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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"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_sse2_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW3P1_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
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;
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
116 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
117 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
119 /* Avoid stupid compiler warnings */
127 /* Start outer loop over neighborlists */
128 for(iidx=0; iidx<nri; iidx++)
130 /* Load shift vector for this list */
131 i_shift_offset = DIM*shiftidx[iidx];
133 /* Load limits for loop over neighbors */
134 j_index_start = jindex[iidx];
135 j_index_end = jindex[iidx+1];
137 /* Get outer coordinate index */
139 i_coord_offset = DIM*inr;
141 /* Load i particle coords and add shift vector */
142 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
143 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
145 fix0 = _mm_setzero_pd();
146 fiy0 = _mm_setzero_pd();
147 fiz0 = _mm_setzero_pd();
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();
155 /* Reset potential sums */
156 velecsum = _mm_setzero_pd();
158 /* Start inner kernel loop */
159 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
162 /* Get j neighbor index, and coordinate index */
165 j_coord_offsetA = DIM*jnrA;
166 j_coord_offsetB = DIM*jnrB;
168 /* load j atom coordinates */
169 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
172 /* Calculate displacement vector */
173 dx00 = _mm_sub_pd(ix0,jx0);
174 dy00 = _mm_sub_pd(iy0,jy0);
175 dz00 = _mm_sub_pd(iz0,jz0);
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);
183 /* Calculate squared distance and things based on it */
184 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
185 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
186 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
188 rinv00 = gmx_mm_invsqrt_pd(rsq00);
189 rinv10 = gmx_mm_invsqrt_pd(rsq10);
190 rinv20 = gmx_mm_invsqrt_pd(rsq20);
192 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
193 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
194 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
196 /* Load parameters for j particles */
197 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
199 fjx0 = _mm_setzero_pd();
200 fjy0 = _mm_setzero_pd();
201 fjz0 = _mm_setzero_pd();
203 /**************************
204 * CALCULATE INTERACTIONS *
205 **************************/
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _mm_mul_pd(iq0,jq0);
210 /* COULOMB ELECTROSTATICS */
211 velec = _mm_mul_pd(qq00,rinv00);
212 felec = _mm_mul_pd(velec,rinvsq00);
214 /* Update potential sum for this i atom from the interaction with this j atom. */
215 velecsum = _mm_add_pd(velecsum,velec);
219 /* Calculate temporary vectorial force */
220 tx = _mm_mul_pd(fscal,dx00);
221 ty = _mm_mul_pd(fscal,dy00);
222 tz = _mm_mul_pd(fscal,dz00);
224 /* Update vectorial force */
225 fix0 = _mm_add_pd(fix0,tx);
226 fiy0 = _mm_add_pd(fiy0,ty);
227 fiz0 = _mm_add_pd(fiz0,tz);
229 fjx0 = _mm_add_pd(fjx0,tx);
230 fjy0 = _mm_add_pd(fjy0,ty);
231 fjz0 = _mm_add_pd(fjz0,tz);
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 /* Compute parameters for interactions between i and j atoms */
238 qq10 = _mm_mul_pd(iq1,jq0);
240 /* COULOMB ELECTROSTATICS */
241 velec = _mm_mul_pd(qq10,rinv10);
242 felec = _mm_mul_pd(velec,rinvsq10);
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 velecsum = _mm_add_pd(velecsum,velec);
249 /* Calculate temporary vectorial force */
250 tx = _mm_mul_pd(fscal,dx10);
251 ty = _mm_mul_pd(fscal,dy10);
252 tz = _mm_mul_pd(fscal,dz10);
254 /* Update vectorial force */
255 fix1 = _mm_add_pd(fix1,tx);
256 fiy1 = _mm_add_pd(fiy1,ty);
257 fiz1 = _mm_add_pd(fiz1,tz);
259 fjx0 = _mm_add_pd(fjx0,tx);
260 fjy0 = _mm_add_pd(fjy0,ty);
261 fjz0 = _mm_add_pd(fjz0,tz);
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 /* Compute parameters for interactions between i and j atoms */
268 qq20 = _mm_mul_pd(iq2,jq0);
270 /* COULOMB ELECTROSTATICS */
271 velec = _mm_mul_pd(qq20,rinv20);
272 felec = _mm_mul_pd(velec,rinvsq20);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velecsum = _mm_add_pd(velecsum,velec);
279 /* Calculate temporary vectorial force */
280 tx = _mm_mul_pd(fscal,dx20);
281 ty = _mm_mul_pd(fscal,dy20);
282 tz = _mm_mul_pd(fscal,dz20);
284 /* Update vectorial force */
285 fix2 = _mm_add_pd(fix2,tx);
286 fiy2 = _mm_add_pd(fiy2,ty);
287 fiz2 = _mm_add_pd(fiz2,tz);
289 fjx0 = _mm_add_pd(fjx0,tx);
290 fjy0 = _mm_add_pd(fjy0,ty);
291 fjz0 = _mm_add_pd(fjz0,tz);
293 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
295 /* Inner loop uses 87 flops */
302 j_coord_offsetA = DIM*jnrA;
304 /* load j atom coordinates */
305 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
308 /* Calculate displacement vector */
309 dx00 = _mm_sub_pd(ix0,jx0);
310 dy00 = _mm_sub_pd(iy0,jy0);
311 dz00 = _mm_sub_pd(iz0,jz0);
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);
319 /* Calculate squared distance and things based on it */
320 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
321 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
322 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
324 rinv00 = gmx_mm_invsqrt_pd(rsq00);
325 rinv10 = gmx_mm_invsqrt_pd(rsq10);
326 rinv20 = gmx_mm_invsqrt_pd(rsq20);
328 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
329 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
330 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
332 /* Load parameters for j particles */
333 jq0 = _mm_load_sd(charge+jnrA+0);
335 fjx0 = _mm_setzero_pd();
336 fjy0 = _mm_setzero_pd();
337 fjz0 = _mm_setzero_pd();
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 /* Compute parameters for interactions between i and j atoms */
344 qq00 = _mm_mul_pd(iq0,jq0);
346 /* COULOMB ELECTROSTATICS */
347 velec = _mm_mul_pd(qq00,rinv00);
348 felec = _mm_mul_pd(velec,rinvsq00);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
352 velecsum = _mm_add_pd(velecsum,velec);
356 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_pd(fscal,dx00);
360 ty = _mm_mul_pd(fscal,dy00);
361 tz = _mm_mul_pd(fscal,dz00);
363 /* Update vectorial force */
364 fix0 = _mm_add_pd(fix0,tx);
365 fiy0 = _mm_add_pd(fiy0,ty);
366 fiz0 = _mm_add_pd(fiz0,tz);
368 fjx0 = _mm_add_pd(fjx0,tx);
369 fjy0 = _mm_add_pd(fjy0,ty);
370 fjz0 = _mm_add_pd(fjz0,tz);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 /* Compute parameters for interactions between i and j atoms */
377 qq10 = _mm_mul_pd(iq1,jq0);
379 /* COULOMB ELECTROSTATICS */
380 velec = _mm_mul_pd(qq10,rinv10);
381 felec = _mm_mul_pd(velec,rinvsq10);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
385 velecsum = _mm_add_pd(velecsum,velec);
389 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
391 /* Calculate temporary vectorial force */
392 tx = _mm_mul_pd(fscal,dx10);
393 ty = _mm_mul_pd(fscal,dy10);
394 tz = _mm_mul_pd(fscal,dz10);
396 /* Update vectorial force */
397 fix1 = _mm_add_pd(fix1,tx);
398 fiy1 = _mm_add_pd(fiy1,ty);
399 fiz1 = _mm_add_pd(fiz1,tz);
401 fjx0 = _mm_add_pd(fjx0,tx);
402 fjy0 = _mm_add_pd(fjy0,ty);
403 fjz0 = _mm_add_pd(fjz0,tz);
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 /* Compute parameters for interactions between i and j atoms */
410 qq20 = _mm_mul_pd(iq2,jq0);
412 /* COULOMB ELECTROSTATICS */
413 velec = _mm_mul_pd(qq20,rinv20);
414 felec = _mm_mul_pd(velec,rinvsq20);
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
418 velecsum = _mm_add_pd(velecsum,velec);
422 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
424 /* Calculate temporary vectorial force */
425 tx = _mm_mul_pd(fscal,dx20);
426 ty = _mm_mul_pd(fscal,dy20);
427 tz = _mm_mul_pd(fscal,dz20);
429 /* Update vectorial force */
430 fix2 = _mm_add_pd(fix2,tx);
431 fiy2 = _mm_add_pd(fiy2,ty);
432 fiz2 = _mm_add_pd(fiz2,tz);
434 fjx0 = _mm_add_pd(fjx0,tx);
435 fjy0 = _mm_add_pd(fjy0,ty);
436 fjz0 = _mm_add_pd(fjz0,tz);
438 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
440 /* Inner loop uses 87 flops */
443 /* End of innermost loop */
445 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
446 f+i_coord_offset,fshift+i_shift_offset);
449 /* Update potential energies */
450 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
452 /* Increment number of inner iterations */
453 inneriter += j_index_end - j_index_start;
455 /* Outer loop uses 19 flops */
458 /* Increment number of outer iterations */
461 /* Update outer/inner flops */
463 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*87);
466 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_double
467 * Electrostatics interaction: Coulomb
468 * VdW interaction: None
469 * Geometry: Water3-Particle
470 * Calculate force/pot: Force
473 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_double
474 (t_nblist * gmx_restrict nlist,
475 rvec * gmx_restrict xx,
476 rvec * gmx_restrict ff,
477 t_forcerec * gmx_restrict fr,
478 t_mdatoms * gmx_restrict mdatoms,
479 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
480 t_nrnb * gmx_restrict nrnb)
482 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
483 * just 0 for non-waters.
484 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
485 * jnr indices corresponding to data put in the four positions in the SIMD register.
487 int i_shift_offset,i_coord_offset,outeriter,inneriter;
488 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
490 int j_coord_offsetA,j_coord_offsetB;
491 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
493 real *shiftvec,*fshift,*x,*f;
494 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
496 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
498 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
500 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
501 int vdwjidx0A,vdwjidx0B;
502 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
503 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
504 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
505 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
506 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
508 __m128d dummy_mask,cutoff_mask;
509 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
510 __m128d one = _mm_set1_pd(1.0);
511 __m128d two = _mm_set1_pd(2.0);
517 jindex = nlist->jindex;
519 shiftidx = nlist->shift;
521 shiftvec = fr->shift_vec[0];
522 fshift = fr->fshift[0];
523 facel = _mm_set1_pd(fr->epsfac);
524 charge = mdatoms->chargeA;
526 /* Setup water-specific parameters */
527 inr = nlist->iinr[0];
528 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
529 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
530 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
532 /* Avoid stupid compiler warnings */
540 /* Start outer loop over neighborlists */
541 for(iidx=0; iidx<nri; iidx++)
543 /* Load shift vector for this list */
544 i_shift_offset = DIM*shiftidx[iidx];
546 /* Load limits for loop over neighbors */
547 j_index_start = jindex[iidx];
548 j_index_end = jindex[iidx+1];
550 /* Get outer coordinate index */
552 i_coord_offset = DIM*inr;
554 /* Load i particle coords and add shift vector */
555 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
556 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
558 fix0 = _mm_setzero_pd();
559 fiy0 = _mm_setzero_pd();
560 fiz0 = _mm_setzero_pd();
561 fix1 = _mm_setzero_pd();
562 fiy1 = _mm_setzero_pd();
563 fiz1 = _mm_setzero_pd();
564 fix2 = _mm_setzero_pd();
565 fiy2 = _mm_setzero_pd();
566 fiz2 = _mm_setzero_pd();
568 /* Start inner kernel loop */
569 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
572 /* Get j neighbor index, and coordinate index */
575 j_coord_offsetA = DIM*jnrA;
576 j_coord_offsetB = DIM*jnrB;
578 /* load j atom coordinates */
579 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
582 /* Calculate displacement vector */
583 dx00 = _mm_sub_pd(ix0,jx0);
584 dy00 = _mm_sub_pd(iy0,jy0);
585 dz00 = _mm_sub_pd(iz0,jz0);
586 dx10 = _mm_sub_pd(ix1,jx0);
587 dy10 = _mm_sub_pd(iy1,jy0);
588 dz10 = _mm_sub_pd(iz1,jz0);
589 dx20 = _mm_sub_pd(ix2,jx0);
590 dy20 = _mm_sub_pd(iy2,jy0);
591 dz20 = _mm_sub_pd(iz2,jz0);
593 /* Calculate squared distance and things based on it */
594 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
595 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
596 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
598 rinv00 = gmx_mm_invsqrt_pd(rsq00);
599 rinv10 = gmx_mm_invsqrt_pd(rsq10);
600 rinv20 = gmx_mm_invsqrt_pd(rsq20);
602 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
603 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
604 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
606 /* Load parameters for j particles */
607 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
609 fjx0 = _mm_setzero_pd();
610 fjy0 = _mm_setzero_pd();
611 fjz0 = _mm_setzero_pd();
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 /* Compute parameters for interactions between i and j atoms */
618 qq00 = _mm_mul_pd(iq0,jq0);
620 /* COULOMB ELECTROSTATICS */
621 velec = _mm_mul_pd(qq00,rinv00);
622 felec = _mm_mul_pd(velec,rinvsq00);
626 /* Calculate temporary vectorial force */
627 tx = _mm_mul_pd(fscal,dx00);
628 ty = _mm_mul_pd(fscal,dy00);
629 tz = _mm_mul_pd(fscal,dz00);
631 /* Update vectorial force */
632 fix0 = _mm_add_pd(fix0,tx);
633 fiy0 = _mm_add_pd(fiy0,ty);
634 fiz0 = _mm_add_pd(fiz0,tz);
636 fjx0 = _mm_add_pd(fjx0,tx);
637 fjy0 = _mm_add_pd(fjy0,ty);
638 fjz0 = _mm_add_pd(fjz0,tz);
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 /* Compute parameters for interactions between i and j atoms */
645 qq10 = _mm_mul_pd(iq1,jq0);
647 /* COULOMB ELECTROSTATICS */
648 velec = _mm_mul_pd(qq10,rinv10);
649 felec = _mm_mul_pd(velec,rinvsq10);
653 /* Calculate temporary vectorial force */
654 tx = _mm_mul_pd(fscal,dx10);
655 ty = _mm_mul_pd(fscal,dy10);
656 tz = _mm_mul_pd(fscal,dz10);
658 /* Update vectorial force */
659 fix1 = _mm_add_pd(fix1,tx);
660 fiy1 = _mm_add_pd(fiy1,ty);
661 fiz1 = _mm_add_pd(fiz1,tz);
663 fjx0 = _mm_add_pd(fjx0,tx);
664 fjy0 = _mm_add_pd(fjy0,ty);
665 fjz0 = _mm_add_pd(fjz0,tz);
667 /**************************
668 * CALCULATE INTERACTIONS *
669 **************************/
671 /* Compute parameters for interactions between i and j atoms */
672 qq20 = _mm_mul_pd(iq2,jq0);
674 /* COULOMB ELECTROSTATICS */
675 velec = _mm_mul_pd(qq20,rinv20);
676 felec = _mm_mul_pd(velec,rinvsq20);
680 /* Calculate temporary vectorial force */
681 tx = _mm_mul_pd(fscal,dx20);
682 ty = _mm_mul_pd(fscal,dy20);
683 tz = _mm_mul_pd(fscal,dz20);
685 /* Update vectorial force */
686 fix2 = _mm_add_pd(fix2,tx);
687 fiy2 = _mm_add_pd(fiy2,ty);
688 fiz2 = _mm_add_pd(fiz2,tz);
690 fjx0 = _mm_add_pd(fjx0,tx);
691 fjy0 = _mm_add_pd(fjy0,ty);
692 fjz0 = _mm_add_pd(fjz0,tz);
694 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
696 /* Inner loop uses 84 flops */
703 j_coord_offsetA = DIM*jnrA;
705 /* load j atom coordinates */
706 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
709 /* Calculate displacement vector */
710 dx00 = _mm_sub_pd(ix0,jx0);
711 dy00 = _mm_sub_pd(iy0,jy0);
712 dz00 = _mm_sub_pd(iz0,jz0);
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);
720 /* Calculate squared distance and things based on it */
721 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
722 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
723 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
725 rinv00 = gmx_mm_invsqrt_pd(rsq00);
726 rinv10 = gmx_mm_invsqrt_pd(rsq10);
727 rinv20 = gmx_mm_invsqrt_pd(rsq20);
729 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
730 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
731 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
733 /* Load parameters for j particles */
734 jq0 = _mm_load_sd(charge+jnrA+0);
736 fjx0 = _mm_setzero_pd();
737 fjy0 = _mm_setzero_pd();
738 fjz0 = _mm_setzero_pd();
740 /**************************
741 * CALCULATE INTERACTIONS *
742 **************************/
744 /* Compute parameters for interactions between i and j atoms */
745 qq00 = _mm_mul_pd(iq0,jq0);
747 /* COULOMB ELECTROSTATICS */
748 velec = _mm_mul_pd(qq00,rinv00);
749 felec = _mm_mul_pd(velec,rinvsq00);
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 /* COULOMB ELECTROSTATICS */
777 velec = _mm_mul_pd(qq10,rinv10);
778 felec = _mm_mul_pd(velec,rinvsq10);
782 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
784 /* Calculate temporary vectorial force */
785 tx = _mm_mul_pd(fscal,dx10);
786 ty = _mm_mul_pd(fscal,dy10);
787 tz = _mm_mul_pd(fscal,dz10);
789 /* Update vectorial force */
790 fix1 = _mm_add_pd(fix1,tx);
791 fiy1 = _mm_add_pd(fiy1,ty);
792 fiz1 = _mm_add_pd(fiz1,tz);
794 fjx0 = _mm_add_pd(fjx0,tx);
795 fjy0 = _mm_add_pd(fjy0,ty);
796 fjz0 = _mm_add_pd(fjz0,tz);
798 /**************************
799 * CALCULATE INTERACTIONS *
800 **************************/
802 /* Compute parameters for interactions between i and j atoms */
803 qq20 = _mm_mul_pd(iq2,jq0);
805 /* COULOMB ELECTROSTATICS */
806 velec = _mm_mul_pd(qq20,rinv20);
807 felec = _mm_mul_pd(velec,rinvsq20);
811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
813 /* Calculate temporary vectorial force */
814 tx = _mm_mul_pd(fscal,dx20);
815 ty = _mm_mul_pd(fscal,dy20);
816 tz = _mm_mul_pd(fscal,dz20);
818 /* Update vectorial force */
819 fix2 = _mm_add_pd(fix2,tx);
820 fiy2 = _mm_add_pd(fiy2,ty);
821 fiz2 = _mm_add_pd(fiz2,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(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
835 f+i_coord_offset,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_W3_F,outeriter*18 + inneriter*84);