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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
98 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
105 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
106 __m256d dummy_mask,cutoff_mask;
107 __m128 tmpmask0,tmpmask1;
108 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
109 __m256d one = _mm256_set1_pd(1.0);
110 __m256d two = _mm256_set1_pd(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm256_set1_pd(fr->epsfac);
123 charge = mdatoms->chargeA;
124 krf = _mm256_set1_pd(fr->ic->k_rf);
125 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
126 crf = _mm256_set1_pd(fr->ic->c_rf);
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[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 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
136 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
138 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
139 rcutoff_scalar = fr->rcoulomb;
140 rcutoff = _mm256_set1_pd(rcutoff_scalar);
141 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
143 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
144 rvdw = _mm256_set1_pd(fr->rvdw);
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = 0;
156 for(iidx=0;iidx<4*DIM;iidx++)
161 /* Start outer loop over neighborlists */
162 for(iidx=0; iidx<nri; iidx++)
164 /* Load shift vector for this list */
165 i_shift_offset = DIM*shiftidx[iidx];
167 /* Load limits for loop over neighbors */
168 j_index_start = jindex[iidx];
169 j_index_end = jindex[iidx+1];
171 /* Get outer coordinate index */
173 i_coord_offset = DIM*inr;
175 /* Load i particle coords and add shift vector */
176 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
177 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
179 fix0 = _mm256_setzero_pd();
180 fiy0 = _mm256_setzero_pd();
181 fiz0 = _mm256_setzero_pd();
182 fix1 = _mm256_setzero_pd();
183 fiy1 = _mm256_setzero_pd();
184 fiz1 = _mm256_setzero_pd();
185 fix2 = _mm256_setzero_pd();
186 fiy2 = _mm256_setzero_pd();
187 fiz2 = _mm256_setzero_pd();
188 fix3 = _mm256_setzero_pd();
189 fiy3 = _mm256_setzero_pd();
190 fiz3 = _mm256_setzero_pd();
192 /* Reset potential sums */
193 velecsum = _mm256_setzero_pd();
194 vvdwsum = _mm256_setzero_pd();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
200 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
210 /* load j atom coordinates */
211 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
212 x+j_coord_offsetC,x+j_coord_offsetD,
215 /* Calculate displacement vector */
216 dx00 = _mm256_sub_pd(ix0,jx0);
217 dy00 = _mm256_sub_pd(iy0,jy0);
218 dz00 = _mm256_sub_pd(iz0,jz0);
219 dx10 = _mm256_sub_pd(ix1,jx0);
220 dy10 = _mm256_sub_pd(iy1,jy0);
221 dz10 = _mm256_sub_pd(iz1,jz0);
222 dx20 = _mm256_sub_pd(ix2,jx0);
223 dy20 = _mm256_sub_pd(iy2,jy0);
224 dz20 = _mm256_sub_pd(iz2,jz0);
225 dx30 = _mm256_sub_pd(ix3,jx0);
226 dy30 = _mm256_sub_pd(iy3,jy0);
227 dz30 = _mm256_sub_pd(iz3,jz0);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
231 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
232 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
233 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
235 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
236 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
237 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
239 rinvsq00 = gmx_mm256_inv_pd(rsq00);
240 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
241 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
242 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
244 /* Load parameters for j particles */
245 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
246 charge+jnrC+0,charge+jnrD+0);
247 vdwjidx0A = 2*vdwtype[jnrA+0];
248 vdwjidx0B = 2*vdwtype[jnrB+0];
249 vdwjidx0C = 2*vdwtype[jnrC+0];
250 vdwjidx0D = 2*vdwtype[jnrD+0];
252 fjx0 = _mm256_setzero_pd();
253 fjy0 = _mm256_setzero_pd();
254 fjz0 = _mm256_setzero_pd();
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
260 if (gmx_mm256_any_lt(rsq00,rcutoff2))
263 /* Compute parameters for interactions between i and j atoms */
264 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
265 vdwioffsetptr0+vdwjidx0B,
266 vdwioffsetptr0+vdwjidx0C,
267 vdwioffsetptr0+vdwjidx0D,
270 /* LENNARD-JONES DISPERSION/REPULSION */
272 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
273 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
274 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
275 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) ,
276 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
277 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
279 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
283 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
287 fscal = _mm256_and_pd(fscal,cutoff_mask);
289 /* Calculate temporary vectorial force */
290 tx = _mm256_mul_pd(fscal,dx00);
291 ty = _mm256_mul_pd(fscal,dy00);
292 tz = _mm256_mul_pd(fscal,dz00);
294 /* Update vectorial force */
295 fix0 = _mm256_add_pd(fix0,tx);
296 fiy0 = _mm256_add_pd(fiy0,ty);
297 fiz0 = _mm256_add_pd(fiz0,tz);
299 fjx0 = _mm256_add_pd(fjx0,tx);
300 fjy0 = _mm256_add_pd(fjy0,ty);
301 fjz0 = _mm256_add_pd(fjz0,tz);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 if (gmx_mm256_any_lt(rsq10,rcutoff2))
312 /* Compute parameters for interactions between i and j atoms */
313 qq10 = _mm256_mul_pd(iq1,jq0);
315 /* REACTION-FIELD ELECTROSTATICS */
316 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
317 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
319 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm256_and_pd(velec,cutoff_mask);
323 velecsum = _mm256_add_pd(velecsum,velec);
327 fscal = _mm256_and_pd(fscal,cutoff_mask);
329 /* Calculate temporary vectorial force */
330 tx = _mm256_mul_pd(fscal,dx10);
331 ty = _mm256_mul_pd(fscal,dy10);
332 tz = _mm256_mul_pd(fscal,dz10);
334 /* Update vectorial force */
335 fix1 = _mm256_add_pd(fix1,tx);
336 fiy1 = _mm256_add_pd(fiy1,ty);
337 fiz1 = _mm256_add_pd(fiz1,tz);
339 fjx0 = _mm256_add_pd(fjx0,tx);
340 fjy0 = _mm256_add_pd(fjy0,ty);
341 fjz0 = _mm256_add_pd(fjz0,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm256_any_lt(rsq20,rcutoff2))
352 /* Compute parameters for interactions between i and j atoms */
353 qq20 = _mm256_mul_pd(iq2,jq0);
355 /* REACTION-FIELD ELECTROSTATICS */
356 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
357 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
359 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm256_and_pd(velec,cutoff_mask);
363 velecsum = _mm256_add_pd(velecsum,velec);
367 fscal = _mm256_and_pd(fscal,cutoff_mask);
369 /* Calculate temporary vectorial force */
370 tx = _mm256_mul_pd(fscal,dx20);
371 ty = _mm256_mul_pd(fscal,dy20);
372 tz = _mm256_mul_pd(fscal,dz20);
374 /* Update vectorial force */
375 fix2 = _mm256_add_pd(fix2,tx);
376 fiy2 = _mm256_add_pd(fiy2,ty);
377 fiz2 = _mm256_add_pd(fiz2,tz);
379 fjx0 = _mm256_add_pd(fjx0,tx);
380 fjy0 = _mm256_add_pd(fjy0,ty);
381 fjz0 = _mm256_add_pd(fjz0,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 if (gmx_mm256_any_lt(rsq30,rcutoff2))
392 /* Compute parameters for interactions between i and j atoms */
393 qq30 = _mm256_mul_pd(iq3,jq0);
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
397 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
399 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velec = _mm256_and_pd(velec,cutoff_mask);
403 velecsum = _mm256_add_pd(velecsum,velec);
407 fscal = _mm256_and_pd(fscal,cutoff_mask);
409 /* Calculate temporary vectorial force */
410 tx = _mm256_mul_pd(fscal,dx30);
411 ty = _mm256_mul_pd(fscal,dy30);
412 tz = _mm256_mul_pd(fscal,dz30);
414 /* Update vectorial force */
415 fix3 = _mm256_add_pd(fix3,tx);
416 fiy3 = _mm256_add_pd(fiy3,ty);
417 fiz3 = _mm256_add_pd(fiz3,tz);
419 fjx0 = _mm256_add_pd(fjx0,tx);
420 fjy0 = _mm256_add_pd(fjy0,ty);
421 fjz0 = _mm256_add_pd(fjz0,tz);
425 fjptrA = f+j_coord_offsetA;
426 fjptrB = f+j_coord_offsetB;
427 fjptrC = f+j_coord_offsetC;
428 fjptrD = f+j_coord_offsetD;
430 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
432 /* Inner loop uses 152 flops */
438 /* Get j neighbor index, and coordinate index */
439 jnrlistA = jjnr[jidx];
440 jnrlistB = jjnr[jidx+1];
441 jnrlistC = jjnr[jidx+2];
442 jnrlistD = jjnr[jidx+3];
443 /* Sign of each element will be negative for non-real atoms.
444 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
445 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
447 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
449 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
450 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
451 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
453 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
454 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
455 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
456 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
457 j_coord_offsetA = DIM*jnrA;
458 j_coord_offsetB = DIM*jnrB;
459 j_coord_offsetC = DIM*jnrC;
460 j_coord_offsetD = DIM*jnrD;
462 /* load j atom coordinates */
463 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
464 x+j_coord_offsetC,x+j_coord_offsetD,
467 /* Calculate displacement vector */
468 dx00 = _mm256_sub_pd(ix0,jx0);
469 dy00 = _mm256_sub_pd(iy0,jy0);
470 dz00 = _mm256_sub_pd(iz0,jz0);
471 dx10 = _mm256_sub_pd(ix1,jx0);
472 dy10 = _mm256_sub_pd(iy1,jy0);
473 dz10 = _mm256_sub_pd(iz1,jz0);
474 dx20 = _mm256_sub_pd(ix2,jx0);
475 dy20 = _mm256_sub_pd(iy2,jy0);
476 dz20 = _mm256_sub_pd(iz2,jz0);
477 dx30 = _mm256_sub_pd(ix3,jx0);
478 dy30 = _mm256_sub_pd(iy3,jy0);
479 dz30 = _mm256_sub_pd(iz3,jz0);
481 /* Calculate squared distance and things based on it */
482 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
483 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
484 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
485 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
487 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
488 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
489 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
491 rinvsq00 = gmx_mm256_inv_pd(rsq00);
492 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
493 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
494 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
496 /* Load parameters for j particles */
497 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
498 charge+jnrC+0,charge+jnrD+0);
499 vdwjidx0A = 2*vdwtype[jnrA+0];
500 vdwjidx0B = 2*vdwtype[jnrB+0];
501 vdwjidx0C = 2*vdwtype[jnrC+0];
502 vdwjidx0D = 2*vdwtype[jnrD+0];
504 fjx0 = _mm256_setzero_pd();
505 fjy0 = _mm256_setzero_pd();
506 fjz0 = _mm256_setzero_pd();
508 /**************************
509 * CALCULATE INTERACTIONS *
510 **************************/
512 if (gmx_mm256_any_lt(rsq00,rcutoff2))
515 /* Compute parameters for interactions between i and j atoms */
516 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
517 vdwioffsetptr0+vdwjidx0B,
518 vdwioffsetptr0+vdwjidx0C,
519 vdwioffsetptr0+vdwjidx0D,
522 /* LENNARD-JONES DISPERSION/REPULSION */
524 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
525 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
526 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
527 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) ,
528 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
529 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
531 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
535 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
536 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
540 fscal = _mm256_and_pd(fscal,cutoff_mask);
542 fscal = _mm256_andnot_pd(dummy_mask,fscal);
544 /* Calculate temporary vectorial force */
545 tx = _mm256_mul_pd(fscal,dx00);
546 ty = _mm256_mul_pd(fscal,dy00);
547 tz = _mm256_mul_pd(fscal,dz00);
549 /* Update vectorial force */
550 fix0 = _mm256_add_pd(fix0,tx);
551 fiy0 = _mm256_add_pd(fiy0,ty);
552 fiz0 = _mm256_add_pd(fiz0,tz);
554 fjx0 = _mm256_add_pd(fjx0,tx);
555 fjy0 = _mm256_add_pd(fjy0,ty);
556 fjz0 = _mm256_add_pd(fjz0,tz);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 if (gmx_mm256_any_lt(rsq10,rcutoff2))
567 /* Compute parameters for interactions between i and j atoms */
568 qq10 = _mm256_mul_pd(iq1,jq0);
570 /* REACTION-FIELD ELECTROSTATICS */
571 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
572 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
574 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velec = _mm256_and_pd(velec,cutoff_mask);
578 velec = _mm256_andnot_pd(dummy_mask,velec);
579 velecsum = _mm256_add_pd(velecsum,velec);
583 fscal = _mm256_and_pd(fscal,cutoff_mask);
585 fscal = _mm256_andnot_pd(dummy_mask,fscal);
587 /* Calculate temporary vectorial force */
588 tx = _mm256_mul_pd(fscal,dx10);
589 ty = _mm256_mul_pd(fscal,dy10);
590 tz = _mm256_mul_pd(fscal,dz10);
592 /* Update vectorial force */
593 fix1 = _mm256_add_pd(fix1,tx);
594 fiy1 = _mm256_add_pd(fiy1,ty);
595 fiz1 = _mm256_add_pd(fiz1,tz);
597 fjx0 = _mm256_add_pd(fjx0,tx);
598 fjy0 = _mm256_add_pd(fjy0,ty);
599 fjz0 = _mm256_add_pd(fjz0,tz);
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 if (gmx_mm256_any_lt(rsq20,rcutoff2))
610 /* Compute parameters for interactions between i and j atoms */
611 qq20 = _mm256_mul_pd(iq2,jq0);
613 /* REACTION-FIELD ELECTROSTATICS */
614 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
615 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
617 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
619 /* Update potential sum for this i atom from the interaction with this j atom. */
620 velec = _mm256_and_pd(velec,cutoff_mask);
621 velec = _mm256_andnot_pd(dummy_mask,velec);
622 velecsum = _mm256_add_pd(velecsum,velec);
626 fscal = _mm256_and_pd(fscal,cutoff_mask);
628 fscal = _mm256_andnot_pd(dummy_mask,fscal);
630 /* Calculate temporary vectorial force */
631 tx = _mm256_mul_pd(fscal,dx20);
632 ty = _mm256_mul_pd(fscal,dy20);
633 tz = _mm256_mul_pd(fscal,dz20);
635 /* Update vectorial force */
636 fix2 = _mm256_add_pd(fix2,tx);
637 fiy2 = _mm256_add_pd(fiy2,ty);
638 fiz2 = _mm256_add_pd(fiz2,tz);
640 fjx0 = _mm256_add_pd(fjx0,tx);
641 fjy0 = _mm256_add_pd(fjy0,ty);
642 fjz0 = _mm256_add_pd(fjz0,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 if (gmx_mm256_any_lt(rsq30,rcutoff2))
653 /* Compute parameters for interactions between i and j atoms */
654 qq30 = _mm256_mul_pd(iq3,jq0);
656 /* REACTION-FIELD ELECTROSTATICS */
657 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
658 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
660 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velec = _mm256_and_pd(velec,cutoff_mask);
664 velec = _mm256_andnot_pd(dummy_mask,velec);
665 velecsum = _mm256_add_pd(velecsum,velec);
669 fscal = _mm256_and_pd(fscal,cutoff_mask);
671 fscal = _mm256_andnot_pd(dummy_mask,fscal);
673 /* Calculate temporary vectorial force */
674 tx = _mm256_mul_pd(fscal,dx30);
675 ty = _mm256_mul_pd(fscal,dy30);
676 tz = _mm256_mul_pd(fscal,dz30);
678 /* Update vectorial force */
679 fix3 = _mm256_add_pd(fix3,tx);
680 fiy3 = _mm256_add_pd(fiy3,ty);
681 fiz3 = _mm256_add_pd(fiz3,tz);
683 fjx0 = _mm256_add_pd(fjx0,tx);
684 fjy0 = _mm256_add_pd(fjy0,ty);
685 fjz0 = _mm256_add_pd(fjz0,tz);
689 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
690 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
691 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
692 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
694 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
696 /* Inner loop uses 152 flops */
699 /* End of innermost loop */
701 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
702 f+i_coord_offset,fshift+i_shift_offset);
705 /* Update potential energies */
706 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
707 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
709 /* Increment number of inner iterations */
710 inneriter += j_index_end - j_index_start;
712 /* Outer loop uses 26 flops */
715 /* Increment number of outer iterations */
718 /* Update outer/inner flops */
720 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*152);
723 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_double
724 * Electrostatics interaction: ReactionField
725 * VdW interaction: LennardJones
726 * Geometry: Water4-Particle
727 * Calculate force/pot: Force
730 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_256_double
731 (t_nblist * gmx_restrict nlist,
732 rvec * gmx_restrict xx,
733 rvec * gmx_restrict ff,
734 t_forcerec * gmx_restrict fr,
735 t_mdatoms * gmx_restrict mdatoms,
736 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
737 t_nrnb * gmx_restrict nrnb)
739 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
740 * just 0 for non-waters.
741 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
742 * jnr indices corresponding to data put in the four positions in the SIMD register.
744 int i_shift_offset,i_coord_offset,outeriter,inneriter;
745 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
746 int jnrA,jnrB,jnrC,jnrD;
747 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
748 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
749 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
750 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
752 real *shiftvec,*fshift,*x,*f;
753 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
755 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
756 real * vdwioffsetptr0;
757 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
758 real * vdwioffsetptr1;
759 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
760 real * vdwioffsetptr2;
761 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
762 real * vdwioffsetptr3;
763 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
764 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
765 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
766 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
767 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
768 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
769 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
770 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
773 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
776 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
777 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
778 __m256d dummy_mask,cutoff_mask;
779 __m128 tmpmask0,tmpmask1;
780 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
781 __m256d one = _mm256_set1_pd(1.0);
782 __m256d two = _mm256_set1_pd(2.0);
788 jindex = nlist->jindex;
790 shiftidx = nlist->shift;
792 shiftvec = fr->shift_vec[0];
793 fshift = fr->fshift[0];
794 facel = _mm256_set1_pd(fr->epsfac);
795 charge = mdatoms->chargeA;
796 krf = _mm256_set1_pd(fr->ic->k_rf);
797 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
798 crf = _mm256_set1_pd(fr->ic->c_rf);
799 nvdwtype = fr->ntype;
801 vdwtype = mdatoms->typeA;
803 /* Setup water-specific parameters */
804 inr = nlist->iinr[0];
805 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
806 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
807 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
808 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
810 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
811 rcutoff_scalar = fr->rcoulomb;
812 rcutoff = _mm256_set1_pd(rcutoff_scalar);
813 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
815 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
816 rvdw = _mm256_set1_pd(fr->rvdw);
818 /* Avoid stupid compiler warnings */
819 jnrA = jnrB = jnrC = jnrD = 0;
828 for(iidx=0;iidx<4*DIM;iidx++)
833 /* Start outer loop over neighborlists */
834 for(iidx=0; iidx<nri; iidx++)
836 /* Load shift vector for this list */
837 i_shift_offset = DIM*shiftidx[iidx];
839 /* Load limits for loop over neighbors */
840 j_index_start = jindex[iidx];
841 j_index_end = jindex[iidx+1];
843 /* Get outer coordinate index */
845 i_coord_offset = DIM*inr;
847 /* Load i particle coords and add shift vector */
848 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
849 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
851 fix0 = _mm256_setzero_pd();
852 fiy0 = _mm256_setzero_pd();
853 fiz0 = _mm256_setzero_pd();
854 fix1 = _mm256_setzero_pd();
855 fiy1 = _mm256_setzero_pd();
856 fiz1 = _mm256_setzero_pd();
857 fix2 = _mm256_setzero_pd();
858 fiy2 = _mm256_setzero_pd();
859 fiz2 = _mm256_setzero_pd();
860 fix3 = _mm256_setzero_pd();
861 fiy3 = _mm256_setzero_pd();
862 fiz3 = _mm256_setzero_pd();
864 /* Start inner kernel loop */
865 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
868 /* Get j neighbor index, and coordinate index */
873 j_coord_offsetA = DIM*jnrA;
874 j_coord_offsetB = DIM*jnrB;
875 j_coord_offsetC = DIM*jnrC;
876 j_coord_offsetD = DIM*jnrD;
878 /* load j atom coordinates */
879 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
880 x+j_coord_offsetC,x+j_coord_offsetD,
883 /* Calculate displacement vector */
884 dx00 = _mm256_sub_pd(ix0,jx0);
885 dy00 = _mm256_sub_pd(iy0,jy0);
886 dz00 = _mm256_sub_pd(iz0,jz0);
887 dx10 = _mm256_sub_pd(ix1,jx0);
888 dy10 = _mm256_sub_pd(iy1,jy0);
889 dz10 = _mm256_sub_pd(iz1,jz0);
890 dx20 = _mm256_sub_pd(ix2,jx0);
891 dy20 = _mm256_sub_pd(iy2,jy0);
892 dz20 = _mm256_sub_pd(iz2,jz0);
893 dx30 = _mm256_sub_pd(ix3,jx0);
894 dy30 = _mm256_sub_pd(iy3,jy0);
895 dz30 = _mm256_sub_pd(iz3,jz0);
897 /* Calculate squared distance and things based on it */
898 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
899 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
900 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
901 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
903 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
904 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
905 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
907 rinvsq00 = gmx_mm256_inv_pd(rsq00);
908 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
909 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
910 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
912 /* Load parameters for j particles */
913 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
914 charge+jnrC+0,charge+jnrD+0);
915 vdwjidx0A = 2*vdwtype[jnrA+0];
916 vdwjidx0B = 2*vdwtype[jnrB+0];
917 vdwjidx0C = 2*vdwtype[jnrC+0];
918 vdwjidx0D = 2*vdwtype[jnrD+0];
920 fjx0 = _mm256_setzero_pd();
921 fjy0 = _mm256_setzero_pd();
922 fjz0 = _mm256_setzero_pd();
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 if (gmx_mm256_any_lt(rsq00,rcutoff2))
931 /* Compute parameters for interactions between i and j atoms */
932 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
933 vdwioffsetptr0+vdwjidx0B,
934 vdwioffsetptr0+vdwjidx0C,
935 vdwioffsetptr0+vdwjidx0D,
938 /* LENNARD-JONES DISPERSION/REPULSION */
940 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
941 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
943 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
947 fscal = _mm256_and_pd(fscal,cutoff_mask);
949 /* Calculate temporary vectorial force */
950 tx = _mm256_mul_pd(fscal,dx00);
951 ty = _mm256_mul_pd(fscal,dy00);
952 tz = _mm256_mul_pd(fscal,dz00);
954 /* Update vectorial force */
955 fix0 = _mm256_add_pd(fix0,tx);
956 fiy0 = _mm256_add_pd(fiy0,ty);
957 fiz0 = _mm256_add_pd(fiz0,tz);
959 fjx0 = _mm256_add_pd(fjx0,tx);
960 fjy0 = _mm256_add_pd(fjy0,ty);
961 fjz0 = _mm256_add_pd(fjz0,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 if (gmx_mm256_any_lt(rsq10,rcutoff2))
972 /* Compute parameters for interactions between i and j atoms */
973 qq10 = _mm256_mul_pd(iq1,jq0);
975 /* REACTION-FIELD ELECTROSTATICS */
976 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
978 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
982 fscal = _mm256_and_pd(fscal,cutoff_mask);
984 /* Calculate temporary vectorial force */
985 tx = _mm256_mul_pd(fscal,dx10);
986 ty = _mm256_mul_pd(fscal,dy10);
987 tz = _mm256_mul_pd(fscal,dz10);
989 /* Update vectorial force */
990 fix1 = _mm256_add_pd(fix1,tx);
991 fiy1 = _mm256_add_pd(fiy1,ty);
992 fiz1 = _mm256_add_pd(fiz1,tz);
994 fjx0 = _mm256_add_pd(fjx0,tx);
995 fjy0 = _mm256_add_pd(fjy0,ty);
996 fjz0 = _mm256_add_pd(fjz0,tz);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1007 /* Compute parameters for interactions between i and j atoms */
1008 qq20 = _mm256_mul_pd(iq2,jq0);
1010 /* REACTION-FIELD ELECTROSTATICS */
1011 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1013 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1017 fscal = _mm256_and_pd(fscal,cutoff_mask);
1019 /* Calculate temporary vectorial force */
1020 tx = _mm256_mul_pd(fscal,dx20);
1021 ty = _mm256_mul_pd(fscal,dy20);
1022 tz = _mm256_mul_pd(fscal,dz20);
1024 /* Update vectorial force */
1025 fix2 = _mm256_add_pd(fix2,tx);
1026 fiy2 = _mm256_add_pd(fiy2,ty);
1027 fiz2 = _mm256_add_pd(fiz2,tz);
1029 fjx0 = _mm256_add_pd(fjx0,tx);
1030 fjy0 = _mm256_add_pd(fjy0,ty);
1031 fjz0 = _mm256_add_pd(fjz0,tz);
1035 /**************************
1036 * CALCULATE INTERACTIONS *
1037 **************************/
1039 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1042 /* Compute parameters for interactions between i and j atoms */
1043 qq30 = _mm256_mul_pd(iq3,jq0);
1045 /* REACTION-FIELD ELECTROSTATICS */
1046 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1048 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1052 fscal = _mm256_and_pd(fscal,cutoff_mask);
1054 /* Calculate temporary vectorial force */
1055 tx = _mm256_mul_pd(fscal,dx30);
1056 ty = _mm256_mul_pd(fscal,dy30);
1057 tz = _mm256_mul_pd(fscal,dz30);
1059 /* Update vectorial force */
1060 fix3 = _mm256_add_pd(fix3,tx);
1061 fiy3 = _mm256_add_pd(fiy3,ty);
1062 fiz3 = _mm256_add_pd(fiz3,tz);
1064 fjx0 = _mm256_add_pd(fjx0,tx);
1065 fjy0 = _mm256_add_pd(fjy0,ty);
1066 fjz0 = _mm256_add_pd(fjz0,tz);
1070 fjptrA = f+j_coord_offsetA;
1071 fjptrB = f+j_coord_offsetB;
1072 fjptrC = f+j_coord_offsetC;
1073 fjptrD = f+j_coord_offsetD;
1075 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1077 /* Inner loop uses 123 flops */
1080 if(jidx<j_index_end)
1083 /* Get j neighbor index, and coordinate index */
1084 jnrlistA = jjnr[jidx];
1085 jnrlistB = jjnr[jidx+1];
1086 jnrlistC = jjnr[jidx+2];
1087 jnrlistD = jjnr[jidx+3];
1088 /* Sign of each element will be negative for non-real atoms.
1089 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1090 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1092 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1094 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1095 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1096 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1098 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1099 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1100 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1101 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1102 j_coord_offsetA = DIM*jnrA;
1103 j_coord_offsetB = DIM*jnrB;
1104 j_coord_offsetC = DIM*jnrC;
1105 j_coord_offsetD = DIM*jnrD;
1107 /* load j atom coordinates */
1108 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1109 x+j_coord_offsetC,x+j_coord_offsetD,
1112 /* Calculate displacement vector */
1113 dx00 = _mm256_sub_pd(ix0,jx0);
1114 dy00 = _mm256_sub_pd(iy0,jy0);
1115 dz00 = _mm256_sub_pd(iz0,jz0);
1116 dx10 = _mm256_sub_pd(ix1,jx0);
1117 dy10 = _mm256_sub_pd(iy1,jy0);
1118 dz10 = _mm256_sub_pd(iz1,jz0);
1119 dx20 = _mm256_sub_pd(ix2,jx0);
1120 dy20 = _mm256_sub_pd(iy2,jy0);
1121 dz20 = _mm256_sub_pd(iz2,jz0);
1122 dx30 = _mm256_sub_pd(ix3,jx0);
1123 dy30 = _mm256_sub_pd(iy3,jy0);
1124 dz30 = _mm256_sub_pd(iz3,jz0);
1126 /* Calculate squared distance and things based on it */
1127 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1128 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1129 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1130 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1132 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1133 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1134 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1136 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1137 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1138 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1139 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1141 /* Load parameters for j particles */
1142 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1143 charge+jnrC+0,charge+jnrD+0);
1144 vdwjidx0A = 2*vdwtype[jnrA+0];
1145 vdwjidx0B = 2*vdwtype[jnrB+0];
1146 vdwjidx0C = 2*vdwtype[jnrC+0];
1147 vdwjidx0D = 2*vdwtype[jnrD+0];
1149 fjx0 = _mm256_setzero_pd();
1150 fjy0 = _mm256_setzero_pd();
1151 fjz0 = _mm256_setzero_pd();
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1160 /* Compute parameters for interactions between i and j atoms */
1161 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1162 vdwioffsetptr0+vdwjidx0B,
1163 vdwioffsetptr0+vdwjidx0C,
1164 vdwioffsetptr0+vdwjidx0D,
1167 /* LENNARD-JONES DISPERSION/REPULSION */
1169 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1170 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1172 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1176 fscal = _mm256_and_pd(fscal,cutoff_mask);
1178 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1180 /* Calculate temporary vectorial force */
1181 tx = _mm256_mul_pd(fscal,dx00);
1182 ty = _mm256_mul_pd(fscal,dy00);
1183 tz = _mm256_mul_pd(fscal,dz00);
1185 /* Update vectorial force */
1186 fix0 = _mm256_add_pd(fix0,tx);
1187 fiy0 = _mm256_add_pd(fiy0,ty);
1188 fiz0 = _mm256_add_pd(fiz0,tz);
1190 fjx0 = _mm256_add_pd(fjx0,tx);
1191 fjy0 = _mm256_add_pd(fjy0,ty);
1192 fjz0 = _mm256_add_pd(fjz0,tz);
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1203 /* Compute parameters for interactions between i and j atoms */
1204 qq10 = _mm256_mul_pd(iq1,jq0);
1206 /* REACTION-FIELD ELECTROSTATICS */
1207 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1209 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1213 fscal = _mm256_and_pd(fscal,cutoff_mask);
1215 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1217 /* Calculate temporary vectorial force */
1218 tx = _mm256_mul_pd(fscal,dx10);
1219 ty = _mm256_mul_pd(fscal,dy10);
1220 tz = _mm256_mul_pd(fscal,dz10);
1222 /* Update vectorial force */
1223 fix1 = _mm256_add_pd(fix1,tx);
1224 fiy1 = _mm256_add_pd(fiy1,ty);
1225 fiz1 = _mm256_add_pd(fiz1,tz);
1227 fjx0 = _mm256_add_pd(fjx0,tx);
1228 fjy0 = _mm256_add_pd(fjy0,ty);
1229 fjz0 = _mm256_add_pd(fjz0,tz);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1240 /* Compute parameters for interactions between i and j atoms */
1241 qq20 = _mm256_mul_pd(iq2,jq0);
1243 /* REACTION-FIELD ELECTROSTATICS */
1244 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1246 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1250 fscal = _mm256_and_pd(fscal,cutoff_mask);
1252 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1254 /* Calculate temporary vectorial force */
1255 tx = _mm256_mul_pd(fscal,dx20);
1256 ty = _mm256_mul_pd(fscal,dy20);
1257 tz = _mm256_mul_pd(fscal,dz20);
1259 /* Update vectorial force */
1260 fix2 = _mm256_add_pd(fix2,tx);
1261 fiy2 = _mm256_add_pd(fiy2,ty);
1262 fiz2 = _mm256_add_pd(fiz2,tz);
1264 fjx0 = _mm256_add_pd(fjx0,tx);
1265 fjy0 = _mm256_add_pd(fjy0,ty);
1266 fjz0 = _mm256_add_pd(fjz0,tz);
1270 /**************************
1271 * CALCULATE INTERACTIONS *
1272 **************************/
1274 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1277 /* Compute parameters for interactions between i and j atoms */
1278 qq30 = _mm256_mul_pd(iq3,jq0);
1280 /* REACTION-FIELD ELECTROSTATICS */
1281 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1283 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1287 fscal = _mm256_and_pd(fscal,cutoff_mask);
1289 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1291 /* Calculate temporary vectorial force */
1292 tx = _mm256_mul_pd(fscal,dx30);
1293 ty = _mm256_mul_pd(fscal,dy30);
1294 tz = _mm256_mul_pd(fscal,dz30);
1296 /* Update vectorial force */
1297 fix3 = _mm256_add_pd(fix3,tx);
1298 fiy3 = _mm256_add_pd(fiy3,ty);
1299 fiz3 = _mm256_add_pd(fiz3,tz);
1301 fjx0 = _mm256_add_pd(fjx0,tx);
1302 fjy0 = _mm256_add_pd(fjy0,ty);
1303 fjz0 = _mm256_add_pd(fjz0,tz);
1307 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1308 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1309 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1310 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1312 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1314 /* Inner loop uses 123 flops */
1317 /* End of innermost loop */
1319 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1320 f+i_coord_offset,fshift+i_shift_offset);
1322 /* Increment number of inner iterations */
1323 inneriter += j_index_end - j_index_start;
1325 /* Outer loop uses 24 flops */
1328 /* Increment number of outer iterations */
1331 /* Update outer/inner flops */
1333 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);