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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_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
101 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
102 __m256d dummy_mask,cutoff_mask;
103 __m128 tmpmask0,tmpmask1;
104 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
105 __m256d one = _mm256_set1_pd(1.0);
106 __m256d two = _mm256_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm256_set1_pd(fr->ic->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm256_set1_pd(fr->ic->k_rf);
121 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm256_set1_pd(fr->ic->c_rf);
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
130 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
131 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
132 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
134 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
135 rcutoff_scalar = fr->ic->rcoulomb;
136 rcutoff = _mm256_set1_pd(rcutoff_scalar);
137 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
139 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
140 rvdw = _mm256_set1_pd(fr->ic->rvdw);
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
175 fix0 = _mm256_setzero_pd();
176 fiy0 = _mm256_setzero_pd();
177 fiz0 = _mm256_setzero_pd();
178 fix1 = _mm256_setzero_pd();
179 fiy1 = _mm256_setzero_pd();
180 fiz1 = _mm256_setzero_pd();
181 fix2 = _mm256_setzero_pd();
182 fiy2 = _mm256_setzero_pd();
183 fiz2 = _mm256_setzero_pd();
185 /* Reset potential sums */
186 velecsum = _mm256_setzero_pd();
187 vvdwsum = _mm256_setzero_pd();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
193 /* Get j neighbor index, and coordinate index */
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
200 j_coord_offsetC = DIM*jnrC;
201 j_coord_offsetD = DIM*jnrD;
203 /* load j atom coordinates */
204 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
205 x+j_coord_offsetC,x+j_coord_offsetD,
208 /* Calculate displacement vector */
209 dx00 = _mm256_sub_pd(ix0,jx0);
210 dy00 = _mm256_sub_pd(iy0,jy0);
211 dz00 = _mm256_sub_pd(iz0,jz0);
212 dx10 = _mm256_sub_pd(ix1,jx0);
213 dy10 = _mm256_sub_pd(iy1,jy0);
214 dz10 = _mm256_sub_pd(iz1,jz0);
215 dx20 = _mm256_sub_pd(ix2,jx0);
216 dy20 = _mm256_sub_pd(iy2,jy0);
217 dz20 = _mm256_sub_pd(iz2,jz0);
219 /* Calculate squared distance and things based on it */
220 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
221 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
222 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
224 rinv00 = avx256_invsqrt_d(rsq00);
225 rinv10 = avx256_invsqrt_d(rsq10);
226 rinv20 = avx256_invsqrt_d(rsq20);
228 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
229 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
230 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
232 /* Load parameters for j particles */
233 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
234 charge+jnrC+0,charge+jnrD+0);
235 vdwjidx0A = 2*vdwtype[jnrA+0];
236 vdwjidx0B = 2*vdwtype[jnrB+0];
237 vdwjidx0C = 2*vdwtype[jnrC+0];
238 vdwjidx0D = 2*vdwtype[jnrD+0];
240 fjx0 = _mm256_setzero_pd();
241 fjy0 = _mm256_setzero_pd();
242 fjz0 = _mm256_setzero_pd();
244 /**************************
245 * CALCULATE INTERACTIONS *
246 **************************/
248 if (gmx_mm256_any_lt(rsq00,rcutoff2))
251 /* Compute parameters for interactions between i and j atoms */
252 qq00 = _mm256_mul_pd(iq0,jq0);
253 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
254 vdwioffsetptr0+vdwjidx0B,
255 vdwioffsetptr0+vdwjidx0C,
256 vdwioffsetptr0+vdwjidx0D,
259 /* REACTION-FIELD ELECTROSTATICS */
260 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
261 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
263 /* LENNARD-JONES DISPERSION/REPULSION */
265 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
266 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
267 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
268 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) ,
269 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
270 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
272 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velec = _mm256_and_pd(velec,cutoff_mask);
276 velecsum = _mm256_add_pd(velecsum,velec);
277 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
278 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
280 fscal = _mm256_add_pd(felec,fvdw);
282 fscal = _mm256_and_pd(fscal,cutoff_mask);
284 /* Calculate temporary vectorial force */
285 tx = _mm256_mul_pd(fscal,dx00);
286 ty = _mm256_mul_pd(fscal,dy00);
287 tz = _mm256_mul_pd(fscal,dz00);
289 /* Update vectorial force */
290 fix0 = _mm256_add_pd(fix0,tx);
291 fiy0 = _mm256_add_pd(fiy0,ty);
292 fiz0 = _mm256_add_pd(fiz0,tz);
294 fjx0 = _mm256_add_pd(fjx0,tx);
295 fjy0 = _mm256_add_pd(fjy0,ty);
296 fjz0 = _mm256_add_pd(fjz0,tz);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 if (gmx_mm256_any_lt(rsq10,rcutoff2))
307 /* Compute parameters for interactions between i and j atoms */
308 qq10 = _mm256_mul_pd(iq1,jq0);
310 /* REACTION-FIELD ELECTROSTATICS */
311 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
312 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
314 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velec = _mm256_and_pd(velec,cutoff_mask);
318 velecsum = _mm256_add_pd(velecsum,velec);
322 fscal = _mm256_and_pd(fscal,cutoff_mask);
324 /* Calculate temporary vectorial force */
325 tx = _mm256_mul_pd(fscal,dx10);
326 ty = _mm256_mul_pd(fscal,dy10);
327 tz = _mm256_mul_pd(fscal,dz10);
329 /* Update vectorial force */
330 fix1 = _mm256_add_pd(fix1,tx);
331 fiy1 = _mm256_add_pd(fiy1,ty);
332 fiz1 = _mm256_add_pd(fiz1,tz);
334 fjx0 = _mm256_add_pd(fjx0,tx);
335 fjy0 = _mm256_add_pd(fjy0,ty);
336 fjz0 = _mm256_add_pd(fjz0,tz);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 if (gmx_mm256_any_lt(rsq20,rcutoff2))
347 /* Compute parameters for interactions between i and j atoms */
348 qq20 = _mm256_mul_pd(iq2,jq0);
350 /* REACTION-FIELD ELECTROSTATICS */
351 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
352 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
354 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velec = _mm256_and_pd(velec,cutoff_mask);
358 velecsum = _mm256_add_pd(velecsum,velec);
362 fscal = _mm256_and_pd(fscal,cutoff_mask);
364 /* Calculate temporary vectorial force */
365 tx = _mm256_mul_pd(fscal,dx20);
366 ty = _mm256_mul_pd(fscal,dy20);
367 tz = _mm256_mul_pd(fscal,dz20);
369 /* Update vectorial force */
370 fix2 = _mm256_add_pd(fix2,tx);
371 fiy2 = _mm256_add_pd(fiy2,ty);
372 fiz2 = _mm256_add_pd(fiz2,tz);
374 fjx0 = _mm256_add_pd(fjx0,tx);
375 fjy0 = _mm256_add_pd(fjy0,ty);
376 fjz0 = _mm256_add_pd(fjz0,tz);
380 fjptrA = f+j_coord_offsetA;
381 fjptrB = f+j_coord_offsetB;
382 fjptrC = f+j_coord_offsetC;
383 fjptrD = f+j_coord_offsetD;
385 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
387 /* Inner loop uses 129 flops */
393 /* Get j neighbor index, and coordinate index */
394 jnrlistA = jjnr[jidx];
395 jnrlistB = jjnr[jidx+1];
396 jnrlistC = jjnr[jidx+2];
397 jnrlistD = jjnr[jidx+3];
398 /* Sign of each element will be negative for non-real atoms.
399 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
400 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
402 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
404 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
405 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
406 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
408 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
409 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
410 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
411 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
412 j_coord_offsetA = DIM*jnrA;
413 j_coord_offsetB = DIM*jnrB;
414 j_coord_offsetC = DIM*jnrC;
415 j_coord_offsetD = DIM*jnrD;
417 /* load j atom coordinates */
418 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
419 x+j_coord_offsetC,x+j_coord_offsetD,
422 /* Calculate displacement vector */
423 dx00 = _mm256_sub_pd(ix0,jx0);
424 dy00 = _mm256_sub_pd(iy0,jy0);
425 dz00 = _mm256_sub_pd(iz0,jz0);
426 dx10 = _mm256_sub_pd(ix1,jx0);
427 dy10 = _mm256_sub_pd(iy1,jy0);
428 dz10 = _mm256_sub_pd(iz1,jz0);
429 dx20 = _mm256_sub_pd(ix2,jx0);
430 dy20 = _mm256_sub_pd(iy2,jy0);
431 dz20 = _mm256_sub_pd(iz2,jz0);
433 /* Calculate squared distance and things based on it */
434 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
435 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
436 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
438 rinv00 = avx256_invsqrt_d(rsq00);
439 rinv10 = avx256_invsqrt_d(rsq10);
440 rinv20 = avx256_invsqrt_d(rsq20);
442 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
443 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
444 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
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 if (gmx_mm256_any_lt(rsq00,rcutoff2))
465 /* Compute parameters for interactions between i and j atoms */
466 qq00 = _mm256_mul_pd(iq0,jq0);
467 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
468 vdwioffsetptr0+vdwjidx0B,
469 vdwioffsetptr0+vdwjidx0C,
470 vdwioffsetptr0+vdwjidx0D,
473 /* REACTION-FIELD ELECTROSTATICS */
474 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
475 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
477 /* LENNARD-JONES DISPERSION/REPULSION */
479 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
480 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
481 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
482 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) ,
483 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
484 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
486 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm256_and_pd(velec,cutoff_mask);
490 velec = _mm256_andnot_pd(dummy_mask,velec);
491 velecsum = _mm256_add_pd(velecsum,velec);
492 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
493 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
494 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
496 fscal = _mm256_add_pd(felec,fvdw);
498 fscal = _mm256_and_pd(fscal,cutoff_mask);
500 fscal = _mm256_andnot_pd(dummy_mask,fscal);
502 /* Calculate temporary vectorial force */
503 tx = _mm256_mul_pd(fscal,dx00);
504 ty = _mm256_mul_pd(fscal,dy00);
505 tz = _mm256_mul_pd(fscal,dz00);
507 /* Update vectorial force */
508 fix0 = _mm256_add_pd(fix0,tx);
509 fiy0 = _mm256_add_pd(fiy0,ty);
510 fiz0 = _mm256_add_pd(fiz0,tz);
512 fjx0 = _mm256_add_pd(fjx0,tx);
513 fjy0 = _mm256_add_pd(fjy0,ty);
514 fjz0 = _mm256_add_pd(fjz0,tz);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 if (gmx_mm256_any_lt(rsq10,rcutoff2))
525 /* Compute parameters for interactions between i and j atoms */
526 qq10 = _mm256_mul_pd(iq1,jq0);
528 /* REACTION-FIELD ELECTROSTATICS */
529 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
530 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
532 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velec = _mm256_and_pd(velec,cutoff_mask);
536 velec = _mm256_andnot_pd(dummy_mask,velec);
537 velecsum = _mm256_add_pd(velecsum,velec);
541 fscal = _mm256_and_pd(fscal,cutoff_mask);
543 fscal = _mm256_andnot_pd(dummy_mask,fscal);
545 /* Calculate temporary vectorial force */
546 tx = _mm256_mul_pd(fscal,dx10);
547 ty = _mm256_mul_pd(fscal,dy10);
548 tz = _mm256_mul_pd(fscal,dz10);
550 /* Update vectorial force */
551 fix1 = _mm256_add_pd(fix1,tx);
552 fiy1 = _mm256_add_pd(fiy1,ty);
553 fiz1 = _mm256_add_pd(fiz1,tz);
555 fjx0 = _mm256_add_pd(fjx0,tx);
556 fjy0 = _mm256_add_pd(fjy0,ty);
557 fjz0 = _mm256_add_pd(fjz0,tz);
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 if (gmx_mm256_any_lt(rsq20,rcutoff2))
568 /* Compute parameters for interactions between i and j atoms */
569 qq20 = _mm256_mul_pd(iq2,jq0);
571 /* REACTION-FIELD ELECTROSTATICS */
572 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
573 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
575 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
577 /* Update potential sum for this i atom from the interaction with this j atom. */
578 velec = _mm256_and_pd(velec,cutoff_mask);
579 velec = _mm256_andnot_pd(dummy_mask,velec);
580 velecsum = _mm256_add_pd(velecsum,velec);
584 fscal = _mm256_and_pd(fscal,cutoff_mask);
586 fscal = _mm256_andnot_pd(dummy_mask,fscal);
588 /* Calculate temporary vectorial force */
589 tx = _mm256_mul_pd(fscal,dx20);
590 ty = _mm256_mul_pd(fscal,dy20);
591 tz = _mm256_mul_pd(fscal,dz20);
593 /* Update vectorial force */
594 fix2 = _mm256_add_pd(fix2,tx);
595 fiy2 = _mm256_add_pd(fiy2,ty);
596 fiz2 = _mm256_add_pd(fiz2,tz);
598 fjx0 = _mm256_add_pd(fjx0,tx);
599 fjy0 = _mm256_add_pd(fjy0,ty);
600 fjz0 = _mm256_add_pd(fjz0,tz);
604 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
605 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
606 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
607 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
609 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
611 /* Inner loop uses 129 flops */
614 /* End of innermost loop */
616 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
617 f+i_coord_offset,fshift+i_shift_offset);
620 /* Update potential energies */
621 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
622 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
624 /* Increment number of inner iterations */
625 inneriter += j_index_end - j_index_start;
627 /* Outer loop uses 20 flops */
630 /* Increment number of outer iterations */
633 /* Update outer/inner flops */
635 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
638 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
639 * Electrostatics interaction: ReactionField
640 * VdW interaction: LennardJones
641 * Geometry: Water3-Particle
642 * Calculate force/pot: Force
645 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
646 (t_nblist * gmx_restrict nlist,
647 rvec * gmx_restrict xx,
648 rvec * gmx_restrict ff,
649 struct t_forcerec * gmx_restrict fr,
650 t_mdatoms * gmx_restrict mdatoms,
651 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
652 t_nrnb * gmx_restrict nrnb)
654 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
655 * just 0 for non-waters.
656 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
657 * jnr indices corresponding to data put in the four positions in the SIMD register.
659 int i_shift_offset,i_coord_offset,outeriter,inneriter;
660 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
661 int jnrA,jnrB,jnrC,jnrD;
662 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
663 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
664 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
665 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
667 real *shiftvec,*fshift,*x,*f;
668 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
670 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
671 real * vdwioffsetptr0;
672 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
673 real * vdwioffsetptr1;
674 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
675 real * vdwioffsetptr2;
676 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
677 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
678 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
679 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
680 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
681 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
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->ic->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 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
718 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
719 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
720 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
722 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
723 rcutoff_scalar = fr->ic->rcoulomb;
724 rcutoff = _mm256_set1_pd(rcutoff_scalar);
725 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
727 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
728 rvdw = _mm256_set1_pd(fr->ic->rvdw);
730 /* Avoid stupid compiler warnings */
731 jnrA = jnrB = jnrC = jnrD = 0;
740 for(iidx=0;iidx<4*DIM;iidx++)
745 /* Start outer loop over neighborlists */
746 for(iidx=0; iidx<nri; iidx++)
748 /* Load shift vector for this list */
749 i_shift_offset = DIM*shiftidx[iidx];
751 /* Load limits for loop over neighbors */
752 j_index_start = jindex[iidx];
753 j_index_end = jindex[iidx+1];
755 /* Get outer coordinate index */
757 i_coord_offset = DIM*inr;
759 /* Load i particle coords and add shift vector */
760 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
761 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
763 fix0 = _mm256_setzero_pd();
764 fiy0 = _mm256_setzero_pd();
765 fiz0 = _mm256_setzero_pd();
766 fix1 = _mm256_setzero_pd();
767 fiy1 = _mm256_setzero_pd();
768 fiz1 = _mm256_setzero_pd();
769 fix2 = _mm256_setzero_pd();
770 fiy2 = _mm256_setzero_pd();
771 fiz2 = _mm256_setzero_pd();
773 /* Start inner kernel loop */
774 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
777 /* Get j neighbor index, and coordinate index */
782 j_coord_offsetA = DIM*jnrA;
783 j_coord_offsetB = DIM*jnrB;
784 j_coord_offsetC = DIM*jnrC;
785 j_coord_offsetD = DIM*jnrD;
787 /* load j atom coordinates */
788 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
789 x+j_coord_offsetC,x+j_coord_offsetD,
792 /* Calculate displacement vector */
793 dx00 = _mm256_sub_pd(ix0,jx0);
794 dy00 = _mm256_sub_pd(iy0,jy0);
795 dz00 = _mm256_sub_pd(iz0,jz0);
796 dx10 = _mm256_sub_pd(ix1,jx0);
797 dy10 = _mm256_sub_pd(iy1,jy0);
798 dz10 = _mm256_sub_pd(iz1,jz0);
799 dx20 = _mm256_sub_pd(ix2,jx0);
800 dy20 = _mm256_sub_pd(iy2,jy0);
801 dz20 = _mm256_sub_pd(iz2,jz0);
803 /* Calculate squared distance and things based on it */
804 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
805 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
806 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
808 rinv00 = avx256_invsqrt_d(rsq00);
809 rinv10 = avx256_invsqrt_d(rsq10);
810 rinv20 = avx256_invsqrt_d(rsq20);
812 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
813 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
814 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
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 if (gmx_mm256_any_lt(rsq00,rcutoff2))
835 /* Compute parameters for interactions between i and j atoms */
836 qq00 = _mm256_mul_pd(iq0,jq0);
837 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
838 vdwioffsetptr0+vdwjidx0B,
839 vdwioffsetptr0+vdwjidx0C,
840 vdwioffsetptr0+vdwjidx0D,
843 /* REACTION-FIELD ELECTROSTATICS */
844 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
846 /* LENNARD-JONES DISPERSION/REPULSION */
848 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
849 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
851 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
853 fscal = _mm256_add_pd(felec,fvdw);
855 fscal = _mm256_and_pd(fscal,cutoff_mask);
857 /* Calculate temporary vectorial force */
858 tx = _mm256_mul_pd(fscal,dx00);
859 ty = _mm256_mul_pd(fscal,dy00);
860 tz = _mm256_mul_pd(fscal,dz00);
862 /* Update vectorial force */
863 fix0 = _mm256_add_pd(fix0,tx);
864 fiy0 = _mm256_add_pd(fiy0,ty);
865 fiz0 = _mm256_add_pd(fiz0,tz);
867 fjx0 = _mm256_add_pd(fjx0,tx);
868 fjy0 = _mm256_add_pd(fjy0,ty);
869 fjz0 = _mm256_add_pd(fjz0,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 if (gmx_mm256_any_lt(rsq10,rcutoff2))
880 /* Compute parameters for interactions between i and j atoms */
881 qq10 = _mm256_mul_pd(iq1,jq0);
883 /* REACTION-FIELD ELECTROSTATICS */
884 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
886 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
890 fscal = _mm256_and_pd(fscal,cutoff_mask);
892 /* Calculate temporary vectorial force */
893 tx = _mm256_mul_pd(fscal,dx10);
894 ty = _mm256_mul_pd(fscal,dy10);
895 tz = _mm256_mul_pd(fscal,dz10);
897 /* Update vectorial force */
898 fix1 = _mm256_add_pd(fix1,tx);
899 fiy1 = _mm256_add_pd(fiy1,ty);
900 fiz1 = _mm256_add_pd(fiz1,tz);
902 fjx0 = _mm256_add_pd(fjx0,tx);
903 fjy0 = _mm256_add_pd(fjy0,ty);
904 fjz0 = _mm256_add_pd(fjz0,tz);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 if (gmx_mm256_any_lt(rsq20,rcutoff2))
915 /* Compute parameters for interactions between i and j atoms */
916 qq20 = _mm256_mul_pd(iq2,jq0);
918 /* REACTION-FIELD ELECTROSTATICS */
919 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
921 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
925 fscal = _mm256_and_pd(fscal,cutoff_mask);
927 /* Calculate temporary vectorial force */
928 tx = _mm256_mul_pd(fscal,dx20);
929 ty = _mm256_mul_pd(fscal,dy20);
930 tz = _mm256_mul_pd(fscal,dz20);
932 /* Update vectorial force */
933 fix2 = _mm256_add_pd(fix2,tx);
934 fiy2 = _mm256_add_pd(fiy2,ty);
935 fiz2 = _mm256_add_pd(fiz2,tz);
937 fjx0 = _mm256_add_pd(fjx0,tx);
938 fjy0 = _mm256_add_pd(fjy0,ty);
939 fjz0 = _mm256_add_pd(fjz0,tz);
943 fjptrA = f+j_coord_offsetA;
944 fjptrB = f+j_coord_offsetB;
945 fjptrC = f+j_coord_offsetC;
946 fjptrD = f+j_coord_offsetD;
948 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
950 /* Inner loop uses 100 flops */
956 /* Get j neighbor index, and coordinate index */
957 jnrlistA = jjnr[jidx];
958 jnrlistB = jjnr[jidx+1];
959 jnrlistC = jjnr[jidx+2];
960 jnrlistD = jjnr[jidx+3];
961 /* Sign of each element will be negative for non-real atoms.
962 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
963 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
965 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
967 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
968 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
969 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
971 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
972 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
973 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
974 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
975 j_coord_offsetA = DIM*jnrA;
976 j_coord_offsetB = DIM*jnrB;
977 j_coord_offsetC = DIM*jnrC;
978 j_coord_offsetD = DIM*jnrD;
980 /* load j atom coordinates */
981 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
982 x+j_coord_offsetC,x+j_coord_offsetD,
985 /* Calculate displacement vector */
986 dx00 = _mm256_sub_pd(ix0,jx0);
987 dy00 = _mm256_sub_pd(iy0,jy0);
988 dz00 = _mm256_sub_pd(iz0,jz0);
989 dx10 = _mm256_sub_pd(ix1,jx0);
990 dy10 = _mm256_sub_pd(iy1,jy0);
991 dz10 = _mm256_sub_pd(iz1,jz0);
992 dx20 = _mm256_sub_pd(ix2,jx0);
993 dy20 = _mm256_sub_pd(iy2,jy0);
994 dz20 = _mm256_sub_pd(iz2,jz0);
996 /* Calculate squared distance and things based on it */
997 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
998 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
999 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1001 rinv00 = avx256_invsqrt_d(rsq00);
1002 rinv10 = avx256_invsqrt_d(rsq10);
1003 rinv20 = avx256_invsqrt_d(rsq20);
1005 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1006 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1007 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
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 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1028 /* Compute parameters for interactions between i and j atoms */
1029 qq00 = _mm256_mul_pd(iq0,jq0);
1030 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1031 vdwioffsetptr0+vdwjidx0B,
1032 vdwioffsetptr0+vdwjidx0C,
1033 vdwioffsetptr0+vdwjidx0D,
1036 /* REACTION-FIELD ELECTROSTATICS */
1037 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1039 /* LENNARD-JONES DISPERSION/REPULSION */
1041 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1042 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1044 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1046 fscal = _mm256_add_pd(felec,fvdw);
1048 fscal = _mm256_and_pd(fscal,cutoff_mask);
1050 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1052 /* Calculate temporary vectorial force */
1053 tx = _mm256_mul_pd(fscal,dx00);
1054 ty = _mm256_mul_pd(fscal,dy00);
1055 tz = _mm256_mul_pd(fscal,dz00);
1057 /* Update vectorial force */
1058 fix0 = _mm256_add_pd(fix0,tx);
1059 fiy0 = _mm256_add_pd(fiy0,ty);
1060 fiz0 = _mm256_add_pd(fiz0,tz);
1062 fjx0 = _mm256_add_pd(fjx0,tx);
1063 fjy0 = _mm256_add_pd(fjy0,ty);
1064 fjz0 = _mm256_add_pd(fjz0,tz);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1075 /* Compute parameters for interactions between i and j atoms */
1076 qq10 = _mm256_mul_pd(iq1,jq0);
1078 /* REACTION-FIELD ELECTROSTATICS */
1079 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1081 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1085 fscal = _mm256_and_pd(fscal,cutoff_mask);
1087 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1089 /* Calculate temporary vectorial force */
1090 tx = _mm256_mul_pd(fscal,dx10);
1091 ty = _mm256_mul_pd(fscal,dy10);
1092 tz = _mm256_mul_pd(fscal,dz10);
1094 /* Update vectorial force */
1095 fix1 = _mm256_add_pd(fix1,tx);
1096 fiy1 = _mm256_add_pd(fiy1,ty);
1097 fiz1 = _mm256_add_pd(fiz1,tz);
1099 fjx0 = _mm256_add_pd(fjx0,tx);
1100 fjy0 = _mm256_add_pd(fjy0,ty);
1101 fjz0 = _mm256_add_pd(fjz0,tz);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1112 /* Compute parameters for interactions between i and j atoms */
1113 qq20 = _mm256_mul_pd(iq2,jq0);
1115 /* REACTION-FIELD ELECTROSTATICS */
1116 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1118 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1122 fscal = _mm256_and_pd(fscal,cutoff_mask);
1124 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1126 /* Calculate temporary vectorial force */
1127 tx = _mm256_mul_pd(fscal,dx20);
1128 ty = _mm256_mul_pd(fscal,dy20);
1129 tz = _mm256_mul_pd(fscal,dz20);
1131 /* Update vectorial force */
1132 fix2 = _mm256_add_pd(fix2,tx);
1133 fiy2 = _mm256_add_pd(fiy2,ty);
1134 fiz2 = _mm256_add_pd(fiz2,tz);
1136 fjx0 = _mm256_add_pd(fjx0,tx);
1137 fjy0 = _mm256_add_pd(fjy0,ty);
1138 fjz0 = _mm256_add_pd(fjz0,tz);
1142 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1143 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1144 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1145 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1147 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1149 /* Inner loop uses 100 flops */
1152 /* End of innermost loop */
1154 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1155 f+i_coord_offset,fshift+i_shift_offset);
1157 /* Increment number of inner iterations */
1158 inneriter += j_index_end - j_index_start;
1160 /* Outer loop uses 18 flops */
1163 /* Increment number of outer iterations */
1166 /* Update outer/inner flops */
1168 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);