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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse4_1_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse4_1_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
99 __m128d dummy_mask,cutoff_mask;
100 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
101 __m128d one = _mm_set1_pd(1.0);
102 __m128d two = _mm_set1_pd(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_pd(fr->epsfac);
115 charge = mdatoms->chargeA;
116 krf = _mm_set1_pd(fr->ic->k_rf);
117 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
118 crf = _mm_set1_pd(fr->ic->c_rf);
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
126 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
127 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
128 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
130 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
131 rcutoff_scalar = fr->rcoulomb;
132 rcutoff = _mm_set1_pd(rcutoff_scalar);
133 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
135 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
136 rvdw = _mm_set1_pd(fr->rvdw);
138 /* Avoid stupid compiler warnings */
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
164 fix0 = _mm_setzero_pd();
165 fiy0 = _mm_setzero_pd();
166 fiz0 = _mm_setzero_pd();
167 fix1 = _mm_setzero_pd();
168 fiy1 = _mm_setzero_pd();
169 fiz1 = _mm_setzero_pd();
170 fix2 = _mm_setzero_pd();
171 fiy2 = _mm_setzero_pd();
172 fiz2 = _mm_setzero_pd();
174 /* Reset potential sums */
175 velecsum = _mm_setzero_pd();
176 vvdwsum = _mm_setzero_pd();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
182 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
188 /* load j atom coordinates */
189 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_pd(ix0,jx0);
194 dy00 = _mm_sub_pd(iy0,jy0);
195 dz00 = _mm_sub_pd(iz0,jz0);
196 dx10 = _mm_sub_pd(ix1,jx0);
197 dy10 = _mm_sub_pd(iy1,jy0);
198 dz10 = _mm_sub_pd(iz1,jz0);
199 dx20 = _mm_sub_pd(ix2,jx0);
200 dy20 = _mm_sub_pd(iy2,jy0);
201 dz20 = _mm_sub_pd(iz2,jz0);
203 /* Calculate squared distance and things based on it */
204 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
205 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
206 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
208 rinv00 = gmx_mm_invsqrt_pd(rsq00);
209 rinv10 = gmx_mm_invsqrt_pd(rsq10);
210 rinv20 = gmx_mm_invsqrt_pd(rsq20);
212 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
213 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
214 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
216 /* Load parameters for j particles */
217 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
218 vdwjidx0A = 2*vdwtype[jnrA+0];
219 vdwjidx0B = 2*vdwtype[jnrB+0];
221 fjx0 = _mm_setzero_pd();
222 fjy0 = _mm_setzero_pd();
223 fjz0 = _mm_setzero_pd();
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
229 if (gmx_mm_any_lt(rsq00,rcutoff2))
232 /* Compute parameters for interactions between i and j atoms */
233 qq00 = _mm_mul_pd(iq0,jq0);
234 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
235 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
237 /* REACTION-FIELD ELECTROSTATICS */
238 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
239 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
241 /* LENNARD-JONES DISPERSION/REPULSION */
243 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
244 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
245 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
246 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
247 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
248 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
250 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 velec = _mm_and_pd(velec,cutoff_mask);
254 velecsum = _mm_add_pd(velecsum,velec);
255 vvdw = _mm_and_pd(vvdw,cutoff_mask);
256 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
258 fscal = _mm_add_pd(felec,fvdw);
260 fscal = _mm_and_pd(fscal,cutoff_mask);
262 /* Calculate temporary vectorial force */
263 tx = _mm_mul_pd(fscal,dx00);
264 ty = _mm_mul_pd(fscal,dy00);
265 tz = _mm_mul_pd(fscal,dz00);
267 /* Update vectorial force */
268 fix0 = _mm_add_pd(fix0,tx);
269 fiy0 = _mm_add_pd(fiy0,ty);
270 fiz0 = _mm_add_pd(fiz0,tz);
272 fjx0 = _mm_add_pd(fjx0,tx);
273 fjy0 = _mm_add_pd(fjy0,ty);
274 fjz0 = _mm_add_pd(fjz0,tz);
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 if (gmx_mm_any_lt(rsq10,rcutoff2))
285 /* Compute parameters for interactions between i and j atoms */
286 qq10 = _mm_mul_pd(iq1,jq0);
288 /* REACTION-FIELD ELECTROSTATICS */
289 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
290 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
292 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velec = _mm_and_pd(velec,cutoff_mask);
296 velecsum = _mm_add_pd(velecsum,velec);
300 fscal = _mm_and_pd(fscal,cutoff_mask);
302 /* Calculate temporary vectorial force */
303 tx = _mm_mul_pd(fscal,dx10);
304 ty = _mm_mul_pd(fscal,dy10);
305 tz = _mm_mul_pd(fscal,dz10);
307 /* Update vectorial force */
308 fix1 = _mm_add_pd(fix1,tx);
309 fiy1 = _mm_add_pd(fiy1,ty);
310 fiz1 = _mm_add_pd(fiz1,tz);
312 fjx0 = _mm_add_pd(fjx0,tx);
313 fjy0 = _mm_add_pd(fjy0,ty);
314 fjz0 = _mm_add_pd(fjz0,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 if (gmx_mm_any_lt(rsq20,rcutoff2))
325 /* Compute parameters for interactions between i and j atoms */
326 qq20 = _mm_mul_pd(iq2,jq0);
328 /* REACTION-FIELD ELECTROSTATICS */
329 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
330 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
332 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velec = _mm_and_pd(velec,cutoff_mask);
336 velecsum = _mm_add_pd(velecsum,velec);
340 fscal = _mm_and_pd(fscal,cutoff_mask);
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_pd(fscal,dx20);
344 ty = _mm_mul_pd(fscal,dy20);
345 tz = _mm_mul_pd(fscal,dz20);
347 /* Update vectorial force */
348 fix2 = _mm_add_pd(fix2,tx);
349 fiy2 = _mm_add_pd(fiy2,ty);
350 fiz2 = _mm_add_pd(fiz2,tz);
352 fjx0 = _mm_add_pd(fjx0,tx);
353 fjy0 = _mm_add_pd(fjy0,ty);
354 fjz0 = _mm_add_pd(fjz0,tz);
358 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
360 /* Inner loop uses 129 flops */
367 j_coord_offsetA = DIM*jnrA;
369 /* load j atom coordinates */
370 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
373 /* Calculate displacement vector */
374 dx00 = _mm_sub_pd(ix0,jx0);
375 dy00 = _mm_sub_pd(iy0,jy0);
376 dz00 = _mm_sub_pd(iz0,jz0);
377 dx10 = _mm_sub_pd(ix1,jx0);
378 dy10 = _mm_sub_pd(iy1,jy0);
379 dz10 = _mm_sub_pd(iz1,jz0);
380 dx20 = _mm_sub_pd(ix2,jx0);
381 dy20 = _mm_sub_pd(iy2,jy0);
382 dz20 = _mm_sub_pd(iz2,jz0);
384 /* Calculate squared distance and things based on it */
385 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
386 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
387 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
389 rinv00 = gmx_mm_invsqrt_pd(rsq00);
390 rinv10 = gmx_mm_invsqrt_pd(rsq10);
391 rinv20 = gmx_mm_invsqrt_pd(rsq20);
393 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
394 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
395 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
397 /* Load parameters for j particles */
398 jq0 = _mm_load_sd(charge+jnrA+0);
399 vdwjidx0A = 2*vdwtype[jnrA+0];
401 fjx0 = _mm_setzero_pd();
402 fjy0 = _mm_setzero_pd();
403 fjz0 = _mm_setzero_pd();
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 if (gmx_mm_any_lt(rsq00,rcutoff2))
412 /* Compute parameters for interactions between i and j atoms */
413 qq00 = _mm_mul_pd(iq0,jq0);
414 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
416 /* REACTION-FIELD ELECTROSTATICS */
417 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
418 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
420 /* LENNARD-JONES DISPERSION/REPULSION */
422 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
423 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
424 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
425 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
426 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
427 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
429 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm_and_pd(velec,cutoff_mask);
433 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
434 velecsum = _mm_add_pd(velecsum,velec);
435 vvdw = _mm_and_pd(vvdw,cutoff_mask);
436 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
437 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
439 fscal = _mm_add_pd(felec,fvdw);
441 fscal = _mm_and_pd(fscal,cutoff_mask);
443 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
445 /* Calculate temporary vectorial force */
446 tx = _mm_mul_pd(fscal,dx00);
447 ty = _mm_mul_pd(fscal,dy00);
448 tz = _mm_mul_pd(fscal,dz00);
450 /* Update vectorial force */
451 fix0 = _mm_add_pd(fix0,tx);
452 fiy0 = _mm_add_pd(fiy0,ty);
453 fiz0 = _mm_add_pd(fiz0,tz);
455 fjx0 = _mm_add_pd(fjx0,tx);
456 fjy0 = _mm_add_pd(fjy0,ty);
457 fjz0 = _mm_add_pd(fjz0,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 if (gmx_mm_any_lt(rsq10,rcutoff2))
468 /* Compute parameters for interactions between i and j atoms */
469 qq10 = _mm_mul_pd(iq1,jq0);
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
473 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
475 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_pd(velec,cutoff_mask);
479 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
480 velecsum = _mm_add_pd(velecsum,velec);
484 fscal = _mm_and_pd(fscal,cutoff_mask);
486 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_pd(fscal,dx10);
490 ty = _mm_mul_pd(fscal,dy10);
491 tz = _mm_mul_pd(fscal,dz10);
493 /* Update vectorial force */
494 fix1 = _mm_add_pd(fix1,tx);
495 fiy1 = _mm_add_pd(fiy1,ty);
496 fiz1 = _mm_add_pd(fiz1,tz);
498 fjx0 = _mm_add_pd(fjx0,tx);
499 fjy0 = _mm_add_pd(fjy0,ty);
500 fjz0 = _mm_add_pd(fjz0,tz);
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
508 if (gmx_mm_any_lt(rsq20,rcutoff2))
511 /* Compute parameters for interactions between i and j atoms */
512 qq20 = _mm_mul_pd(iq2,jq0);
514 /* REACTION-FIELD ELECTROSTATICS */
515 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
516 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
518 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _mm_and_pd(velec,cutoff_mask);
522 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
523 velecsum = _mm_add_pd(velecsum,velec);
527 fscal = _mm_and_pd(fscal,cutoff_mask);
529 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_pd(fscal,dx20);
533 ty = _mm_mul_pd(fscal,dy20);
534 tz = _mm_mul_pd(fscal,dz20);
536 /* Update vectorial force */
537 fix2 = _mm_add_pd(fix2,tx);
538 fiy2 = _mm_add_pd(fiy2,ty);
539 fiz2 = _mm_add_pd(fiz2,tz);
541 fjx0 = _mm_add_pd(fjx0,tx);
542 fjy0 = _mm_add_pd(fjy0,ty);
543 fjz0 = _mm_add_pd(fjz0,tz);
547 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
549 /* Inner loop uses 129 flops */
552 /* End of innermost loop */
554 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
555 f+i_coord_offset,fshift+i_shift_offset);
558 /* Update potential energies */
559 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
560 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
562 /* Increment number of inner iterations */
563 inneriter += j_index_end - j_index_start;
565 /* Outer loop uses 20 flops */
568 /* Increment number of outer iterations */
571 /* Update outer/inner flops */
573 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
576 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_double
577 * Electrostatics interaction: ReactionField
578 * VdW interaction: LennardJones
579 * Geometry: Water3-Particle
580 * Calculate force/pot: Force
583 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_double
584 (t_nblist * gmx_restrict nlist,
585 rvec * gmx_restrict xx,
586 rvec * gmx_restrict ff,
587 t_forcerec * gmx_restrict fr,
588 t_mdatoms * gmx_restrict mdatoms,
589 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
590 t_nrnb * gmx_restrict nrnb)
592 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
593 * just 0 for non-waters.
594 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
595 * jnr indices corresponding to data put in the four positions in the SIMD register.
597 int i_shift_offset,i_coord_offset,outeriter,inneriter;
598 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
600 int j_coord_offsetA,j_coord_offsetB;
601 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
603 real *shiftvec,*fshift,*x,*f;
604 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
606 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
608 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
610 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
611 int vdwjidx0A,vdwjidx0B;
612 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
613 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
614 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
615 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
616 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
619 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
622 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
623 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
624 __m128d dummy_mask,cutoff_mask;
625 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
626 __m128d one = _mm_set1_pd(1.0);
627 __m128d two = _mm_set1_pd(2.0);
633 jindex = nlist->jindex;
635 shiftidx = nlist->shift;
637 shiftvec = fr->shift_vec[0];
638 fshift = fr->fshift[0];
639 facel = _mm_set1_pd(fr->epsfac);
640 charge = mdatoms->chargeA;
641 krf = _mm_set1_pd(fr->ic->k_rf);
642 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
643 crf = _mm_set1_pd(fr->ic->c_rf);
644 nvdwtype = fr->ntype;
646 vdwtype = mdatoms->typeA;
648 /* Setup water-specific parameters */
649 inr = nlist->iinr[0];
650 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
651 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
652 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
653 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
655 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
656 rcutoff_scalar = fr->rcoulomb;
657 rcutoff = _mm_set1_pd(rcutoff_scalar);
658 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
660 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
661 rvdw = _mm_set1_pd(fr->rvdw);
663 /* Avoid stupid compiler warnings */
671 /* Start outer loop over neighborlists */
672 for(iidx=0; iidx<nri; iidx++)
674 /* Load shift vector for this list */
675 i_shift_offset = DIM*shiftidx[iidx];
677 /* Load limits for loop over neighbors */
678 j_index_start = jindex[iidx];
679 j_index_end = jindex[iidx+1];
681 /* Get outer coordinate index */
683 i_coord_offset = DIM*inr;
685 /* Load i particle coords and add shift vector */
686 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
687 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
689 fix0 = _mm_setzero_pd();
690 fiy0 = _mm_setzero_pd();
691 fiz0 = _mm_setzero_pd();
692 fix1 = _mm_setzero_pd();
693 fiy1 = _mm_setzero_pd();
694 fiz1 = _mm_setzero_pd();
695 fix2 = _mm_setzero_pd();
696 fiy2 = _mm_setzero_pd();
697 fiz2 = _mm_setzero_pd();
699 /* Start inner kernel loop */
700 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
703 /* Get j neighbor index, and coordinate index */
706 j_coord_offsetA = DIM*jnrA;
707 j_coord_offsetB = DIM*jnrB;
709 /* load j atom coordinates */
710 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
713 /* Calculate displacement vector */
714 dx00 = _mm_sub_pd(ix0,jx0);
715 dy00 = _mm_sub_pd(iy0,jy0);
716 dz00 = _mm_sub_pd(iz0,jz0);
717 dx10 = _mm_sub_pd(ix1,jx0);
718 dy10 = _mm_sub_pd(iy1,jy0);
719 dz10 = _mm_sub_pd(iz1,jz0);
720 dx20 = _mm_sub_pd(ix2,jx0);
721 dy20 = _mm_sub_pd(iy2,jy0);
722 dz20 = _mm_sub_pd(iz2,jz0);
724 /* Calculate squared distance and things based on it */
725 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
726 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
727 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
729 rinv00 = gmx_mm_invsqrt_pd(rsq00);
730 rinv10 = gmx_mm_invsqrt_pd(rsq10);
731 rinv20 = gmx_mm_invsqrt_pd(rsq20);
733 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
734 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
735 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
737 /* Load parameters for j particles */
738 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
739 vdwjidx0A = 2*vdwtype[jnrA+0];
740 vdwjidx0B = 2*vdwtype[jnrB+0];
742 fjx0 = _mm_setzero_pd();
743 fjy0 = _mm_setzero_pd();
744 fjz0 = _mm_setzero_pd();
746 /**************************
747 * CALCULATE INTERACTIONS *
748 **************************/
750 if (gmx_mm_any_lt(rsq00,rcutoff2))
753 /* Compute parameters for interactions between i and j atoms */
754 qq00 = _mm_mul_pd(iq0,jq0);
755 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
756 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
758 /* REACTION-FIELD ELECTROSTATICS */
759 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
761 /* LENNARD-JONES DISPERSION/REPULSION */
763 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
764 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
766 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
768 fscal = _mm_add_pd(felec,fvdw);
770 fscal = _mm_and_pd(fscal,cutoff_mask);
772 /* Calculate temporary vectorial force */
773 tx = _mm_mul_pd(fscal,dx00);
774 ty = _mm_mul_pd(fscal,dy00);
775 tz = _mm_mul_pd(fscal,dz00);
777 /* Update vectorial force */
778 fix0 = _mm_add_pd(fix0,tx);
779 fiy0 = _mm_add_pd(fiy0,ty);
780 fiz0 = _mm_add_pd(fiz0,tz);
782 fjx0 = _mm_add_pd(fjx0,tx);
783 fjy0 = _mm_add_pd(fjy0,ty);
784 fjz0 = _mm_add_pd(fjz0,tz);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 if (gmx_mm_any_lt(rsq10,rcutoff2))
795 /* Compute parameters for interactions between i and j atoms */
796 qq10 = _mm_mul_pd(iq1,jq0);
798 /* REACTION-FIELD ELECTROSTATICS */
799 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
801 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
805 fscal = _mm_and_pd(fscal,cutoff_mask);
807 /* Calculate temporary vectorial force */
808 tx = _mm_mul_pd(fscal,dx10);
809 ty = _mm_mul_pd(fscal,dy10);
810 tz = _mm_mul_pd(fscal,dz10);
812 /* Update vectorial force */
813 fix1 = _mm_add_pd(fix1,tx);
814 fiy1 = _mm_add_pd(fiy1,ty);
815 fiz1 = _mm_add_pd(fiz1,tz);
817 fjx0 = _mm_add_pd(fjx0,tx);
818 fjy0 = _mm_add_pd(fjy0,ty);
819 fjz0 = _mm_add_pd(fjz0,tz);
823 /**************************
824 * CALCULATE INTERACTIONS *
825 **************************/
827 if (gmx_mm_any_lt(rsq20,rcutoff2))
830 /* Compute parameters for interactions between i and j atoms */
831 qq20 = _mm_mul_pd(iq2,jq0);
833 /* REACTION-FIELD ELECTROSTATICS */
834 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
836 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
840 fscal = _mm_and_pd(fscal,cutoff_mask);
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_pd(fscal,dx20);
844 ty = _mm_mul_pd(fscal,dy20);
845 tz = _mm_mul_pd(fscal,dz20);
847 /* Update vectorial force */
848 fix2 = _mm_add_pd(fix2,tx);
849 fiy2 = _mm_add_pd(fiy2,ty);
850 fiz2 = _mm_add_pd(fiz2,tz);
852 fjx0 = _mm_add_pd(fjx0,tx);
853 fjy0 = _mm_add_pd(fjy0,ty);
854 fjz0 = _mm_add_pd(fjz0,tz);
858 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
860 /* Inner loop uses 100 flops */
867 j_coord_offsetA = DIM*jnrA;
869 /* load j atom coordinates */
870 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
873 /* Calculate displacement vector */
874 dx00 = _mm_sub_pd(ix0,jx0);
875 dy00 = _mm_sub_pd(iy0,jy0);
876 dz00 = _mm_sub_pd(iz0,jz0);
877 dx10 = _mm_sub_pd(ix1,jx0);
878 dy10 = _mm_sub_pd(iy1,jy0);
879 dz10 = _mm_sub_pd(iz1,jz0);
880 dx20 = _mm_sub_pd(ix2,jx0);
881 dy20 = _mm_sub_pd(iy2,jy0);
882 dz20 = _mm_sub_pd(iz2,jz0);
884 /* Calculate squared distance and things based on it */
885 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
886 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
887 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
889 rinv00 = gmx_mm_invsqrt_pd(rsq00);
890 rinv10 = gmx_mm_invsqrt_pd(rsq10);
891 rinv20 = gmx_mm_invsqrt_pd(rsq20);
893 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
894 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
895 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
897 /* Load parameters for j particles */
898 jq0 = _mm_load_sd(charge+jnrA+0);
899 vdwjidx0A = 2*vdwtype[jnrA+0];
901 fjx0 = _mm_setzero_pd();
902 fjy0 = _mm_setzero_pd();
903 fjz0 = _mm_setzero_pd();
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 if (gmx_mm_any_lt(rsq00,rcutoff2))
912 /* Compute parameters for interactions between i and j atoms */
913 qq00 = _mm_mul_pd(iq0,jq0);
914 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
916 /* REACTION-FIELD ELECTROSTATICS */
917 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
919 /* LENNARD-JONES DISPERSION/REPULSION */
921 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
922 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
924 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
926 fscal = _mm_add_pd(felec,fvdw);
928 fscal = _mm_and_pd(fscal,cutoff_mask);
930 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
932 /* Calculate temporary vectorial force */
933 tx = _mm_mul_pd(fscal,dx00);
934 ty = _mm_mul_pd(fscal,dy00);
935 tz = _mm_mul_pd(fscal,dz00);
937 /* Update vectorial force */
938 fix0 = _mm_add_pd(fix0,tx);
939 fiy0 = _mm_add_pd(fiy0,ty);
940 fiz0 = _mm_add_pd(fiz0,tz);
942 fjx0 = _mm_add_pd(fjx0,tx);
943 fjy0 = _mm_add_pd(fjy0,ty);
944 fjz0 = _mm_add_pd(fjz0,tz);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 if (gmx_mm_any_lt(rsq10,rcutoff2))
955 /* Compute parameters for interactions between i and j atoms */
956 qq10 = _mm_mul_pd(iq1,jq0);
958 /* REACTION-FIELD ELECTROSTATICS */
959 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
961 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
965 fscal = _mm_and_pd(fscal,cutoff_mask);
967 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
969 /* Calculate temporary vectorial force */
970 tx = _mm_mul_pd(fscal,dx10);
971 ty = _mm_mul_pd(fscal,dy10);
972 tz = _mm_mul_pd(fscal,dz10);
974 /* Update vectorial force */
975 fix1 = _mm_add_pd(fix1,tx);
976 fiy1 = _mm_add_pd(fiy1,ty);
977 fiz1 = _mm_add_pd(fiz1,tz);
979 fjx0 = _mm_add_pd(fjx0,tx);
980 fjy0 = _mm_add_pd(fjy0,ty);
981 fjz0 = _mm_add_pd(fjz0,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 if (gmx_mm_any_lt(rsq20,rcutoff2))
992 /* Compute parameters for interactions between i and j atoms */
993 qq20 = _mm_mul_pd(iq2,jq0);
995 /* REACTION-FIELD ELECTROSTATICS */
996 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
998 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1002 fscal = _mm_and_pd(fscal,cutoff_mask);
1004 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1006 /* Calculate temporary vectorial force */
1007 tx = _mm_mul_pd(fscal,dx20);
1008 ty = _mm_mul_pd(fscal,dy20);
1009 tz = _mm_mul_pd(fscal,dz20);
1011 /* Update vectorial force */
1012 fix2 = _mm_add_pd(fix2,tx);
1013 fiy2 = _mm_add_pd(fiy2,ty);
1014 fiz2 = _mm_add_pd(fiz2,tz);
1016 fjx0 = _mm_add_pd(fjx0,tx);
1017 fjy0 = _mm_add_pd(fjy0,ty);
1018 fjz0 = _mm_add_pd(fjz0,tz);
1022 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1024 /* Inner loop uses 100 flops */
1027 /* End of innermost loop */
1029 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1030 f+i_coord_offset,fshift+i_shift_offset);
1032 /* Increment number of inner iterations */
1033 inneriter += j_index_end - j_index_start;
1035 /* Outer loop uses 18 flops */
1038 /* Increment number of outer iterations */
1041 /* Update outer/inner flops */
1043 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);