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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
98 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
102 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
103 __m256d dummy_mask,cutoff_mask;
104 __m128 tmpmask0,tmpmask1;
105 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
106 __m256d one = _mm256_set1_pd(1.0);
107 __m256d two = _mm256_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 = _mm256_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = _mm256_set1_pd(fr->ic->k_rf);
122 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
123 crf = _mm256_set1_pd(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
131 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
132 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
133 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
135 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
136 rcutoff_scalar = fr->rcoulomb;
137 rcutoff = _mm256_set1_pd(rcutoff_scalar);
138 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
140 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
141 rvdw = _mm256_set1_pd(fr->rvdw);
143 /* Avoid stupid compiler warnings */
144 jnrA = jnrB = jnrC = jnrD = 0;
153 for(iidx=0;iidx<4*DIM;iidx++)
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
176 fix0 = _mm256_setzero_pd();
177 fiy0 = _mm256_setzero_pd();
178 fiz0 = _mm256_setzero_pd();
179 fix1 = _mm256_setzero_pd();
180 fiy1 = _mm256_setzero_pd();
181 fiz1 = _mm256_setzero_pd();
182 fix2 = _mm256_setzero_pd();
183 fiy2 = _mm256_setzero_pd();
184 fiz2 = _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);
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);
225 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
226 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
227 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
229 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
230 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
231 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
233 /* Load parameters for j particles */
234 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
235 charge+jnrC+0,charge+jnrD+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
238 vdwjidx0C = 2*vdwtype[jnrC+0];
239 vdwjidx0D = 2*vdwtype[jnrD+0];
241 fjx0 = _mm256_setzero_pd();
242 fjy0 = _mm256_setzero_pd();
243 fjz0 = _mm256_setzero_pd();
245 /**************************
246 * CALCULATE INTERACTIONS *
247 **************************/
249 if (gmx_mm256_any_lt(rsq00,rcutoff2))
252 /* Compute parameters for interactions between i and j atoms */
253 qq00 = _mm256_mul_pd(iq0,jq0);
254 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
255 vdwioffsetptr0+vdwjidx0B,
256 vdwioffsetptr0+vdwjidx0C,
257 vdwioffsetptr0+vdwjidx0D,
260 /* REACTION-FIELD ELECTROSTATICS */
261 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
262 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
264 /* LENNARD-JONES DISPERSION/REPULSION */
266 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
267 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
268 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
269 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
270 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
271 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
273 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velec = _mm256_and_pd(velec,cutoff_mask);
277 velecsum = _mm256_add_pd(velecsum,velec);
278 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
279 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
281 fscal = _mm256_add_pd(felec,fvdw);
283 fscal = _mm256_and_pd(fscal,cutoff_mask);
285 /* Calculate temporary vectorial force */
286 tx = _mm256_mul_pd(fscal,dx00);
287 ty = _mm256_mul_pd(fscal,dy00);
288 tz = _mm256_mul_pd(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm256_add_pd(fix0,tx);
292 fiy0 = _mm256_add_pd(fiy0,ty);
293 fiz0 = _mm256_add_pd(fiz0,tz);
295 fjx0 = _mm256_add_pd(fjx0,tx);
296 fjy0 = _mm256_add_pd(fjy0,ty);
297 fjz0 = _mm256_add_pd(fjz0,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 if (gmx_mm256_any_lt(rsq10,rcutoff2))
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm256_mul_pd(iq1,jq0);
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
313 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
315 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velec = _mm256_and_pd(velec,cutoff_mask);
319 velecsum = _mm256_add_pd(velecsum,velec);
323 fscal = _mm256_and_pd(fscal,cutoff_mask);
325 /* Calculate temporary vectorial force */
326 tx = _mm256_mul_pd(fscal,dx10);
327 ty = _mm256_mul_pd(fscal,dy10);
328 tz = _mm256_mul_pd(fscal,dz10);
330 /* Update vectorial force */
331 fix1 = _mm256_add_pd(fix1,tx);
332 fiy1 = _mm256_add_pd(fiy1,ty);
333 fiz1 = _mm256_add_pd(fiz1,tz);
335 fjx0 = _mm256_add_pd(fjx0,tx);
336 fjy0 = _mm256_add_pd(fjy0,ty);
337 fjz0 = _mm256_add_pd(fjz0,tz);
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
345 if (gmx_mm256_any_lt(rsq20,rcutoff2))
348 /* Compute parameters for interactions between i and j atoms */
349 qq20 = _mm256_mul_pd(iq2,jq0);
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
353 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
355 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velec = _mm256_and_pd(velec,cutoff_mask);
359 velecsum = _mm256_add_pd(velecsum,velec);
363 fscal = _mm256_and_pd(fscal,cutoff_mask);
365 /* Calculate temporary vectorial force */
366 tx = _mm256_mul_pd(fscal,dx20);
367 ty = _mm256_mul_pd(fscal,dy20);
368 tz = _mm256_mul_pd(fscal,dz20);
370 /* Update vectorial force */
371 fix2 = _mm256_add_pd(fix2,tx);
372 fiy2 = _mm256_add_pd(fiy2,ty);
373 fiz2 = _mm256_add_pd(fiz2,tz);
375 fjx0 = _mm256_add_pd(fjx0,tx);
376 fjy0 = _mm256_add_pd(fjy0,ty);
377 fjz0 = _mm256_add_pd(fjz0,tz);
381 fjptrA = f+j_coord_offsetA;
382 fjptrB = f+j_coord_offsetB;
383 fjptrC = f+j_coord_offsetC;
384 fjptrD = f+j_coord_offsetD;
386 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
388 /* Inner loop uses 129 flops */
394 /* Get j neighbor index, and coordinate index */
395 jnrlistA = jjnr[jidx];
396 jnrlistB = jjnr[jidx+1];
397 jnrlistC = jjnr[jidx+2];
398 jnrlistD = jjnr[jidx+3];
399 /* Sign of each element will be negative for non-real atoms.
400 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
401 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
403 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
405 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
406 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
407 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
409 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
410 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
411 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
412 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
413 j_coord_offsetA = DIM*jnrA;
414 j_coord_offsetB = DIM*jnrB;
415 j_coord_offsetC = DIM*jnrC;
416 j_coord_offsetD = DIM*jnrD;
418 /* load j atom coordinates */
419 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
420 x+j_coord_offsetC,x+j_coord_offsetD,
423 /* Calculate displacement vector */
424 dx00 = _mm256_sub_pd(ix0,jx0);
425 dy00 = _mm256_sub_pd(iy0,jy0);
426 dz00 = _mm256_sub_pd(iz0,jz0);
427 dx10 = _mm256_sub_pd(ix1,jx0);
428 dy10 = _mm256_sub_pd(iy1,jy0);
429 dz10 = _mm256_sub_pd(iz1,jz0);
430 dx20 = _mm256_sub_pd(ix2,jx0);
431 dy20 = _mm256_sub_pd(iy2,jy0);
432 dz20 = _mm256_sub_pd(iz2,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);
439 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
440 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
441 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
443 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
444 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
445 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
447 /* Load parameters for j particles */
448 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
449 charge+jnrC+0,charge+jnrD+0);
450 vdwjidx0A = 2*vdwtype[jnrA+0];
451 vdwjidx0B = 2*vdwtype[jnrB+0];
452 vdwjidx0C = 2*vdwtype[jnrC+0];
453 vdwjidx0D = 2*vdwtype[jnrD+0];
455 fjx0 = _mm256_setzero_pd();
456 fjy0 = _mm256_setzero_pd();
457 fjz0 = _mm256_setzero_pd();
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 if (gmx_mm256_any_lt(rsq00,rcutoff2))
466 /* Compute parameters for interactions between i and j atoms */
467 qq00 = _mm256_mul_pd(iq0,jq0);
468 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
469 vdwioffsetptr0+vdwjidx0B,
470 vdwioffsetptr0+vdwjidx0C,
471 vdwioffsetptr0+vdwjidx0D,
474 /* REACTION-FIELD ELECTROSTATICS */
475 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
476 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
478 /* LENNARD-JONES DISPERSION/REPULSION */
480 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
481 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
482 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
483 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
484 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
485 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
487 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velec = _mm256_and_pd(velec,cutoff_mask);
491 velec = _mm256_andnot_pd(dummy_mask,velec);
492 velecsum = _mm256_add_pd(velecsum,velec);
493 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
494 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
495 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
497 fscal = _mm256_add_pd(felec,fvdw);
499 fscal = _mm256_and_pd(fscal,cutoff_mask);
501 fscal = _mm256_andnot_pd(dummy_mask,fscal);
503 /* Calculate temporary vectorial force */
504 tx = _mm256_mul_pd(fscal,dx00);
505 ty = _mm256_mul_pd(fscal,dy00);
506 tz = _mm256_mul_pd(fscal,dz00);
508 /* Update vectorial force */
509 fix0 = _mm256_add_pd(fix0,tx);
510 fiy0 = _mm256_add_pd(fiy0,ty);
511 fiz0 = _mm256_add_pd(fiz0,tz);
513 fjx0 = _mm256_add_pd(fjx0,tx);
514 fjy0 = _mm256_add_pd(fjy0,ty);
515 fjz0 = _mm256_add_pd(fjz0,tz);
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
523 if (gmx_mm256_any_lt(rsq10,rcutoff2))
526 /* Compute parameters for interactions between i and j atoms */
527 qq10 = _mm256_mul_pd(iq1,jq0);
529 /* REACTION-FIELD ELECTROSTATICS */
530 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
531 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
533 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velec = _mm256_and_pd(velec,cutoff_mask);
537 velec = _mm256_andnot_pd(dummy_mask,velec);
538 velecsum = _mm256_add_pd(velecsum,velec);
542 fscal = _mm256_and_pd(fscal,cutoff_mask);
544 fscal = _mm256_andnot_pd(dummy_mask,fscal);
546 /* Calculate temporary vectorial force */
547 tx = _mm256_mul_pd(fscal,dx10);
548 ty = _mm256_mul_pd(fscal,dy10);
549 tz = _mm256_mul_pd(fscal,dz10);
551 /* Update vectorial force */
552 fix1 = _mm256_add_pd(fix1,tx);
553 fiy1 = _mm256_add_pd(fiy1,ty);
554 fiz1 = _mm256_add_pd(fiz1,tz);
556 fjx0 = _mm256_add_pd(fjx0,tx);
557 fjy0 = _mm256_add_pd(fjy0,ty);
558 fjz0 = _mm256_add_pd(fjz0,tz);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 if (gmx_mm256_any_lt(rsq20,rcutoff2))
569 /* Compute parameters for interactions between i and j atoms */
570 qq20 = _mm256_mul_pd(iq2,jq0);
572 /* REACTION-FIELD ELECTROSTATICS */
573 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
574 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
576 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velec = _mm256_and_pd(velec,cutoff_mask);
580 velec = _mm256_andnot_pd(dummy_mask,velec);
581 velecsum = _mm256_add_pd(velecsum,velec);
585 fscal = _mm256_and_pd(fscal,cutoff_mask);
587 fscal = _mm256_andnot_pd(dummy_mask,fscal);
589 /* Calculate temporary vectorial force */
590 tx = _mm256_mul_pd(fscal,dx20);
591 ty = _mm256_mul_pd(fscal,dy20);
592 tz = _mm256_mul_pd(fscal,dz20);
594 /* Update vectorial force */
595 fix2 = _mm256_add_pd(fix2,tx);
596 fiy2 = _mm256_add_pd(fiy2,ty);
597 fiz2 = _mm256_add_pd(fiz2,tz);
599 fjx0 = _mm256_add_pd(fjx0,tx);
600 fjy0 = _mm256_add_pd(fjy0,ty);
601 fjz0 = _mm256_add_pd(fjz0,tz);
605 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
606 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
607 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
608 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
610 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
612 /* Inner loop uses 129 flops */
615 /* End of innermost loop */
617 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
618 f+i_coord_offset,fshift+i_shift_offset);
621 /* Update potential energies */
622 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
623 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
625 /* Increment number of inner iterations */
626 inneriter += j_index_end - j_index_start;
628 /* Outer loop uses 20 flops */
631 /* Increment number of outer iterations */
634 /* Update outer/inner flops */
636 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
639 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
640 * Electrostatics interaction: ReactionField
641 * VdW interaction: LennardJones
642 * Geometry: Water3-Particle
643 * Calculate force/pot: Force
646 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
647 (t_nblist * gmx_restrict nlist,
648 rvec * gmx_restrict xx,
649 rvec * gmx_restrict ff,
650 t_forcerec * gmx_restrict fr,
651 t_mdatoms * gmx_restrict mdatoms,
652 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
653 t_nrnb * gmx_restrict nrnb)
655 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
656 * just 0 for non-waters.
657 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
658 * jnr indices corresponding to data put in the four positions in the SIMD register.
660 int i_shift_offset,i_coord_offset,outeriter,inneriter;
661 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
662 int jnrA,jnrB,jnrC,jnrD;
663 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
664 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
665 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
666 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
668 real *shiftvec,*fshift,*x,*f;
669 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
671 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
672 real * vdwioffsetptr0;
673 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
674 real * vdwioffsetptr1;
675 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
676 real * vdwioffsetptr2;
677 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
678 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
679 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
680 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
681 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
682 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
683 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
686 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
689 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
690 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
691 __m256d dummy_mask,cutoff_mask;
692 __m128 tmpmask0,tmpmask1;
693 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
694 __m256d one = _mm256_set1_pd(1.0);
695 __m256d two = _mm256_set1_pd(2.0);
701 jindex = nlist->jindex;
703 shiftidx = nlist->shift;
705 shiftvec = fr->shift_vec[0];
706 fshift = fr->fshift[0];
707 facel = _mm256_set1_pd(fr->epsfac);
708 charge = mdatoms->chargeA;
709 krf = _mm256_set1_pd(fr->ic->k_rf);
710 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
711 crf = _mm256_set1_pd(fr->ic->c_rf);
712 nvdwtype = fr->ntype;
714 vdwtype = mdatoms->typeA;
716 /* Setup water-specific parameters */
717 inr = nlist->iinr[0];
718 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
719 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
720 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
721 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
723 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
724 rcutoff_scalar = fr->rcoulomb;
725 rcutoff = _mm256_set1_pd(rcutoff_scalar);
726 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
728 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
729 rvdw = _mm256_set1_pd(fr->rvdw);
731 /* Avoid stupid compiler warnings */
732 jnrA = jnrB = jnrC = jnrD = 0;
741 for(iidx=0;iidx<4*DIM;iidx++)
746 /* Start outer loop over neighborlists */
747 for(iidx=0; iidx<nri; iidx++)
749 /* Load shift vector for this list */
750 i_shift_offset = DIM*shiftidx[iidx];
752 /* Load limits for loop over neighbors */
753 j_index_start = jindex[iidx];
754 j_index_end = jindex[iidx+1];
756 /* Get outer coordinate index */
758 i_coord_offset = DIM*inr;
760 /* Load i particle coords and add shift vector */
761 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
762 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
764 fix0 = _mm256_setzero_pd();
765 fiy0 = _mm256_setzero_pd();
766 fiz0 = _mm256_setzero_pd();
767 fix1 = _mm256_setzero_pd();
768 fiy1 = _mm256_setzero_pd();
769 fiz1 = _mm256_setzero_pd();
770 fix2 = _mm256_setzero_pd();
771 fiy2 = _mm256_setzero_pd();
772 fiz2 = _mm256_setzero_pd();
774 /* Start inner kernel loop */
775 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
778 /* Get j neighbor index, and coordinate index */
783 j_coord_offsetA = DIM*jnrA;
784 j_coord_offsetB = DIM*jnrB;
785 j_coord_offsetC = DIM*jnrC;
786 j_coord_offsetD = DIM*jnrD;
788 /* load j atom coordinates */
789 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
790 x+j_coord_offsetC,x+j_coord_offsetD,
793 /* Calculate displacement vector */
794 dx00 = _mm256_sub_pd(ix0,jx0);
795 dy00 = _mm256_sub_pd(iy0,jy0);
796 dz00 = _mm256_sub_pd(iz0,jz0);
797 dx10 = _mm256_sub_pd(ix1,jx0);
798 dy10 = _mm256_sub_pd(iy1,jy0);
799 dz10 = _mm256_sub_pd(iz1,jz0);
800 dx20 = _mm256_sub_pd(ix2,jx0);
801 dy20 = _mm256_sub_pd(iy2,jy0);
802 dz20 = _mm256_sub_pd(iz2,jz0);
804 /* Calculate squared distance and things based on it */
805 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
806 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
807 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
809 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
810 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
811 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
813 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
814 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
815 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
817 /* Load parameters for j particles */
818 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
819 charge+jnrC+0,charge+jnrD+0);
820 vdwjidx0A = 2*vdwtype[jnrA+0];
821 vdwjidx0B = 2*vdwtype[jnrB+0];
822 vdwjidx0C = 2*vdwtype[jnrC+0];
823 vdwjidx0D = 2*vdwtype[jnrD+0];
825 fjx0 = _mm256_setzero_pd();
826 fjy0 = _mm256_setzero_pd();
827 fjz0 = _mm256_setzero_pd();
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 if (gmx_mm256_any_lt(rsq00,rcutoff2))
836 /* Compute parameters for interactions between i and j atoms */
837 qq00 = _mm256_mul_pd(iq0,jq0);
838 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
839 vdwioffsetptr0+vdwjidx0B,
840 vdwioffsetptr0+vdwjidx0C,
841 vdwioffsetptr0+vdwjidx0D,
844 /* REACTION-FIELD ELECTROSTATICS */
845 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
847 /* LENNARD-JONES DISPERSION/REPULSION */
849 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
850 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
852 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
854 fscal = _mm256_add_pd(felec,fvdw);
856 fscal = _mm256_and_pd(fscal,cutoff_mask);
858 /* Calculate temporary vectorial force */
859 tx = _mm256_mul_pd(fscal,dx00);
860 ty = _mm256_mul_pd(fscal,dy00);
861 tz = _mm256_mul_pd(fscal,dz00);
863 /* Update vectorial force */
864 fix0 = _mm256_add_pd(fix0,tx);
865 fiy0 = _mm256_add_pd(fiy0,ty);
866 fiz0 = _mm256_add_pd(fiz0,tz);
868 fjx0 = _mm256_add_pd(fjx0,tx);
869 fjy0 = _mm256_add_pd(fjy0,ty);
870 fjz0 = _mm256_add_pd(fjz0,tz);
874 /**************************
875 * CALCULATE INTERACTIONS *
876 **************************/
878 if (gmx_mm256_any_lt(rsq10,rcutoff2))
881 /* Compute parameters for interactions between i and j atoms */
882 qq10 = _mm256_mul_pd(iq1,jq0);
884 /* REACTION-FIELD ELECTROSTATICS */
885 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
887 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
891 fscal = _mm256_and_pd(fscal,cutoff_mask);
893 /* Calculate temporary vectorial force */
894 tx = _mm256_mul_pd(fscal,dx10);
895 ty = _mm256_mul_pd(fscal,dy10);
896 tz = _mm256_mul_pd(fscal,dz10);
898 /* Update vectorial force */
899 fix1 = _mm256_add_pd(fix1,tx);
900 fiy1 = _mm256_add_pd(fiy1,ty);
901 fiz1 = _mm256_add_pd(fiz1,tz);
903 fjx0 = _mm256_add_pd(fjx0,tx);
904 fjy0 = _mm256_add_pd(fjy0,ty);
905 fjz0 = _mm256_add_pd(fjz0,tz);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 if (gmx_mm256_any_lt(rsq20,rcutoff2))
916 /* Compute parameters for interactions between i and j atoms */
917 qq20 = _mm256_mul_pd(iq2,jq0);
919 /* REACTION-FIELD ELECTROSTATICS */
920 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
922 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
926 fscal = _mm256_and_pd(fscal,cutoff_mask);
928 /* Calculate temporary vectorial force */
929 tx = _mm256_mul_pd(fscal,dx20);
930 ty = _mm256_mul_pd(fscal,dy20);
931 tz = _mm256_mul_pd(fscal,dz20);
933 /* Update vectorial force */
934 fix2 = _mm256_add_pd(fix2,tx);
935 fiy2 = _mm256_add_pd(fiy2,ty);
936 fiz2 = _mm256_add_pd(fiz2,tz);
938 fjx0 = _mm256_add_pd(fjx0,tx);
939 fjy0 = _mm256_add_pd(fjy0,ty);
940 fjz0 = _mm256_add_pd(fjz0,tz);
944 fjptrA = f+j_coord_offsetA;
945 fjptrB = f+j_coord_offsetB;
946 fjptrC = f+j_coord_offsetC;
947 fjptrD = f+j_coord_offsetD;
949 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
951 /* Inner loop uses 100 flops */
957 /* Get j neighbor index, and coordinate index */
958 jnrlistA = jjnr[jidx];
959 jnrlistB = jjnr[jidx+1];
960 jnrlistC = jjnr[jidx+2];
961 jnrlistD = jjnr[jidx+3];
962 /* Sign of each element will be negative for non-real atoms.
963 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
964 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
966 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
968 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
969 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
970 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
972 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
973 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
974 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
975 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
976 j_coord_offsetA = DIM*jnrA;
977 j_coord_offsetB = DIM*jnrB;
978 j_coord_offsetC = DIM*jnrC;
979 j_coord_offsetD = DIM*jnrD;
981 /* load j atom coordinates */
982 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
983 x+j_coord_offsetC,x+j_coord_offsetD,
986 /* Calculate displacement vector */
987 dx00 = _mm256_sub_pd(ix0,jx0);
988 dy00 = _mm256_sub_pd(iy0,jy0);
989 dz00 = _mm256_sub_pd(iz0,jz0);
990 dx10 = _mm256_sub_pd(ix1,jx0);
991 dy10 = _mm256_sub_pd(iy1,jy0);
992 dz10 = _mm256_sub_pd(iz1,jz0);
993 dx20 = _mm256_sub_pd(ix2,jx0);
994 dy20 = _mm256_sub_pd(iy2,jy0);
995 dz20 = _mm256_sub_pd(iz2,jz0);
997 /* Calculate squared distance and things based on it */
998 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
999 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1000 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1002 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1003 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1004 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1006 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1007 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1008 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1010 /* Load parameters for j particles */
1011 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1012 charge+jnrC+0,charge+jnrD+0);
1013 vdwjidx0A = 2*vdwtype[jnrA+0];
1014 vdwjidx0B = 2*vdwtype[jnrB+0];
1015 vdwjidx0C = 2*vdwtype[jnrC+0];
1016 vdwjidx0D = 2*vdwtype[jnrD+0];
1018 fjx0 = _mm256_setzero_pd();
1019 fjy0 = _mm256_setzero_pd();
1020 fjz0 = _mm256_setzero_pd();
1022 /**************************
1023 * CALCULATE INTERACTIONS *
1024 **************************/
1026 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1029 /* Compute parameters for interactions between i and j atoms */
1030 qq00 = _mm256_mul_pd(iq0,jq0);
1031 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1032 vdwioffsetptr0+vdwjidx0B,
1033 vdwioffsetptr0+vdwjidx0C,
1034 vdwioffsetptr0+vdwjidx0D,
1037 /* REACTION-FIELD ELECTROSTATICS */
1038 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1040 /* LENNARD-JONES DISPERSION/REPULSION */
1042 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1043 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1045 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1047 fscal = _mm256_add_pd(felec,fvdw);
1049 fscal = _mm256_and_pd(fscal,cutoff_mask);
1051 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1053 /* Calculate temporary vectorial force */
1054 tx = _mm256_mul_pd(fscal,dx00);
1055 ty = _mm256_mul_pd(fscal,dy00);
1056 tz = _mm256_mul_pd(fscal,dz00);
1058 /* Update vectorial force */
1059 fix0 = _mm256_add_pd(fix0,tx);
1060 fiy0 = _mm256_add_pd(fiy0,ty);
1061 fiz0 = _mm256_add_pd(fiz0,tz);
1063 fjx0 = _mm256_add_pd(fjx0,tx);
1064 fjy0 = _mm256_add_pd(fjy0,ty);
1065 fjz0 = _mm256_add_pd(fjz0,tz);
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1076 /* Compute parameters for interactions between i and j atoms */
1077 qq10 = _mm256_mul_pd(iq1,jq0);
1079 /* REACTION-FIELD ELECTROSTATICS */
1080 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1082 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1086 fscal = _mm256_and_pd(fscal,cutoff_mask);
1088 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1090 /* Calculate temporary vectorial force */
1091 tx = _mm256_mul_pd(fscal,dx10);
1092 ty = _mm256_mul_pd(fscal,dy10);
1093 tz = _mm256_mul_pd(fscal,dz10);
1095 /* Update vectorial force */
1096 fix1 = _mm256_add_pd(fix1,tx);
1097 fiy1 = _mm256_add_pd(fiy1,ty);
1098 fiz1 = _mm256_add_pd(fiz1,tz);
1100 fjx0 = _mm256_add_pd(fjx0,tx);
1101 fjy0 = _mm256_add_pd(fjy0,ty);
1102 fjz0 = _mm256_add_pd(fjz0,tz);
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1113 /* Compute parameters for interactions between i and j atoms */
1114 qq20 = _mm256_mul_pd(iq2,jq0);
1116 /* REACTION-FIELD ELECTROSTATICS */
1117 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1119 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1123 fscal = _mm256_and_pd(fscal,cutoff_mask);
1125 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1127 /* Calculate temporary vectorial force */
1128 tx = _mm256_mul_pd(fscal,dx20);
1129 ty = _mm256_mul_pd(fscal,dy20);
1130 tz = _mm256_mul_pd(fscal,dz20);
1132 /* Update vectorial force */
1133 fix2 = _mm256_add_pd(fix2,tx);
1134 fiy2 = _mm256_add_pd(fiy2,ty);
1135 fiz2 = _mm256_add_pd(fiz2,tz);
1137 fjx0 = _mm256_add_pd(fjx0,tx);
1138 fjy0 = _mm256_add_pd(fjy0,ty);
1139 fjz0 = _mm256_add_pd(fjz0,tz);
1143 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1144 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1145 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1146 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1148 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1150 /* Inner loop uses 100 flops */
1153 /* End of innermost loop */
1155 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1156 f+i_coord_offset,fshift+i_shift_offset);
1158 /* Increment number of inner iterations */
1159 inneriter += j_index_end - j_index_start;
1161 /* Outer loop uses 18 flops */
1164 /* Increment number of outer iterations */
1167 /* Update outer/inner flops */
1169 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);