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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 "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_256_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_256_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, e.g. for the four 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;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 real * vdwioffsetptr0;
84 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 real * vdwioffsetptr1;
86 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 real * vdwioffsetptr2;
88 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 real * vdwioffsetptr3;
90 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
100 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
104 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
105 __m256d dummy_mask,cutoff_mask;
106 __m128 tmpmask0,tmpmask1;
107 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
108 __m256d one = _mm256_set1_pd(1.0);
109 __m256d two = _mm256_set1_pd(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_pd(fr->ic->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm256_set1_pd(fr->ic->k_rf);
124 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
125 crf = _mm256_set1_pd(fr->ic->c_rf);
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
133 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
134 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
135 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
170 fix0 = _mm256_setzero_pd();
171 fiy0 = _mm256_setzero_pd();
172 fiz0 = _mm256_setzero_pd();
173 fix1 = _mm256_setzero_pd();
174 fiy1 = _mm256_setzero_pd();
175 fiz1 = _mm256_setzero_pd();
176 fix2 = _mm256_setzero_pd();
177 fiy2 = _mm256_setzero_pd();
178 fiz2 = _mm256_setzero_pd();
179 fix3 = _mm256_setzero_pd();
180 fiy3 = _mm256_setzero_pd();
181 fiz3 = _mm256_setzero_pd();
183 /* Reset potential sums */
184 velecsum = _mm256_setzero_pd();
185 vvdwsum = _mm256_setzero_pd();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
191 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
198 j_coord_offsetC = DIM*jnrC;
199 j_coord_offsetD = DIM*jnrD;
201 /* load j atom coordinates */
202 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
203 x+j_coord_offsetC,x+j_coord_offsetD,
206 /* Calculate displacement vector */
207 dx00 = _mm256_sub_pd(ix0,jx0);
208 dy00 = _mm256_sub_pd(iy0,jy0);
209 dz00 = _mm256_sub_pd(iz0,jz0);
210 dx10 = _mm256_sub_pd(ix1,jx0);
211 dy10 = _mm256_sub_pd(iy1,jy0);
212 dz10 = _mm256_sub_pd(iz1,jz0);
213 dx20 = _mm256_sub_pd(ix2,jx0);
214 dy20 = _mm256_sub_pd(iy2,jy0);
215 dz20 = _mm256_sub_pd(iz2,jz0);
216 dx30 = _mm256_sub_pd(ix3,jx0);
217 dy30 = _mm256_sub_pd(iy3,jy0);
218 dz30 = _mm256_sub_pd(iz3,jz0);
220 /* Calculate squared distance and things based on it */
221 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
222 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
223 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
224 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
226 rinv10 = avx256_invsqrt_d(rsq10);
227 rinv20 = avx256_invsqrt_d(rsq20);
228 rinv30 = avx256_invsqrt_d(rsq30);
230 rinvsq00 = avx256_inv_d(rsq00);
231 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
232 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
233 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
235 /* Load parameters for j particles */
236 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
237 charge+jnrC+0,charge+jnrD+0);
238 vdwjidx0A = 2*vdwtype[jnrA+0];
239 vdwjidx0B = 2*vdwtype[jnrB+0];
240 vdwjidx0C = 2*vdwtype[jnrC+0];
241 vdwjidx0D = 2*vdwtype[jnrD+0];
243 fjx0 = _mm256_setzero_pd();
244 fjy0 = _mm256_setzero_pd();
245 fjz0 = _mm256_setzero_pd();
247 /**************************
248 * CALCULATE INTERACTIONS *
249 **************************/
251 /* Compute parameters for interactions between i and j atoms */
252 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
253 vdwioffsetptr0+vdwjidx0B,
254 vdwioffsetptr0+vdwjidx0C,
255 vdwioffsetptr0+vdwjidx0D,
258 /* LENNARD-JONES DISPERSION/REPULSION */
260 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
261 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
262 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
263 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
264 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
271 /* Calculate temporary vectorial force */
272 tx = _mm256_mul_pd(fscal,dx00);
273 ty = _mm256_mul_pd(fscal,dy00);
274 tz = _mm256_mul_pd(fscal,dz00);
276 /* Update vectorial force */
277 fix0 = _mm256_add_pd(fix0,tx);
278 fiy0 = _mm256_add_pd(fiy0,ty);
279 fiz0 = _mm256_add_pd(fiz0,tz);
281 fjx0 = _mm256_add_pd(fjx0,tx);
282 fjy0 = _mm256_add_pd(fjy0,ty);
283 fjz0 = _mm256_add_pd(fjz0,tz);
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
289 /* Compute parameters for interactions between i and j atoms */
290 qq10 = _mm256_mul_pd(iq1,jq0);
292 /* REACTION-FIELD ELECTROSTATICS */
293 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
294 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velecsum = _mm256_add_pd(velecsum,velec);
301 /* Calculate temporary vectorial force */
302 tx = _mm256_mul_pd(fscal,dx10);
303 ty = _mm256_mul_pd(fscal,dy10);
304 tz = _mm256_mul_pd(fscal,dz10);
306 /* Update vectorial force */
307 fix1 = _mm256_add_pd(fix1,tx);
308 fiy1 = _mm256_add_pd(fiy1,ty);
309 fiz1 = _mm256_add_pd(fiz1,tz);
311 fjx0 = _mm256_add_pd(fjx0,tx);
312 fjy0 = _mm256_add_pd(fjy0,ty);
313 fjz0 = _mm256_add_pd(fjz0,tz);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 /* Compute parameters for interactions between i and j atoms */
320 qq20 = _mm256_mul_pd(iq2,jq0);
322 /* REACTION-FIELD ELECTROSTATICS */
323 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
324 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm256_add_pd(velecsum,velec);
331 /* Calculate temporary vectorial force */
332 tx = _mm256_mul_pd(fscal,dx20);
333 ty = _mm256_mul_pd(fscal,dy20);
334 tz = _mm256_mul_pd(fscal,dz20);
336 /* Update vectorial force */
337 fix2 = _mm256_add_pd(fix2,tx);
338 fiy2 = _mm256_add_pd(fiy2,ty);
339 fiz2 = _mm256_add_pd(fiz2,tz);
341 fjx0 = _mm256_add_pd(fjx0,tx);
342 fjy0 = _mm256_add_pd(fjy0,ty);
343 fjz0 = _mm256_add_pd(fjz0,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 /* Compute parameters for interactions between i and j atoms */
350 qq30 = _mm256_mul_pd(iq3,jq0);
352 /* REACTION-FIELD ELECTROSTATICS */
353 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
354 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velecsum = _mm256_add_pd(velecsum,velec);
361 /* Calculate temporary vectorial force */
362 tx = _mm256_mul_pd(fscal,dx30);
363 ty = _mm256_mul_pd(fscal,dy30);
364 tz = _mm256_mul_pd(fscal,dz30);
366 /* Update vectorial force */
367 fix3 = _mm256_add_pd(fix3,tx);
368 fiy3 = _mm256_add_pd(fiy3,ty);
369 fiz3 = _mm256_add_pd(fiz3,tz);
371 fjx0 = _mm256_add_pd(fjx0,tx);
372 fjy0 = _mm256_add_pd(fjy0,ty);
373 fjz0 = _mm256_add_pd(fjz0,tz);
375 fjptrA = f+j_coord_offsetA;
376 fjptrB = f+j_coord_offsetB;
377 fjptrC = f+j_coord_offsetC;
378 fjptrD = f+j_coord_offsetD;
380 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
382 /* Inner loop uses 131 flops */
388 /* Get j neighbor index, and coordinate index */
389 jnrlistA = jjnr[jidx];
390 jnrlistB = jjnr[jidx+1];
391 jnrlistC = jjnr[jidx+2];
392 jnrlistD = jjnr[jidx+3];
393 /* Sign of each element will be negative for non-real atoms.
394 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
395 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
397 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
399 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
400 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
401 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
403 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
404 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
405 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
406 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
407 j_coord_offsetA = DIM*jnrA;
408 j_coord_offsetB = DIM*jnrB;
409 j_coord_offsetC = DIM*jnrC;
410 j_coord_offsetD = DIM*jnrD;
412 /* load j atom coordinates */
413 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
414 x+j_coord_offsetC,x+j_coord_offsetD,
417 /* Calculate displacement vector */
418 dx00 = _mm256_sub_pd(ix0,jx0);
419 dy00 = _mm256_sub_pd(iy0,jy0);
420 dz00 = _mm256_sub_pd(iz0,jz0);
421 dx10 = _mm256_sub_pd(ix1,jx0);
422 dy10 = _mm256_sub_pd(iy1,jy0);
423 dz10 = _mm256_sub_pd(iz1,jz0);
424 dx20 = _mm256_sub_pd(ix2,jx0);
425 dy20 = _mm256_sub_pd(iy2,jy0);
426 dz20 = _mm256_sub_pd(iz2,jz0);
427 dx30 = _mm256_sub_pd(ix3,jx0);
428 dy30 = _mm256_sub_pd(iy3,jy0);
429 dz30 = _mm256_sub_pd(iz3,jz0);
431 /* Calculate squared distance and things based on it */
432 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
433 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
434 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
435 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
437 rinv10 = avx256_invsqrt_d(rsq10);
438 rinv20 = avx256_invsqrt_d(rsq20);
439 rinv30 = avx256_invsqrt_d(rsq30);
441 rinvsq00 = avx256_inv_d(rsq00);
442 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
443 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
444 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
446 /* Load parameters for j particles */
447 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
448 charge+jnrC+0,charge+jnrD+0);
449 vdwjidx0A = 2*vdwtype[jnrA+0];
450 vdwjidx0B = 2*vdwtype[jnrB+0];
451 vdwjidx0C = 2*vdwtype[jnrC+0];
452 vdwjidx0D = 2*vdwtype[jnrD+0];
454 fjx0 = _mm256_setzero_pd();
455 fjy0 = _mm256_setzero_pd();
456 fjz0 = _mm256_setzero_pd();
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 /* Compute parameters for interactions between i and j atoms */
463 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
464 vdwioffsetptr0+vdwjidx0B,
465 vdwioffsetptr0+vdwjidx0C,
466 vdwioffsetptr0+vdwjidx0D,
469 /* LENNARD-JONES DISPERSION/REPULSION */
471 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
472 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
473 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
474 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
475 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
479 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
483 fscal = _mm256_andnot_pd(dummy_mask,fscal);
485 /* Calculate temporary vectorial force */
486 tx = _mm256_mul_pd(fscal,dx00);
487 ty = _mm256_mul_pd(fscal,dy00);
488 tz = _mm256_mul_pd(fscal,dz00);
490 /* Update vectorial force */
491 fix0 = _mm256_add_pd(fix0,tx);
492 fiy0 = _mm256_add_pd(fiy0,ty);
493 fiz0 = _mm256_add_pd(fiz0,tz);
495 fjx0 = _mm256_add_pd(fjx0,tx);
496 fjy0 = _mm256_add_pd(fjy0,ty);
497 fjz0 = _mm256_add_pd(fjz0,tz);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 /* Compute parameters for interactions between i and j atoms */
504 qq10 = _mm256_mul_pd(iq1,jq0);
506 /* REACTION-FIELD ELECTROSTATICS */
507 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
508 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velec = _mm256_andnot_pd(dummy_mask,velec);
512 velecsum = _mm256_add_pd(velecsum,velec);
516 fscal = _mm256_andnot_pd(dummy_mask,fscal);
518 /* Calculate temporary vectorial force */
519 tx = _mm256_mul_pd(fscal,dx10);
520 ty = _mm256_mul_pd(fscal,dy10);
521 tz = _mm256_mul_pd(fscal,dz10);
523 /* Update vectorial force */
524 fix1 = _mm256_add_pd(fix1,tx);
525 fiy1 = _mm256_add_pd(fiy1,ty);
526 fiz1 = _mm256_add_pd(fiz1,tz);
528 fjx0 = _mm256_add_pd(fjx0,tx);
529 fjy0 = _mm256_add_pd(fjy0,ty);
530 fjz0 = _mm256_add_pd(fjz0,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 /* Compute parameters for interactions between i and j atoms */
537 qq20 = _mm256_mul_pd(iq2,jq0);
539 /* REACTION-FIELD ELECTROSTATICS */
540 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
541 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm256_andnot_pd(dummy_mask,velec);
545 velecsum = _mm256_add_pd(velecsum,velec);
549 fscal = _mm256_andnot_pd(dummy_mask,fscal);
551 /* Calculate temporary vectorial force */
552 tx = _mm256_mul_pd(fscal,dx20);
553 ty = _mm256_mul_pd(fscal,dy20);
554 tz = _mm256_mul_pd(fscal,dz20);
556 /* Update vectorial force */
557 fix2 = _mm256_add_pd(fix2,tx);
558 fiy2 = _mm256_add_pd(fiy2,ty);
559 fiz2 = _mm256_add_pd(fiz2,tz);
561 fjx0 = _mm256_add_pd(fjx0,tx);
562 fjy0 = _mm256_add_pd(fjy0,ty);
563 fjz0 = _mm256_add_pd(fjz0,tz);
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 /* Compute parameters for interactions between i and j atoms */
570 qq30 = _mm256_mul_pd(iq3,jq0);
572 /* REACTION-FIELD ELECTROSTATICS */
573 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
574 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velec = _mm256_andnot_pd(dummy_mask,velec);
578 velecsum = _mm256_add_pd(velecsum,velec);
582 fscal = _mm256_andnot_pd(dummy_mask,fscal);
584 /* Calculate temporary vectorial force */
585 tx = _mm256_mul_pd(fscal,dx30);
586 ty = _mm256_mul_pd(fscal,dy30);
587 tz = _mm256_mul_pd(fscal,dz30);
589 /* Update vectorial force */
590 fix3 = _mm256_add_pd(fix3,tx);
591 fiy3 = _mm256_add_pd(fiy3,ty);
592 fiz3 = _mm256_add_pd(fiz3,tz);
594 fjx0 = _mm256_add_pd(fjx0,tx);
595 fjy0 = _mm256_add_pd(fjy0,ty);
596 fjz0 = _mm256_add_pd(fjz0,tz);
598 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
599 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
600 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
601 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
603 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
605 /* Inner loop uses 131 flops */
608 /* End of innermost loop */
610 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
611 f+i_coord_offset,fshift+i_shift_offset);
614 /* Update potential energies */
615 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
616 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
618 /* Increment number of inner iterations */
619 inneriter += j_index_end - j_index_start;
621 /* Outer loop uses 26 flops */
624 /* Increment number of outer iterations */
627 /* Update outer/inner flops */
629 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
632 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_double
633 * Electrostatics interaction: ReactionField
634 * VdW interaction: LennardJones
635 * Geometry: Water4-Particle
636 * Calculate force/pot: Force
639 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_double
640 (t_nblist * gmx_restrict nlist,
641 rvec * gmx_restrict xx,
642 rvec * gmx_restrict ff,
643 struct t_forcerec * gmx_restrict fr,
644 t_mdatoms * gmx_restrict mdatoms,
645 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
646 t_nrnb * gmx_restrict nrnb)
648 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
649 * just 0 for non-waters.
650 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
651 * jnr indices corresponding to data put in the four positions in the SIMD register.
653 int i_shift_offset,i_coord_offset,outeriter,inneriter;
654 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
655 int jnrA,jnrB,jnrC,jnrD;
656 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
657 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
658 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
659 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
661 real *shiftvec,*fshift,*x,*f;
662 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
664 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
665 real * vdwioffsetptr0;
666 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
667 real * vdwioffsetptr1;
668 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
669 real * vdwioffsetptr2;
670 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
671 real * vdwioffsetptr3;
672 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
673 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
674 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
675 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
676 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
677 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
678 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
679 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
682 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
685 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
686 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
687 __m256d dummy_mask,cutoff_mask;
688 __m128 tmpmask0,tmpmask1;
689 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
690 __m256d one = _mm256_set1_pd(1.0);
691 __m256d two = _mm256_set1_pd(2.0);
697 jindex = nlist->jindex;
699 shiftidx = nlist->shift;
701 shiftvec = fr->shift_vec[0];
702 fshift = fr->fshift[0];
703 facel = _mm256_set1_pd(fr->ic->epsfac);
704 charge = mdatoms->chargeA;
705 krf = _mm256_set1_pd(fr->ic->k_rf);
706 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
707 crf = _mm256_set1_pd(fr->ic->c_rf);
708 nvdwtype = fr->ntype;
710 vdwtype = mdatoms->typeA;
712 /* Setup water-specific parameters */
713 inr = nlist->iinr[0];
714 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
715 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
716 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
717 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
719 /* Avoid stupid compiler warnings */
720 jnrA = jnrB = jnrC = jnrD = 0;
729 for(iidx=0;iidx<4*DIM;iidx++)
734 /* Start outer loop over neighborlists */
735 for(iidx=0; iidx<nri; iidx++)
737 /* Load shift vector for this list */
738 i_shift_offset = DIM*shiftidx[iidx];
740 /* Load limits for loop over neighbors */
741 j_index_start = jindex[iidx];
742 j_index_end = jindex[iidx+1];
744 /* Get outer coordinate index */
746 i_coord_offset = DIM*inr;
748 /* Load i particle coords and add shift vector */
749 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
750 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
752 fix0 = _mm256_setzero_pd();
753 fiy0 = _mm256_setzero_pd();
754 fiz0 = _mm256_setzero_pd();
755 fix1 = _mm256_setzero_pd();
756 fiy1 = _mm256_setzero_pd();
757 fiz1 = _mm256_setzero_pd();
758 fix2 = _mm256_setzero_pd();
759 fiy2 = _mm256_setzero_pd();
760 fiz2 = _mm256_setzero_pd();
761 fix3 = _mm256_setzero_pd();
762 fiy3 = _mm256_setzero_pd();
763 fiz3 = _mm256_setzero_pd();
765 /* Start inner kernel loop */
766 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
769 /* Get j neighbor index, and coordinate index */
774 j_coord_offsetA = DIM*jnrA;
775 j_coord_offsetB = DIM*jnrB;
776 j_coord_offsetC = DIM*jnrC;
777 j_coord_offsetD = DIM*jnrD;
779 /* load j atom coordinates */
780 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
781 x+j_coord_offsetC,x+j_coord_offsetD,
784 /* Calculate displacement vector */
785 dx00 = _mm256_sub_pd(ix0,jx0);
786 dy00 = _mm256_sub_pd(iy0,jy0);
787 dz00 = _mm256_sub_pd(iz0,jz0);
788 dx10 = _mm256_sub_pd(ix1,jx0);
789 dy10 = _mm256_sub_pd(iy1,jy0);
790 dz10 = _mm256_sub_pd(iz1,jz0);
791 dx20 = _mm256_sub_pd(ix2,jx0);
792 dy20 = _mm256_sub_pd(iy2,jy0);
793 dz20 = _mm256_sub_pd(iz2,jz0);
794 dx30 = _mm256_sub_pd(ix3,jx0);
795 dy30 = _mm256_sub_pd(iy3,jy0);
796 dz30 = _mm256_sub_pd(iz3,jz0);
798 /* Calculate squared distance and things based on it */
799 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
800 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
801 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
802 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
804 rinv10 = avx256_invsqrt_d(rsq10);
805 rinv20 = avx256_invsqrt_d(rsq20);
806 rinv30 = avx256_invsqrt_d(rsq30);
808 rinvsq00 = avx256_inv_d(rsq00);
809 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
810 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
811 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
813 /* Load parameters for j particles */
814 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
815 charge+jnrC+0,charge+jnrD+0);
816 vdwjidx0A = 2*vdwtype[jnrA+0];
817 vdwjidx0B = 2*vdwtype[jnrB+0];
818 vdwjidx0C = 2*vdwtype[jnrC+0];
819 vdwjidx0D = 2*vdwtype[jnrD+0];
821 fjx0 = _mm256_setzero_pd();
822 fjy0 = _mm256_setzero_pd();
823 fjz0 = _mm256_setzero_pd();
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 /* Compute parameters for interactions between i and j atoms */
830 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
831 vdwioffsetptr0+vdwjidx0B,
832 vdwioffsetptr0+vdwjidx0C,
833 vdwioffsetptr0+vdwjidx0D,
836 /* LENNARD-JONES DISPERSION/REPULSION */
838 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
839 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
843 /* Calculate temporary vectorial force */
844 tx = _mm256_mul_pd(fscal,dx00);
845 ty = _mm256_mul_pd(fscal,dy00);
846 tz = _mm256_mul_pd(fscal,dz00);
848 /* Update vectorial force */
849 fix0 = _mm256_add_pd(fix0,tx);
850 fiy0 = _mm256_add_pd(fiy0,ty);
851 fiz0 = _mm256_add_pd(fiz0,tz);
853 fjx0 = _mm256_add_pd(fjx0,tx);
854 fjy0 = _mm256_add_pd(fjy0,ty);
855 fjz0 = _mm256_add_pd(fjz0,tz);
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 /* Compute parameters for interactions between i and j atoms */
862 qq10 = _mm256_mul_pd(iq1,jq0);
864 /* REACTION-FIELD ELECTROSTATICS */
865 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
869 /* Calculate temporary vectorial force */
870 tx = _mm256_mul_pd(fscal,dx10);
871 ty = _mm256_mul_pd(fscal,dy10);
872 tz = _mm256_mul_pd(fscal,dz10);
874 /* Update vectorial force */
875 fix1 = _mm256_add_pd(fix1,tx);
876 fiy1 = _mm256_add_pd(fiy1,ty);
877 fiz1 = _mm256_add_pd(fiz1,tz);
879 fjx0 = _mm256_add_pd(fjx0,tx);
880 fjy0 = _mm256_add_pd(fjy0,ty);
881 fjz0 = _mm256_add_pd(fjz0,tz);
883 /**************************
884 * CALCULATE INTERACTIONS *
885 **************************/
887 /* Compute parameters for interactions between i and j atoms */
888 qq20 = _mm256_mul_pd(iq2,jq0);
890 /* REACTION-FIELD ELECTROSTATICS */
891 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
895 /* Calculate temporary vectorial force */
896 tx = _mm256_mul_pd(fscal,dx20);
897 ty = _mm256_mul_pd(fscal,dy20);
898 tz = _mm256_mul_pd(fscal,dz20);
900 /* Update vectorial force */
901 fix2 = _mm256_add_pd(fix2,tx);
902 fiy2 = _mm256_add_pd(fiy2,ty);
903 fiz2 = _mm256_add_pd(fiz2,tz);
905 fjx0 = _mm256_add_pd(fjx0,tx);
906 fjy0 = _mm256_add_pd(fjy0,ty);
907 fjz0 = _mm256_add_pd(fjz0,tz);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 /* Compute parameters for interactions between i and j atoms */
914 qq30 = _mm256_mul_pd(iq3,jq0);
916 /* REACTION-FIELD ELECTROSTATICS */
917 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
921 /* Calculate temporary vectorial force */
922 tx = _mm256_mul_pd(fscal,dx30);
923 ty = _mm256_mul_pd(fscal,dy30);
924 tz = _mm256_mul_pd(fscal,dz30);
926 /* Update vectorial force */
927 fix3 = _mm256_add_pd(fix3,tx);
928 fiy3 = _mm256_add_pd(fiy3,ty);
929 fiz3 = _mm256_add_pd(fiz3,tz);
931 fjx0 = _mm256_add_pd(fjx0,tx);
932 fjy0 = _mm256_add_pd(fjy0,ty);
933 fjz0 = _mm256_add_pd(fjz0,tz);
935 fjptrA = f+j_coord_offsetA;
936 fjptrB = f+j_coord_offsetB;
937 fjptrC = f+j_coord_offsetC;
938 fjptrD = f+j_coord_offsetD;
940 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
942 /* Inner loop uses 111 flops */
948 /* Get j neighbor index, and coordinate index */
949 jnrlistA = jjnr[jidx];
950 jnrlistB = jjnr[jidx+1];
951 jnrlistC = jjnr[jidx+2];
952 jnrlistD = jjnr[jidx+3];
953 /* Sign of each element will be negative for non-real atoms.
954 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
955 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
957 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
959 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
960 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
961 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
963 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
964 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
965 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
966 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
967 j_coord_offsetA = DIM*jnrA;
968 j_coord_offsetB = DIM*jnrB;
969 j_coord_offsetC = DIM*jnrC;
970 j_coord_offsetD = DIM*jnrD;
972 /* load j atom coordinates */
973 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
974 x+j_coord_offsetC,x+j_coord_offsetD,
977 /* Calculate displacement vector */
978 dx00 = _mm256_sub_pd(ix0,jx0);
979 dy00 = _mm256_sub_pd(iy0,jy0);
980 dz00 = _mm256_sub_pd(iz0,jz0);
981 dx10 = _mm256_sub_pd(ix1,jx0);
982 dy10 = _mm256_sub_pd(iy1,jy0);
983 dz10 = _mm256_sub_pd(iz1,jz0);
984 dx20 = _mm256_sub_pd(ix2,jx0);
985 dy20 = _mm256_sub_pd(iy2,jy0);
986 dz20 = _mm256_sub_pd(iz2,jz0);
987 dx30 = _mm256_sub_pd(ix3,jx0);
988 dy30 = _mm256_sub_pd(iy3,jy0);
989 dz30 = _mm256_sub_pd(iz3,jz0);
991 /* Calculate squared distance and things based on it */
992 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
993 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
994 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
995 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
997 rinv10 = avx256_invsqrt_d(rsq10);
998 rinv20 = avx256_invsqrt_d(rsq20);
999 rinv30 = avx256_invsqrt_d(rsq30);
1001 rinvsq00 = avx256_inv_d(rsq00);
1002 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1003 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1004 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1006 /* Load parameters for j particles */
1007 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1008 charge+jnrC+0,charge+jnrD+0);
1009 vdwjidx0A = 2*vdwtype[jnrA+0];
1010 vdwjidx0B = 2*vdwtype[jnrB+0];
1011 vdwjidx0C = 2*vdwtype[jnrC+0];
1012 vdwjidx0D = 2*vdwtype[jnrD+0];
1014 fjx0 = _mm256_setzero_pd();
1015 fjy0 = _mm256_setzero_pd();
1016 fjz0 = _mm256_setzero_pd();
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 /* Compute parameters for interactions between i and j atoms */
1023 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1024 vdwioffsetptr0+vdwjidx0B,
1025 vdwioffsetptr0+vdwjidx0C,
1026 vdwioffsetptr0+vdwjidx0D,
1029 /* LENNARD-JONES DISPERSION/REPULSION */
1031 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1032 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1036 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1038 /* Calculate temporary vectorial force */
1039 tx = _mm256_mul_pd(fscal,dx00);
1040 ty = _mm256_mul_pd(fscal,dy00);
1041 tz = _mm256_mul_pd(fscal,dz00);
1043 /* Update vectorial force */
1044 fix0 = _mm256_add_pd(fix0,tx);
1045 fiy0 = _mm256_add_pd(fiy0,ty);
1046 fiz0 = _mm256_add_pd(fiz0,tz);
1048 fjx0 = _mm256_add_pd(fjx0,tx);
1049 fjy0 = _mm256_add_pd(fjy0,ty);
1050 fjz0 = _mm256_add_pd(fjz0,tz);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 /* Compute parameters for interactions between i and j atoms */
1057 qq10 = _mm256_mul_pd(iq1,jq0);
1059 /* REACTION-FIELD ELECTROSTATICS */
1060 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1064 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm256_mul_pd(fscal,dx10);
1068 ty = _mm256_mul_pd(fscal,dy10);
1069 tz = _mm256_mul_pd(fscal,dz10);
1071 /* Update vectorial force */
1072 fix1 = _mm256_add_pd(fix1,tx);
1073 fiy1 = _mm256_add_pd(fiy1,ty);
1074 fiz1 = _mm256_add_pd(fiz1,tz);
1076 fjx0 = _mm256_add_pd(fjx0,tx);
1077 fjy0 = _mm256_add_pd(fjy0,ty);
1078 fjz0 = _mm256_add_pd(fjz0,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 /* Compute parameters for interactions between i and j atoms */
1085 qq20 = _mm256_mul_pd(iq2,jq0);
1087 /* REACTION-FIELD ELECTROSTATICS */
1088 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1092 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1094 /* Calculate temporary vectorial force */
1095 tx = _mm256_mul_pd(fscal,dx20);
1096 ty = _mm256_mul_pd(fscal,dy20);
1097 tz = _mm256_mul_pd(fscal,dz20);
1099 /* Update vectorial force */
1100 fix2 = _mm256_add_pd(fix2,tx);
1101 fiy2 = _mm256_add_pd(fiy2,ty);
1102 fiz2 = _mm256_add_pd(fiz2,tz);
1104 fjx0 = _mm256_add_pd(fjx0,tx);
1105 fjy0 = _mm256_add_pd(fjy0,ty);
1106 fjz0 = _mm256_add_pd(fjz0,tz);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 /* Compute parameters for interactions between i and j atoms */
1113 qq30 = _mm256_mul_pd(iq3,jq0);
1115 /* REACTION-FIELD ELECTROSTATICS */
1116 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1120 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1122 /* Calculate temporary vectorial force */
1123 tx = _mm256_mul_pd(fscal,dx30);
1124 ty = _mm256_mul_pd(fscal,dy30);
1125 tz = _mm256_mul_pd(fscal,dz30);
1127 /* Update vectorial force */
1128 fix3 = _mm256_add_pd(fix3,tx);
1129 fiy3 = _mm256_add_pd(fiy3,ty);
1130 fiz3 = _mm256_add_pd(fiz3,tz);
1132 fjx0 = _mm256_add_pd(fjx0,tx);
1133 fjy0 = _mm256_add_pd(fjy0,ty);
1134 fjz0 = _mm256_add_pd(fjz0,tz);
1136 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1137 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1138 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1139 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1141 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1143 /* Inner loop uses 111 flops */
1146 /* End of innermost loop */
1148 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1149 f+i_coord_offset,fshift+i_shift_offset);
1151 /* Increment number of inner iterations */
1152 inneriter += j_index_end - j_index_start;
1154 /* Outer loop uses 24 flops */
1157 /* Increment number of outer iterations */
1160 /* Update outer/inner flops */
1162 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);