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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_sse2_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;
93 __m128d dummy_mask,cutoff_mask;
94 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
95 __m128d one = _mm_set1_pd(1.0);
96 __m128d two = _mm_set1_pd(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm_set1_pd(fr->epsfac);
109 charge = mdatoms->chargeA;
110 krf = _mm_set1_pd(fr->ic->k_rf);
111 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
112 crf = _mm_set1_pd(fr->ic->c_rf);
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
117 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
118 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
120 /* Avoid stupid compiler warnings */
128 /* Start outer loop over neighborlists */
129 for(iidx=0; iidx<nri; iidx++)
131 /* Load shift vector for this list */
132 i_shift_offset = DIM*shiftidx[iidx];
134 /* Load limits for loop over neighbors */
135 j_index_start = jindex[iidx];
136 j_index_end = jindex[iidx+1];
138 /* Get outer coordinate index */
140 i_coord_offset = DIM*inr;
142 /* Load i particle coords and add shift vector */
143 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
144 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
146 fix0 = _mm_setzero_pd();
147 fiy0 = _mm_setzero_pd();
148 fiz0 = _mm_setzero_pd();
149 fix1 = _mm_setzero_pd();
150 fiy1 = _mm_setzero_pd();
151 fiz1 = _mm_setzero_pd();
152 fix2 = _mm_setzero_pd();
153 fiy2 = _mm_setzero_pd();
154 fiz2 = _mm_setzero_pd();
156 /* Reset potential sums */
157 velecsum = _mm_setzero_pd();
159 /* Start inner kernel loop */
160 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
163 /* Get j neighbor index, and coordinate index */
166 j_coord_offsetA = DIM*jnrA;
167 j_coord_offsetB = DIM*jnrB;
169 /* load j atom coordinates */
170 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
173 /* Calculate displacement vector */
174 dx00 = _mm_sub_pd(ix0,jx0);
175 dy00 = _mm_sub_pd(iy0,jy0);
176 dz00 = _mm_sub_pd(iz0,jz0);
177 dx10 = _mm_sub_pd(ix1,jx0);
178 dy10 = _mm_sub_pd(iy1,jy0);
179 dz10 = _mm_sub_pd(iz1,jz0);
180 dx20 = _mm_sub_pd(ix2,jx0);
181 dy20 = _mm_sub_pd(iy2,jy0);
182 dz20 = _mm_sub_pd(iz2,jz0);
184 /* Calculate squared distance and things based on it */
185 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
186 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
187 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
189 rinv00 = gmx_mm_invsqrt_pd(rsq00);
190 rinv10 = gmx_mm_invsqrt_pd(rsq10);
191 rinv20 = gmx_mm_invsqrt_pd(rsq20);
193 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
194 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
195 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
197 /* Load parameters for j particles */
198 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
200 fjx0 = _mm_setzero_pd();
201 fjy0 = _mm_setzero_pd();
202 fjz0 = _mm_setzero_pd();
204 /**************************
205 * CALCULATE INTERACTIONS *
206 **************************/
208 /* Compute parameters for interactions between i and j atoms */
209 qq00 = _mm_mul_pd(iq0,jq0);
211 /* REACTION-FIELD ELECTROSTATICS */
212 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
213 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
215 /* Update potential sum for this i atom from the interaction with this j atom. */
216 velecsum = _mm_add_pd(velecsum,velec);
220 /* Calculate temporary vectorial force */
221 tx = _mm_mul_pd(fscal,dx00);
222 ty = _mm_mul_pd(fscal,dy00);
223 tz = _mm_mul_pd(fscal,dz00);
225 /* Update vectorial force */
226 fix0 = _mm_add_pd(fix0,tx);
227 fiy0 = _mm_add_pd(fiy0,ty);
228 fiz0 = _mm_add_pd(fiz0,tz);
230 fjx0 = _mm_add_pd(fjx0,tx);
231 fjy0 = _mm_add_pd(fjy0,ty);
232 fjz0 = _mm_add_pd(fjz0,tz);
234 /**************************
235 * CALCULATE INTERACTIONS *
236 **************************/
238 /* Compute parameters for interactions between i and j atoms */
239 qq10 = _mm_mul_pd(iq1,jq0);
241 /* REACTION-FIELD ELECTROSTATICS */
242 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
243 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
245 /* Update potential sum for this i atom from the interaction with this j atom. */
246 velecsum = _mm_add_pd(velecsum,velec);
250 /* Calculate temporary vectorial force */
251 tx = _mm_mul_pd(fscal,dx10);
252 ty = _mm_mul_pd(fscal,dy10);
253 tz = _mm_mul_pd(fscal,dz10);
255 /* Update vectorial force */
256 fix1 = _mm_add_pd(fix1,tx);
257 fiy1 = _mm_add_pd(fiy1,ty);
258 fiz1 = _mm_add_pd(fiz1,tz);
260 fjx0 = _mm_add_pd(fjx0,tx);
261 fjy0 = _mm_add_pd(fjy0,ty);
262 fjz0 = _mm_add_pd(fjz0,tz);
264 /**************************
265 * CALCULATE INTERACTIONS *
266 **************************/
268 /* Compute parameters for interactions between i and j atoms */
269 qq20 = _mm_mul_pd(iq2,jq0);
271 /* REACTION-FIELD ELECTROSTATICS */
272 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
273 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velecsum = _mm_add_pd(velecsum,velec);
280 /* Calculate temporary vectorial force */
281 tx = _mm_mul_pd(fscal,dx20);
282 ty = _mm_mul_pd(fscal,dy20);
283 tz = _mm_mul_pd(fscal,dz20);
285 /* Update vectorial force */
286 fix2 = _mm_add_pd(fix2,tx);
287 fiy2 = _mm_add_pd(fiy2,ty);
288 fiz2 = _mm_add_pd(fiz2,tz);
290 fjx0 = _mm_add_pd(fjx0,tx);
291 fjy0 = _mm_add_pd(fjy0,ty);
292 fjz0 = _mm_add_pd(fjz0,tz);
294 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
296 /* Inner loop uses 99 flops */
303 j_coord_offsetA = DIM*jnrA;
305 /* load j atom coordinates */
306 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
309 /* Calculate displacement vector */
310 dx00 = _mm_sub_pd(ix0,jx0);
311 dy00 = _mm_sub_pd(iy0,jy0);
312 dz00 = _mm_sub_pd(iz0,jz0);
313 dx10 = _mm_sub_pd(ix1,jx0);
314 dy10 = _mm_sub_pd(iy1,jy0);
315 dz10 = _mm_sub_pd(iz1,jz0);
316 dx20 = _mm_sub_pd(ix2,jx0);
317 dy20 = _mm_sub_pd(iy2,jy0);
318 dz20 = _mm_sub_pd(iz2,jz0);
320 /* Calculate squared distance and things based on it */
321 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
322 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
323 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
325 rinv00 = gmx_mm_invsqrt_pd(rsq00);
326 rinv10 = gmx_mm_invsqrt_pd(rsq10);
327 rinv20 = gmx_mm_invsqrt_pd(rsq20);
329 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
330 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
331 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
333 /* Load parameters for j particles */
334 jq0 = _mm_load_sd(charge+jnrA+0);
336 fjx0 = _mm_setzero_pd();
337 fjy0 = _mm_setzero_pd();
338 fjz0 = _mm_setzero_pd();
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 /* Compute parameters for interactions between i and j atoms */
345 qq00 = _mm_mul_pd(iq0,jq0);
347 /* REACTION-FIELD ELECTROSTATICS */
348 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
349 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
353 velecsum = _mm_add_pd(velecsum,velec);
357 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
359 /* Calculate temporary vectorial force */
360 tx = _mm_mul_pd(fscal,dx00);
361 ty = _mm_mul_pd(fscal,dy00);
362 tz = _mm_mul_pd(fscal,dz00);
364 /* Update vectorial force */
365 fix0 = _mm_add_pd(fix0,tx);
366 fiy0 = _mm_add_pd(fiy0,ty);
367 fiz0 = _mm_add_pd(fiz0,tz);
369 fjx0 = _mm_add_pd(fjx0,tx);
370 fjy0 = _mm_add_pd(fjy0,ty);
371 fjz0 = _mm_add_pd(fjz0,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 /* Compute parameters for interactions between i and j atoms */
378 qq10 = _mm_mul_pd(iq1,jq0);
380 /* REACTION-FIELD ELECTROSTATICS */
381 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
382 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
386 velecsum = _mm_add_pd(velecsum,velec);
390 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
392 /* Calculate temporary vectorial force */
393 tx = _mm_mul_pd(fscal,dx10);
394 ty = _mm_mul_pd(fscal,dy10);
395 tz = _mm_mul_pd(fscal,dz10);
397 /* Update vectorial force */
398 fix1 = _mm_add_pd(fix1,tx);
399 fiy1 = _mm_add_pd(fiy1,ty);
400 fiz1 = _mm_add_pd(fiz1,tz);
402 fjx0 = _mm_add_pd(fjx0,tx);
403 fjy0 = _mm_add_pd(fjy0,ty);
404 fjz0 = _mm_add_pd(fjz0,tz);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 /* Compute parameters for interactions between i and j atoms */
411 qq20 = _mm_mul_pd(iq2,jq0);
413 /* REACTION-FIELD ELECTROSTATICS */
414 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
415 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
417 /* Update potential sum for this i atom from the interaction with this j atom. */
418 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
419 velecsum = _mm_add_pd(velecsum,velec);
423 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
425 /* Calculate temporary vectorial force */
426 tx = _mm_mul_pd(fscal,dx20);
427 ty = _mm_mul_pd(fscal,dy20);
428 tz = _mm_mul_pd(fscal,dz20);
430 /* Update vectorial force */
431 fix2 = _mm_add_pd(fix2,tx);
432 fiy2 = _mm_add_pd(fiy2,ty);
433 fiz2 = _mm_add_pd(fiz2,tz);
435 fjx0 = _mm_add_pd(fjx0,tx);
436 fjy0 = _mm_add_pd(fjy0,ty);
437 fjz0 = _mm_add_pd(fjz0,tz);
439 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
441 /* Inner loop uses 99 flops */
444 /* End of innermost loop */
446 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
447 f+i_coord_offset,fshift+i_shift_offset);
450 /* Update potential energies */
451 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
453 /* Increment number of inner iterations */
454 inneriter += j_index_end - j_index_start;
456 /* Outer loop uses 19 flops */
459 /* Increment number of outer iterations */
462 /* Update outer/inner flops */
464 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*99);
467 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sse2_double
468 * Electrostatics interaction: ReactionField
469 * VdW interaction: None
470 * Geometry: Water3-Particle
471 * Calculate force/pot: Force
474 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sse2_double
475 (t_nblist * gmx_restrict nlist,
476 rvec * gmx_restrict xx,
477 rvec * gmx_restrict ff,
478 t_forcerec * gmx_restrict fr,
479 t_mdatoms * gmx_restrict mdatoms,
480 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
481 t_nrnb * gmx_restrict nrnb)
483 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
484 * just 0 for non-waters.
485 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
486 * jnr indices corresponding to data put in the four positions in the SIMD register.
488 int i_shift_offset,i_coord_offset,outeriter,inneriter;
489 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
491 int j_coord_offsetA,j_coord_offsetB;
492 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
494 real *shiftvec,*fshift,*x,*f;
495 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
497 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
499 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
501 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
502 int vdwjidx0A,vdwjidx0B;
503 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
504 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
505 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
506 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
507 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
509 __m128d dummy_mask,cutoff_mask;
510 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
511 __m128d one = _mm_set1_pd(1.0);
512 __m128d two = _mm_set1_pd(2.0);
518 jindex = nlist->jindex;
520 shiftidx = nlist->shift;
522 shiftvec = fr->shift_vec[0];
523 fshift = fr->fshift[0];
524 facel = _mm_set1_pd(fr->epsfac);
525 charge = mdatoms->chargeA;
526 krf = _mm_set1_pd(fr->ic->k_rf);
527 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
528 crf = _mm_set1_pd(fr->ic->c_rf);
530 /* Setup water-specific parameters */
531 inr = nlist->iinr[0];
532 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
533 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
534 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
536 /* Avoid stupid compiler warnings */
544 /* Start outer loop over neighborlists */
545 for(iidx=0; iidx<nri; iidx++)
547 /* Load shift vector for this list */
548 i_shift_offset = DIM*shiftidx[iidx];
550 /* Load limits for loop over neighbors */
551 j_index_start = jindex[iidx];
552 j_index_end = jindex[iidx+1];
554 /* Get outer coordinate index */
556 i_coord_offset = DIM*inr;
558 /* Load i particle coords and add shift vector */
559 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
560 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
562 fix0 = _mm_setzero_pd();
563 fiy0 = _mm_setzero_pd();
564 fiz0 = _mm_setzero_pd();
565 fix1 = _mm_setzero_pd();
566 fiy1 = _mm_setzero_pd();
567 fiz1 = _mm_setzero_pd();
568 fix2 = _mm_setzero_pd();
569 fiy2 = _mm_setzero_pd();
570 fiz2 = _mm_setzero_pd();
572 /* Start inner kernel loop */
573 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
576 /* Get j neighbor index, and coordinate index */
579 j_coord_offsetA = DIM*jnrA;
580 j_coord_offsetB = DIM*jnrB;
582 /* load j atom coordinates */
583 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
586 /* Calculate displacement vector */
587 dx00 = _mm_sub_pd(ix0,jx0);
588 dy00 = _mm_sub_pd(iy0,jy0);
589 dz00 = _mm_sub_pd(iz0,jz0);
590 dx10 = _mm_sub_pd(ix1,jx0);
591 dy10 = _mm_sub_pd(iy1,jy0);
592 dz10 = _mm_sub_pd(iz1,jz0);
593 dx20 = _mm_sub_pd(ix2,jx0);
594 dy20 = _mm_sub_pd(iy2,jy0);
595 dz20 = _mm_sub_pd(iz2,jz0);
597 /* Calculate squared distance and things based on it */
598 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
599 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
600 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
602 rinv00 = gmx_mm_invsqrt_pd(rsq00);
603 rinv10 = gmx_mm_invsqrt_pd(rsq10);
604 rinv20 = gmx_mm_invsqrt_pd(rsq20);
606 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
607 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
608 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
610 /* Load parameters for j particles */
611 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
613 fjx0 = _mm_setzero_pd();
614 fjy0 = _mm_setzero_pd();
615 fjz0 = _mm_setzero_pd();
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 /* Compute parameters for interactions between i and j atoms */
622 qq00 = _mm_mul_pd(iq0,jq0);
624 /* REACTION-FIELD ELECTROSTATICS */
625 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
629 /* Calculate temporary vectorial force */
630 tx = _mm_mul_pd(fscal,dx00);
631 ty = _mm_mul_pd(fscal,dy00);
632 tz = _mm_mul_pd(fscal,dz00);
634 /* Update vectorial force */
635 fix0 = _mm_add_pd(fix0,tx);
636 fiy0 = _mm_add_pd(fiy0,ty);
637 fiz0 = _mm_add_pd(fiz0,tz);
639 fjx0 = _mm_add_pd(fjx0,tx);
640 fjy0 = _mm_add_pd(fjy0,ty);
641 fjz0 = _mm_add_pd(fjz0,tz);
643 /**************************
644 * CALCULATE INTERACTIONS *
645 **************************/
647 /* Compute parameters for interactions between i and j atoms */
648 qq10 = _mm_mul_pd(iq1,jq0);
650 /* REACTION-FIELD ELECTROSTATICS */
651 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
655 /* Calculate temporary vectorial force */
656 tx = _mm_mul_pd(fscal,dx10);
657 ty = _mm_mul_pd(fscal,dy10);
658 tz = _mm_mul_pd(fscal,dz10);
660 /* Update vectorial force */
661 fix1 = _mm_add_pd(fix1,tx);
662 fiy1 = _mm_add_pd(fiy1,ty);
663 fiz1 = _mm_add_pd(fiz1,tz);
665 fjx0 = _mm_add_pd(fjx0,tx);
666 fjy0 = _mm_add_pd(fjy0,ty);
667 fjz0 = _mm_add_pd(fjz0,tz);
669 /**************************
670 * CALCULATE INTERACTIONS *
671 **************************/
673 /* Compute parameters for interactions between i and j atoms */
674 qq20 = _mm_mul_pd(iq2,jq0);
676 /* REACTION-FIELD ELECTROSTATICS */
677 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
681 /* Calculate temporary vectorial force */
682 tx = _mm_mul_pd(fscal,dx20);
683 ty = _mm_mul_pd(fscal,dy20);
684 tz = _mm_mul_pd(fscal,dz20);
686 /* Update vectorial force */
687 fix2 = _mm_add_pd(fix2,tx);
688 fiy2 = _mm_add_pd(fiy2,ty);
689 fiz2 = _mm_add_pd(fiz2,tz);
691 fjx0 = _mm_add_pd(fjx0,tx);
692 fjy0 = _mm_add_pd(fjy0,ty);
693 fjz0 = _mm_add_pd(fjz0,tz);
695 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
697 /* Inner loop uses 84 flops */
704 j_coord_offsetA = DIM*jnrA;
706 /* load j atom coordinates */
707 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
710 /* Calculate displacement vector */
711 dx00 = _mm_sub_pd(ix0,jx0);
712 dy00 = _mm_sub_pd(iy0,jy0);
713 dz00 = _mm_sub_pd(iz0,jz0);
714 dx10 = _mm_sub_pd(ix1,jx0);
715 dy10 = _mm_sub_pd(iy1,jy0);
716 dz10 = _mm_sub_pd(iz1,jz0);
717 dx20 = _mm_sub_pd(ix2,jx0);
718 dy20 = _mm_sub_pd(iy2,jy0);
719 dz20 = _mm_sub_pd(iz2,jz0);
721 /* Calculate squared distance and things based on it */
722 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
723 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
724 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
726 rinv00 = gmx_mm_invsqrt_pd(rsq00);
727 rinv10 = gmx_mm_invsqrt_pd(rsq10);
728 rinv20 = gmx_mm_invsqrt_pd(rsq20);
730 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
731 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
732 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
734 /* Load parameters for j particles */
735 jq0 = _mm_load_sd(charge+jnrA+0);
737 fjx0 = _mm_setzero_pd();
738 fjy0 = _mm_setzero_pd();
739 fjz0 = _mm_setzero_pd();
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
745 /* Compute parameters for interactions between i and j atoms */
746 qq00 = _mm_mul_pd(iq0,jq0);
748 /* REACTION-FIELD ELECTROSTATICS */
749 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
755 /* Calculate temporary vectorial force */
756 tx = _mm_mul_pd(fscal,dx00);
757 ty = _mm_mul_pd(fscal,dy00);
758 tz = _mm_mul_pd(fscal,dz00);
760 /* Update vectorial force */
761 fix0 = _mm_add_pd(fix0,tx);
762 fiy0 = _mm_add_pd(fiy0,ty);
763 fiz0 = _mm_add_pd(fiz0,tz);
765 fjx0 = _mm_add_pd(fjx0,tx);
766 fjy0 = _mm_add_pd(fjy0,ty);
767 fjz0 = _mm_add_pd(fjz0,tz);
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 /* Compute parameters for interactions between i and j atoms */
774 qq10 = _mm_mul_pd(iq1,jq0);
776 /* REACTION-FIELD ELECTROSTATICS */
777 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
781 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
783 /* Calculate temporary vectorial force */
784 tx = _mm_mul_pd(fscal,dx10);
785 ty = _mm_mul_pd(fscal,dy10);
786 tz = _mm_mul_pd(fscal,dz10);
788 /* Update vectorial force */
789 fix1 = _mm_add_pd(fix1,tx);
790 fiy1 = _mm_add_pd(fiy1,ty);
791 fiz1 = _mm_add_pd(fiz1,tz);
793 fjx0 = _mm_add_pd(fjx0,tx);
794 fjy0 = _mm_add_pd(fjy0,ty);
795 fjz0 = _mm_add_pd(fjz0,tz);
797 /**************************
798 * CALCULATE INTERACTIONS *
799 **************************/
801 /* Compute parameters for interactions between i and j atoms */
802 qq20 = _mm_mul_pd(iq2,jq0);
804 /* REACTION-FIELD ELECTROSTATICS */
805 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
809 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_pd(fscal,dx20);
813 ty = _mm_mul_pd(fscal,dy20);
814 tz = _mm_mul_pd(fscal,dz20);
816 /* Update vectorial force */
817 fix2 = _mm_add_pd(fix2,tx);
818 fiy2 = _mm_add_pd(fiy2,ty);
819 fiz2 = _mm_add_pd(fiz2,tz);
821 fjx0 = _mm_add_pd(fjx0,tx);
822 fjy0 = _mm_add_pd(fjy0,ty);
823 fjz0 = _mm_add_pd(fjz0,tz);
825 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
827 /* Inner loop uses 84 flops */
830 /* End of innermost loop */
832 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
833 f+i_coord_offset,fshift+i_shift_offset);
835 /* Increment number of inner iterations */
836 inneriter += j_index_end - j_index_start;
838 /* Outer loop uses 18 flops */
841 /* Increment number of outer iterations */
844 /* Update outer/inner flops */
846 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*84);