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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_ElecEw_VdwLJ_GeomW3P1_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_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 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
126 ewtab = fr->ic->tabq_coul_FDV0;
127 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
128 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
155 /* Get outer coordinate index */
157 i_coord_offset = DIM*inr;
159 /* Load i particle coords and add shift vector */
160 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
161 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
163 fix0 = _mm_setzero_pd();
164 fiy0 = _mm_setzero_pd();
165 fiz0 = _mm_setzero_pd();
166 fix1 = _mm_setzero_pd();
167 fiy1 = _mm_setzero_pd();
168 fiz1 = _mm_setzero_pd();
169 fix2 = _mm_setzero_pd();
170 fiy2 = _mm_setzero_pd();
171 fiz2 = _mm_setzero_pd();
173 /* Reset potential sums */
174 velecsum = _mm_setzero_pd();
175 vvdwsum = _mm_setzero_pd();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
181 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
187 /* load j atom coordinates */
188 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
191 /* Calculate displacement vector */
192 dx00 = _mm_sub_pd(ix0,jx0);
193 dy00 = _mm_sub_pd(iy0,jy0);
194 dz00 = _mm_sub_pd(iz0,jz0);
195 dx10 = _mm_sub_pd(ix1,jx0);
196 dy10 = _mm_sub_pd(iy1,jy0);
197 dz10 = _mm_sub_pd(iz1,jz0);
198 dx20 = _mm_sub_pd(ix2,jx0);
199 dy20 = _mm_sub_pd(iy2,jy0);
200 dz20 = _mm_sub_pd(iz2,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
204 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
205 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
207 rinv00 = gmx_mm_invsqrt_pd(rsq00);
208 rinv10 = gmx_mm_invsqrt_pd(rsq10);
209 rinv20 = gmx_mm_invsqrt_pd(rsq20);
211 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
212 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
213 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
215 /* Load parameters for j particles */
216 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
217 vdwjidx0A = 2*vdwtype[jnrA+0];
218 vdwjidx0B = 2*vdwtype[jnrB+0];
220 fjx0 = _mm_setzero_pd();
221 fjy0 = _mm_setzero_pd();
222 fjz0 = _mm_setzero_pd();
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 r00 = _mm_mul_pd(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _mm_mul_pd(iq0,jq0);
232 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
233 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
235 /* EWALD ELECTROSTATICS */
237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
238 ewrt = _mm_mul_pd(r00,ewtabscale);
239 ewitab = _mm_cvttpd_epi32(ewrt);
241 eweps = _mm_frcz_pd(ewrt);
243 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
245 twoeweps = _mm_add_pd(eweps,eweps);
246 ewitab = _mm_slli_epi32(ewitab,2);
247 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
248 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
249 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
250 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
251 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
252 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
253 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
254 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
255 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
256 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
258 /* LENNARD-JONES DISPERSION/REPULSION */
260 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
261 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
262 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
263 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
264 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velecsum = _mm_add_pd(velecsum,velec);
268 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
270 fscal = _mm_add_pd(felec,fvdw);
272 /* Update vectorial force */
273 fix0 = _mm_macc_pd(dx00,fscal,fix0);
274 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
275 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
277 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
278 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
279 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 r10 = _mm_mul_pd(rsq10,rinv10);
287 /* Compute parameters for interactions between i and j atoms */
288 qq10 = _mm_mul_pd(iq1,jq0);
290 /* EWALD ELECTROSTATICS */
292 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
293 ewrt = _mm_mul_pd(r10,ewtabscale);
294 ewitab = _mm_cvttpd_epi32(ewrt);
296 eweps = _mm_frcz_pd(ewrt);
298 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
300 twoeweps = _mm_add_pd(eweps,eweps);
301 ewitab = _mm_slli_epi32(ewitab,2);
302 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
303 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
304 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
305 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
306 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
307 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
308 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
309 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
310 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
311 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velecsum = _mm_add_pd(velecsum,velec);
318 /* Update vectorial force */
319 fix1 = _mm_macc_pd(dx10,fscal,fix1);
320 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
321 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
323 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
324 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
325 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 r20 = _mm_mul_pd(rsq20,rinv20);
333 /* Compute parameters for interactions between i and j atoms */
334 qq20 = _mm_mul_pd(iq2,jq0);
336 /* EWALD ELECTROSTATICS */
338 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
339 ewrt = _mm_mul_pd(r20,ewtabscale);
340 ewitab = _mm_cvttpd_epi32(ewrt);
342 eweps = _mm_frcz_pd(ewrt);
344 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
346 twoeweps = _mm_add_pd(eweps,eweps);
347 ewitab = _mm_slli_epi32(ewitab,2);
348 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
349 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
350 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
351 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
352 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
353 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
354 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
355 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
356 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
357 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_pd(velecsum,velec);
364 /* Update vectorial force */
365 fix2 = _mm_macc_pd(dx20,fscal,fix2);
366 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
367 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
369 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
370 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
371 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
373 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
375 /* Inner loop uses 147 flops */
382 j_coord_offsetA = DIM*jnrA;
384 /* load j atom coordinates */
385 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
388 /* Calculate displacement vector */
389 dx00 = _mm_sub_pd(ix0,jx0);
390 dy00 = _mm_sub_pd(iy0,jy0);
391 dz00 = _mm_sub_pd(iz0,jz0);
392 dx10 = _mm_sub_pd(ix1,jx0);
393 dy10 = _mm_sub_pd(iy1,jy0);
394 dz10 = _mm_sub_pd(iz1,jz0);
395 dx20 = _mm_sub_pd(ix2,jx0);
396 dy20 = _mm_sub_pd(iy2,jy0);
397 dz20 = _mm_sub_pd(iz2,jz0);
399 /* Calculate squared distance and things based on it */
400 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
401 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
402 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
404 rinv00 = gmx_mm_invsqrt_pd(rsq00);
405 rinv10 = gmx_mm_invsqrt_pd(rsq10);
406 rinv20 = gmx_mm_invsqrt_pd(rsq20);
408 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
409 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
410 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
412 /* Load parameters for j particles */
413 jq0 = _mm_load_sd(charge+jnrA+0);
414 vdwjidx0A = 2*vdwtype[jnrA+0];
416 fjx0 = _mm_setzero_pd();
417 fjy0 = _mm_setzero_pd();
418 fjz0 = _mm_setzero_pd();
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 r00 = _mm_mul_pd(rsq00,rinv00);
426 /* Compute parameters for interactions between i and j atoms */
427 qq00 = _mm_mul_pd(iq0,jq0);
428 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
430 /* EWALD ELECTROSTATICS */
432 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
433 ewrt = _mm_mul_pd(r00,ewtabscale);
434 ewitab = _mm_cvttpd_epi32(ewrt);
436 eweps = _mm_frcz_pd(ewrt);
438 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
440 twoeweps = _mm_add_pd(eweps,eweps);
441 ewitab = _mm_slli_epi32(ewitab,2);
442 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
443 ewtabD = _mm_setzero_pd();
444 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
445 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
446 ewtabFn = _mm_setzero_pd();
447 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
448 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
449 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
450 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
451 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
453 /* LENNARD-JONES DISPERSION/REPULSION */
455 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
456 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
457 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
458 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
459 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
463 velecsum = _mm_add_pd(velecsum,velec);
464 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
465 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
467 fscal = _mm_add_pd(felec,fvdw);
469 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
471 /* Update vectorial force */
472 fix0 = _mm_macc_pd(dx00,fscal,fix0);
473 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
474 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
476 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
477 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
478 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 r10 = _mm_mul_pd(rsq10,rinv10);
486 /* Compute parameters for interactions between i and j atoms */
487 qq10 = _mm_mul_pd(iq1,jq0);
489 /* EWALD ELECTROSTATICS */
491 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
492 ewrt = _mm_mul_pd(r10,ewtabscale);
493 ewitab = _mm_cvttpd_epi32(ewrt);
495 eweps = _mm_frcz_pd(ewrt);
497 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
499 twoeweps = _mm_add_pd(eweps,eweps);
500 ewitab = _mm_slli_epi32(ewitab,2);
501 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
502 ewtabD = _mm_setzero_pd();
503 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
504 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
505 ewtabFn = _mm_setzero_pd();
506 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
507 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
508 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
509 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
510 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
514 velecsum = _mm_add_pd(velecsum,velec);
518 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
520 /* Update vectorial force */
521 fix1 = _mm_macc_pd(dx10,fscal,fix1);
522 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
523 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
525 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
526 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
527 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 r20 = _mm_mul_pd(rsq20,rinv20);
535 /* Compute parameters for interactions between i and j atoms */
536 qq20 = _mm_mul_pd(iq2,jq0);
538 /* EWALD ELECTROSTATICS */
540 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
541 ewrt = _mm_mul_pd(r20,ewtabscale);
542 ewitab = _mm_cvttpd_epi32(ewrt);
544 eweps = _mm_frcz_pd(ewrt);
546 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
548 twoeweps = _mm_add_pd(eweps,eweps);
549 ewitab = _mm_slli_epi32(ewitab,2);
550 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
551 ewtabD = _mm_setzero_pd();
552 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
553 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
554 ewtabFn = _mm_setzero_pd();
555 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
556 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
557 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
558 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
559 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
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 fix2 = _mm_macc_pd(dx20,fscal,fix2);
571 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
572 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
574 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
575 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
576 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
578 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
580 /* Inner loop uses 147 flops */
583 /* End of innermost loop */
585 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
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 20 flops */
599 /* Increment number of outer iterations */
602 /* Update outer/inner flops */
604 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*147);
607 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_128_fma_double
608 * Electrostatics interaction: Ewald
609 * VdW interaction: LennardJones
610 * Geometry: Water3-Particle
611 * Calculate force/pot: Force
614 nb_kernel_ElecEw_VdwLJ_GeomW3P1_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;
642 int vdwjidx0A,vdwjidx0B;
643 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
644 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
645 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
646 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
647 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
650 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
653 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
654 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
656 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
658 __m128d dummy_mask,cutoff_mask;
659 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
660 __m128d one = _mm_set1_pd(1.0);
661 __m128d two = _mm_set1_pd(2.0);
667 jindex = nlist->jindex;
669 shiftidx = nlist->shift;
671 shiftvec = fr->shift_vec[0];
672 fshift = fr->fshift[0];
673 facel = _mm_set1_pd(fr->epsfac);
674 charge = mdatoms->chargeA;
675 nvdwtype = fr->ntype;
677 vdwtype = mdatoms->typeA;
679 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
680 ewtab = fr->ic->tabq_coul_F;
681 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
682 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
684 /* Setup water-specific parameters */
685 inr = nlist->iinr[0];
686 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
687 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
688 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
689 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
691 /* Avoid stupid compiler warnings */
699 /* Start outer loop over neighborlists */
700 for(iidx=0; iidx<nri; iidx++)
702 /* Load shift vector for this list */
703 i_shift_offset = DIM*shiftidx[iidx];
705 /* Load limits for loop over neighbors */
706 j_index_start = jindex[iidx];
707 j_index_end = jindex[iidx+1];
709 /* Get outer coordinate index */
711 i_coord_offset = DIM*inr;
713 /* Load i particle coords and add shift vector */
714 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
715 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
717 fix0 = _mm_setzero_pd();
718 fiy0 = _mm_setzero_pd();
719 fiz0 = _mm_setzero_pd();
720 fix1 = _mm_setzero_pd();
721 fiy1 = _mm_setzero_pd();
722 fiz1 = _mm_setzero_pd();
723 fix2 = _mm_setzero_pd();
724 fiy2 = _mm_setzero_pd();
725 fiz2 = _mm_setzero_pd();
727 /* Start inner kernel loop */
728 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
731 /* Get j neighbor index, and coordinate index */
734 j_coord_offsetA = DIM*jnrA;
735 j_coord_offsetB = DIM*jnrB;
737 /* load j atom coordinates */
738 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
741 /* Calculate displacement vector */
742 dx00 = _mm_sub_pd(ix0,jx0);
743 dy00 = _mm_sub_pd(iy0,jy0);
744 dz00 = _mm_sub_pd(iz0,jz0);
745 dx10 = _mm_sub_pd(ix1,jx0);
746 dy10 = _mm_sub_pd(iy1,jy0);
747 dz10 = _mm_sub_pd(iz1,jz0);
748 dx20 = _mm_sub_pd(ix2,jx0);
749 dy20 = _mm_sub_pd(iy2,jy0);
750 dz20 = _mm_sub_pd(iz2,jz0);
752 /* Calculate squared distance and things based on it */
753 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
754 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
755 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
757 rinv00 = gmx_mm_invsqrt_pd(rsq00);
758 rinv10 = gmx_mm_invsqrt_pd(rsq10);
759 rinv20 = gmx_mm_invsqrt_pd(rsq20);
761 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
762 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
763 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
765 /* Load parameters for j particles */
766 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
767 vdwjidx0A = 2*vdwtype[jnrA+0];
768 vdwjidx0B = 2*vdwtype[jnrB+0];
770 fjx0 = _mm_setzero_pd();
771 fjy0 = _mm_setzero_pd();
772 fjz0 = _mm_setzero_pd();
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 r00 = _mm_mul_pd(rsq00,rinv00);
780 /* Compute parameters for interactions between i and j atoms */
781 qq00 = _mm_mul_pd(iq0,jq0);
782 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
783 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
785 /* EWALD ELECTROSTATICS */
787 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
788 ewrt = _mm_mul_pd(r00,ewtabscale);
789 ewitab = _mm_cvttpd_epi32(ewrt);
791 eweps = _mm_frcz_pd(ewrt);
793 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
795 twoeweps = _mm_add_pd(eweps,eweps);
796 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
798 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
799 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
801 /* LENNARD-JONES DISPERSION/REPULSION */
803 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
804 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
806 fscal = _mm_add_pd(felec,fvdw);
808 /* Update vectorial force */
809 fix0 = _mm_macc_pd(dx00,fscal,fix0);
810 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
811 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
813 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
814 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
815 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 r10 = _mm_mul_pd(rsq10,rinv10);
823 /* Compute parameters for interactions between i and j atoms */
824 qq10 = _mm_mul_pd(iq1,jq0);
826 /* EWALD ELECTROSTATICS */
828 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
829 ewrt = _mm_mul_pd(r10,ewtabscale);
830 ewitab = _mm_cvttpd_epi32(ewrt);
832 eweps = _mm_frcz_pd(ewrt);
834 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
836 twoeweps = _mm_add_pd(eweps,eweps);
837 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
839 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
840 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
844 /* Update vectorial force */
845 fix1 = _mm_macc_pd(dx10,fscal,fix1);
846 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
847 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
849 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
850 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
851 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
853 /**************************
854 * CALCULATE INTERACTIONS *
855 **************************/
857 r20 = _mm_mul_pd(rsq20,rinv20);
859 /* Compute parameters for interactions between i and j atoms */
860 qq20 = _mm_mul_pd(iq2,jq0);
862 /* EWALD ELECTROSTATICS */
864 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
865 ewrt = _mm_mul_pd(r20,ewtabscale);
866 ewitab = _mm_cvttpd_epi32(ewrt);
868 eweps = _mm_frcz_pd(ewrt);
870 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
872 twoeweps = _mm_add_pd(eweps,eweps);
873 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
875 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
876 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
880 /* Update vectorial force */
881 fix2 = _mm_macc_pd(dx20,fscal,fix2);
882 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
883 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
885 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
886 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
887 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
889 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
891 /* Inner loop uses 127 flops */
898 j_coord_offsetA = DIM*jnrA;
900 /* load j atom coordinates */
901 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
904 /* Calculate displacement vector */
905 dx00 = _mm_sub_pd(ix0,jx0);
906 dy00 = _mm_sub_pd(iy0,jy0);
907 dz00 = _mm_sub_pd(iz0,jz0);
908 dx10 = _mm_sub_pd(ix1,jx0);
909 dy10 = _mm_sub_pd(iy1,jy0);
910 dz10 = _mm_sub_pd(iz1,jz0);
911 dx20 = _mm_sub_pd(ix2,jx0);
912 dy20 = _mm_sub_pd(iy2,jy0);
913 dz20 = _mm_sub_pd(iz2,jz0);
915 /* Calculate squared distance and things based on it */
916 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
917 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
918 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
920 rinv00 = gmx_mm_invsqrt_pd(rsq00);
921 rinv10 = gmx_mm_invsqrt_pd(rsq10);
922 rinv20 = gmx_mm_invsqrt_pd(rsq20);
924 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
925 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
926 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
928 /* Load parameters for j particles */
929 jq0 = _mm_load_sd(charge+jnrA+0);
930 vdwjidx0A = 2*vdwtype[jnrA+0];
932 fjx0 = _mm_setzero_pd();
933 fjy0 = _mm_setzero_pd();
934 fjz0 = _mm_setzero_pd();
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 r00 = _mm_mul_pd(rsq00,rinv00);
942 /* Compute parameters for interactions between i and j atoms */
943 qq00 = _mm_mul_pd(iq0,jq0);
944 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
946 /* EWALD ELECTROSTATICS */
948 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
949 ewrt = _mm_mul_pd(r00,ewtabscale);
950 ewitab = _mm_cvttpd_epi32(ewrt);
952 eweps = _mm_frcz_pd(ewrt);
954 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
956 twoeweps = _mm_add_pd(eweps,eweps);
957 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
958 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
959 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
961 /* LENNARD-JONES DISPERSION/REPULSION */
963 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
964 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
966 fscal = _mm_add_pd(felec,fvdw);
968 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
970 /* Update vectorial force */
971 fix0 = _mm_macc_pd(dx00,fscal,fix0);
972 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
973 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
975 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
976 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
977 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 r10 = _mm_mul_pd(rsq10,rinv10);
985 /* Compute parameters for interactions between i and j atoms */
986 qq10 = _mm_mul_pd(iq1,jq0);
988 /* EWALD ELECTROSTATICS */
990 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
991 ewrt = _mm_mul_pd(r10,ewtabscale);
992 ewitab = _mm_cvttpd_epi32(ewrt);
994 eweps = _mm_frcz_pd(ewrt);
996 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
998 twoeweps = _mm_add_pd(eweps,eweps);
999 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1000 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1001 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1005 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1007 /* Update vectorial force */
1008 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1009 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1010 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1012 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1013 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1014 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 r20 = _mm_mul_pd(rsq20,rinv20);
1022 /* Compute parameters for interactions between i and j atoms */
1023 qq20 = _mm_mul_pd(iq2,jq0);
1025 /* EWALD ELECTROSTATICS */
1027 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028 ewrt = _mm_mul_pd(r20,ewtabscale);
1029 ewitab = _mm_cvttpd_epi32(ewrt);
1031 eweps = _mm_frcz_pd(ewrt);
1033 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1035 twoeweps = _mm_add_pd(eweps,eweps);
1036 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1037 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1038 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1042 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1044 /* Update vectorial force */
1045 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1046 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1047 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1049 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1050 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1051 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1053 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1055 /* Inner loop uses 127 flops */
1058 /* End of innermost loop */
1060 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1061 f+i_coord_offset,fshift+i_shift_offset);
1063 /* Increment number of inner iterations */
1064 inneriter += j_index_end - j_index_start;
1066 /* Outer loop uses 18 flops */
1069 /* Increment number of outer iterations */
1072 /* Update outer/inner flops */
1074 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);