2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
73 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B;
75 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
78 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
79 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
80 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
87 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
88 __m128d dummy_mask,cutoff_mask;
89 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
90 __m128d one = _mm_set1_pd(1.0);
91 __m128d two = _mm_set1_pd(2.0);
97 jindex = nlist->jindex;
99 shiftidx = nlist->shift;
101 shiftvec = fr->shift_vec[0];
102 fshift = fr->fshift[0];
103 facel = _mm_set1_pd(fr->epsfac);
104 charge = mdatoms->chargeA;
105 krf = _mm_set1_pd(fr->ic->k_rf);
106 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
107 crf = _mm_set1_pd(fr->ic->c_rf);
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 /* Setup water-specific parameters */
113 inr = nlist->iinr[0];
114 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
115 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
116 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
117 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
119 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
120 rcutoff_scalar = fr->rcoulomb;
121 rcutoff = _mm_set1_pd(rcutoff_scalar);
122 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
124 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
125 rvdw = _mm_set1_pd(fr->rvdw);
127 /* Avoid stupid compiler warnings */
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
151 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
153 fix0 = _mm_setzero_pd();
154 fiy0 = _mm_setzero_pd();
155 fiz0 = _mm_setzero_pd();
156 fix1 = _mm_setzero_pd();
157 fiy1 = _mm_setzero_pd();
158 fiz1 = _mm_setzero_pd();
159 fix2 = _mm_setzero_pd();
160 fiy2 = _mm_setzero_pd();
161 fiz2 = _mm_setzero_pd();
162 fix3 = _mm_setzero_pd();
163 fiy3 = _mm_setzero_pd();
164 fiz3 = _mm_setzero_pd();
166 /* Reset potential sums */
167 velecsum = _mm_setzero_pd();
168 vvdwsum = _mm_setzero_pd();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
174 /* Get j neighbor index, and coordinate index */
177 j_coord_offsetA = DIM*jnrA;
178 j_coord_offsetB = DIM*jnrB;
180 /* load j atom coordinates */
181 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
184 /* Calculate displacement vector */
185 dx00 = _mm_sub_pd(ix0,jx0);
186 dy00 = _mm_sub_pd(iy0,jy0);
187 dz00 = _mm_sub_pd(iz0,jz0);
188 dx10 = _mm_sub_pd(ix1,jx0);
189 dy10 = _mm_sub_pd(iy1,jy0);
190 dz10 = _mm_sub_pd(iz1,jz0);
191 dx20 = _mm_sub_pd(ix2,jx0);
192 dy20 = _mm_sub_pd(iy2,jy0);
193 dz20 = _mm_sub_pd(iz2,jz0);
194 dx30 = _mm_sub_pd(ix3,jx0);
195 dy30 = _mm_sub_pd(iy3,jy0);
196 dz30 = _mm_sub_pd(iz3,jz0);
198 /* Calculate squared distance and things based on it */
199 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
200 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
201 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
202 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
204 rinv10 = gmx_mm_invsqrt_pd(rsq10);
205 rinv20 = gmx_mm_invsqrt_pd(rsq20);
206 rinv30 = gmx_mm_invsqrt_pd(rsq30);
208 rinvsq00 = gmx_mm_inv_pd(rsq00);
209 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
210 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
211 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
213 /* Load parameters for j particles */
214 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
215 vdwjidx0A = 2*vdwtype[jnrA+0];
216 vdwjidx0B = 2*vdwtype[jnrB+0];
218 fjx0 = _mm_setzero_pd();
219 fjy0 = _mm_setzero_pd();
220 fjz0 = _mm_setzero_pd();
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 if (gmx_mm_any_lt(rsq00,rcutoff2))
229 /* Compute parameters for interactions between i and j atoms */
230 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
231 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
233 /* LENNARD-JONES DISPERSION/REPULSION */
235 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
236 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
237 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
238 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) ,
239 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
240 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
242 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 vvdw = _mm_and_pd(vvdw,cutoff_mask);
246 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
250 fscal = _mm_and_pd(fscal,cutoff_mask);
252 /* Calculate temporary vectorial force */
253 tx = _mm_mul_pd(fscal,dx00);
254 ty = _mm_mul_pd(fscal,dy00);
255 tz = _mm_mul_pd(fscal,dz00);
257 /* Update vectorial force */
258 fix0 = _mm_add_pd(fix0,tx);
259 fiy0 = _mm_add_pd(fiy0,ty);
260 fiz0 = _mm_add_pd(fiz0,tz);
262 fjx0 = _mm_add_pd(fjx0,tx);
263 fjy0 = _mm_add_pd(fjy0,ty);
264 fjz0 = _mm_add_pd(fjz0,tz);
268 /**************************
269 * CALCULATE INTERACTIONS *
270 **************************/
272 if (gmx_mm_any_lt(rsq10,rcutoff2))
275 /* Compute parameters for interactions between i and j atoms */
276 qq10 = _mm_mul_pd(iq1,jq0);
278 /* REACTION-FIELD ELECTROSTATICS */
279 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
280 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
282 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velec = _mm_and_pd(velec,cutoff_mask);
286 velecsum = _mm_add_pd(velecsum,velec);
290 fscal = _mm_and_pd(fscal,cutoff_mask);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_pd(fscal,dx10);
294 ty = _mm_mul_pd(fscal,dy10);
295 tz = _mm_mul_pd(fscal,dz10);
297 /* Update vectorial force */
298 fix1 = _mm_add_pd(fix1,tx);
299 fiy1 = _mm_add_pd(fiy1,ty);
300 fiz1 = _mm_add_pd(fiz1,tz);
302 fjx0 = _mm_add_pd(fjx0,tx);
303 fjy0 = _mm_add_pd(fjy0,ty);
304 fjz0 = _mm_add_pd(fjz0,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 if (gmx_mm_any_lt(rsq20,rcutoff2))
315 /* Compute parameters for interactions between i and j atoms */
316 qq20 = _mm_mul_pd(iq2,jq0);
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
320 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
322 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velec = _mm_and_pd(velec,cutoff_mask);
326 velecsum = _mm_add_pd(velecsum,velec);
330 fscal = _mm_and_pd(fscal,cutoff_mask);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_pd(fscal,dx20);
334 ty = _mm_mul_pd(fscal,dy20);
335 tz = _mm_mul_pd(fscal,dz20);
337 /* Update vectorial force */
338 fix2 = _mm_add_pd(fix2,tx);
339 fiy2 = _mm_add_pd(fiy2,ty);
340 fiz2 = _mm_add_pd(fiz2,tz);
342 fjx0 = _mm_add_pd(fjx0,tx);
343 fjy0 = _mm_add_pd(fjy0,ty);
344 fjz0 = _mm_add_pd(fjz0,tz);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 if (gmx_mm_any_lt(rsq30,rcutoff2))
355 /* Compute parameters for interactions between i and j atoms */
356 qq30 = _mm_mul_pd(iq3,jq0);
358 /* REACTION-FIELD ELECTROSTATICS */
359 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
360 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
362 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velec = _mm_and_pd(velec,cutoff_mask);
366 velecsum = _mm_add_pd(velecsum,velec);
370 fscal = _mm_and_pd(fscal,cutoff_mask);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_pd(fscal,dx30);
374 ty = _mm_mul_pd(fscal,dy30);
375 tz = _mm_mul_pd(fscal,dz30);
377 /* Update vectorial force */
378 fix3 = _mm_add_pd(fix3,tx);
379 fiy3 = _mm_add_pd(fiy3,ty);
380 fiz3 = _mm_add_pd(fiz3,tz);
382 fjx0 = _mm_add_pd(fjx0,tx);
383 fjy0 = _mm_add_pd(fjy0,ty);
384 fjz0 = _mm_add_pd(fjz0,tz);
388 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
390 /* Inner loop uses 152 flops */
397 j_coord_offsetA = DIM*jnrA;
399 /* load j atom coordinates */
400 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
403 /* Calculate displacement vector */
404 dx00 = _mm_sub_pd(ix0,jx0);
405 dy00 = _mm_sub_pd(iy0,jy0);
406 dz00 = _mm_sub_pd(iz0,jz0);
407 dx10 = _mm_sub_pd(ix1,jx0);
408 dy10 = _mm_sub_pd(iy1,jy0);
409 dz10 = _mm_sub_pd(iz1,jz0);
410 dx20 = _mm_sub_pd(ix2,jx0);
411 dy20 = _mm_sub_pd(iy2,jy0);
412 dz20 = _mm_sub_pd(iz2,jz0);
413 dx30 = _mm_sub_pd(ix3,jx0);
414 dy30 = _mm_sub_pd(iy3,jy0);
415 dz30 = _mm_sub_pd(iz3,jz0);
417 /* Calculate squared distance and things based on it */
418 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
419 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
420 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
421 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
423 rinv10 = gmx_mm_invsqrt_pd(rsq10);
424 rinv20 = gmx_mm_invsqrt_pd(rsq20);
425 rinv30 = gmx_mm_invsqrt_pd(rsq30);
427 rinvsq00 = gmx_mm_inv_pd(rsq00);
428 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
429 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
430 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
432 /* Load parameters for j particles */
433 jq0 = _mm_load_sd(charge+jnrA+0);
434 vdwjidx0A = 2*vdwtype[jnrA+0];
436 fjx0 = _mm_setzero_pd();
437 fjy0 = _mm_setzero_pd();
438 fjz0 = _mm_setzero_pd();
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 if (gmx_mm_any_lt(rsq00,rcutoff2))
447 /* Compute parameters for interactions between i and j atoms */
448 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
450 /* LENNARD-JONES DISPERSION/REPULSION */
452 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
453 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
454 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
455 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) ,
456 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
457 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
459 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 vvdw = _mm_and_pd(vvdw,cutoff_mask);
463 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
464 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
468 fscal = _mm_and_pd(fscal,cutoff_mask);
470 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
472 /* Calculate temporary vectorial force */
473 tx = _mm_mul_pd(fscal,dx00);
474 ty = _mm_mul_pd(fscal,dy00);
475 tz = _mm_mul_pd(fscal,dz00);
477 /* Update vectorial force */
478 fix0 = _mm_add_pd(fix0,tx);
479 fiy0 = _mm_add_pd(fiy0,ty);
480 fiz0 = _mm_add_pd(fiz0,tz);
482 fjx0 = _mm_add_pd(fjx0,tx);
483 fjy0 = _mm_add_pd(fjy0,ty);
484 fjz0 = _mm_add_pd(fjz0,tz);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 if (gmx_mm_any_lt(rsq10,rcutoff2))
495 /* Compute parameters for interactions between i and j atoms */
496 qq10 = _mm_mul_pd(iq1,jq0);
498 /* REACTION-FIELD ELECTROSTATICS */
499 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
500 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
502 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velec = _mm_and_pd(velec,cutoff_mask);
506 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
507 velecsum = _mm_add_pd(velecsum,velec);
511 fscal = _mm_and_pd(fscal,cutoff_mask);
513 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_pd(fscal,dx10);
517 ty = _mm_mul_pd(fscal,dy10);
518 tz = _mm_mul_pd(fscal,dz10);
520 /* Update vectorial force */
521 fix1 = _mm_add_pd(fix1,tx);
522 fiy1 = _mm_add_pd(fiy1,ty);
523 fiz1 = _mm_add_pd(fiz1,tz);
525 fjx0 = _mm_add_pd(fjx0,tx);
526 fjy0 = _mm_add_pd(fjy0,ty);
527 fjz0 = _mm_add_pd(fjz0,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq20,rcutoff2))
538 /* Compute parameters for interactions between i and j atoms */
539 qq20 = _mm_mul_pd(iq2,jq0);
541 /* REACTION-FIELD ELECTROSTATICS */
542 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
543 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
545 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velec = _mm_and_pd(velec,cutoff_mask);
549 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
550 velecsum = _mm_add_pd(velecsum,velec);
554 fscal = _mm_and_pd(fscal,cutoff_mask);
556 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
558 /* Calculate temporary vectorial force */
559 tx = _mm_mul_pd(fscal,dx20);
560 ty = _mm_mul_pd(fscal,dy20);
561 tz = _mm_mul_pd(fscal,dz20);
563 /* Update vectorial force */
564 fix2 = _mm_add_pd(fix2,tx);
565 fiy2 = _mm_add_pd(fiy2,ty);
566 fiz2 = _mm_add_pd(fiz2,tz);
568 fjx0 = _mm_add_pd(fjx0,tx);
569 fjy0 = _mm_add_pd(fjy0,ty);
570 fjz0 = _mm_add_pd(fjz0,tz);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 if (gmx_mm_any_lt(rsq30,rcutoff2))
581 /* Compute parameters for interactions between i and j atoms */
582 qq30 = _mm_mul_pd(iq3,jq0);
584 /* REACTION-FIELD ELECTROSTATICS */
585 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
586 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
588 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
590 /* Update potential sum for this i atom from the interaction with this j atom. */
591 velec = _mm_and_pd(velec,cutoff_mask);
592 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
593 velecsum = _mm_add_pd(velecsum,velec);
597 fscal = _mm_and_pd(fscal,cutoff_mask);
599 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
601 /* Calculate temporary vectorial force */
602 tx = _mm_mul_pd(fscal,dx30);
603 ty = _mm_mul_pd(fscal,dy30);
604 tz = _mm_mul_pd(fscal,dz30);
606 /* Update vectorial force */
607 fix3 = _mm_add_pd(fix3,tx);
608 fiy3 = _mm_add_pd(fiy3,ty);
609 fiz3 = _mm_add_pd(fiz3,tz);
611 fjx0 = _mm_add_pd(fjx0,tx);
612 fjy0 = _mm_add_pd(fjy0,ty);
613 fjz0 = _mm_add_pd(fjz0,tz);
617 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
619 /* Inner loop uses 152 flops */
622 /* End of innermost loop */
624 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
625 f+i_coord_offset,fshift+i_shift_offset);
628 /* Update potential energies */
629 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
630 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
632 /* Increment number of inner iterations */
633 inneriter += j_index_end - j_index_start;
635 /* Outer loop uses 26 flops */
638 /* Increment number of outer iterations */
641 /* Update outer/inner flops */
643 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*152);
646 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_double
647 * Electrostatics interaction: ReactionField
648 * VdW interaction: LennardJones
649 * Geometry: Water4-Particle
650 * Calculate force/pot: Force
653 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_double
654 (t_nblist * gmx_restrict nlist,
655 rvec * gmx_restrict xx,
656 rvec * gmx_restrict ff,
657 t_forcerec * gmx_restrict fr,
658 t_mdatoms * gmx_restrict mdatoms,
659 nb_kernel_data_t * gmx_restrict kernel_data,
660 t_nrnb * gmx_restrict nrnb)
662 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
663 * just 0 for non-waters.
664 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
665 * jnr indices corresponding to data put in the four positions in the SIMD register.
667 int i_shift_offset,i_coord_offset,outeriter,inneriter;
668 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
670 int j_coord_offsetA,j_coord_offsetB;
671 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
673 real *shiftvec,*fshift,*x,*f;
674 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
676 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
678 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
680 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
682 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
683 int vdwjidx0A,vdwjidx0B;
684 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
685 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
686 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
687 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
688 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
689 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
692 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
695 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
696 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
697 __m128d dummy_mask,cutoff_mask;
698 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
699 __m128d one = _mm_set1_pd(1.0);
700 __m128d two = _mm_set1_pd(2.0);
706 jindex = nlist->jindex;
708 shiftidx = nlist->shift;
710 shiftvec = fr->shift_vec[0];
711 fshift = fr->fshift[0];
712 facel = _mm_set1_pd(fr->epsfac);
713 charge = mdatoms->chargeA;
714 krf = _mm_set1_pd(fr->ic->k_rf);
715 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
716 crf = _mm_set1_pd(fr->ic->c_rf);
717 nvdwtype = fr->ntype;
719 vdwtype = mdatoms->typeA;
721 /* Setup water-specific parameters */
722 inr = nlist->iinr[0];
723 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
724 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
725 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
726 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
728 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
729 rcutoff_scalar = fr->rcoulomb;
730 rcutoff = _mm_set1_pd(rcutoff_scalar);
731 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
733 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
734 rvdw = _mm_set1_pd(fr->rvdw);
736 /* Avoid stupid compiler warnings */
744 /* Start outer loop over neighborlists */
745 for(iidx=0; iidx<nri; iidx++)
747 /* Load shift vector for this list */
748 i_shift_offset = DIM*shiftidx[iidx];
750 /* Load limits for loop over neighbors */
751 j_index_start = jindex[iidx];
752 j_index_end = jindex[iidx+1];
754 /* Get outer coordinate index */
756 i_coord_offset = DIM*inr;
758 /* Load i particle coords and add shift vector */
759 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
760 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
762 fix0 = _mm_setzero_pd();
763 fiy0 = _mm_setzero_pd();
764 fiz0 = _mm_setzero_pd();
765 fix1 = _mm_setzero_pd();
766 fiy1 = _mm_setzero_pd();
767 fiz1 = _mm_setzero_pd();
768 fix2 = _mm_setzero_pd();
769 fiy2 = _mm_setzero_pd();
770 fiz2 = _mm_setzero_pd();
771 fix3 = _mm_setzero_pd();
772 fiy3 = _mm_setzero_pd();
773 fiz3 = _mm_setzero_pd();
775 /* Start inner kernel loop */
776 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
779 /* Get j neighbor index, and coordinate index */
782 j_coord_offsetA = DIM*jnrA;
783 j_coord_offsetB = DIM*jnrB;
785 /* load j atom coordinates */
786 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
789 /* Calculate displacement vector */
790 dx00 = _mm_sub_pd(ix0,jx0);
791 dy00 = _mm_sub_pd(iy0,jy0);
792 dz00 = _mm_sub_pd(iz0,jz0);
793 dx10 = _mm_sub_pd(ix1,jx0);
794 dy10 = _mm_sub_pd(iy1,jy0);
795 dz10 = _mm_sub_pd(iz1,jz0);
796 dx20 = _mm_sub_pd(ix2,jx0);
797 dy20 = _mm_sub_pd(iy2,jy0);
798 dz20 = _mm_sub_pd(iz2,jz0);
799 dx30 = _mm_sub_pd(ix3,jx0);
800 dy30 = _mm_sub_pd(iy3,jy0);
801 dz30 = _mm_sub_pd(iz3,jz0);
803 /* Calculate squared distance and things based on it */
804 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
805 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
806 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
807 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
809 rinv10 = gmx_mm_invsqrt_pd(rsq10);
810 rinv20 = gmx_mm_invsqrt_pd(rsq20);
811 rinv30 = gmx_mm_invsqrt_pd(rsq30);
813 rinvsq00 = gmx_mm_inv_pd(rsq00);
814 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
815 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
816 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
818 /* Load parameters for j particles */
819 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
820 vdwjidx0A = 2*vdwtype[jnrA+0];
821 vdwjidx0B = 2*vdwtype[jnrB+0];
823 fjx0 = _mm_setzero_pd();
824 fjy0 = _mm_setzero_pd();
825 fjz0 = _mm_setzero_pd();
827 /**************************
828 * CALCULATE INTERACTIONS *
829 **************************/
831 if (gmx_mm_any_lt(rsq00,rcutoff2))
834 /* Compute parameters for interactions between i and j atoms */
835 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
836 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
838 /* LENNARD-JONES DISPERSION/REPULSION */
840 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
841 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
843 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
847 fscal = _mm_and_pd(fscal,cutoff_mask);
849 /* Calculate temporary vectorial force */
850 tx = _mm_mul_pd(fscal,dx00);
851 ty = _mm_mul_pd(fscal,dy00);
852 tz = _mm_mul_pd(fscal,dz00);
854 /* Update vectorial force */
855 fix0 = _mm_add_pd(fix0,tx);
856 fiy0 = _mm_add_pd(fiy0,ty);
857 fiz0 = _mm_add_pd(fiz0,tz);
859 fjx0 = _mm_add_pd(fjx0,tx);
860 fjy0 = _mm_add_pd(fjy0,ty);
861 fjz0 = _mm_add_pd(fjz0,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 if (gmx_mm_any_lt(rsq10,rcutoff2))
872 /* Compute parameters for interactions between i and j atoms */
873 qq10 = _mm_mul_pd(iq1,jq0);
875 /* REACTION-FIELD ELECTROSTATICS */
876 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
878 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
882 fscal = _mm_and_pd(fscal,cutoff_mask);
884 /* Calculate temporary vectorial force */
885 tx = _mm_mul_pd(fscal,dx10);
886 ty = _mm_mul_pd(fscal,dy10);
887 tz = _mm_mul_pd(fscal,dz10);
889 /* Update vectorial force */
890 fix1 = _mm_add_pd(fix1,tx);
891 fiy1 = _mm_add_pd(fiy1,ty);
892 fiz1 = _mm_add_pd(fiz1,tz);
894 fjx0 = _mm_add_pd(fjx0,tx);
895 fjy0 = _mm_add_pd(fjy0,ty);
896 fjz0 = _mm_add_pd(fjz0,tz);
900 /**************************
901 * CALCULATE INTERACTIONS *
902 **************************/
904 if (gmx_mm_any_lt(rsq20,rcutoff2))
907 /* Compute parameters for interactions between i and j atoms */
908 qq20 = _mm_mul_pd(iq2,jq0);
910 /* REACTION-FIELD ELECTROSTATICS */
911 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
913 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
917 fscal = _mm_and_pd(fscal,cutoff_mask);
919 /* Calculate temporary vectorial force */
920 tx = _mm_mul_pd(fscal,dx20);
921 ty = _mm_mul_pd(fscal,dy20);
922 tz = _mm_mul_pd(fscal,dz20);
924 /* Update vectorial force */
925 fix2 = _mm_add_pd(fix2,tx);
926 fiy2 = _mm_add_pd(fiy2,ty);
927 fiz2 = _mm_add_pd(fiz2,tz);
929 fjx0 = _mm_add_pd(fjx0,tx);
930 fjy0 = _mm_add_pd(fjy0,ty);
931 fjz0 = _mm_add_pd(fjz0,tz);
935 /**************************
936 * CALCULATE INTERACTIONS *
937 **************************/
939 if (gmx_mm_any_lt(rsq30,rcutoff2))
942 /* Compute parameters for interactions between i and j atoms */
943 qq30 = _mm_mul_pd(iq3,jq0);
945 /* REACTION-FIELD ELECTROSTATICS */
946 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
948 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
952 fscal = _mm_and_pd(fscal,cutoff_mask);
954 /* Calculate temporary vectorial force */
955 tx = _mm_mul_pd(fscal,dx30);
956 ty = _mm_mul_pd(fscal,dy30);
957 tz = _mm_mul_pd(fscal,dz30);
959 /* Update vectorial force */
960 fix3 = _mm_add_pd(fix3,tx);
961 fiy3 = _mm_add_pd(fiy3,ty);
962 fiz3 = _mm_add_pd(fiz3,tz);
964 fjx0 = _mm_add_pd(fjx0,tx);
965 fjy0 = _mm_add_pd(fjy0,ty);
966 fjz0 = _mm_add_pd(fjz0,tz);
970 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
972 /* Inner loop uses 123 flops */
979 j_coord_offsetA = DIM*jnrA;
981 /* load j atom coordinates */
982 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
985 /* Calculate displacement vector */
986 dx00 = _mm_sub_pd(ix0,jx0);
987 dy00 = _mm_sub_pd(iy0,jy0);
988 dz00 = _mm_sub_pd(iz0,jz0);
989 dx10 = _mm_sub_pd(ix1,jx0);
990 dy10 = _mm_sub_pd(iy1,jy0);
991 dz10 = _mm_sub_pd(iz1,jz0);
992 dx20 = _mm_sub_pd(ix2,jx0);
993 dy20 = _mm_sub_pd(iy2,jy0);
994 dz20 = _mm_sub_pd(iz2,jz0);
995 dx30 = _mm_sub_pd(ix3,jx0);
996 dy30 = _mm_sub_pd(iy3,jy0);
997 dz30 = _mm_sub_pd(iz3,jz0);
999 /* Calculate squared distance and things based on it */
1000 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1001 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1002 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1003 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1005 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1006 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1007 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1009 rinvsq00 = gmx_mm_inv_pd(rsq00);
1010 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1011 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1012 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1014 /* Load parameters for j particles */
1015 jq0 = _mm_load_sd(charge+jnrA+0);
1016 vdwjidx0A = 2*vdwtype[jnrA+0];
1018 fjx0 = _mm_setzero_pd();
1019 fjy0 = _mm_setzero_pd();
1020 fjz0 = _mm_setzero_pd();
1022 /**************************
1023 * CALCULATE INTERACTIONS *
1024 **************************/
1026 if (gmx_mm_any_lt(rsq00,rcutoff2))
1029 /* Compute parameters for interactions between i and j atoms */
1030 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1032 /* LENNARD-JONES DISPERSION/REPULSION */
1034 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1035 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1037 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1041 fscal = _mm_and_pd(fscal,cutoff_mask);
1043 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_pd(fscal,dx00);
1047 ty = _mm_mul_pd(fscal,dy00);
1048 tz = _mm_mul_pd(fscal,dz00);
1050 /* Update vectorial force */
1051 fix0 = _mm_add_pd(fix0,tx);
1052 fiy0 = _mm_add_pd(fiy0,ty);
1053 fiz0 = _mm_add_pd(fiz0,tz);
1055 fjx0 = _mm_add_pd(fjx0,tx);
1056 fjy0 = _mm_add_pd(fjy0,ty);
1057 fjz0 = _mm_add_pd(fjz0,tz);
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 if (gmx_mm_any_lt(rsq10,rcutoff2))
1068 /* Compute parameters for interactions between i and j atoms */
1069 qq10 = _mm_mul_pd(iq1,jq0);
1071 /* REACTION-FIELD ELECTROSTATICS */
1072 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1074 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1078 fscal = _mm_and_pd(fscal,cutoff_mask);
1080 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1082 /* Calculate temporary vectorial force */
1083 tx = _mm_mul_pd(fscal,dx10);
1084 ty = _mm_mul_pd(fscal,dy10);
1085 tz = _mm_mul_pd(fscal,dz10);
1087 /* Update vectorial force */
1088 fix1 = _mm_add_pd(fix1,tx);
1089 fiy1 = _mm_add_pd(fiy1,ty);
1090 fiz1 = _mm_add_pd(fiz1,tz);
1092 fjx0 = _mm_add_pd(fjx0,tx);
1093 fjy0 = _mm_add_pd(fjy0,ty);
1094 fjz0 = _mm_add_pd(fjz0,tz);
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1102 if (gmx_mm_any_lt(rsq20,rcutoff2))
1105 /* Compute parameters for interactions between i and j atoms */
1106 qq20 = _mm_mul_pd(iq2,jq0);
1108 /* REACTION-FIELD ELECTROSTATICS */
1109 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1111 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1115 fscal = _mm_and_pd(fscal,cutoff_mask);
1117 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1119 /* Calculate temporary vectorial force */
1120 tx = _mm_mul_pd(fscal,dx20);
1121 ty = _mm_mul_pd(fscal,dy20);
1122 tz = _mm_mul_pd(fscal,dz20);
1124 /* Update vectorial force */
1125 fix2 = _mm_add_pd(fix2,tx);
1126 fiy2 = _mm_add_pd(fiy2,ty);
1127 fiz2 = _mm_add_pd(fiz2,tz);
1129 fjx0 = _mm_add_pd(fjx0,tx);
1130 fjy0 = _mm_add_pd(fjy0,ty);
1131 fjz0 = _mm_add_pd(fjz0,tz);
1135 /**************************
1136 * CALCULATE INTERACTIONS *
1137 **************************/
1139 if (gmx_mm_any_lt(rsq30,rcutoff2))
1142 /* Compute parameters for interactions between i and j atoms */
1143 qq30 = _mm_mul_pd(iq3,jq0);
1145 /* REACTION-FIELD ELECTROSTATICS */
1146 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1148 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1152 fscal = _mm_and_pd(fscal,cutoff_mask);
1154 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1156 /* Calculate temporary vectorial force */
1157 tx = _mm_mul_pd(fscal,dx30);
1158 ty = _mm_mul_pd(fscal,dy30);
1159 tz = _mm_mul_pd(fscal,dz30);
1161 /* Update vectorial force */
1162 fix3 = _mm_add_pd(fix3,tx);
1163 fiy3 = _mm_add_pd(fiy3,ty);
1164 fiz3 = _mm_add_pd(fiz3,tz);
1166 fjx0 = _mm_add_pd(fjx0,tx);
1167 fjy0 = _mm_add_pd(fjy0,ty);
1168 fjz0 = _mm_add_pd(fjz0,tz);
1172 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1174 /* Inner loop uses 123 flops */
1177 /* End of innermost loop */
1179 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1180 f+i_coord_offset,fshift+i_shift_offset);
1182 /* Increment number of inner iterations */
1183 inneriter += j_index_end - j_index_start;
1185 /* Outer loop uses 24 flops */
1188 /* Increment number of outer iterations */
1191 /* Update outer/inner flops */
1193 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);