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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
95 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
107 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
108 __m256d dummy_mask,cutoff_mask;
109 __m128 tmpmask0,tmpmask1;
110 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
111 __m256d one = _mm256_set1_pd(1.0);
112 __m256d two = _mm256_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm256_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 krf = _mm256_set1_pd(fr->ic->k_rf);
127 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
128 crf = _mm256_set1_pd(fr->ic->c_rf);
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
136 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
137 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
138 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
140 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
141 rcutoff_scalar = fr->rcoulomb;
142 rcutoff = _mm256_set1_pd(rcutoff_scalar);
143 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
145 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
146 rvdw = _mm256_set1_pd(fr->rvdw);
148 /* Avoid stupid compiler warnings */
149 jnrA = jnrB = jnrC = jnrD = 0;
158 for(iidx=0;iidx<4*DIM;iidx++)
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix0 = _mm256_setzero_pd();
182 fiy0 = _mm256_setzero_pd();
183 fiz0 = _mm256_setzero_pd();
184 fix1 = _mm256_setzero_pd();
185 fiy1 = _mm256_setzero_pd();
186 fiz1 = _mm256_setzero_pd();
187 fix2 = _mm256_setzero_pd();
188 fiy2 = _mm256_setzero_pd();
189 fiz2 = _mm256_setzero_pd();
190 fix3 = _mm256_setzero_pd();
191 fiy3 = _mm256_setzero_pd();
192 fiz3 = _mm256_setzero_pd();
194 /* Reset potential sums */
195 velecsum = _mm256_setzero_pd();
196 vvdwsum = _mm256_setzero_pd();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
202 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
212 /* load j atom coordinates */
213 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 x+j_coord_offsetC,x+j_coord_offsetD,
217 /* Calculate displacement vector */
218 dx00 = _mm256_sub_pd(ix0,jx0);
219 dy00 = _mm256_sub_pd(iy0,jy0);
220 dz00 = _mm256_sub_pd(iz0,jz0);
221 dx10 = _mm256_sub_pd(ix1,jx0);
222 dy10 = _mm256_sub_pd(iy1,jy0);
223 dz10 = _mm256_sub_pd(iz1,jz0);
224 dx20 = _mm256_sub_pd(ix2,jx0);
225 dy20 = _mm256_sub_pd(iy2,jy0);
226 dz20 = _mm256_sub_pd(iz2,jz0);
227 dx30 = _mm256_sub_pd(ix3,jx0);
228 dy30 = _mm256_sub_pd(iy3,jy0);
229 dz30 = _mm256_sub_pd(iz3,jz0);
231 /* Calculate squared distance and things based on it */
232 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
233 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
234 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
235 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
237 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
238 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
239 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
241 rinvsq00 = gmx_mm256_inv_pd(rsq00);
242 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
243 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
244 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
246 /* Load parameters for j particles */
247 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
248 charge+jnrC+0,charge+jnrD+0);
249 vdwjidx0A = 2*vdwtype[jnrA+0];
250 vdwjidx0B = 2*vdwtype[jnrB+0];
251 vdwjidx0C = 2*vdwtype[jnrC+0];
252 vdwjidx0D = 2*vdwtype[jnrD+0];
254 fjx0 = _mm256_setzero_pd();
255 fjy0 = _mm256_setzero_pd();
256 fjz0 = _mm256_setzero_pd();
258 /**************************
259 * CALCULATE INTERACTIONS *
260 **************************/
262 if (gmx_mm256_any_lt(rsq00,rcutoff2))
265 /* Compute parameters for interactions between i and j atoms */
266 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
267 vdwioffsetptr0+vdwjidx0B,
268 vdwioffsetptr0+vdwjidx0C,
269 vdwioffsetptr0+vdwjidx0D,
272 /* LENNARD-JONES DISPERSION/REPULSION */
274 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
275 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
276 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
277 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) ,
278 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
279 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
281 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
285 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
289 fscal = _mm256_and_pd(fscal,cutoff_mask);
291 /* Calculate temporary vectorial force */
292 tx = _mm256_mul_pd(fscal,dx00);
293 ty = _mm256_mul_pd(fscal,dy00);
294 tz = _mm256_mul_pd(fscal,dz00);
296 /* Update vectorial force */
297 fix0 = _mm256_add_pd(fix0,tx);
298 fiy0 = _mm256_add_pd(fiy0,ty);
299 fiz0 = _mm256_add_pd(fiz0,tz);
301 fjx0 = _mm256_add_pd(fjx0,tx);
302 fjy0 = _mm256_add_pd(fjy0,ty);
303 fjz0 = _mm256_add_pd(fjz0,tz);
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 if (gmx_mm256_any_lt(rsq10,rcutoff2))
314 /* Compute parameters for interactions between i and j atoms */
315 qq10 = _mm256_mul_pd(iq1,jq0);
317 /* REACTION-FIELD ELECTROSTATICS */
318 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
319 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
321 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velec = _mm256_and_pd(velec,cutoff_mask);
325 velecsum = _mm256_add_pd(velecsum,velec);
329 fscal = _mm256_and_pd(fscal,cutoff_mask);
331 /* Calculate temporary vectorial force */
332 tx = _mm256_mul_pd(fscal,dx10);
333 ty = _mm256_mul_pd(fscal,dy10);
334 tz = _mm256_mul_pd(fscal,dz10);
336 /* Update vectorial force */
337 fix1 = _mm256_add_pd(fix1,tx);
338 fiy1 = _mm256_add_pd(fiy1,ty);
339 fiz1 = _mm256_add_pd(fiz1,tz);
341 fjx0 = _mm256_add_pd(fjx0,tx);
342 fjy0 = _mm256_add_pd(fjy0,ty);
343 fjz0 = _mm256_add_pd(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 if (gmx_mm256_any_lt(rsq20,rcutoff2))
354 /* Compute parameters for interactions between i and j atoms */
355 qq20 = _mm256_mul_pd(iq2,jq0);
357 /* REACTION-FIELD ELECTROSTATICS */
358 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
359 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
361 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm256_and_pd(velec,cutoff_mask);
365 velecsum = _mm256_add_pd(velecsum,velec);
369 fscal = _mm256_and_pd(fscal,cutoff_mask);
371 /* Calculate temporary vectorial force */
372 tx = _mm256_mul_pd(fscal,dx20);
373 ty = _mm256_mul_pd(fscal,dy20);
374 tz = _mm256_mul_pd(fscal,dz20);
376 /* Update vectorial force */
377 fix2 = _mm256_add_pd(fix2,tx);
378 fiy2 = _mm256_add_pd(fiy2,ty);
379 fiz2 = _mm256_add_pd(fiz2,tz);
381 fjx0 = _mm256_add_pd(fjx0,tx);
382 fjy0 = _mm256_add_pd(fjy0,ty);
383 fjz0 = _mm256_add_pd(fjz0,tz);
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 if (gmx_mm256_any_lt(rsq30,rcutoff2))
394 /* Compute parameters for interactions between i and j atoms */
395 qq30 = _mm256_mul_pd(iq3,jq0);
397 /* REACTION-FIELD ELECTROSTATICS */
398 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
399 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
401 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velec = _mm256_and_pd(velec,cutoff_mask);
405 velecsum = _mm256_add_pd(velecsum,velec);
409 fscal = _mm256_and_pd(fscal,cutoff_mask);
411 /* Calculate temporary vectorial force */
412 tx = _mm256_mul_pd(fscal,dx30);
413 ty = _mm256_mul_pd(fscal,dy30);
414 tz = _mm256_mul_pd(fscal,dz30);
416 /* Update vectorial force */
417 fix3 = _mm256_add_pd(fix3,tx);
418 fiy3 = _mm256_add_pd(fiy3,ty);
419 fiz3 = _mm256_add_pd(fiz3,tz);
421 fjx0 = _mm256_add_pd(fjx0,tx);
422 fjy0 = _mm256_add_pd(fjy0,ty);
423 fjz0 = _mm256_add_pd(fjz0,tz);
427 fjptrA = f+j_coord_offsetA;
428 fjptrB = f+j_coord_offsetB;
429 fjptrC = f+j_coord_offsetC;
430 fjptrD = f+j_coord_offsetD;
432 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
434 /* Inner loop uses 152 flops */
440 /* Get j neighbor index, and coordinate index */
441 jnrlistA = jjnr[jidx];
442 jnrlistB = jjnr[jidx+1];
443 jnrlistC = jjnr[jidx+2];
444 jnrlistD = jjnr[jidx+3];
445 /* Sign of each element will be negative for non-real atoms.
446 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
447 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
449 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
451 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
452 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
453 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
455 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
456 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
457 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
458 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
459 j_coord_offsetA = DIM*jnrA;
460 j_coord_offsetB = DIM*jnrB;
461 j_coord_offsetC = DIM*jnrC;
462 j_coord_offsetD = DIM*jnrD;
464 /* load j atom coordinates */
465 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
466 x+j_coord_offsetC,x+j_coord_offsetD,
469 /* Calculate displacement vector */
470 dx00 = _mm256_sub_pd(ix0,jx0);
471 dy00 = _mm256_sub_pd(iy0,jy0);
472 dz00 = _mm256_sub_pd(iz0,jz0);
473 dx10 = _mm256_sub_pd(ix1,jx0);
474 dy10 = _mm256_sub_pd(iy1,jy0);
475 dz10 = _mm256_sub_pd(iz1,jz0);
476 dx20 = _mm256_sub_pd(ix2,jx0);
477 dy20 = _mm256_sub_pd(iy2,jy0);
478 dz20 = _mm256_sub_pd(iz2,jz0);
479 dx30 = _mm256_sub_pd(ix3,jx0);
480 dy30 = _mm256_sub_pd(iy3,jy0);
481 dz30 = _mm256_sub_pd(iz3,jz0);
483 /* Calculate squared distance and things based on it */
484 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
485 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
486 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
487 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
489 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
490 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
491 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
493 rinvsq00 = gmx_mm256_inv_pd(rsq00);
494 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
495 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
496 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
498 /* Load parameters for j particles */
499 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
500 charge+jnrC+0,charge+jnrD+0);
501 vdwjidx0A = 2*vdwtype[jnrA+0];
502 vdwjidx0B = 2*vdwtype[jnrB+0];
503 vdwjidx0C = 2*vdwtype[jnrC+0];
504 vdwjidx0D = 2*vdwtype[jnrD+0];
506 fjx0 = _mm256_setzero_pd();
507 fjy0 = _mm256_setzero_pd();
508 fjz0 = _mm256_setzero_pd();
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 if (gmx_mm256_any_lt(rsq00,rcutoff2))
517 /* Compute parameters for interactions between i and j atoms */
518 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
519 vdwioffsetptr0+vdwjidx0B,
520 vdwioffsetptr0+vdwjidx0C,
521 vdwioffsetptr0+vdwjidx0D,
524 /* LENNARD-JONES DISPERSION/REPULSION */
526 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
527 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
528 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
529 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) ,
530 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
531 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
533 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
537 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
538 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
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,dx00);
548 ty = _mm256_mul_pd(fscal,dy00);
549 tz = _mm256_mul_pd(fscal,dz00);
551 /* Update vectorial force */
552 fix0 = _mm256_add_pd(fix0,tx);
553 fiy0 = _mm256_add_pd(fiy0,ty);
554 fiz0 = _mm256_add_pd(fiz0,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(rsq10,rcutoff2))
569 /* Compute parameters for interactions between i and j atoms */
570 qq10 = _mm256_mul_pd(iq1,jq0);
572 /* REACTION-FIELD ELECTROSTATICS */
573 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
574 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
576 cutoff_mask = _mm256_cmp_pd(rsq10,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,dx10);
591 ty = _mm256_mul_pd(fscal,dy10);
592 tz = _mm256_mul_pd(fscal,dz10);
594 /* Update vectorial force */
595 fix1 = _mm256_add_pd(fix1,tx);
596 fiy1 = _mm256_add_pd(fiy1,ty);
597 fiz1 = _mm256_add_pd(fiz1,tz);
599 fjx0 = _mm256_add_pd(fjx0,tx);
600 fjy0 = _mm256_add_pd(fjy0,ty);
601 fjz0 = _mm256_add_pd(fjz0,tz);
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 if (gmx_mm256_any_lt(rsq20,rcutoff2))
612 /* Compute parameters for interactions between i and j atoms */
613 qq20 = _mm256_mul_pd(iq2,jq0);
615 /* REACTION-FIELD ELECTROSTATICS */
616 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
617 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
619 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm256_and_pd(velec,cutoff_mask);
623 velec = _mm256_andnot_pd(dummy_mask,velec);
624 velecsum = _mm256_add_pd(velecsum,velec);
628 fscal = _mm256_and_pd(fscal,cutoff_mask);
630 fscal = _mm256_andnot_pd(dummy_mask,fscal);
632 /* Calculate temporary vectorial force */
633 tx = _mm256_mul_pd(fscal,dx20);
634 ty = _mm256_mul_pd(fscal,dy20);
635 tz = _mm256_mul_pd(fscal,dz20);
637 /* Update vectorial force */
638 fix2 = _mm256_add_pd(fix2,tx);
639 fiy2 = _mm256_add_pd(fiy2,ty);
640 fiz2 = _mm256_add_pd(fiz2,tz);
642 fjx0 = _mm256_add_pd(fjx0,tx);
643 fjy0 = _mm256_add_pd(fjy0,ty);
644 fjz0 = _mm256_add_pd(fjz0,tz);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 if (gmx_mm256_any_lt(rsq30,rcutoff2))
655 /* Compute parameters for interactions between i and j atoms */
656 qq30 = _mm256_mul_pd(iq3,jq0);
658 /* REACTION-FIELD ELECTROSTATICS */
659 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
660 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
662 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
664 /* Update potential sum for this i atom from the interaction with this j atom. */
665 velec = _mm256_and_pd(velec,cutoff_mask);
666 velec = _mm256_andnot_pd(dummy_mask,velec);
667 velecsum = _mm256_add_pd(velecsum,velec);
671 fscal = _mm256_and_pd(fscal,cutoff_mask);
673 fscal = _mm256_andnot_pd(dummy_mask,fscal);
675 /* Calculate temporary vectorial force */
676 tx = _mm256_mul_pd(fscal,dx30);
677 ty = _mm256_mul_pd(fscal,dy30);
678 tz = _mm256_mul_pd(fscal,dz30);
680 /* Update vectorial force */
681 fix3 = _mm256_add_pd(fix3,tx);
682 fiy3 = _mm256_add_pd(fiy3,ty);
683 fiz3 = _mm256_add_pd(fiz3,tz);
685 fjx0 = _mm256_add_pd(fjx0,tx);
686 fjy0 = _mm256_add_pd(fjy0,ty);
687 fjz0 = _mm256_add_pd(fjz0,tz);
691 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
692 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
693 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
694 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
696 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
698 /* Inner loop uses 152 flops */
701 /* End of innermost loop */
703 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
704 f+i_coord_offset,fshift+i_shift_offset);
707 /* Update potential energies */
708 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
709 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
711 /* Increment number of inner iterations */
712 inneriter += j_index_end - j_index_start;
714 /* Outer loop uses 26 flops */
717 /* Increment number of outer iterations */
720 /* Update outer/inner flops */
722 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*152);
725 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_double
726 * Electrostatics interaction: ReactionField
727 * VdW interaction: LennardJones
728 * Geometry: Water4-Particle
729 * Calculate force/pot: Force
732 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_double
733 (t_nblist * gmx_restrict nlist,
734 rvec * gmx_restrict xx,
735 rvec * gmx_restrict ff,
736 t_forcerec * gmx_restrict fr,
737 t_mdatoms * gmx_restrict mdatoms,
738 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
739 t_nrnb * gmx_restrict nrnb)
741 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
742 * just 0 for non-waters.
743 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
744 * jnr indices corresponding to data put in the four positions in the SIMD register.
746 int i_shift_offset,i_coord_offset,outeriter,inneriter;
747 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
748 int jnrA,jnrB,jnrC,jnrD;
749 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
750 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
751 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
752 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
754 real *shiftvec,*fshift,*x,*f;
755 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
757 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
758 real * vdwioffsetptr0;
759 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
760 real * vdwioffsetptr1;
761 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
762 real * vdwioffsetptr2;
763 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
764 real * vdwioffsetptr3;
765 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
766 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
767 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
768 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
769 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
770 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
771 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
772 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
775 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
778 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
779 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
780 __m256d dummy_mask,cutoff_mask;
781 __m128 tmpmask0,tmpmask1;
782 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
783 __m256d one = _mm256_set1_pd(1.0);
784 __m256d two = _mm256_set1_pd(2.0);
790 jindex = nlist->jindex;
792 shiftidx = nlist->shift;
794 shiftvec = fr->shift_vec[0];
795 fshift = fr->fshift[0];
796 facel = _mm256_set1_pd(fr->epsfac);
797 charge = mdatoms->chargeA;
798 krf = _mm256_set1_pd(fr->ic->k_rf);
799 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
800 crf = _mm256_set1_pd(fr->ic->c_rf);
801 nvdwtype = fr->ntype;
803 vdwtype = mdatoms->typeA;
805 /* Setup water-specific parameters */
806 inr = nlist->iinr[0];
807 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
808 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
809 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
810 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
812 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
813 rcutoff_scalar = fr->rcoulomb;
814 rcutoff = _mm256_set1_pd(rcutoff_scalar);
815 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
817 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
818 rvdw = _mm256_set1_pd(fr->rvdw);
820 /* Avoid stupid compiler warnings */
821 jnrA = jnrB = jnrC = jnrD = 0;
830 for(iidx=0;iidx<4*DIM;iidx++)
835 /* Start outer loop over neighborlists */
836 for(iidx=0; iidx<nri; iidx++)
838 /* Load shift vector for this list */
839 i_shift_offset = DIM*shiftidx[iidx];
841 /* Load limits for loop over neighbors */
842 j_index_start = jindex[iidx];
843 j_index_end = jindex[iidx+1];
845 /* Get outer coordinate index */
847 i_coord_offset = DIM*inr;
849 /* Load i particle coords and add shift vector */
850 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
851 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
853 fix0 = _mm256_setzero_pd();
854 fiy0 = _mm256_setzero_pd();
855 fiz0 = _mm256_setzero_pd();
856 fix1 = _mm256_setzero_pd();
857 fiy1 = _mm256_setzero_pd();
858 fiz1 = _mm256_setzero_pd();
859 fix2 = _mm256_setzero_pd();
860 fiy2 = _mm256_setzero_pd();
861 fiz2 = _mm256_setzero_pd();
862 fix3 = _mm256_setzero_pd();
863 fiy3 = _mm256_setzero_pd();
864 fiz3 = _mm256_setzero_pd();
866 /* Start inner kernel loop */
867 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
870 /* Get j neighbor index, and coordinate index */
875 j_coord_offsetA = DIM*jnrA;
876 j_coord_offsetB = DIM*jnrB;
877 j_coord_offsetC = DIM*jnrC;
878 j_coord_offsetD = DIM*jnrD;
880 /* load j atom coordinates */
881 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
882 x+j_coord_offsetC,x+j_coord_offsetD,
885 /* Calculate displacement vector */
886 dx00 = _mm256_sub_pd(ix0,jx0);
887 dy00 = _mm256_sub_pd(iy0,jy0);
888 dz00 = _mm256_sub_pd(iz0,jz0);
889 dx10 = _mm256_sub_pd(ix1,jx0);
890 dy10 = _mm256_sub_pd(iy1,jy0);
891 dz10 = _mm256_sub_pd(iz1,jz0);
892 dx20 = _mm256_sub_pd(ix2,jx0);
893 dy20 = _mm256_sub_pd(iy2,jy0);
894 dz20 = _mm256_sub_pd(iz2,jz0);
895 dx30 = _mm256_sub_pd(ix3,jx0);
896 dy30 = _mm256_sub_pd(iy3,jy0);
897 dz30 = _mm256_sub_pd(iz3,jz0);
899 /* Calculate squared distance and things based on it */
900 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
901 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
902 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
903 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
905 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
906 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
907 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
909 rinvsq00 = gmx_mm256_inv_pd(rsq00);
910 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
911 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
912 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
914 /* Load parameters for j particles */
915 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
916 charge+jnrC+0,charge+jnrD+0);
917 vdwjidx0A = 2*vdwtype[jnrA+0];
918 vdwjidx0B = 2*vdwtype[jnrB+0];
919 vdwjidx0C = 2*vdwtype[jnrC+0];
920 vdwjidx0D = 2*vdwtype[jnrD+0];
922 fjx0 = _mm256_setzero_pd();
923 fjy0 = _mm256_setzero_pd();
924 fjz0 = _mm256_setzero_pd();
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
930 if (gmx_mm256_any_lt(rsq00,rcutoff2))
933 /* Compute parameters for interactions between i and j atoms */
934 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
935 vdwioffsetptr0+vdwjidx0B,
936 vdwioffsetptr0+vdwjidx0C,
937 vdwioffsetptr0+vdwjidx0D,
940 /* LENNARD-JONES DISPERSION/REPULSION */
942 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
943 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
945 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
949 fscal = _mm256_and_pd(fscal,cutoff_mask);
951 /* Calculate temporary vectorial force */
952 tx = _mm256_mul_pd(fscal,dx00);
953 ty = _mm256_mul_pd(fscal,dy00);
954 tz = _mm256_mul_pd(fscal,dz00);
956 /* Update vectorial force */
957 fix0 = _mm256_add_pd(fix0,tx);
958 fiy0 = _mm256_add_pd(fiy0,ty);
959 fiz0 = _mm256_add_pd(fiz0,tz);
961 fjx0 = _mm256_add_pd(fjx0,tx);
962 fjy0 = _mm256_add_pd(fjy0,ty);
963 fjz0 = _mm256_add_pd(fjz0,tz);
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 if (gmx_mm256_any_lt(rsq10,rcutoff2))
974 /* Compute parameters for interactions between i and j atoms */
975 qq10 = _mm256_mul_pd(iq1,jq0);
977 /* REACTION-FIELD ELECTROSTATICS */
978 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
980 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
984 fscal = _mm256_and_pd(fscal,cutoff_mask);
986 /* Calculate temporary vectorial force */
987 tx = _mm256_mul_pd(fscal,dx10);
988 ty = _mm256_mul_pd(fscal,dy10);
989 tz = _mm256_mul_pd(fscal,dz10);
991 /* Update vectorial force */
992 fix1 = _mm256_add_pd(fix1,tx);
993 fiy1 = _mm256_add_pd(fiy1,ty);
994 fiz1 = _mm256_add_pd(fiz1,tz);
996 fjx0 = _mm256_add_pd(fjx0,tx);
997 fjy0 = _mm256_add_pd(fjy0,ty);
998 fjz0 = _mm256_add_pd(fjz0,tz);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1009 /* Compute parameters for interactions between i and j atoms */
1010 qq20 = _mm256_mul_pd(iq2,jq0);
1012 /* REACTION-FIELD ELECTROSTATICS */
1013 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1015 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1019 fscal = _mm256_and_pd(fscal,cutoff_mask);
1021 /* Calculate temporary vectorial force */
1022 tx = _mm256_mul_pd(fscal,dx20);
1023 ty = _mm256_mul_pd(fscal,dy20);
1024 tz = _mm256_mul_pd(fscal,dz20);
1026 /* Update vectorial force */
1027 fix2 = _mm256_add_pd(fix2,tx);
1028 fiy2 = _mm256_add_pd(fiy2,ty);
1029 fiz2 = _mm256_add_pd(fiz2,tz);
1031 fjx0 = _mm256_add_pd(fjx0,tx);
1032 fjy0 = _mm256_add_pd(fjy0,ty);
1033 fjz0 = _mm256_add_pd(fjz0,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq30 = _mm256_mul_pd(iq3,jq0);
1047 /* REACTION-FIELD ELECTROSTATICS */
1048 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1050 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1054 fscal = _mm256_and_pd(fscal,cutoff_mask);
1056 /* Calculate temporary vectorial force */
1057 tx = _mm256_mul_pd(fscal,dx30);
1058 ty = _mm256_mul_pd(fscal,dy30);
1059 tz = _mm256_mul_pd(fscal,dz30);
1061 /* Update vectorial force */
1062 fix3 = _mm256_add_pd(fix3,tx);
1063 fiy3 = _mm256_add_pd(fiy3,ty);
1064 fiz3 = _mm256_add_pd(fiz3,tz);
1066 fjx0 = _mm256_add_pd(fjx0,tx);
1067 fjy0 = _mm256_add_pd(fjy0,ty);
1068 fjz0 = _mm256_add_pd(fjz0,tz);
1072 fjptrA = f+j_coord_offsetA;
1073 fjptrB = f+j_coord_offsetB;
1074 fjptrC = f+j_coord_offsetC;
1075 fjptrD = f+j_coord_offsetD;
1077 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1079 /* Inner loop uses 123 flops */
1082 if(jidx<j_index_end)
1085 /* Get j neighbor index, and coordinate index */
1086 jnrlistA = jjnr[jidx];
1087 jnrlistB = jjnr[jidx+1];
1088 jnrlistC = jjnr[jidx+2];
1089 jnrlistD = jjnr[jidx+3];
1090 /* Sign of each element will be negative for non-real atoms.
1091 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1092 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1094 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1096 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1097 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1098 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1100 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1101 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1102 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1103 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1104 j_coord_offsetA = DIM*jnrA;
1105 j_coord_offsetB = DIM*jnrB;
1106 j_coord_offsetC = DIM*jnrC;
1107 j_coord_offsetD = DIM*jnrD;
1109 /* load j atom coordinates */
1110 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1111 x+j_coord_offsetC,x+j_coord_offsetD,
1114 /* Calculate displacement vector */
1115 dx00 = _mm256_sub_pd(ix0,jx0);
1116 dy00 = _mm256_sub_pd(iy0,jy0);
1117 dz00 = _mm256_sub_pd(iz0,jz0);
1118 dx10 = _mm256_sub_pd(ix1,jx0);
1119 dy10 = _mm256_sub_pd(iy1,jy0);
1120 dz10 = _mm256_sub_pd(iz1,jz0);
1121 dx20 = _mm256_sub_pd(ix2,jx0);
1122 dy20 = _mm256_sub_pd(iy2,jy0);
1123 dz20 = _mm256_sub_pd(iz2,jz0);
1124 dx30 = _mm256_sub_pd(ix3,jx0);
1125 dy30 = _mm256_sub_pd(iy3,jy0);
1126 dz30 = _mm256_sub_pd(iz3,jz0);
1128 /* Calculate squared distance and things based on it */
1129 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1130 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1131 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1132 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1134 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1135 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1136 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1138 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1139 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1140 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1141 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1143 /* Load parameters for j particles */
1144 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1145 charge+jnrC+0,charge+jnrD+0);
1146 vdwjidx0A = 2*vdwtype[jnrA+0];
1147 vdwjidx0B = 2*vdwtype[jnrB+0];
1148 vdwjidx0C = 2*vdwtype[jnrC+0];
1149 vdwjidx0D = 2*vdwtype[jnrD+0];
1151 fjx0 = _mm256_setzero_pd();
1152 fjy0 = _mm256_setzero_pd();
1153 fjz0 = _mm256_setzero_pd();
1155 /**************************
1156 * CALCULATE INTERACTIONS *
1157 **************************/
1159 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1162 /* Compute parameters for interactions between i and j atoms */
1163 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1164 vdwioffsetptr0+vdwjidx0B,
1165 vdwioffsetptr0+vdwjidx0C,
1166 vdwioffsetptr0+vdwjidx0D,
1169 /* LENNARD-JONES DISPERSION/REPULSION */
1171 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1172 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1174 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1178 fscal = _mm256_and_pd(fscal,cutoff_mask);
1180 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1182 /* Calculate temporary vectorial force */
1183 tx = _mm256_mul_pd(fscal,dx00);
1184 ty = _mm256_mul_pd(fscal,dy00);
1185 tz = _mm256_mul_pd(fscal,dz00);
1187 /* Update vectorial force */
1188 fix0 = _mm256_add_pd(fix0,tx);
1189 fiy0 = _mm256_add_pd(fiy0,ty);
1190 fiz0 = _mm256_add_pd(fiz0,tz);
1192 fjx0 = _mm256_add_pd(fjx0,tx);
1193 fjy0 = _mm256_add_pd(fjy0,ty);
1194 fjz0 = _mm256_add_pd(fjz0,tz);
1198 /**************************
1199 * CALCULATE INTERACTIONS *
1200 **************************/
1202 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1205 /* Compute parameters for interactions between i and j atoms */
1206 qq10 = _mm256_mul_pd(iq1,jq0);
1208 /* REACTION-FIELD ELECTROSTATICS */
1209 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1211 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1215 fscal = _mm256_and_pd(fscal,cutoff_mask);
1217 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1219 /* Calculate temporary vectorial force */
1220 tx = _mm256_mul_pd(fscal,dx10);
1221 ty = _mm256_mul_pd(fscal,dy10);
1222 tz = _mm256_mul_pd(fscal,dz10);
1224 /* Update vectorial force */
1225 fix1 = _mm256_add_pd(fix1,tx);
1226 fiy1 = _mm256_add_pd(fiy1,ty);
1227 fiz1 = _mm256_add_pd(fiz1,tz);
1229 fjx0 = _mm256_add_pd(fjx0,tx);
1230 fjy0 = _mm256_add_pd(fjy0,ty);
1231 fjz0 = _mm256_add_pd(fjz0,tz);
1235 /**************************
1236 * CALCULATE INTERACTIONS *
1237 **************************/
1239 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1242 /* Compute parameters for interactions between i and j atoms */
1243 qq20 = _mm256_mul_pd(iq2,jq0);
1245 /* REACTION-FIELD ELECTROSTATICS */
1246 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1248 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1252 fscal = _mm256_and_pd(fscal,cutoff_mask);
1254 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1256 /* Calculate temporary vectorial force */
1257 tx = _mm256_mul_pd(fscal,dx20);
1258 ty = _mm256_mul_pd(fscal,dy20);
1259 tz = _mm256_mul_pd(fscal,dz20);
1261 /* Update vectorial force */
1262 fix2 = _mm256_add_pd(fix2,tx);
1263 fiy2 = _mm256_add_pd(fiy2,ty);
1264 fiz2 = _mm256_add_pd(fiz2,tz);
1266 fjx0 = _mm256_add_pd(fjx0,tx);
1267 fjy0 = _mm256_add_pd(fjy0,ty);
1268 fjz0 = _mm256_add_pd(fjz0,tz);
1272 /**************************
1273 * CALCULATE INTERACTIONS *
1274 **************************/
1276 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1279 /* Compute parameters for interactions between i and j atoms */
1280 qq30 = _mm256_mul_pd(iq3,jq0);
1282 /* REACTION-FIELD ELECTROSTATICS */
1283 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1285 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1289 fscal = _mm256_and_pd(fscal,cutoff_mask);
1291 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1293 /* Calculate temporary vectorial force */
1294 tx = _mm256_mul_pd(fscal,dx30);
1295 ty = _mm256_mul_pd(fscal,dy30);
1296 tz = _mm256_mul_pd(fscal,dz30);
1298 /* Update vectorial force */
1299 fix3 = _mm256_add_pd(fix3,tx);
1300 fiy3 = _mm256_add_pd(fiy3,ty);
1301 fiz3 = _mm256_add_pd(fiz3,tz);
1303 fjx0 = _mm256_add_pd(fjx0,tx);
1304 fjy0 = _mm256_add_pd(fjy0,ty);
1305 fjz0 = _mm256_add_pd(fjz0,tz);
1309 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1310 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1311 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1312 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1314 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1316 /* Inner loop uses 123 flops */
1319 /* End of innermost loop */
1321 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1322 f+i_coord_offset,fshift+i_shift_offset);
1324 /* Increment number of inner iterations */
1325 inneriter += j_index_end - j_index_start;
1327 /* Outer loop uses 24 flops */
1330 /* Increment number of outer iterations */
1333 /* Update outer/inner flops */
1335 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);