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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwNone_GeomW4P1_VF_sse2_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm_set1_pd(fr->ic->k_rf);
113 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
114 crf = _mm_set1_pd(fr->ic->c_rf);
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
119 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
120 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
122 /* Avoid stupid compiler warnings */
130 /* Start outer loop over neighborlists */
131 for(iidx=0; iidx<nri; iidx++)
133 /* Load shift vector for this list */
134 i_shift_offset = DIM*shiftidx[iidx];
136 /* Load limits for loop over neighbors */
137 j_index_start = jindex[iidx];
138 j_index_end = jindex[iidx+1];
140 /* Get outer coordinate index */
142 i_coord_offset = DIM*inr;
144 /* Load i particle coords and add shift vector */
145 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
146 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
148 fix1 = _mm_setzero_pd();
149 fiy1 = _mm_setzero_pd();
150 fiz1 = _mm_setzero_pd();
151 fix2 = _mm_setzero_pd();
152 fiy2 = _mm_setzero_pd();
153 fiz2 = _mm_setzero_pd();
154 fix3 = _mm_setzero_pd();
155 fiy3 = _mm_setzero_pd();
156 fiz3 = _mm_setzero_pd();
158 /* Reset potential sums */
159 velecsum = _mm_setzero_pd();
161 /* Start inner kernel loop */
162 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
165 /* Get j neighbor index, and coordinate index */
168 j_coord_offsetA = DIM*jnrA;
169 j_coord_offsetB = DIM*jnrB;
171 /* load j atom coordinates */
172 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
175 /* Calculate displacement vector */
176 dx10 = _mm_sub_pd(ix1,jx0);
177 dy10 = _mm_sub_pd(iy1,jy0);
178 dz10 = _mm_sub_pd(iz1,jz0);
179 dx20 = _mm_sub_pd(ix2,jx0);
180 dy20 = _mm_sub_pd(iy2,jy0);
181 dz20 = _mm_sub_pd(iz2,jz0);
182 dx30 = _mm_sub_pd(ix3,jx0);
183 dy30 = _mm_sub_pd(iy3,jy0);
184 dz30 = _mm_sub_pd(iz3,jz0);
186 /* Calculate squared distance and things based on it */
187 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
188 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
189 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
191 rinv10 = gmx_mm_invsqrt_pd(rsq10);
192 rinv20 = gmx_mm_invsqrt_pd(rsq20);
193 rinv30 = gmx_mm_invsqrt_pd(rsq30);
195 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
196 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
197 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
199 /* Load parameters for j particles */
200 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
202 fjx0 = _mm_setzero_pd();
203 fjy0 = _mm_setzero_pd();
204 fjz0 = _mm_setzero_pd();
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 /* Compute parameters for interactions between i and j atoms */
211 qq10 = _mm_mul_pd(iq1,jq0);
213 /* REACTION-FIELD ELECTROSTATICS */
214 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
215 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
217 /* Update potential sum for this i atom from the interaction with this j atom. */
218 velecsum = _mm_add_pd(velecsum,velec);
222 /* Calculate temporary vectorial force */
223 tx = _mm_mul_pd(fscal,dx10);
224 ty = _mm_mul_pd(fscal,dy10);
225 tz = _mm_mul_pd(fscal,dz10);
227 /* Update vectorial force */
228 fix1 = _mm_add_pd(fix1,tx);
229 fiy1 = _mm_add_pd(fiy1,ty);
230 fiz1 = _mm_add_pd(fiz1,tz);
232 fjx0 = _mm_add_pd(fjx0,tx);
233 fjy0 = _mm_add_pd(fjy0,ty);
234 fjz0 = _mm_add_pd(fjz0,tz);
236 /**************************
237 * CALCULATE INTERACTIONS *
238 **************************/
240 /* Compute parameters for interactions between i and j atoms */
241 qq20 = _mm_mul_pd(iq2,jq0);
243 /* REACTION-FIELD ELECTROSTATICS */
244 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
245 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 velecsum = _mm_add_pd(velecsum,velec);
252 /* Calculate temporary vectorial force */
253 tx = _mm_mul_pd(fscal,dx20);
254 ty = _mm_mul_pd(fscal,dy20);
255 tz = _mm_mul_pd(fscal,dz20);
257 /* Update vectorial force */
258 fix2 = _mm_add_pd(fix2,tx);
259 fiy2 = _mm_add_pd(fiy2,ty);
260 fiz2 = _mm_add_pd(fiz2,tz);
262 fjx0 = _mm_add_pd(fjx0,tx);
263 fjy0 = _mm_add_pd(fjy0,ty);
264 fjz0 = _mm_add_pd(fjz0,tz);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* Compute parameters for interactions between i and j atoms */
271 qq30 = _mm_mul_pd(iq3,jq0);
273 /* REACTION-FIELD ELECTROSTATICS */
274 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
275 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velecsum = _mm_add_pd(velecsum,velec);
282 /* Calculate temporary vectorial force */
283 tx = _mm_mul_pd(fscal,dx30);
284 ty = _mm_mul_pd(fscal,dy30);
285 tz = _mm_mul_pd(fscal,dz30);
287 /* Update vectorial force */
288 fix3 = _mm_add_pd(fix3,tx);
289 fiy3 = _mm_add_pd(fiy3,ty);
290 fiz3 = _mm_add_pd(fiz3,tz);
292 fjx0 = _mm_add_pd(fjx0,tx);
293 fjy0 = _mm_add_pd(fjy0,ty);
294 fjz0 = _mm_add_pd(fjz0,tz);
296 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
298 /* Inner loop uses 99 flops */
305 j_coord_offsetA = DIM*jnrA;
307 /* load j atom coordinates */
308 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
311 /* Calculate displacement vector */
312 dx10 = _mm_sub_pd(ix1,jx0);
313 dy10 = _mm_sub_pd(iy1,jy0);
314 dz10 = _mm_sub_pd(iz1,jz0);
315 dx20 = _mm_sub_pd(ix2,jx0);
316 dy20 = _mm_sub_pd(iy2,jy0);
317 dz20 = _mm_sub_pd(iz2,jz0);
318 dx30 = _mm_sub_pd(ix3,jx0);
319 dy30 = _mm_sub_pd(iy3,jy0);
320 dz30 = _mm_sub_pd(iz3,jz0);
322 /* Calculate squared distance and things based on it */
323 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
324 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
325 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
327 rinv10 = gmx_mm_invsqrt_pd(rsq10);
328 rinv20 = gmx_mm_invsqrt_pd(rsq20);
329 rinv30 = gmx_mm_invsqrt_pd(rsq30);
331 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
332 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
333 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
335 /* Load parameters for j particles */
336 jq0 = _mm_load_sd(charge+jnrA+0);
338 fjx0 = _mm_setzero_pd();
339 fjy0 = _mm_setzero_pd();
340 fjz0 = _mm_setzero_pd();
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 /* Compute parameters for interactions between i and j atoms */
347 qq10 = _mm_mul_pd(iq1,jq0);
349 /* REACTION-FIELD ELECTROSTATICS */
350 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
351 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
355 velecsum = _mm_add_pd(velecsum,velec);
359 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
361 /* Calculate temporary vectorial force */
362 tx = _mm_mul_pd(fscal,dx10);
363 ty = _mm_mul_pd(fscal,dy10);
364 tz = _mm_mul_pd(fscal,dz10);
366 /* Update vectorial force */
367 fix1 = _mm_add_pd(fix1,tx);
368 fiy1 = _mm_add_pd(fiy1,ty);
369 fiz1 = _mm_add_pd(fiz1,tz);
371 fjx0 = _mm_add_pd(fjx0,tx);
372 fjy0 = _mm_add_pd(fjy0,ty);
373 fjz0 = _mm_add_pd(fjz0,tz);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 /* Compute parameters for interactions between i and j atoms */
380 qq20 = _mm_mul_pd(iq2,jq0);
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
384 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
388 velecsum = _mm_add_pd(velecsum,velec);
392 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
394 /* Calculate temporary vectorial force */
395 tx = _mm_mul_pd(fscal,dx20);
396 ty = _mm_mul_pd(fscal,dy20);
397 tz = _mm_mul_pd(fscal,dz20);
399 /* Update vectorial force */
400 fix2 = _mm_add_pd(fix2,tx);
401 fiy2 = _mm_add_pd(fiy2,ty);
402 fiz2 = _mm_add_pd(fiz2,tz);
404 fjx0 = _mm_add_pd(fjx0,tx);
405 fjy0 = _mm_add_pd(fjy0,ty);
406 fjz0 = _mm_add_pd(fjz0,tz);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 /* Compute parameters for interactions between i and j atoms */
413 qq30 = _mm_mul_pd(iq3,jq0);
415 /* REACTION-FIELD ELECTROSTATICS */
416 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
417 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
421 velecsum = _mm_add_pd(velecsum,velec);
425 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
427 /* Calculate temporary vectorial force */
428 tx = _mm_mul_pd(fscal,dx30);
429 ty = _mm_mul_pd(fscal,dy30);
430 tz = _mm_mul_pd(fscal,dz30);
432 /* Update vectorial force */
433 fix3 = _mm_add_pd(fix3,tx);
434 fiy3 = _mm_add_pd(fiy3,ty);
435 fiz3 = _mm_add_pd(fiz3,tz);
437 fjx0 = _mm_add_pd(fjx0,tx);
438 fjy0 = _mm_add_pd(fjy0,ty);
439 fjz0 = _mm_add_pd(fjz0,tz);
441 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
443 /* Inner loop uses 99 flops */
446 /* End of innermost loop */
448 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
449 f+i_coord_offset+DIM,fshift+i_shift_offset);
452 /* Update potential energies */
453 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
455 /* Increment number of inner iterations */
456 inneriter += j_index_end - j_index_start;
458 /* Outer loop uses 19 flops */
461 /* Increment number of outer iterations */
464 /* Update outer/inner flops */
466 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*99);
469 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4P1_F_sse2_double
470 * Electrostatics interaction: ReactionField
471 * VdW interaction: None
472 * Geometry: Water4-Particle
473 * Calculate force/pot: Force
476 nb_kernel_ElecRF_VdwNone_GeomW4P1_F_sse2_double
477 (t_nblist * gmx_restrict nlist,
478 rvec * gmx_restrict xx,
479 rvec * gmx_restrict ff,
480 t_forcerec * gmx_restrict fr,
481 t_mdatoms * gmx_restrict mdatoms,
482 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
483 t_nrnb * gmx_restrict nrnb)
485 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
486 * just 0 for non-waters.
487 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
488 * jnr indices corresponding to data put in the four positions in the SIMD register.
490 int i_shift_offset,i_coord_offset,outeriter,inneriter;
491 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
493 int j_coord_offsetA,j_coord_offsetB;
494 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
496 real *shiftvec,*fshift,*x,*f;
497 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
499 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
501 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
503 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
504 int vdwjidx0A,vdwjidx0B;
505 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
506 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
507 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
508 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
509 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
511 __m128d dummy_mask,cutoff_mask;
512 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
513 __m128d one = _mm_set1_pd(1.0);
514 __m128d two = _mm_set1_pd(2.0);
520 jindex = nlist->jindex;
522 shiftidx = nlist->shift;
524 shiftvec = fr->shift_vec[0];
525 fshift = fr->fshift[0];
526 facel = _mm_set1_pd(fr->epsfac);
527 charge = mdatoms->chargeA;
528 krf = _mm_set1_pd(fr->ic->k_rf);
529 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
530 crf = _mm_set1_pd(fr->ic->c_rf);
532 /* Setup water-specific parameters */
533 inr = nlist->iinr[0];
534 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
535 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
536 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
538 /* Avoid stupid compiler warnings */
546 /* Start outer loop over neighborlists */
547 for(iidx=0; iidx<nri; iidx++)
549 /* Load shift vector for this list */
550 i_shift_offset = DIM*shiftidx[iidx];
552 /* Load limits for loop over neighbors */
553 j_index_start = jindex[iidx];
554 j_index_end = jindex[iidx+1];
556 /* Get outer coordinate index */
558 i_coord_offset = DIM*inr;
560 /* Load i particle coords and add shift vector */
561 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
562 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
564 fix1 = _mm_setzero_pd();
565 fiy1 = _mm_setzero_pd();
566 fiz1 = _mm_setzero_pd();
567 fix2 = _mm_setzero_pd();
568 fiy2 = _mm_setzero_pd();
569 fiz2 = _mm_setzero_pd();
570 fix3 = _mm_setzero_pd();
571 fiy3 = _mm_setzero_pd();
572 fiz3 = _mm_setzero_pd();
574 /* Start inner kernel loop */
575 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
578 /* Get j neighbor index, and coordinate index */
581 j_coord_offsetA = DIM*jnrA;
582 j_coord_offsetB = DIM*jnrB;
584 /* load j atom coordinates */
585 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
588 /* Calculate displacement vector */
589 dx10 = _mm_sub_pd(ix1,jx0);
590 dy10 = _mm_sub_pd(iy1,jy0);
591 dz10 = _mm_sub_pd(iz1,jz0);
592 dx20 = _mm_sub_pd(ix2,jx0);
593 dy20 = _mm_sub_pd(iy2,jy0);
594 dz20 = _mm_sub_pd(iz2,jz0);
595 dx30 = _mm_sub_pd(ix3,jx0);
596 dy30 = _mm_sub_pd(iy3,jy0);
597 dz30 = _mm_sub_pd(iz3,jz0);
599 /* Calculate squared distance and things based on it */
600 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
601 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
602 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
604 rinv10 = gmx_mm_invsqrt_pd(rsq10);
605 rinv20 = gmx_mm_invsqrt_pd(rsq20);
606 rinv30 = gmx_mm_invsqrt_pd(rsq30);
608 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
609 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
610 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
612 /* Load parameters for j particles */
613 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
615 fjx0 = _mm_setzero_pd();
616 fjy0 = _mm_setzero_pd();
617 fjz0 = _mm_setzero_pd();
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 /* Compute parameters for interactions between i and j atoms */
624 qq10 = _mm_mul_pd(iq1,jq0);
626 /* REACTION-FIELD ELECTROSTATICS */
627 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
631 /* Calculate temporary vectorial force */
632 tx = _mm_mul_pd(fscal,dx10);
633 ty = _mm_mul_pd(fscal,dy10);
634 tz = _mm_mul_pd(fscal,dz10);
636 /* Update vectorial force */
637 fix1 = _mm_add_pd(fix1,tx);
638 fiy1 = _mm_add_pd(fiy1,ty);
639 fiz1 = _mm_add_pd(fiz1,tz);
641 fjx0 = _mm_add_pd(fjx0,tx);
642 fjy0 = _mm_add_pd(fjy0,ty);
643 fjz0 = _mm_add_pd(fjz0,tz);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 /* Compute parameters for interactions between i and j atoms */
650 qq20 = _mm_mul_pd(iq2,jq0);
652 /* REACTION-FIELD ELECTROSTATICS */
653 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
657 /* Calculate temporary vectorial force */
658 tx = _mm_mul_pd(fscal,dx20);
659 ty = _mm_mul_pd(fscal,dy20);
660 tz = _mm_mul_pd(fscal,dz20);
662 /* Update vectorial force */
663 fix2 = _mm_add_pd(fix2,tx);
664 fiy2 = _mm_add_pd(fiy2,ty);
665 fiz2 = _mm_add_pd(fiz2,tz);
667 fjx0 = _mm_add_pd(fjx0,tx);
668 fjy0 = _mm_add_pd(fjy0,ty);
669 fjz0 = _mm_add_pd(fjz0,tz);
671 /**************************
672 * CALCULATE INTERACTIONS *
673 **************************/
675 /* Compute parameters for interactions between i and j atoms */
676 qq30 = _mm_mul_pd(iq3,jq0);
678 /* REACTION-FIELD ELECTROSTATICS */
679 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
683 /* Calculate temporary vectorial force */
684 tx = _mm_mul_pd(fscal,dx30);
685 ty = _mm_mul_pd(fscal,dy30);
686 tz = _mm_mul_pd(fscal,dz30);
688 /* Update vectorial force */
689 fix3 = _mm_add_pd(fix3,tx);
690 fiy3 = _mm_add_pd(fiy3,ty);
691 fiz3 = _mm_add_pd(fiz3,tz);
693 fjx0 = _mm_add_pd(fjx0,tx);
694 fjy0 = _mm_add_pd(fjy0,ty);
695 fjz0 = _mm_add_pd(fjz0,tz);
697 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
699 /* Inner loop uses 84 flops */
706 j_coord_offsetA = DIM*jnrA;
708 /* load j atom coordinates */
709 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
712 /* Calculate displacement vector */
713 dx10 = _mm_sub_pd(ix1,jx0);
714 dy10 = _mm_sub_pd(iy1,jy0);
715 dz10 = _mm_sub_pd(iz1,jz0);
716 dx20 = _mm_sub_pd(ix2,jx0);
717 dy20 = _mm_sub_pd(iy2,jy0);
718 dz20 = _mm_sub_pd(iz2,jz0);
719 dx30 = _mm_sub_pd(ix3,jx0);
720 dy30 = _mm_sub_pd(iy3,jy0);
721 dz30 = _mm_sub_pd(iz3,jz0);
723 /* Calculate squared distance and things based on it */
724 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
725 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
726 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
728 rinv10 = gmx_mm_invsqrt_pd(rsq10);
729 rinv20 = gmx_mm_invsqrt_pd(rsq20);
730 rinv30 = gmx_mm_invsqrt_pd(rsq30);
732 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
733 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
734 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
736 /* Load parameters for j particles */
737 jq0 = _mm_load_sd(charge+jnrA+0);
739 fjx0 = _mm_setzero_pd();
740 fjy0 = _mm_setzero_pd();
741 fjz0 = _mm_setzero_pd();
743 /**************************
744 * CALCULATE INTERACTIONS *
745 **************************/
747 /* Compute parameters for interactions between i and j atoms */
748 qq10 = _mm_mul_pd(iq1,jq0);
750 /* REACTION-FIELD ELECTROSTATICS */
751 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
755 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
757 /* Calculate temporary vectorial force */
758 tx = _mm_mul_pd(fscal,dx10);
759 ty = _mm_mul_pd(fscal,dy10);
760 tz = _mm_mul_pd(fscal,dz10);
762 /* Update vectorial force */
763 fix1 = _mm_add_pd(fix1,tx);
764 fiy1 = _mm_add_pd(fiy1,ty);
765 fiz1 = _mm_add_pd(fiz1,tz);
767 fjx0 = _mm_add_pd(fjx0,tx);
768 fjy0 = _mm_add_pd(fjy0,ty);
769 fjz0 = _mm_add_pd(fjz0,tz);
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
775 /* Compute parameters for interactions between i and j atoms */
776 qq20 = _mm_mul_pd(iq2,jq0);
778 /* REACTION-FIELD ELECTROSTATICS */
779 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
783 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
785 /* Calculate temporary vectorial force */
786 tx = _mm_mul_pd(fscal,dx20);
787 ty = _mm_mul_pd(fscal,dy20);
788 tz = _mm_mul_pd(fscal,dz20);
790 /* Update vectorial force */
791 fix2 = _mm_add_pd(fix2,tx);
792 fiy2 = _mm_add_pd(fiy2,ty);
793 fiz2 = _mm_add_pd(fiz2,tz);
795 fjx0 = _mm_add_pd(fjx0,tx);
796 fjy0 = _mm_add_pd(fjy0,ty);
797 fjz0 = _mm_add_pd(fjz0,tz);
799 /**************************
800 * CALCULATE INTERACTIONS *
801 **************************/
803 /* Compute parameters for interactions between i and j atoms */
804 qq30 = _mm_mul_pd(iq3,jq0);
806 /* REACTION-FIELD ELECTROSTATICS */
807 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
813 /* Calculate temporary vectorial force */
814 tx = _mm_mul_pd(fscal,dx30);
815 ty = _mm_mul_pd(fscal,dy30);
816 tz = _mm_mul_pd(fscal,dz30);
818 /* Update vectorial force */
819 fix3 = _mm_add_pd(fix3,tx);
820 fiy3 = _mm_add_pd(fiy3,ty);
821 fiz3 = _mm_add_pd(fiz3,tz);
823 fjx0 = _mm_add_pd(fjx0,tx);
824 fjy0 = _mm_add_pd(fjy0,ty);
825 fjz0 = _mm_add_pd(fjz0,tz);
827 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
829 /* Inner loop uses 84 flops */
832 /* End of innermost loop */
834 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
835 f+i_coord_offset+DIM,fshift+i_shift_offset);
837 /* Increment number of inner iterations */
838 inneriter += j_index_end - j_index_start;
840 /* Outer loop uses 18 flops */
843 /* Increment number of outer iterations */
846 /* Update outer/inner flops */
848 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*84);