
951 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
953 twoeweps = _mm_add_pd(eweps,eweps);
954 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
955 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
956 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
958 /* LENNARD-JONES DISPERSION/REPULSION */
960 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
961 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
963 fscal = _mm_add_pd(felec,fvdw);
965 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
967 /* Update vectorial force */
968 fix0 = _mm_macc_pd(dx00,fscal,fix0);
969 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
970 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
972 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
973 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
974 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 r10 = _mm_mul_pd(rsq10,rinv10);
982 /* Compute parameters for interactions between i and j atoms */
983 qq10 = _mm_mul_pd(iq1,jq0);
985 /* EWALD ELECTROSTATICS */
987 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
988 ewrt = _mm_mul_pd(r10,ewtabscale);
989 ewitab = _mm_cvttpd_epi32(ewrt);
991 eweps = _mm_frcz_pd(ewrt);
993 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
995 twoeweps = _mm_add_pd(eweps,eweps);
996 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
997 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
998 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1002 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1004 /* Update vectorial force */
1005 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1006 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1007 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1009 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1010 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1011 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 r20 = _mm_mul_pd(rsq20,rinv20);
1019 /* Compute parameters for interactions between i and j atoms */
1020 qq20 = _mm_mul_pd(iq2,jq0);
1022 /* EWALD ELECTROSTATICS */
1024 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1025 ewrt = _mm_mul_pd(r20,ewtabscale);
1026 ewitab = _mm_cvttpd_epi32(ewrt);
1028 eweps = _mm_frcz_pd(ewrt);
1030 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1032 twoeweps = _mm_add_pd(eweps,eweps);
1033 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1034 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1035 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1039 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1041 /* Update vectorial force */
1042 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1043 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1044 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1046 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1047 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1048 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1050 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1052 /* Inner loop uses 127 flops */
1055 /* End of innermost loop */
1057 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1058 f+i_coord_offset,fshift+i_shift_offset);
1060 /* Increment number of inner iterations */
1061 inneriter += j_index_end - j_index_start;
1063 /* Outer loop uses 18 flops */
1066 /* Increment number of outer iterations */
1069 /* Update outer/inner flops */
1071 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);