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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
95 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
107 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
108 __m256d dummy_mask,cutoff_mask;
109 __m128 tmpmask0,tmpmask1;
110 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
111 __m256d one = _mm256_set1_pd(1.0);
112 __m256d two = _mm256_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm256_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 krf = _mm256_set1_pd(fr->ic->k_rf);
127 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
128 crf = _mm256_set1_pd(fr->ic->c_rf);
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
136 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
137 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
138 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
141 jnrA = jnrB = jnrC = jnrD = 0;
150 for(iidx=0;iidx<4*DIM;iidx++)
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
173 fix0 = _mm256_setzero_pd();
174 fiy0 = _mm256_setzero_pd();
175 fiz0 = _mm256_setzero_pd();
176 fix1 = _mm256_setzero_pd();
177 fiy1 = _mm256_setzero_pd();
178 fiz1 = _mm256_setzero_pd();
179 fix2 = _mm256_setzero_pd();
180 fiy2 = _mm256_setzero_pd();
181 fiz2 = _mm256_setzero_pd();
182 fix3 = _mm256_setzero_pd();
183 fiy3 = _mm256_setzero_pd();
184 fiz3 = _mm256_setzero_pd();
186 /* Reset potential sums */
187 velecsum = _mm256_setzero_pd();
188 vvdwsum = _mm256_setzero_pd();
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
194 /* Get j neighbor index, and coordinate index */
199 j_coord_offsetA = DIM*jnrA;
200 j_coord_offsetB = DIM*jnrB;
201 j_coord_offsetC = DIM*jnrC;
202 j_coord_offsetD = DIM*jnrD;
204 /* load j atom coordinates */
205 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
206 x+j_coord_offsetC,x+j_coord_offsetD,
209 /* Calculate displacement vector */
210 dx00 = _mm256_sub_pd(ix0,jx0);
211 dy00 = _mm256_sub_pd(iy0,jy0);
212 dz00 = _mm256_sub_pd(iz0,jz0);
213 dx10 = _mm256_sub_pd(ix1,jx0);
214 dy10 = _mm256_sub_pd(iy1,jy0);
215 dz10 = _mm256_sub_pd(iz1,jz0);
216 dx20 = _mm256_sub_pd(ix2,jx0);
217 dy20 = _mm256_sub_pd(iy2,jy0);
218 dz20 = _mm256_sub_pd(iz2,jz0);
219 dx30 = _mm256_sub_pd(ix3,jx0);
220 dy30 = _mm256_sub_pd(iy3,jy0);
221 dz30 = _mm256_sub_pd(iz3,jz0);
223 /* Calculate squared distance and things based on it */
224 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
225 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
226 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
227 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
229 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
230 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
231 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
233 rinvsq00 = gmx_mm256_inv_pd(rsq00);
234 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
235 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
236 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
238 /* Load parameters for j particles */
239 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
240 charge+jnrC+0,charge+jnrD+0);
241 vdwjidx0A = 2*vdwtype[jnrA+0];
242 vdwjidx0B = 2*vdwtype[jnrB+0];
243 vdwjidx0C = 2*vdwtype[jnrC+0];
244 vdwjidx0D = 2*vdwtype[jnrD+0];
246 fjx0 = _mm256_setzero_pd();
247 fjy0 = _mm256_setzero_pd();
248 fjz0 = _mm256_setzero_pd();
250 /**************************
251 * CALCULATE INTERACTIONS *
252 **************************/
254 /* Compute parameters for interactions between i and j atoms */
255 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
256 vdwioffsetptr0+vdwjidx0B,
257 vdwioffsetptr0+vdwjidx0C,
258 vdwioffsetptr0+vdwjidx0D,
261 /* LENNARD-JONES DISPERSION/REPULSION */
263 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
264 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
265 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
266 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
267 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
269 /* Update potential sum for this i atom from the interaction with this j atom. */
270 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
274 /* Calculate temporary vectorial force */
275 tx = _mm256_mul_pd(fscal,dx00);
276 ty = _mm256_mul_pd(fscal,dy00);
277 tz = _mm256_mul_pd(fscal,dz00);
279 /* Update vectorial force */
280 fix0 = _mm256_add_pd(fix0,tx);
281 fiy0 = _mm256_add_pd(fiy0,ty);
282 fiz0 = _mm256_add_pd(fiz0,tz);
284 fjx0 = _mm256_add_pd(fjx0,tx);
285 fjy0 = _mm256_add_pd(fjy0,ty);
286 fjz0 = _mm256_add_pd(fjz0,tz);
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 /* Compute parameters for interactions between i and j atoms */
293 qq10 = _mm256_mul_pd(iq1,jq0);
295 /* REACTION-FIELD ELECTROSTATICS */
296 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
297 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _mm256_add_pd(velecsum,velec);
304 /* Calculate temporary vectorial force */
305 tx = _mm256_mul_pd(fscal,dx10);
306 ty = _mm256_mul_pd(fscal,dy10);
307 tz = _mm256_mul_pd(fscal,dz10);
309 /* Update vectorial force */
310 fix1 = _mm256_add_pd(fix1,tx);
311 fiy1 = _mm256_add_pd(fiy1,ty);
312 fiz1 = _mm256_add_pd(fiz1,tz);
314 fjx0 = _mm256_add_pd(fjx0,tx);
315 fjy0 = _mm256_add_pd(fjy0,ty);
316 fjz0 = _mm256_add_pd(fjz0,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 /* Compute parameters for interactions between i and j atoms */
323 qq20 = _mm256_mul_pd(iq2,jq0);
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
327 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velecsum = _mm256_add_pd(velecsum,velec);
334 /* Calculate temporary vectorial force */
335 tx = _mm256_mul_pd(fscal,dx20);
336 ty = _mm256_mul_pd(fscal,dy20);
337 tz = _mm256_mul_pd(fscal,dz20);
339 /* Update vectorial force */
340 fix2 = _mm256_add_pd(fix2,tx);
341 fiy2 = _mm256_add_pd(fiy2,ty);
342 fiz2 = _mm256_add_pd(fiz2,tz);
344 fjx0 = _mm256_add_pd(fjx0,tx);
345 fjy0 = _mm256_add_pd(fjy0,ty);
346 fjz0 = _mm256_add_pd(fjz0,tz);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 /* Compute parameters for interactions between i and j atoms */
353 qq30 = _mm256_mul_pd(iq3,jq0);
355 /* REACTION-FIELD ELECTROSTATICS */
356 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
357 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm256_add_pd(velecsum,velec);
364 /* Calculate temporary vectorial force */
365 tx = _mm256_mul_pd(fscal,dx30);
366 ty = _mm256_mul_pd(fscal,dy30);
367 tz = _mm256_mul_pd(fscal,dz30);
369 /* Update vectorial force */
370 fix3 = _mm256_add_pd(fix3,tx);
371 fiy3 = _mm256_add_pd(fiy3,ty);
372 fiz3 = _mm256_add_pd(fiz3,tz);
374 fjx0 = _mm256_add_pd(fjx0,tx);
375 fjy0 = _mm256_add_pd(fjy0,ty);
376 fjz0 = _mm256_add_pd(fjz0,tz);
378 fjptrA = f+j_coord_offsetA;
379 fjptrB = f+j_coord_offsetB;
380 fjptrC = f+j_coord_offsetC;
381 fjptrD = f+j_coord_offsetD;
383 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
385 /* Inner loop uses 131 flops */
391 /* Get j neighbor index, and coordinate index */
392 jnrlistA = jjnr[jidx];
393 jnrlistB = jjnr[jidx+1];
394 jnrlistC = jjnr[jidx+2];
395 jnrlistD = jjnr[jidx+3];
396 /* Sign of each element will be negative for non-real atoms.
397 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
398 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
400 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
402 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
403 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
404 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
406 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
407 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
408 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
409 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
410 j_coord_offsetA = DIM*jnrA;
411 j_coord_offsetB = DIM*jnrB;
412 j_coord_offsetC = DIM*jnrC;
413 j_coord_offsetD = DIM*jnrD;
415 /* load j atom coordinates */
416 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
417 x+j_coord_offsetC,x+j_coord_offsetD,
420 /* Calculate displacement vector */
421 dx00 = _mm256_sub_pd(ix0,jx0);
422 dy00 = _mm256_sub_pd(iy0,jy0);
423 dz00 = _mm256_sub_pd(iz0,jz0);
424 dx10 = _mm256_sub_pd(ix1,jx0);
425 dy10 = _mm256_sub_pd(iy1,jy0);
426 dz10 = _mm256_sub_pd(iz1,jz0);
427 dx20 = _mm256_sub_pd(ix2,jx0);
428 dy20 = _mm256_sub_pd(iy2,jy0);
429 dz20 = _mm256_sub_pd(iz2,jz0);
430 dx30 = _mm256_sub_pd(ix3,jx0);
431 dy30 = _mm256_sub_pd(iy3,jy0);
432 dz30 = _mm256_sub_pd(iz3,jz0);
434 /* Calculate squared distance and things based on it */
435 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
436 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
437 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
438 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
440 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
441 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
442 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
444 rinvsq00 = gmx_mm256_inv_pd(rsq00);
445 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
446 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
447 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
449 /* Load parameters for j particles */
450 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
451 charge+jnrC+0,charge+jnrD+0);
452 vdwjidx0A = 2*vdwtype[jnrA+0];
453 vdwjidx0B = 2*vdwtype[jnrB+0];
454 vdwjidx0C = 2*vdwtype[jnrC+0];
455 vdwjidx0D = 2*vdwtype[jnrD+0];
457 fjx0 = _mm256_setzero_pd();
458 fjy0 = _mm256_setzero_pd();
459 fjz0 = _mm256_setzero_pd();
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 /* Compute parameters for interactions between i and j atoms */
466 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
467 vdwioffsetptr0+vdwjidx0B,
468 vdwioffsetptr0+vdwjidx0C,
469 vdwioffsetptr0+vdwjidx0D,
472 /* LENNARD-JONES DISPERSION/REPULSION */
474 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
475 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
476 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
477 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
478 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
482 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
486 fscal = _mm256_andnot_pd(dummy_mask,fscal);
488 /* Calculate temporary vectorial force */
489 tx = _mm256_mul_pd(fscal,dx00);
490 ty = _mm256_mul_pd(fscal,dy00);
491 tz = _mm256_mul_pd(fscal,dz00);
493 /* Update vectorial force */
494 fix0 = _mm256_add_pd(fix0,tx);
495 fiy0 = _mm256_add_pd(fiy0,ty);
496 fiz0 = _mm256_add_pd(fiz0,tz);
498 fjx0 = _mm256_add_pd(fjx0,tx);
499 fjy0 = _mm256_add_pd(fjy0,ty);
500 fjz0 = _mm256_add_pd(fjz0,tz);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 /* Compute parameters for interactions between i and j atoms */
507 qq10 = _mm256_mul_pd(iq1,jq0);
509 /* REACTION-FIELD ELECTROSTATICS */
510 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
511 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _mm256_andnot_pd(dummy_mask,velec);
515 velecsum = _mm256_add_pd(velecsum,velec);
519 fscal = _mm256_andnot_pd(dummy_mask,fscal);
521 /* Calculate temporary vectorial force */
522 tx = _mm256_mul_pd(fscal,dx10);
523 ty = _mm256_mul_pd(fscal,dy10);
524 tz = _mm256_mul_pd(fscal,dz10);
526 /* Update vectorial force */
527 fix1 = _mm256_add_pd(fix1,tx);
528 fiy1 = _mm256_add_pd(fiy1,ty);
529 fiz1 = _mm256_add_pd(fiz1,tz);
531 fjx0 = _mm256_add_pd(fjx0,tx);
532 fjy0 = _mm256_add_pd(fjy0,ty);
533 fjz0 = _mm256_add_pd(fjz0,tz);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 /* Compute parameters for interactions between i and j atoms */
540 qq20 = _mm256_mul_pd(iq2,jq0);
542 /* REACTION-FIELD ELECTROSTATICS */
543 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
544 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velec = _mm256_andnot_pd(dummy_mask,velec);
548 velecsum = _mm256_add_pd(velecsum,velec);
552 fscal = _mm256_andnot_pd(dummy_mask,fscal);
554 /* Calculate temporary vectorial force */
555 tx = _mm256_mul_pd(fscal,dx20);
556 ty = _mm256_mul_pd(fscal,dy20);
557 tz = _mm256_mul_pd(fscal,dz20);
559 /* Update vectorial force */
560 fix2 = _mm256_add_pd(fix2,tx);
561 fiy2 = _mm256_add_pd(fiy2,ty);
562 fiz2 = _mm256_add_pd(fiz2,tz);
564 fjx0 = _mm256_add_pd(fjx0,tx);
565 fjy0 = _mm256_add_pd(fjy0,ty);
566 fjz0 = _mm256_add_pd(fjz0,tz);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 /* Compute parameters for interactions between i and j atoms */
573 qq30 = _mm256_mul_pd(iq3,jq0);
575 /* REACTION-FIELD ELECTROSTATICS */
576 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
577 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm256_andnot_pd(dummy_mask,velec);
581 velecsum = _mm256_add_pd(velecsum,velec);
585 fscal = _mm256_andnot_pd(dummy_mask,fscal);
587 /* Calculate temporary vectorial force */
588 tx = _mm256_mul_pd(fscal,dx30);
589 ty = _mm256_mul_pd(fscal,dy30);
590 tz = _mm256_mul_pd(fscal,dz30);
592 /* Update vectorial force */
593 fix3 = _mm256_add_pd(fix3,tx);
594 fiy3 = _mm256_add_pd(fiy3,ty);
595 fiz3 = _mm256_add_pd(fiz3,tz);
597 fjx0 = _mm256_add_pd(fjx0,tx);
598 fjy0 = _mm256_add_pd(fjy0,ty);
599 fjz0 = _mm256_add_pd(fjz0,tz);
601 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
602 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
603 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
604 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
606 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
608 /* Inner loop uses 131 flops */
611 /* End of innermost loop */
613 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
614 f+i_coord_offset,fshift+i_shift_offset);
617 /* Update potential energies */
618 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
619 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
621 /* Increment number of inner iterations */
622 inneriter += j_index_end - j_index_start;
624 /* Outer loop uses 26 flops */
627 /* Increment number of outer iterations */
630 /* Update outer/inner flops */
632 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
635 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_double
636 * Electrostatics interaction: ReactionField
637 * VdW interaction: LennardJones
638 * Geometry: Water4-Particle
639 * Calculate force/pot: Force
642 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_double
643 (t_nblist * gmx_restrict nlist,
644 rvec * gmx_restrict xx,
645 rvec * gmx_restrict ff,
646 t_forcerec * gmx_restrict fr,
647 t_mdatoms * gmx_restrict mdatoms,
648 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
649 t_nrnb * gmx_restrict nrnb)
651 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
652 * just 0 for non-waters.
653 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
654 * jnr indices corresponding to data put in the four positions in the SIMD register.
656 int i_shift_offset,i_coord_offset,outeriter,inneriter;
657 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
658 int jnrA,jnrB,jnrC,jnrD;
659 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
660 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
661 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
662 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
664 real *shiftvec,*fshift,*x,*f;
665 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
667 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
668 real * vdwioffsetptr0;
669 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
670 real * vdwioffsetptr1;
671 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
672 real * vdwioffsetptr2;
673 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
674 real * vdwioffsetptr3;
675 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
676 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
677 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
678 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
679 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
680 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
681 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
682 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
685 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
688 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
689 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
690 __m256d dummy_mask,cutoff_mask;
691 __m128 tmpmask0,tmpmask1;
692 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
693 __m256d one = _mm256_set1_pd(1.0);
694 __m256d two = _mm256_set1_pd(2.0);
700 jindex = nlist->jindex;
702 shiftidx = nlist->shift;
704 shiftvec = fr->shift_vec[0];
705 fshift = fr->fshift[0];
706 facel = _mm256_set1_pd(fr->epsfac);
707 charge = mdatoms->chargeA;
708 krf = _mm256_set1_pd(fr->ic->k_rf);
709 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
710 crf = _mm256_set1_pd(fr->ic->c_rf);
711 nvdwtype = fr->ntype;
713 vdwtype = mdatoms->typeA;
715 /* Setup water-specific parameters */
716 inr = nlist->iinr[0];
717 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
718 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
719 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
720 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
722 /* Avoid stupid compiler warnings */
723 jnrA = jnrB = jnrC = jnrD = 0;
732 for(iidx=0;iidx<4*DIM;iidx++)
737 /* Start outer loop over neighborlists */
738 for(iidx=0; iidx<nri; iidx++)
740 /* Load shift vector for this list */
741 i_shift_offset = DIM*shiftidx[iidx];
743 /* Load limits for loop over neighbors */
744 j_index_start = jindex[iidx];
745 j_index_end = jindex[iidx+1];
747 /* Get outer coordinate index */
749 i_coord_offset = DIM*inr;
751 /* Load i particle coords and add shift vector */
752 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
753 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
755 fix0 = _mm256_setzero_pd();
756 fiy0 = _mm256_setzero_pd();
757 fiz0 = _mm256_setzero_pd();
758 fix1 = _mm256_setzero_pd();
759 fiy1 = _mm256_setzero_pd();
760 fiz1 = _mm256_setzero_pd();
761 fix2 = _mm256_setzero_pd();
762 fiy2 = _mm256_setzero_pd();
763 fiz2 = _mm256_setzero_pd();
764 fix3 = _mm256_setzero_pd();
765 fiy3 = _mm256_setzero_pd();
766 fiz3 = _mm256_setzero_pd();
768 /* Start inner kernel loop */
769 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
772 /* Get j neighbor index, and coordinate index */
777 j_coord_offsetA = DIM*jnrA;
778 j_coord_offsetB = DIM*jnrB;
779 j_coord_offsetC = DIM*jnrC;
780 j_coord_offsetD = DIM*jnrD;
782 /* load j atom coordinates */
783 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
784 x+j_coord_offsetC,x+j_coord_offsetD,
787 /* Calculate displacement vector */
788 dx00 = _mm256_sub_pd(ix0,jx0);
789 dy00 = _mm256_sub_pd(iy0,jy0);
790 dz00 = _mm256_sub_pd(iz0,jz0);
791 dx10 = _mm256_sub_pd(ix1,jx0);
792 dy10 = _mm256_sub_pd(iy1,jy0);
793 dz10 = _mm256_sub_pd(iz1,jz0);
794 dx20 = _mm256_sub_pd(ix2,jx0);
795 dy20 = _mm256_sub_pd(iy2,jy0);
796 dz20 = _mm256_sub_pd(iz2,jz0);
797 dx30 = _mm256_sub_pd(ix3,jx0);
798 dy30 = _mm256_sub_pd(iy3,jy0);
799 dz30 = _mm256_sub_pd(iz3,jz0);
801 /* Calculate squared distance and things based on it */
802 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
803 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
804 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
805 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
807 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
808 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
809 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
811 rinvsq00 = gmx_mm256_inv_pd(rsq00);
812 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
813 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
814 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
816 /* Load parameters for j particles */
817 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
818 charge+jnrC+0,charge+jnrD+0);
819 vdwjidx0A = 2*vdwtype[jnrA+0];
820 vdwjidx0B = 2*vdwtype[jnrB+0];
821 vdwjidx0C = 2*vdwtype[jnrC+0];
822 vdwjidx0D = 2*vdwtype[jnrD+0];
824 fjx0 = _mm256_setzero_pd();
825 fjy0 = _mm256_setzero_pd();
826 fjz0 = _mm256_setzero_pd();
828 /**************************
829 * CALCULATE INTERACTIONS *
830 **************************/
832 /* Compute parameters for interactions between i and j atoms */
833 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
834 vdwioffsetptr0+vdwjidx0B,
835 vdwioffsetptr0+vdwjidx0C,
836 vdwioffsetptr0+vdwjidx0D,
839 /* LENNARD-JONES DISPERSION/REPULSION */
841 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
842 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
846 /* Calculate temporary vectorial force */
847 tx = _mm256_mul_pd(fscal,dx00);
848 ty = _mm256_mul_pd(fscal,dy00);
849 tz = _mm256_mul_pd(fscal,dz00);
851 /* Update vectorial force */
852 fix0 = _mm256_add_pd(fix0,tx);
853 fiy0 = _mm256_add_pd(fiy0,ty);
854 fiz0 = _mm256_add_pd(fiz0,tz);
856 fjx0 = _mm256_add_pd(fjx0,tx);
857 fjy0 = _mm256_add_pd(fjy0,ty);
858 fjz0 = _mm256_add_pd(fjz0,tz);
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 /* Compute parameters for interactions between i and j atoms */
865 qq10 = _mm256_mul_pd(iq1,jq0);
867 /* REACTION-FIELD ELECTROSTATICS */
868 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
872 /* Calculate temporary vectorial force */
873 tx = _mm256_mul_pd(fscal,dx10);
874 ty = _mm256_mul_pd(fscal,dy10);
875 tz = _mm256_mul_pd(fscal,dz10);
877 /* Update vectorial force */
878 fix1 = _mm256_add_pd(fix1,tx);
879 fiy1 = _mm256_add_pd(fiy1,ty);
880 fiz1 = _mm256_add_pd(fiz1,tz);
882 fjx0 = _mm256_add_pd(fjx0,tx);
883 fjy0 = _mm256_add_pd(fjy0,ty);
884 fjz0 = _mm256_add_pd(fjz0,tz);
886 /**************************
887 * CALCULATE INTERACTIONS *
888 **************************/
890 /* Compute parameters for interactions between i and j atoms */
891 qq20 = _mm256_mul_pd(iq2,jq0);
893 /* REACTION-FIELD ELECTROSTATICS */
894 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
898 /* Calculate temporary vectorial force */
899 tx = _mm256_mul_pd(fscal,dx20);
900 ty = _mm256_mul_pd(fscal,dy20);
901 tz = _mm256_mul_pd(fscal,dz20);
903 /* Update vectorial force */
904 fix2 = _mm256_add_pd(fix2,tx);
905 fiy2 = _mm256_add_pd(fiy2,ty);
906 fiz2 = _mm256_add_pd(fiz2,tz);
908 fjx0 = _mm256_add_pd(fjx0,tx);
909 fjy0 = _mm256_add_pd(fjy0,ty);
910 fjz0 = _mm256_add_pd(fjz0,tz);
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
916 /* Compute parameters for interactions between i and j atoms */
917 qq30 = _mm256_mul_pd(iq3,jq0);
919 /* REACTION-FIELD ELECTROSTATICS */
920 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
924 /* Calculate temporary vectorial force */
925 tx = _mm256_mul_pd(fscal,dx30);
926 ty = _mm256_mul_pd(fscal,dy30);
927 tz = _mm256_mul_pd(fscal,dz30);
929 /* Update vectorial force */
930 fix3 = _mm256_add_pd(fix3,tx);
931 fiy3 = _mm256_add_pd(fiy3,ty);
932 fiz3 = _mm256_add_pd(fiz3,tz);
934 fjx0 = _mm256_add_pd(fjx0,tx);
935 fjy0 = _mm256_add_pd(fjy0,ty);
936 fjz0 = _mm256_add_pd(fjz0,tz);
938 fjptrA = f+j_coord_offsetA;
939 fjptrB = f+j_coord_offsetB;
940 fjptrC = f+j_coord_offsetC;
941 fjptrD = f+j_coord_offsetD;
943 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
945 /* Inner loop uses 111 flops */
951 /* Get j neighbor index, and coordinate index */
952 jnrlistA = jjnr[jidx];
953 jnrlistB = jjnr[jidx+1];
954 jnrlistC = jjnr[jidx+2];
955 jnrlistD = jjnr[jidx+3];
956 /* Sign of each element will be negative for non-real atoms.
957 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
958 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
960 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
962 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
963 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
964 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
966 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
967 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
968 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
969 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
970 j_coord_offsetA = DIM*jnrA;
971 j_coord_offsetB = DIM*jnrB;
972 j_coord_offsetC = DIM*jnrC;
973 j_coord_offsetD = DIM*jnrD;
975 /* load j atom coordinates */
976 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
977 x+j_coord_offsetC,x+j_coord_offsetD,
980 /* Calculate displacement vector */
981 dx00 = _mm256_sub_pd(ix0,jx0);
982 dy00 = _mm256_sub_pd(iy0,jy0);
983 dz00 = _mm256_sub_pd(iz0,jz0);
984 dx10 = _mm256_sub_pd(ix1,jx0);
985 dy10 = _mm256_sub_pd(iy1,jy0);
986 dz10 = _mm256_sub_pd(iz1,jz0);
987 dx20 = _mm256_sub_pd(ix2,jx0);
988 dy20 = _mm256_sub_pd(iy2,jy0);
989 dz20 = _mm256_sub_pd(iz2,jz0);
990 dx30 = _mm256_sub_pd(ix3,jx0);
991 dy30 = _mm256_sub_pd(iy3,jy0);
992 dz30 = _mm256_sub_pd(iz3,jz0);
994 /* Calculate squared distance and things based on it */
995 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
996 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
997 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
998 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1000 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1001 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1002 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1004 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1005 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1006 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1007 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1009 /* Load parameters for j particles */
1010 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1011 charge+jnrC+0,charge+jnrD+0);
1012 vdwjidx0A = 2*vdwtype[jnrA+0];
1013 vdwjidx0B = 2*vdwtype[jnrB+0];
1014 vdwjidx0C = 2*vdwtype[jnrC+0];
1015 vdwjidx0D = 2*vdwtype[jnrD+0];
1017 fjx0 = _mm256_setzero_pd();
1018 fjy0 = _mm256_setzero_pd();
1019 fjz0 = _mm256_setzero_pd();
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 /* Compute parameters for interactions between i and j atoms */
1026 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1027 vdwioffsetptr0+vdwjidx0B,
1028 vdwioffsetptr0+vdwjidx0C,
1029 vdwioffsetptr0+vdwjidx0D,
1032 /* LENNARD-JONES DISPERSION/REPULSION */
1034 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1035 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1039 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1041 /* Calculate temporary vectorial force */
1042 tx = _mm256_mul_pd(fscal,dx00);
1043 ty = _mm256_mul_pd(fscal,dy00);
1044 tz = _mm256_mul_pd(fscal,dz00);
1046 /* Update vectorial force */
1047 fix0 = _mm256_add_pd(fix0,tx);
1048 fiy0 = _mm256_add_pd(fiy0,ty);
1049 fiz0 = _mm256_add_pd(fiz0,tz);
1051 fjx0 = _mm256_add_pd(fjx0,tx);
1052 fjy0 = _mm256_add_pd(fjy0,ty);
1053 fjz0 = _mm256_add_pd(fjz0,tz);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 /* Compute parameters for interactions between i and j atoms */
1060 qq10 = _mm256_mul_pd(iq1,jq0);
1062 /* REACTION-FIELD ELECTROSTATICS */
1063 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1067 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1069 /* Calculate temporary vectorial force */
1070 tx = _mm256_mul_pd(fscal,dx10);
1071 ty = _mm256_mul_pd(fscal,dy10);
1072 tz = _mm256_mul_pd(fscal,dz10);
1074 /* Update vectorial force */
1075 fix1 = _mm256_add_pd(fix1,tx);
1076 fiy1 = _mm256_add_pd(fiy1,ty);
1077 fiz1 = _mm256_add_pd(fiz1,tz);
1079 fjx0 = _mm256_add_pd(fjx0,tx);
1080 fjy0 = _mm256_add_pd(fjy0,ty);
1081 fjz0 = _mm256_add_pd(fjz0,tz);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 /* Compute parameters for interactions between i and j atoms */
1088 qq20 = _mm256_mul_pd(iq2,jq0);
1090 /* REACTION-FIELD ELECTROSTATICS */
1091 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1095 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1097 /* Calculate temporary vectorial force */
1098 tx = _mm256_mul_pd(fscal,dx20);
1099 ty = _mm256_mul_pd(fscal,dy20);
1100 tz = _mm256_mul_pd(fscal,dz20);
1102 /* Update vectorial force */
1103 fix2 = _mm256_add_pd(fix2,tx);
1104 fiy2 = _mm256_add_pd(fiy2,ty);
1105 fiz2 = _mm256_add_pd(fiz2,tz);
1107 fjx0 = _mm256_add_pd(fjx0,tx);
1108 fjy0 = _mm256_add_pd(fjy0,ty);
1109 fjz0 = _mm256_add_pd(fjz0,tz);
1111 /**************************
1112 * CALCULATE INTERACTIONS *
1113 **************************/
1115 /* Compute parameters for interactions between i and j atoms */
1116 qq30 = _mm256_mul_pd(iq3,jq0);
1118 /* REACTION-FIELD ELECTROSTATICS */
1119 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1123 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1125 /* Calculate temporary vectorial force */
1126 tx = _mm256_mul_pd(fscal,dx30);
1127 ty = _mm256_mul_pd(fscal,dy30);
1128 tz = _mm256_mul_pd(fscal,dz30);
1130 /* Update vectorial force */
1131 fix3 = _mm256_add_pd(fix3,tx);
1132 fiy3 = _mm256_add_pd(fiy3,ty);
1133 fiz3 = _mm256_add_pd(fiz3,tz);
1135 fjx0 = _mm256_add_pd(fjx0,tx);
1136 fjy0 = _mm256_add_pd(fjy0,ty);
1137 fjz0 = _mm256_add_pd(fjz0,tz);
1139 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1140 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1141 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1142 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1144 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1146 /* Inner loop uses 111 flops */
1149 /* End of innermost loop */
1151 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1152 f+i_coord_offset,fshift+i_shift_offset);
1154 /* Increment number of inner iterations */
1155 inneriter += j_index_end - j_index_start;
1157 /* Outer loop uses 24 flops */
1160 /* Increment number of outer iterations */
1163 /* Update outer/inner flops */
1165 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);