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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/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
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->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 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
133 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
134 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
135 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm256_set1_pd(rcutoff_scalar);
140 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
142 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
143 rvdw = _mm256_set1_pd(fr->rvdw);
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm256_setzero_pd();
179 fiy0 = _mm256_setzero_pd();
180 fiz0 = _mm256_setzero_pd();
181 fix1 = _mm256_setzero_pd();
182 fiy1 = _mm256_setzero_pd();
183 fiz1 = _mm256_setzero_pd();
184 fix2 = _mm256_setzero_pd();
185 fiy2 = _mm256_setzero_pd();
186 fiz2 = _mm256_setzero_pd();
188 /* Reset potential sums */
189 velecsum = _mm256_setzero_pd();
190 vvdwsum = _mm256_setzero_pd();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
211 /* Calculate displacement vector */
212 dx00 = _mm256_sub_pd(ix0,jx0);
213 dy00 = _mm256_sub_pd(iy0,jy0);
214 dz00 = _mm256_sub_pd(iz0,jz0);
215 dx10 = _mm256_sub_pd(ix1,jx0);
216 dy10 = _mm256_sub_pd(iy1,jy0);
217 dz10 = _mm256_sub_pd(iz1,jz0);
218 dx20 = _mm256_sub_pd(ix2,jx0);
219 dy20 = _mm256_sub_pd(iy2,jy0);
220 dz20 = _mm256_sub_pd(iz2,jz0);
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
224 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
225 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
227 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
228 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
229 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
231 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
232 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
233 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
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 if (gmx_mm256_any_lt(rsq00,rcutoff2))
254 /* Compute parameters for interactions between i and j atoms */
255 qq00 = _mm256_mul_pd(iq0,jq0);
256 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
257 vdwioffsetptr0+vdwjidx0B,
258 vdwioffsetptr0+vdwjidx0C,
259 vdwioffsetptr0+vdwjidx0D,
262 /* REACTION-FIELD ELECTROSTATICS */
263 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
264 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
266 /* LENNARD-JONES DISPERSION/REPULSION */
268 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
269 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
270 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
271 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) ,
272 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
273 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
275 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velec = _mm256_and_pd(velec,cutoff_mask);
279 velecsum = _mm256_add_pd(velecsum,velec);
280 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
281 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
283 fscal = _mm256_add_pd(felec,fvdw);
285 fscal = _mm256_and_pd(fscal,cutoff_mask);
287 /* Calculate temporary vectorial force */
288 tx = _mm256_mul_pd(fscal,dx00);
289 ty = _mm256_mul_pd(fscal,dy00);
290 tz = _mm256_mul_pd(fscal,dz00);
292 /* Update vectorial force */
293 fix0 = _mm256_add_pd(fix0,tx);
294 fiy0 = _mm256_add_pd(fiy0,ty);
295 fiz0 = _mm256_add_pd(fiz0,tz);
297 fjx0 = _mm256_add_pd(fjx0,tx);
298 fjy0 = _mm256_add_pd(fjy0,ty);
299 fjz0 = _mm256_add_pd(fjz0,tz);
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 if (gmx_mm256_any_lt(rsq10,rcutoff2))
310 /* Compute parameters for interactions between i and j atoms */
311 qq10 = _mm256_mul_pd(iq1,jq0);
313 /* REACTION-FIELD ELECTROSTATICS */
314 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
315 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
317 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velec = _mm256_and_pd(velec,cutoff_mask);
321 velecsum = _mm256_add_pd(velecsum,velec);
325 fscal = _mm256_and_pd(fscal,cutoff_mask);
327 /* Calculate temporary vectorial force */
328 tx = _mm256_mul_pd(fscal,dx10);
329 ty = _mm256_mul_pd(fscal,dy10);
330 tz = _mm256_mul_pd(fscal,dz10);
332 /* Update vectorial force */
333 fix1 = _mm256_add_pd(fix1,tx);
334 fiy1 = _mm256_add_pd(fiy1,ty);
335 fiz1 = _mm256_add_pd(fiz1,tz);
337 fjx0 = _mm256_add_pd(fjx0,tx);
338 fjy0 = _mm256_add_pd(fjy0,ty);
339 fjz0 = _mm256_add_pd(fjz0,tz);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 if (gmx_mm256_any_lt(rsq20,rcutoff2))
350 /* Compute parameters for interactions between i and j atoms */
351 qq20 = _mm256_mul_pd(iq2,jq0);
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
355 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
357 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm256_and_pd(velec,cutoff_mask);
361 velecsum = _mm256_add_pd(velecsum,velec);
365 fscal = _mm256_and_pd(fscal,cutoff_mask);
367 /* Calculate temporary vectorial force */
368 tx = _mm256_mul_pd(fscal,dx20);
369 ty = _mm256_mul_pd(fscal,dy20);
370 tz = _mm256_mul_pd(fscal,dz20);
372 /* Update vectorial force */
373 fix2 = _mm256_add_pd(fix2,tx);
374 fiy2 = _mm256_add_pd(fiy2,ty);
375 fiz2 = _mm256_add_pd(fiz2,tz);
377 fjx0 = _mm256_add_pd(fjx0,tx);
378 fjy0 = _mm256_add_pd(fjy0,ty);
379 fjz0 = _mm256_add_pd(fjz0,tz);
383 fjptrA = f+j_coord_offsetA;
384 fjptrB = f+j_coord_offsetB;
385 fjptrC = f+j_coord_offsetC;
386 fjptrD = f+j_coord_offsetD;
388 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
390 /* Inner loop uses 129 flops */
396 /* Get j neighbor index, and coordinate index */
397 jnrlistA = jjnr[jidx];
398 jnrlistB = jjnr[jidx+1];
399 jnrlistC = jjnr[jidx+2];
400 jnrlistD = jjnr[jidx+3];
401 /* Sign of each element will be negative for non-real atoms.
402 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
403 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
405 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
407 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
408 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
409 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
411 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
412 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
413 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
414 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
415 j_coord_offsetA = DIM*jnrA;
416 j_coord_offsetB = DIM*jnrB;
417 j_coord_offsetC = DIM*jnrC;
418 j_coord_offsetD = DIM*jnrD;
420 /* load j atom coordinates */
421 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
422 x+j_coord_offsetC,x+j_coord_offsetD,
425 /* Calculate displacement vector */
426 dx00 = _mm256_sub_pd(ix0,jx0);
427 dy00 = _mm256_sub_pd(iy0,jy0);
428 dz00 = _mm256_sub_pd(iz0,jz0);
429 dx10 = _mm256_sub_pd(ix1,jx0);
430 dy10 = _mm256_sub_pd(iy1,jy0);
431 dz10 = _mm256_sub_pd(iz1,jz0);
432 dx20 = _mm256_sub_pd(ix2,jx0);
433 dy20 = _mm256_sub_pd(iy2,jy0);
434 dz20 = _mm256_sub_pd(iz2,jz0);
436 /* Calculate squared distance and things based on it */
437 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
438 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
439 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
441 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
442 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
443 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
445 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
446 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
447 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
449 /* Load parameters for j particles */
450 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
451 charge+jnrC+0,charge+jnrD+0);
452 vdwjidx0A = 2*vdwtype[jnrA+0];
453 vdwjidx0B = 2*vdwtype[jnrB+0];
454 vdwjidx0C = 2*vdwtype[jnrC+0];
455 vdwjidx0D = 2*vdwtype[jnrD+0];
457 fjx0 = _mm256_setzero_pd();
458 fjy0 = _mm256_setzero_pd();
459 fjz0 = _mm256_setzero_pd();
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 if (gmx_mm256_any_lt(rsq00,rcutoff2))
468 /* Compute parameters for interactions between i and j atoms */
469 qq00 = _mm256_mul_pd(iq0,jq0);
470 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
471 vdwioffsetptr0+vdwjidx0B,
472 vdwioffsetptr0+vdwjidx0C,
473 vdwioffsetptr0+vdwjidx0D,
476 /* REACTION-FIELD ELECTROSTATICS */
477 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
478 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
480 /* LENNARD-JONES DISPERSION/REPULSION */
482 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
483 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
484 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
485 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) ,
486 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
487 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
489 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velec = _mm256_and_pd(velec,cutoff_mask);
493 velec = _mm256_andnot_pd(dummy_mask,velec);
494 velecsum = _mm256_add_pd(velecsum,velec);
495 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
496 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
497 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
499 fscal = _mm256_add_pd(felec,fvdw);
501 fscal = _mm256_and_pd(fscal,cutoff_mask);
503 fscal = _mm256_andnot_pd(dummy_mask,fscal);
505 /* Calculate temporary vectorial force */
506 tx = _mm256_mul_pd(fscal,dx00);
507 ty = _mm256_mul_pd(fscal,dy00);
508 tz = _mm256_mul_pd(fscal,dz00);
510 /* Update vectorial force */
511 fix0 = _mm256_add_pd(fix0,tx);
512 fiy0 = _mm256_add_pd(fiy0,ty);
513 fiz0 = _mm256_add_pd(fiz0,tz);
515 fjx0 = _mm256_add_pd(fjx0,tx);
516 fjy0 = _mm256_add_pd(fjy0,ty);
517 fjz0 = _mm256_add_pd(fjz0,tz);
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 if (gmx_mm256_any_lt(rsq10,rcutoff2))
528 /* Compute parameters for interactions between i and j atoms */
529 qq10 = _mm256_mul_pd(iq1,jq0);
531 /* REACTION-FIELD ELECTROSTATICS */
532 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
533 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
535 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velec = _mm256_and_pd(velec,cutoff_mask);
539 velec = _mm256_andnot_pd(dummy_mask,velec);
540 velecsum = _mm256_add_pd(velecsum,velec);
544 fscal = _mm256_and_pd(fscal,cutoff_mask);
546 fscal = _mm256_andnot_pd(dummy_mask,fscal);
548 /* Calculate temporary vectorial force */
549 tx = _mm256_mul_pd(fscal,dx10);
550 ty = _mm256_mul_pd(fscal,dy10);
551 tz = _mm256_mul_pd(fscal,dz10);
553 /* Update vectorial force */
554 fix1 = _mm256_add_pd(fix1,tx);
555 fiy1 = _mm256_add_pd(fiy1,ty);
556 fiz1 = _mm256_add_pd(fiz1,tz);
558 fjx0 = _mm256_add_pd(fjx0,tx);
559 fjy0 = _mm256_add_pd(fjy0,ty);
560 fjz0 = _mm256_add_pd(fjz0,tz);
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 if (gmx_mm256_any_lt(rsq20,rcutoff2))
571 /* Compute parameters for interactions between i and j atoms */
572 qq20 = _mm256_mul_pd(iq2,jq0);
574 /* REACTION-FIELD ELECTROSTATICS */
575 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
576 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
578 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _mm256_and_pd(velec,cutoff_mask);
582 velec = _mm256_andnot_pd(dummy_mask,velec);
583 velecsum = _mm256_add_pd(velecsum,velec);
587 fscal = _mm256_and_pd(fscal,cutoff_mask);
589 fscal = _mm256_andnot_pd(dummy_mask,fscal);
591 /* Calculate temporary vectorial force */
592 tx = _mm256_mul_pd(fscal,dx20);
593 ty = _mm256_mul_pd(fscal,dy20);
594 tz = _mm256_mul_pd(fscal,dz20);
596 /* Update vectorial force */
597 fix2 = _mm256_add_pd(fix2,tx);
598 fiy2 = _mm256_add_pd(fiy2,ty);
599 fiz2 = _mm256_add_pd(fiz2,tz);
601 fjx0 = _mm256_add_pd(fjx0,tx);
602 fjy0 = _mm256_add_pd(fjy0,ty);
603 fjz0 = _mm256_add_pd(fjz0,tz);
607 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
608 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
609 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
610 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
612 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
614 /* Inner loop uses 129 flops */
617 /* End of innermost loop */
619 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
620 f+i_coord_offset,fshift+i_shift_offset);
623 /* Update potential energies */
624 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
625 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
627 /* Increment number of inner iterations */
628 inneriter += j_index_end - j_index_start;
630 /* Outer loop uses 20 flops */
633 /* Increment number of outer iterations */
636 /* Update outer/inner flops */
638 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
641 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
642 * Electrostatics interaction: ReactionField
643 * VdW interaction: LennardJones
644 * Geometry: Water3-Particle
645 * Calculate force/pot: Force
648 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
649 (t_nblist * gmx_restrict nlist,
650 rvec * gmx_restrict xx,
651 rvec * gmx_restrict ff,
652 t_forcerec * gmx_restrict fr,
653 t_mdatoms * gmx_restrict mdatoms,
654 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
655 t_nrnb * gmx_restrict nrnb)
657 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
658 * just 0 for non-waters.
659 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
660 * jnr indices corresponding to data put in the four positions in the SIMD register.
662 int i_shift_offset,i_coord_offset,outeriter,inneriter;
663 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
664 int jnrA,jnrB,jnrC,jnrD;
665 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
666 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
667 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
668 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
670 real *shiftvec,*fshift,*x,*f;
671 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
673 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
674 real * vdwioffsetptr0;
675 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
676 real * vdwioffsetptr1;
677 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
678 real * vdwioffsetptr2;
679 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
680 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
681 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
682 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
683 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
684 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
685 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
688 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
691 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
692 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
693 __m256d dummy_mask,cutoff_mask;
694 __m128 tmpmask0,tmpmask1;
695 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
696 __m256d one = _mm256_set1_pd(1.0);
697 __m256d two = _mm256_set1_pd(2.0);
703 jindex = nlist->jindex;
705 shiftidx = nlist->shift;
707 shiftvec = fr->shift_vec[0];
708 fshift = fr->fshift[0];
709 facel = _mm256_set1_pd(fr->epsfac);
710 charge = mdatoms->chargeA;
711 krf = _mm256_set1_pd(fr->ic->k_rf);
712 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
713 crf = _mm256_set1_pd(fr->ic->c_rf);
714 nvdwtype = fr->ntype;
716 vdwtype = mdatoms->typeA;
718 /* Setup water-specific parameters */
719 inr = nlist->iinr[0];
720 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
721 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
722 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
723 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
725 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
726 rcutoff_scalar = fr->rcoulomb;
727 rcutoff = _mm256_set1_pd(rcutoff_scalar);
728 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
730 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
731 rvdw = _mm256_set1_pd(fr->rvdw);
733 /* Avoid stupid compiler warnings */
734 jnrA = jnrB = jnrC = jnrD = 0;
743 for(iidx=0;iidx<4*DIM;iidx++)
748 /* Start outer loop over neighborlists */
749 for(iidx=0; iidx<nri; iidx++)
751 /* Load shift vector for this list */
752 i_shift_offset = DIM*shiftidx[iidx];
754 /* Load limits for loop over neighbors */
755 j_index_start = jindex[iidx];
756 j_index_end = jindex[iidx+1];
758 /* Get outer coordinate index */
760 i_coord_offset = DIM*inr;
762 /* Load i particle coords and add shift vector */
763 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
764 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
766 fix0 = _mm256_setzero_pd();
767 fiy0 = _mm256_setzero_pd();
768 fiz0 = _mm256_setzero_pd();
769 fix1 = _mm256_setzero_pd();
770 fiy1 = _mm256_setzero_pd();
771 fiz1 = _mm256_setzero_pd();
772 fix2 = _mm256_setzero_pd();
773 fiy2 = _mm256_setzero_pd();
774 fiz2 = _mm256_setzero_pd();
776 /* Start inner kernel loop */
777 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
780 /* Get j neighbor index, and coordinate index */
785 j_coord_offsetA = DIM*jnrA;
786 j_coord_offsetB = DIM*jnrB;
787 j_coord_offsetC = DIM*jnrC;
788 j_coord_offsetD = DIM*jnrD;
790 /* load j atom coordinates */
791 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
792 x+j_coord_offsetC,x+j_coord_offsetD,
795 /* Calculate displacement vector */
796 dx00 = _mm256_sub_pd(ix0,jx0);
797 dy00 = _mm256_sub_pd(iy0,jy0);
798 dz00 = _mm256_sub_pd(iz0,jz0);
799 dx10 = _mm256_sub_pd(ix1,jx0);
800 dy10 = _mm256_sub_pd(iy1,jy0);
801 dz10 = _mm256_sub_pd(iz1,jz0);
802 dx20 = _mm256_sub_pd(ix2,jx0);
803 dy20 = _mm256_sub_pd(iy2,jy0);
804 dz20 = _mm256_sub_pd(iz2,jz0);
806 /* Calculate squared distance and things based on it */
807 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
808 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
809 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
811 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
812 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
813 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
815 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
816 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
817 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
819 /* Load parameters for j particles */
820 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
821 charge+jnrC+0,charge+jnrD+0);
822 vdwjidx0A = 2*vdwtype[jnrA+0];
823 vdwjidx0B = 2*vdwtype[jnrB+0];
824 vdwjidx0C = 2*vdwtype[jnrC+0];
825 vdwjidx0D = 2*vdwtype[jnrD+0];
827 fjx0 = _mm256_setzero_pd();
828 fjy0 = _mm256_setzero_pd();
829 fjz0 = _mm256_setzero_pd();
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
835 if (gmx_mm256_any_lt(rsq00,rcutoff2))
838 /* Compute parameters for interactions between i and j atoms */
839 qq00 = _mm256_mul_pd(iq0,jq0);
840 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
841 vdwioffsetptr0+vdwjidx0B,
842 vdwioffsetptr0+vdwjidx0C,
843 vdwioffsetptr0+vdwjidx0D,
846 /* REACTION-FIELD ELECTROSTATICS */
847 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
849 /* LENNARD-JONES DISPERSION/REPULSION */
851 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
852 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
854 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
856 fscal = _mm256_add_pd(felec,fvdw);
858 fscal = _mm256_and_pd(fscal,cutoff_mask);
860 /* Calculate temporary vectorial force */
861 tx = _mm256_mul_pd(fscal,dx00);
862 ty = _mm256_mul_pd(fscal,dy00);
863 tz = _mm256_mul_pd(fscal,dz00);
865 /* Update vectorial force */
866 fix0 = _mm256_add_pd(fix0,tx);
867 fiy0 = _mm256_add_pd(fiy0,ty);
868 fiz0 = _mm256_add_pd(fiz0,tz);
870 fjx0 = _mm256_add_pd(fjx0,tx);
871 fjy0 = _mm256_add_pd(fjy0,ty);
872 fjz0 = _mm256_add_pd(fjz0,tz);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 if (gmx_mm256_any_lt(rsq10,rcutoff2))
883 /* Compute parameters for interactions between i and j atoms */
884 qq10 = _mm256_mul_pd(iq1,jq0);
886 /* REACTION-FIELD ELECTROSTATICS */
887 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
889 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
893 fscal = _mm256_and_pd(fscal,cutoff_mask);
895 /* Calculate temporary vectorial force */
896 tx = _mm256_mul_pd(fscal,dx10);
897 ty = _mm256_mul_pd(fscal,dy10);
898 tz = _mm256_mul_pd(fscal,dz10);
900 /* Update vectorial force */
901 fix1 = _mm256_add_pd(fix1,tx);
902 fiy1 = _mm256_add_pd(fiy1,ty);
903 fiz1 = _mm256_add_pd(fiz1,tz);
905 fjx0 = _mm256_add_pd(fjx0,tx);
906 fjy0 = _mm256_add_pd(fjy0,ty);
907 fjz0 = _mm256_add_pd(fjz0,tz);
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 if (gmx_mm256_any_lt(rsq20,rcutoff2))
918 /* Compute parameters for interactions between i and j atoms */
919 qq20 = _mm256_mul_pd(iq2,jq0);
921 /* REACTION-FIELD ELECTROSTATICS */
922 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
924 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
928 fscal = _mm256_and_pd(fscal,cutoff_mask);
930 /* Calculate temporary vectorial force */
931 tx = _mm256_mul_pd(fscal,dx20);
932 ty = _mm256_mul_pd(fscal,dy20);
933 tz = _mm256_mul_pd(fscal,dz20);
935 /* Update vectorial force */
936 fix2 = _mm256_add_pd(fix2,tx);
937 fiy2 = _mm256_add_pd(fiy2,ty);
938 fiz2 = _mm256_add_pd(fiz2,tz);
940 fjx0 = _mm256_add_pd(fjx0,tx);
941 fjy0 = _mm256_add_pd(fjy0,ty);
942 fjz0 = _mm256_add_pd(fjz0,tz);
946 fjptrA = f+j_coord_offsetA;
947 fjptrB = f+j_coord_offsetB;
948 fjptrC = f+j_coord_offsetC;
949 fjptrD = f+j_coord_offsetD;
951 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
953 /* Inner loop uses 100 flops */
959 /* Get j neighbor index, and coordinate index */
960 jnrlistA = jjnr[jidx];
961 jnrlistB = jjnr[jidx+1];
962 jnrlistC = jjnr[jidx+2];
963 jnrlistD = jjnr[jidx+3];
964 /* Sign of each element will be negative for non-real atoms.
965 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
966 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
968 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
970 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
971 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
972 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
974 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
975 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
976 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
977 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
978 j_coord_offsetA = DIM*jnrA;
979 j_coord_offsetB = DIM*jnrB;
980 j_coord_offsetC = DIM*jnrC;
981 j_coord_offsetD = DIM*jnrD;
983 /* load j atom coordinates */
984 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
985 x+j_coord_offsetC,x+j_coord_offsetD,
988 /* Calculate displacement vector */
989 dx00 = _mm256_sub_pd(ix0,jx0);
990 dy00 = _mm256_sub_pd(iy0,jy0);
991 dz00 = _mm256_sub_pd(iz0,jz0);
992 dx10 = _mm256_sub_pd(ix1,jx0);
993 dy10 = _mm256_sub_pd(iy1,jy0);
994 dz10 = _mm256_sub_pd(iz1,jz0);
995 dx20 = _mm256_sub_pd(ix2,jx0);
996 dy20 = _mm256_sub_pd(iy2,jy0);
997 dz20 = _mm256_sub_pd(iz2,jz0);
999 /* Calculate squared distance and things based on it */
1000 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1001 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1002 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1004 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1005 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1006 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1008 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1009 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1010 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1012 /* Load parameters for j particles */
1013 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1014 charge+jnrC+0,charge+jnrD+0);
1015 vdwjidx0A = 2*vdwtype[jnrA+0];
1016 vdwjidx0B = 2*vdwtype[jnrB+0];
1017 vdwjidx0C = 2*vdwtype[jnrC+0];
1018 vdwjidx0D = 2*vdwtype[jnrD+0];
1020 fjx0 = _mm256_setzero_pd();
1021 fjy0 = _mm256_setzero_pd();
1022 fjz0 = _mm256_setzero_pd();
1024 /**************************
1025 * CALCULATE INTERACTIONS *
1026 **************************/
1028 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq00 = _mm256_mul_pd(iq0,jq0);
1033 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1034 vdwioffsetptr0+vdwjidx0B,
1035 vdwioffsetptr0+vdwjidx0C,
1036 vdwioffsetptr0+vdwjidx0D,
1039 /* REACTION-FIELD ELECTROSTATICS */
1040 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1042 /* LENNARD-JONES DISPERSION/REPULSION */
1044 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1045 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1047 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1049 fscal = _mm256_add_pd(felec,fvdw);
1051 fscal = _mm256_and_pd(fscal,cutoff_mask);
1053 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1055 /* Calculate temporary vectorial force */
1056 tx = _mm256_mul_pd(fscal,dx00);
1057 ty = _mm256_mul_pd(fscal,dy00);
1058 tz = _mm256_mul_pd(fscal,dz00);
1060 /* Update vectorial force */
1061 fix0 = _mm256_add_pd(fix0,tx);
1062 fiy0 = _mm256_add_pd(fiy0,ty);
1063 fiz0 = _mm256_add_pd(fiz0,tz);
1065 fjx0 = _mm256_add_pd(fjx0,tx);
1066 fjy0 = _mm256_add_pd(fjy0,ty);
1067 fjz0 = _mm256_add_pd(fjz0,tz);
1071 /**************************
1072 * CALCULATE INTERACTIONS *
1073 **************************/
1075 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1078 /* Compute parameters for interactions between i and j atoms */
1079 qq10 = _mm256_mul_pd(iq1,jq0);
1081 /* REACTION-FIELD ELECTROSTATICS */
1082 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1084 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1088 fscal = _mm256_and_pd(fscal,cutoff_mask);
1090 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1092 /* Calculate temporary vectorial force */
1093 tx = _mm256_mul_pd(fscal,dx10);
1094 ty = _mm256_mul_pd(fscal,dy10);
1095 tz = _mm256_mul_pd(fscal,dz10);
1097 /* Update vectorial force */
1098 fix1 = _mm256_add_pd(fix1,tx);
1099 fiy1 = _mm256_add_pd(fiy1,ty);
1100 fiz1 = _mm256_add_pd(fiz1,tz);
1102 fjx0 = _mm256_add_pd(fjx0,tx);
1103 fjy0 = _mm256_add_pd(fjy0,ty);
1104 fjz0 = _mm256_add_pd(fjz0,tz);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1115 /* Compute parameters for interactions between i and j atoms */
1116 qq20 = _mm256_mul_pd(iq2,jq0);
1118 /* REACTION-FIELD ELECTROSTATICS */
1119 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1121 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1125 fscal = _mm256_and_pd(fscal,cutoff_mask);
1127 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1129 /* Calculate temporary vectorial force */
1130 tx = _mm256_mul_pd(fscal,dx20);
1131 ty = _mm256_mul_pd(fscal,dy20);
1132 tz = _mm256_mul_pd(fscal,dz20);
1134 /* Update vectorial force */
1135 fix2 = _mm256_add_pd(fix2,tx);
1136 fiy2 = _mm256_add_pd(fiy2,ty);
1137 fiz2 = _mm256_add_pd(fiz2,tz);
1139 fjx0 = _mm256_add_pd(fjx0,tx);
1140 fjy0 = _mm256_add_pd(fjy0,ty);
1141 fjz0 = _mm256_add_pd(fjz0,tz);
1145 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1146 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1147 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1148 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1150 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1152 /* Inner loop uses 100 flops */
1155 /* End of innermost loop */
1157 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1158 f+i_coord_offset,fshift+i_shift_offset);
1160 /* Increment number of inner iterations */
1161 inneriter += j_index_end - j_index_start;
1163 /* Outer loop uses 18 flops */
1166 /* Increment number of outer iterations */
1169 /* Update outer/inner flops */
1171 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);