2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4P1_VF_sse2_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwNone_GeomW4P1_VF_sse2_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
69 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
71 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
75 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
76 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
77 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
79 __m128d dummy_mask,cutoff_mask;
80 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
81 __m128d one = _mm_set1_pd(1.0);
82 __m128d two = _mm_set1_pd(2.0);
88 jindex = nlist->jindex;
90 shiftidx = nlist->shift;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
94 facel = _mm_set1_pd(fr->epsfac);
95 charge = mdatoms->chargeA;
97 /* Setup water-specific parameters */
99 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
100 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
101 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
103 /* Avoid stupid compiler warnings */
111 /* Start outer loop over neighborlists */
112 for(iidx=0; iidx<nri; iidx++)
114 /* Load shift vector for this list */
115 i_shift_offset = DIM*shiftidx[iidx];
117 /* Load limits for loop over neighbors */
118 j_index_start = jindex[iidx];
119 j_index_end = jindex[iidx+1];
121 /* Get outer coordinate index */
123 i_coord_offset = DIM*inr;
125 /* Load i particle coords and add shift vector */
126 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
127 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
129 fix1 = _mm_setzero_pd();
130 fiy1 = _mm_setzero_pd();
131 fiz1 = _mm_setzero_pd();
132 fix2 = _mm_setzero_pd();
133 fiy2 = _mm_setzero_pd();
134 fiz2 = _mm_setzero_pd();
135 fix3 = _mm_setzero_pd();
136 fiy3 = _mm_setzero_pd();
137 fiz3 = _mm_setzero_pd();
139 /* Reset potential sums */
140 velecsum = _mm_setzero_pd();
142 /* Start inner kernel loop */
143 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
146 /* Get j neighbor index, and coordinate index */
149 j_coord_offsetA = DIM*jnrA;
150 j_coord_offsetB = DIM*jnrB;
152 /* load j atom coordinates */
153 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
156 /* Calculate displacement vector */
157 dx10 = _mm_sub_pd(ix1,jx0);
158 dy10 = _mm_sub_pd(iy1,jy0);
159 dz10 = _mm_sub_pd(iz1,jz0);
160 dx20 = _mm_sub_pd(ix2,jx0);
161 dy20 = _mm_sub_pd(iy2,jy0);
162 dz20 = _mm_sub_pd(iz2,jz0);
163 dx30 = _mm_sub_pd(ix3,jx0);
164 dy30 = _mm_sub_pd(iy3,jy0);
165 dz30 = _mm_sub_pd(iz3,jz0);
167 /* Calculate squared distance and things based on it */
168 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
169 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
170 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
172 rinv10 = gmx_mm_invsqrt_pd(rsq10);
173 rinv20 = gmx_mm_invsqrt_pd(rsq20);
174 rinv30 = gmx_mm_invsqrt_pd(rsq30);
176 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
177 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
178 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
180 /* Load parameters for j particles */
181 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
183 fjx0 = _mm_setzero_pd();
184 fjy0 = _mm_setzero_pd();
185 fjz0 = _mm_setzero_pd();
187 /**************************
188 * CALCULATE INTERACTIONS *
189 **************************/
191 /* Compute parameters for interactions between i and j atoms */
192 qq10 = _mm_mul_pd(iq1,jq0);
194 /* COULOMB ELECTROSTATICS */
195 velec = _mm_mul_pd(qq10,rinv10);
196 felec = _mm_mul_pd(velec,rinvsq10);
198 /* Update potential sum for this i atom from the interaction with this j atom. */
199 velecsum = _mm_add_pd(velecsum,velec);
203 /* Calculate temporary vectorial force */
204 tx = _mm_mul_pd(fscal,dx10);
205 ty = _mm_mul_pd(fscal,dy10);
206 tz = _mm_mul_pd(fscal,dz10);
208 /* Update vectorial force */
209 fix1 = _mm_add_pd(fix1,tx);
210 fiy1 = _mm_add_pd(fiy1,ty);
211 fiz1 = _mm_add_pd(fiz1,tz);
213 fjx0 = _mm_add_pd(fjx0,tx);
214 fjy0 = _mm_add_pd(fjy0,ty);
215 fjz0 = _mm_add_pd(fjz0,tz);
217 /**************************
218 * CALCULATE INTERACTIONS *
219 **************************/
221 /* Compute parameters for interactions between i and j atoms */
222 qq20 = _mm_mul_pd(iq2,jq0);
224 /* COULOMB ELECTROSTATICS */
225 velec = _mm_mul_pd(qq20,rinv20);
226 felec = _mm_mul_pd(velec,rinvsq20);
228 /* Update potential sum for this i atom from the interaction with this j atom. */
229 velecsum = _mm_add_pd(velecsum,velec);
233 /* Calculate temporary vectorial force */
234 tx = _mm_mul_pd(fscal,dx20);
235 ty = _mm_mul_pd(fscal,dy20);
236 tz = _mm_mul_pd(fscal,dz20);
238 /* Update vectorial force */
239 fix2 = _mm_add_pd(fix2,tx);
240 fiy2 = _mm_add_pd(fiy2,ty);
241 fiz2 = _mm_add_pd(fiz2,tz);
243 fjx0 = _mm_add_pd(fjx0,tx);
244 fjy0 = _mm_add_pd(fjy0,ty);
245 fjz0 = _mm_add_pd(fjz0,tz);
247 /**************************
248 * CALCULATE INTERACTIONS *
249 **************************/
251 /* Compute parameters for interactions between i and j atoms */
252 qq30 = _mm_mul_pd(iq3,jq0);
254 /* COULOMB ELECTROSTATICS */
255 velec = _mm_mul_pd(qq30,rinv30);
256 felec = _mm_mul_pd(velec,rinvsq30);
258 /* Update potential sum for this i atom from the interaction with this j atom. */
259 velecsum = _mm_add_pd(velecsum,velec);
263 /* Calculate temporary vectorial force */
264 tx = _mm_mul_pd(fscal,dx30);
265 ty = _mm_mul_pd(fscal,dy30);
266 tz = _mm_mul_pd(fscal,dz30);
268 /* Update vectorial force */
269 fix3 = _mm_add_pd(fix3,tx);
270 fiy3 = _mm_add_pd(fiy3,ty);
271 fiz3 = _mm_add_pd(fiz3,tz);
273 fjx0 = _mm_add_pd(fjx0,tx);
274 fjy0 = _mm_add_pd(fjy0,ty);
275 fjz0 = _mm_add_pd(fjz0,tz);
277 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
279 /* Inner loop uses 87 flops */
286 j_coord_offsetA = DIM*jnrA;
288 /* load j atom coordinates */
289 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
292 /* Calculate displacement vector */
293 dx10 = _mm_sub_pd(ix1,jx0);
294 dy10 = _mm_sub_pd(iy1,jy0);
295 dz10 = _mm_sub_pd(iz1,jz0);
296 dx20 = _mm_sub_pd(ix2,jx0);
297 dy20 = _mm_sub_pd(iy2,jy0);
298 dz20 = _mm_sub_pd(iz2,jz0);
299 dx30 = _mm_sub_pd(ix3,jx0);
300 dy30 = _mm_sub_pd(iy3,jy0);
301 dz30 = _mm_sub_pd(iz3,jz0);
303 /* Calculate squared distance and things based on it */
304 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
305 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
306 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
308 rinv10 = gmx_mm_invsqrt_pd(rsq10);
309 rinv20 = gmx_mm_invsqrt_pd(rsq20);
310 rinv30 = gmx_mm_invsqrt_pd(rsq30);
312 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
313 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
314 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
316 /* Load parameters for j particles */
317 jq0 = _mm_load_sd(charge+jnrA+0);
319 fjx0 = _mm_setzero_pd();
320 fjy0 = _mm_setzero_pd();
321 fjz0 = _mm_setzero_pd();
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 /* Compute parameters for interactions between i and j atoms */
328 qq10 = _mm_mul_pd(iq1,jq0);
330 /* COULOMB ELECTROSTATICS */
331 velec = _mm_mul_pd(qq10,rinv10);
332 felec = _mm_mul_pd(velec,rinvsq10);
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
336 velecsum = _mm_add_pd(velecsum,velec);
340 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_pd(fscal,dx10);
344 ty = _mm_mul_pd(fscal,dy10);
345 tz = _mm_mul_pd(fscal,dz10);
347 /* Update vectorial force */
348 fix1 = _mm_add_pd(fix1,tx);
349 fiy1 = _mm_add_pd(fiy1,ty);
350 fiz1 = _mm_add_pd(fiz1,tz);
352 fjx0 = _mm_add_pd(fjx0,tx);
353 fjy0 = _mm_add_pd(fjy0,ty);
354 fjz0 = _mm_add_pd(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 /* Compute parameters for interactions between i and j atoms */
361 qq20 = _mm_mul_pd(iq2,jq0);
363 /* COULOMB ELECTROSTATICS */
364 velec = _mm_mul_pd(qq20,rinv20);
365 felec = _mm_mul_pd(velec,rinvsq20);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
369 velecsum = _mm_add_pd(velecsum,velec);
373 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_pd(fscal,dx20);
377 ty = _mm_mul_pd(fscal,dy20);
378 tz = _mm_mul_pd(fscal,dz20);
380 /* Update vectorial force */
381 fix2 = _mm_add_pd(fix2,tx);
382 fiy2 = _mm_add_pd(fiy2,ty);
383 fiz2 = _mm_add_pd(fiz2,tz);
385 fjx0 = _mm_add_pd(fjx0,tx);
386 fjy0 = _mm_add_pd(fjy0,ty);
387 fjz0 = _mm_add_pd(fjz0,tz);
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
393 /* Compute parameters for interactions between i and j atoms */
394 qq30 = _mm_mul_pd(iq3,jq0);
396 /* COULOMB ELECTROSTATICS */
397 velec = _mm_mul_pd(qq30,rinv30);
398 felec = _mm_mul_pd(velec,rinvsq30);
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
402 velecsum = _mm_add_pd(velecsum,velec);
406 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
408 /* Calculate temporary vectorial force */
409 tx = _mm_mul_pd(fscal,dx30);
410 ty = _mm_mul_pd(fscal,dy30);
411 tz = _mm_mul_pd(fscal,dz30);
413 /* Update vectorial force */
414 fix3 = _mm_add_pd(fix3,tx);
415 fiy3 = _mm_add_pd(fiy3,ty);
416 fiz3 = _mm_add_pd(fiz3,tz);
418 fjx0 = _mm_add_pd(fjx0,tx);
419 fjy0 = _mm_add_pd(fjy0,ty);
420 fjz0 = _mm_add_pd(fjz0,tz);
422 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
424 /* Inner loop uses 87 flops */
427 /* End of innermost loop */
429 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
430 f+i_coord_offset+DIM,fshift+i_shift_offset);
433 /* Update potential energies */
434 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
436 /* Increment number of inner iterations */
437 inneriter += j_index_end - j_index_start;
439 /* Outer loop uses 19 flops */
442 /* Increment number of outer iterations */
445 /* Update outer/inner flops */
447 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*87);
450 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_sse2_double
451 * Electrostatics interaction: Coulomb
452 * VdW interaction: None
453 * Geometry: Water4-Particle
454 * Calculate force/pot: Force
457 nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_sse2_double
458 (t_nblist * gmx_restrict nlist,
459 rvec * gmx_restrict xx,
460 rvec * gmx_restrict ff,
461 t_forcerec * gmx_restrict fr,
462 t_mdatoms * gmx_restrict mdatoms,
463 nb_kernel_data_t * gmx_restrict kernel_data,
464 t_nrnb * gmx_restrict nrnb)
466 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
467 * just 0 for non-waters.
468 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
469 * jnr indices corresponding to data put in the four positions in the SIMD register.
471 int i_shift_offset,i_coord_offset,outeriter,inneriter;
472 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
474 int j_coord_offsetA,j_coord_offsetB;
475 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
477 real *shiftvec,*fshift,*x,*f;
478 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
480 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
482 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
484 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
485 int vdwjidx0A,vdwjidx0B;
486 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
487 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
488 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
489 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
490 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
492 __m128d dummy_mask,cutoff_mask;
493 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
494 __m128d one = _mm_set1_pd(1.0);
495 __m128d two = _mm_set1_pd(2.0);
501 jindex = nlist->jindex;
503 shiftidx = nlist->shift;
505 shiftvec = fr->shift_vec[0];
506 fshift = fr->fshift[0];
507 facel = _mm_set1_pd(fr->epsfac);
508 charge = mdatoms->chargeA;
510 /* Setup water-specific parameters */
511 inr = nlist->iinr[0];
512 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
513 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
514 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
516 /* Avoid stupid compiler warnings */
524 /* Start outer loop over neighborlists */
525 for(iidx=0; iidx<nri; iidx++)
527 /* Load shift vector for this list */
528 i_shift_offset = DIM*shiftidx[iidx];
530 /* Load limits for loop over neighbors */
531 j_index_start = jindex[iidx];
532 j_index_end = jindex[iidx+1];
534 /* Get outer coordinate index */
536 i_coord_offset = DIM*inr;
538 /* Load i particle coords and add shift vector */
539 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
540 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
542 fix1 = _mm_setzero_pd();
543 fiy1 = _mm_setzero_pd();
544 fiz1 = _mm_setzero_pd();
545 fix2 = _mm_setzero_pd();
546 fiy2 = _mm_setzero_pd();
547 fiz2 = _mm_setzero_pd();
548 fix3 = _mm_setzero_pd();
549 fiy3 = _mm_setzero_pd();
550 fiz3 = _mm_setzero_pd();
552 /* Start inner kernel loop */
553 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
556 /* Get j neighbor index, and coordinate index */
559 j_coord_offsetA = DIM*jnrA;
560 j_coord_offsetB = DIM*jnrB;
562 /* load j atom coordinates */
563 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
566 /* Calculate displacement vector */
567 dx10 = _mm_sub_pd(ix1,jx0);
568 dy10 = _mm_sub_pd(iy1,jy0);
569 dz10 = _mm_sub_pd(iz1,jz0);
570 dx20 = _mm_sub_pd(ix2,jx0);
571 dy20 = _mm_sub_pd(iy2,jy0);
572 dz20 = _mm_sub_pd(iz2,jz0);
573 dx30 = _mm_sub_pd(ix3,jx0);
574 dy30 = _mm_sub_pd(iy3,jy0);
575 dz30 = _mm_sub_pd(iz3,jz0);
577 /* Calculate squared distance and things based on it */
578 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
579 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
580 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
582 rinv10 = gmx_mm_invsqrt_pd(rsq10);
583 rinv20 = gmx_mm_invsqrt_pd(rsq20);
584 rinv30 = gmx_mm_invsqrt_pd(rsq30);
586 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
587 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
588 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
590 /* Load parameters for j particles */
591 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
593 fjx0 = _mm_setzero_pd();
594 fjy0 = _mm_setzero_pd();
595 fjz0 = _mm_setzero_pd();
597 /**************************
598 * CALCULATE INTERACTIONS *
599 **************************/
601 /* Compute parameters for interactions between i and j atoms */
602 qq10 = _mm_mul_pd(iq1,jq0);
604 /* COULOMB ELECTROSTATICS */
605 velec = _mm_mul_pd(qq10,rinv10);
606 felec = _mm_mul_pd(velec,rinvsq10);
610 /* Calculate temporary vectorial force */
611 tx = _mm_mul_pd(fscal,dx10);
612 ty = _mm_mul_pd(fscal,dy10);
613 tz = _mm_mul_pd(fscal,dz10);
615 /* Update vectorial force */
616 fix1 = _mm_add_pd(fix1,tx);
617 fiy1 = _mm_add_pd(fiy1,ty);
618 fiz1 = _mm_add_pd(fiz1,tz);
620 fjx0 = _mm_add_pd(fjx0,tx);
621 fjy0 = _mm_add_pd(fjy0,ty);
622 fjz0 = _mm_add_pd(fjz0,tz);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 /* Compute parameters for interactions between i and j atoms */
629 qq20 = _mm_mul_pd(iq2,jq0);
631 /* COULOMB ELECTROSTATICS */
632 velec = _mm_mul_pd(qq20,rinv20);
633 felec = _mm_mul_pd(velec,rinvsq20);
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_pd(fscal,dx20);
639 ty = _mm_mul_pd(fscal,dy20);
640 tz = _mm_mul_pd(fscal,dz20);
642 /* Update vectorial force */
643 fix2 = _mm_add_pd(fix2,tx);
644 fiy2 = _mm_add_pd(fiy2,ty);
645 fiz2 = _mm_add_pd(fiz2,tz);
647 fjx0 = _mm_add_pd(fjx0,tx);
648 fjy0 = _mm_add_pd(fjy0,ty);
649 fjz0 = _mm_add_pd(fjz0,tz);
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
655 /* Compute parameters for interactions between i and j atoms */
656 qq30 = _mm_mul_pd(iq3,jq0);
658 /* COULOMB ELECTROSTATICS */
659 velec = _mm_mul_pd(qq30,rinv30);
660 felec = _mm_mul_pd(velec,rinvsq30);
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_pd(fscal,dx30);
666 ty = _mm_mul_pd(fscal,dy30);
667 tz = _mm_mul_pd(fscal,dz30);
669 /* Update vectorial force */
670 fix3 = _mm_add_pd(fix3,tx);
671 fiy3 = _mm_add_pd(fiy3,ty);
672 fiz3 = _mm_add_pd(fiz3,tz);
674 fjx0 = _mm_add_pd(fjx0,tx);
675 fjy0 = _mm_add_pd(fjy0,ty);
676 fjz0 = _mm_add_pd(fjz0,tz);
678 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
680 /* Inner loop uses 84 flops */
687 j_coord_offsetA = DIM*jnrA;
689 /* load j atom coordinates */
690 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
693 /* Calculate displacement vector */
694 dx10 = _mm_sub_pd(ix1,jx0);
695 dy10 = _mm_sub_pd(iy1,jy0);
696 dz10 = _mm_sub_pd(iz1,jz0);
697 dx20 = _mm_sub_pd(ix2,jx0);
698 dy20 = _mm_sub_pd(iy2,jy0);
699 dz20 = _mm_sub_pd(iz2,jz0);
700 dx30 = _mm_sub_pd(ix3,jx0);
701 dy30 = _mm_sub_pd(iy3,jy0);
702 dz30 = _mm_sub_pd(iz3,jz0);
704 /* Calculate squared distance and things based on it */
705 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
706 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
707 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
709 rinv10 = gmx_mm_invsqrt_pd(rsq10);
710 rinv20 = gmx_mm_invsqrt_pd(rsq20);
711 rinv30 = gmx_mm_invsqrt_pd(rsq30);
713 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
714 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
715 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
717 /* Load parameters for j particles */
718 jq0 = _mm_load_sd(charge+jnrA+0);
720 fjx0 = _mm_setzero_pd();
721 fjy0 = _mm_setzero_pd();
722 fjz0 = _mm_setzero_pd();
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
728 /* Compute parameters for interactions between i and j atoms */
729 qq10 = _mm_mul_pd(iq1,jq0);
731 /* COULOMB ELECTROSTATICS */
732 velec = _mm_mul_pd(qq10,rinv10);
733 felec = _mm_mul_pd(velec,rinvsq10);
737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
739 /* Calculate temporary vectorial force */
740 tx = _mm_mul_pd(fscal,dx10);
741 ty = _mm_mul_pd(fscal,dy10);
742 tz = _mm_mul_pd(fscal,dz10);
744 /* Update vectorial force */
745 fix1 = _mm_add_pd(fix1,tx);
746 fiy1 = _mm_add_pd(fiy1,ty);
747 fiz1 = _mm_add_pd(fiz1,tz);
749 fjx0 = _mm_add_pd(fjx0,tx);
750 fjy0 = _mm_add_pd(fjy0,ty);
751 fjz0 = _mm_add_pd(fjz0,tz);
753 /**************************
754 * CALCULATE INTERACTIONS *
755 **************************/
757 /* Compute parameters for interactions between i and j atoms */
758 qq20 = _mm_mul_pd(iq2,jq0);
760 /* COULOMB ELECTROSTATICS */
761 velec = _mm_mul_pd(qq20,rinv20);
762 felec = _mm_mul_pd(velec,rinvsq20);
766 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
768 /* Calculate temporary vectorial force */
769 tx = _mm_mul_pd(fscal,dx20);
770 ty = _mm_mul_pd(fscal,dy20);
771 tz = _mm_mul_pd(fscal,dz20);
773 /* Update vectorial force */
774 fix2 = _mm_add_pd(fix2,tx);
775 fiy2 = _mm_add_pd(fiy2,ty);
776 fiz2 = _mm_add_pd(fiz2,tz);
778 fjx0 = _mm_add_pd(fjx0,tx);
779 fjy0 = _mm_add_pd(fjy0,ty);
780 fjz0 = _mm_add_pd(fjz0,tz);
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 /* Compute parameters for interactions between i and j atoms */
787 qq30 = _mm_mul_pd(iq3,jq0);
789 /* COULOMB ELECTROSTATICS */
790 velec = _mm_mul_pd(qq30,rinv30);
791 felec = _mm_mul_pd(velec,rinvsq30);
795 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
797 /* Calculate temporary vectorial force */
798 tx = _mm_mul_pd(fscal,dx30);
799 ty = _mm_mul_pd(fscal,dy30);
800 tz = _mm_mul_pd(fscal,dz30);
802 /* Update vectorial force */
803 fix3 = _mm_add_pd(fix3,tx);
804 fiy3 = _mm_add_pd(fiy3,ty);
805 fiz3 = _mm_add_pd(fiz3,tz);
807 fjx0 = _mm_add_pd(fjx0,tx);
808 fjy0 = _mm_add_pd(fjy0,ty);
809 fjz0 = _mm_add_pd(fjz0,tz);
811 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
813 /* Inner loop uses 84 flops */
816 /* End of innermost loop */
818 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
819 f+i_coord_offset+DIM,fshift+i_shift_offset);
821 /* Increment number of inner iterations */
822 inneriter += j_index_end - j_index_start;
824 /* Outer loop uses 18 flops */
827 /* Increment number of outer iterations */
830 /* Update outer/inner flops */
832 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*84);