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_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse2_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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 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;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
76 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
77 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
83 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
84 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
85 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
86 real rswitch_scalar,d_scalar;
87 __m128d dummy_mask,cutoff_mask;
88 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
89 __m128d one = _mm_set1_pd(1.0);
90 __m128d two = _mm_set1_pd(2.0);
96 jindex = nlist->jindex;
98 shiftidx = nlist->shift;
100 shiftvec = fr->shift_vec[0];
101 fshift = fr->fshift[0];
102 facel = _mm_set1_pd(fr->epsfac);
103 charge = mdatoms->chargeA;
104 krf = _mm_set1_pd(fr->ic->k_rf);
105 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
106 crf = _mm_set1_pd(fr->ic->c_rf);
107 nvdwtype = fr->ntype;
109 vdwtype = mdatoms->typeA;
111 /* Setup water-specific parameters */
112 inr = nlist->iinr[0];
113 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+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 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
118 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
119 rcutoff_scalar = fr->rcoulomb;
120 rcutoff = _mm_set1_pd(rcutoff_scalar);
121 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
123 rswitch_scalar = fr->rvdw_switch;
124 rswitch = _mm_set1_pd(rswitch_scalar);
125 /* Setup switch parameters */
126 d_scalar = rcutoff_scalar-rswitch_scalar;
127 d = _mm_set1_pd(d_scalar);
128 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
129 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
130 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
131 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
132 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
133 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
135 /* Avoid stupid compiler warnings */
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
161 fix0 = _mm_setzero_pd();
162 fiy0 = _mm_setzero_pd();
163 fiz0 = _mm_setzero_pd();
164 fix1 = _mm_setzero_pd();
165 fiy1 = _mm_setzero_pd();
166 fiz1 = _mm_setzero_pd();
167 fix2 = _mm_setzero_pd();
168 fiy2 = _mm_setzero_pd();
169 fiz2 = _mm_setzero_pd();
171 /* Reset potential sums */
172 velecsum = _mm_setzero_pd();
173 vvdwsum = _mm_setzero_pd();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
179 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
185 /* load j atom coordinates */
186 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
189 /* Calculate displacement vector */
190 dx00 = _mm_sub_pd(ix0,jx0);
191 dy00 = _mm_sub_pd(iy0,jy0);
192 dz00 = _mm_sub_pd(iz0,jz0);
193 dx10 = _mm_sub_pd(ix1,jx0);
194 dy10 = _mm_sub_pd(iy1,jy0);
195 dz10 = _mm_sub_pd(iz1,jz0);
196 dx20 = _mm_sub_pd(ix2,jx0);
197 dy20 = _mm_sub_pd(iy2,jy0);
198 dz20 = _mm_sub_pd(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
202 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
203 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
205 rinv00 = gmx_mm_invsqrt_pd(rsq00);
206 rinv10 = gmx_mm_invsqrt_pd(rsq10);
207 rinv20 = gmx_mm_invsqrt_pd(rsq20);
209 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
210 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
211 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
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 r00 = _mm_mul_pd(rsq00,rinv00);
231 /* Compute parameters for interactions between i and j atoms */
232 qq00 = _mm_mul_pd(iq0,jq0);
233 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
234 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
236 /* REACTION-FIELD ELECTROSTATICS */
237 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
238 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
240 /* LENNARD-JONES DISPERSION/REPULSION */
242 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
243 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
244 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
245 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
246 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
248 d = _mm_sub_pd(r00,rswitch);
249 d = _mm_max_pd(d,_mm_setzero_pd());
250 d2 = _mm_mul_pd(d,d);
251 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
253 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
255 /* Evaluate switch function */
256 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
257 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
258 vvdw = _mm_mul_pd(vvdw,sw);
259 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
261 /* Update potential sum for this i atom from the interaction with this j atom. */
262 velec = _mm_and_pd(velec,cutoff_mask);
263 velecsum = _mm_add_pd(velecsum,velec);
264 vvdw = _mm_and_pd(vvdw,cutoff_mask);
265 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
267 fscal = _mm_add_pd(felec,fvdw);
269 fscal = _mm_and_pd(fscal,cutoff_mask);
271 /* Calculate temporary vectorial force */
272 tx = _mm_mul_pd(fscal,dx00);
273 ty = _mm_mul_pd(fscal,dy00);
274 tz = _mm_mul_pd(fscal,dz00);
276 /* Update vectorial force */
277 fix0 = _mm_add_pd(fix0,tx);
278 fiy0 = _mm_add_pd(fiy0,ty);
279 fiz0 = _mm_add_pd(fiz0,tz);
281 fjx0 = _mm_add_pd(fjx0,tx);
282 fjy0 = _mm_add_pd(fjy0,ty);
283 fjz0 = _mm_add_pd(fjz0,tz);
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 if (gmx_mm_any_lt(rsq10,rcutoff2))
294 /* Compute parameters for interactions between i and j atoms */
295 qq10 = _mm_mul_pd(iq1,jq0);
297 /* REACTION-FIELD ELECTROSTATICS */
298 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
299 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
301 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velec = _mm_and_pd(velec,cutoff_mask);
305 velecsum = _mm_add_pd(velecsum,velec);
309 fscal = _mm_and_pd(fscal,cutoff_mask);
311 /* Calculate temporary vectorial force */
312 tx = _mm_mul_pd(fscal,dx10);
313 ty = _mm_mul_pd(fscal,dy10);
314 tz = _mm_mul_pd(fscal,dz10);
316 /* Update vectorial force */
317 fix1 = _mm_add_pd(fix1,tx);
318 fiy1 = _mm_add_pd(fiy1,ty);
319 fiz1 = _mm_add_pd(fiz1,tz);
321 fjx0 = _mm_add_pd(fjx0,tx);
322 fjy0 = _mm_add_pd(fjy0,ty);
323 fjz0 = _mm_add_pd(fjz0,tz);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 if (gmx_mm_any_lt(rsq20,rcutoff2))
334 /* Compute parameters for interactions between i and j atoms */
335 qq20 = _mm_mul_pd(iq2,jq0);
337 /* REACTION-FIELD ELECTROSTATICS */
338 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
339 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
341 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velec = _mm_and_pd(velec,cutoff_mask);
345 velecsum = _mm_add_pd(velecsum,velec);
349 fscal = _mm_and_pd(fscal,cutoff_mask);
351 /* Calculate temporary vectorial force */
352 tx = _mm_mul_pd(fscal,dx20);
353 ty = _mm_mul_pd(fscal,dy20);
354 tz = _mm_mul_pd(fscal,dz20);
356 /* Update vectorial force */
357 fix2 = _mm_add_pd(fix2,tx);
358 fiy2 = _mm_add_pd(fiy2,ty);
359 fiz2 = _mm_add_pd(fiz2,tz);
361 fjx0 = _mm_add_pd(fjx0,tx);
362 fjy0 = _mm_add_pd(fjy0,ty);
363 fjz0 = _mm_add_pd(fjz0,tz);
367 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
369 /* Inner loop uses 145 flops */
376 j_coord_offsetA = DIM*jnrA;
378 /* load j atom coordinates */
379 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
382 /* Calculate displacement vector */
383 dx00 = _mm_sub_pd(ix0,jx0);
384 dy00 = _mm_sub_pd(iy0,jy0);
385 dz00 = _mm_sub_pd(iz0,jz0);
386 dx10 = _mm_sub_pd(ix1,jx0);
387 dy10 = _mm_sub_pd(iy1,jy0);
388 dz10 = _mm_sub_pd(iz1,jz0);
389 dx20 = _mm_sub_pd(ix2,jx0);
390 dy20 = _mm_sub_pd(iy2,jy0);
391 dz20 = _mm_sub_pd(iz2,jz0);
393 /* Calculate squared distance and things based on it */
394 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
395 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
396 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
398 rinv00 = gmx_mm_invsqrt_pd(rsq00);
399 rinv10 = gmx_mm_invsqrt_pd(rsq10);
400 rinv20 = gmx_mm_invsqrt_pd(rsq20);
402 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
403 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
404 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
406 /* Load parameters for j particles */
407 jq0 = _mm_load_sd(charge+jnrA+0);
408 vdwjidx0A = 2*vdwtype[jnrA+0];
410 fjx0 = _mm_setzero_pd();
411 fjy0 = _mm_setzero_pd();
412 fjz0 = _mm_setzero_pd();
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 if (gmx_mm_any_lt(rsq00,rcutoff2))
421 r00 = _mm_mul_pd(rsq00,rinv00);
423 /* Compute parameters for interactions between i and j atoms */
424 qq00 = _mm_mul_pd(iq0,jq0);
425 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
429 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
431 /* LENNARD-JONES DISPERSION/REPULSION */
433 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
434 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
435 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
436 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
437 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
439 d = _mm_sub_pd(r00,rswitch);
440 d = _mm_max_pd(d,_mm_setzero_pd());
441 d2 = _mm_mul_pd(d,d);
442 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
444 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
446 /* Evaluate switch function */
447 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
448 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
449 vvdw = _mm_mul_pd(vvdw,sw);
450 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velec = _mm_and_pd(velec,cutoff_mask);
454 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
455 velecsum = _mm_add_pd(velecsum,velec);
456 vvdw = _mm_and_pd(vvdw,cutoff_mask);
457 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
458 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
460 fscal = _mm_add_pd(felec,fvdw);
462 fscal = _mm_and_pd(fscal,cutoff_mask);
464 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_pd(fscal,dx00);
468 ty = _mm_mul_pd(fscal,dy00);
469 tz = _mm_mul_pd(fscal,dz00);
471 /* Update vectorial force */
472 fix0 = _mm_add_pd(fix0,tx);
473 fiy0 = _mm_add_pd(fiy0,ty);
474 fiz0 = _mm_add_pd(fiz0,tz);
476 fjx0 = _mm_add_pd(fjx0,tx);
477 fjy0 = _mm_add_pd(fjy0,ty);
478 fjz0 = _mm_add_pd(fjz0,tz);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 if (gmx_mm_any_lt(rsq10,rcutoff2))
489 /* Compute parameters for interactions between i and j atoms */
490 qq10 = _mm_mul_pd(iq1,jq0);
492 /* REACTION-FIELD ELECTROSTATICS */
493 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
494 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
496 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velec = _mm_and_pd(velec,cutoff_mask);
500 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
501 velecsum = _mm_add_pd(velecsum,velec);
505 fscal = _mm_and_pd(fscal,cutoff_mask);
507 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
509 /* Calculate temporary vectorial force */
510 tx = _mm_mul_pd(fscal,dx10);
511 ty = _mm_mul_pd(fscal,dy10);
512 tz = _mm_mul_pd(fscal,dz10);
514 /* Update vectorial force */
515 fix1 = _mm_add_pd(fix1,tx);
516 fiy1 = _mm_add_pd(fiy1,ty);
517 fiz1 = _mm_add_pd(fiz1,tz);
519 fjx0 = _mm_add_pd(fjx0,tx);
520 fjy0 = _mm_add_pd(fjy0,ty);
521 fjz0 = _mm_add_pd(fjz0,tz);
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 if (gmx_mm_any_lt(rsq20,rcutoff2))
532 /* Compute parameters for interactions between i and j atoms */
533 qq20 = _mm_mul_pd(iq2,jq0);
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
537 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
539 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm_and_pd(velec,cutoff_mask);
543 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
544 velecsum = _mm_add_pd(velecsum,velec);
548 fscal = _mm_and_pd(fscal,cutoff_mask);
550 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_pd(fscal,dx20);
554 ty = _mm_mul_pd(fscal,dy20);
555 tz = _mm_mul_pd(fscal,dz20);
557 /* Update vectorial force */
558 fix2 = _mm_add_pd(fix2,tx);
559 fiy2 = _mm_add_pd(fiy2,ty);
560 fiz2 = _mm_add_pd(fiz2,tz);
562 fjx0 = _mm_add_pd(fjx0,tx);
563 fjy0 = _mm_add_pd(fjy0,ty);
564 fjz0 = _mm_add_pd(fjz0,tz);
568 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
570 /* Inner loop uses 145 flops */
573 /* End of innermost loop */
575 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
576 f+i_coord_offset,fshift+i_shift_offset);
579 /* Update potential energies */
580 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
581 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
583 /* Increment number of inner iterations */
584 inneriter += j_index_end - j_index_start;
586 /* Outer loop uses 20 flops */
589 /* Increment number of outer iterations */
592 /* Update outer/inner flops */
594 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
597 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_double
598 * Electrostatics interaction: ReactionField
599 * VdW interaction: LennardJones
600 * Geometry: Water3-Particle
601 * Calculate force/pot: Force
604 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_double
605 (t_nblist * gmx_restrict nlist,
606 rvec * gmx_restrict xx,
607 rvec * gmx_restrict ff,
608 t_forcerec * gmx_restrict fr,
609 t_mdatoms * gmx_restrict mdatoms,
610 nb_kernel_data_t * gmx_restrict kernel_data,
611 t_nrnb * gmx_restrict nrnb)
613 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
614 * just 0 for non-waters.
615 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
616 * jnr indices corresponding to data put in the four positions in the SIMD register.
618 int i_shift_offset,i_coord_offset,outeriter,inneriter;
619 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
621 int j_coord_offsetA,j_coord_offsetB;
622 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
624 real *shiftvec,*fshift,*x,*f;
625 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
627 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
629 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
631 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
632 int vdwjidx0A,vdwjidx0B;
633 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
634 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
635 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
636 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
637 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
640 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
643 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
644 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
645 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
646 real rswitch_scalar,d_scalar;
647 __m128d dummy_mask,cutoff_mask;
648 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
649 __m128d one = _mm_set1_pd(1.0);
650 __m128d two = _mm_set1_pd(2.0);
656 jindex = nlist->jindex;
658 shiftidx = nlist->shift;
660 shiftvec = fr->shift_vec[0];
661 fshift = fr->fshift[0];
662 facel = _mm_set1_pd(fr->epsfac);
663 charge = mdatoms->chargeA;
664 krf = _mm_set1_pd(fr->ic->k_rf);
665 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
666 crf = _mm_set1_pd(fr->ic->c_rf);
667 nvdwtype = fr->ntype;
669 vdwtype = mdatoms->typeA;
671 /* Setup water-specific parameters */
672 inr = nlist->iinr[0];
673 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
674 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
675 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
676 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
678 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
679 rcutoff_scalar = fr->rcoulomb;
680 rcutoff = _mm_set1_pd(rcutoff_scalar);
681 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
683 rswitch_scalar = fr->rvdw_switch;
684 rswitch = _mm_set1_pd(rswitch_scalar);
685 /* Setup switch parameters */
686 d_scalar = rcutoff_scalar-rswitch_scalar;
687 d = _mm_set1_pd(d_scalar);
688 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
689 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
690 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
691 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
692 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
693 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
695 /* Avoid stupid compiler warnings */
703 /* Start outer loop over neighborlists */
704 for(iidx=0; iidx<nri; iidx++)
706 /* Load shift vector for this list */
707 i_shift_offset = DIM*shiftidx[iidx];
709 /* Load limits for loop over neighbors */
710 j_index_start = jindex[iidx];
711 j_index_end = jindex[iidx+1];
713 /* Get outer coordinate index */
715 i_coord_offset = DIM*inr;
717 /* Load i particle coords and add shift vector */
718 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
719 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
721 fix0 = _mm_setzero_pd();
722 fiy0 = _mm_setzero_pd();
723 fiz0 = _mm_setzero_pd();
724 fix1 = _mm_setzero_pd();
725 fiy1 = _mm_setzero_pd();
726 fiz1 = _mm_setzero_pd();
727 fix2 = _mm_setzero_pd();
728 fiy2 = _mm_setzero_pd();
729 fiz2 = _mm_setzero_pd();
731 /* Start inner kernel loop */
732 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
735 /* Get j neighbor index, and coordinate index */
738 j_coord_offsetA = DIM*jnrA;
739 j_coord_offsetB = DIM*jnrB;
741 /* load j atom coordinates */
742 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
745 /* Calculate displacement vector */
746 dx00 = _mm_sub_pd(ix0,jx0);
747 dy00 = _mm_sub_pd(iy0,jy0);
748 dz00 = _mm_sub_pd(iz0,jz0);
749 dx10 = _mm_sub_pd(ix1,jx0);
750 dy10 = _mm_sub_pd(iy1,jy0);
751 dz10 = _mm_sub_pd(iz1,jz0);
752 dx20 = _mm_sub_pd(ix2,jx0);
753 dy20 = _mm_sub_pd(iy2,jy0);
754 dz20 = _mm_sub_pd(iz2,jz0);
756 /* Calculate squared distance and things based on it */
757 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
758 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
759 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
761 rinv00 = gmx_mm_invsqrt_pd(rsq00);
762 rinv10 = gmx_mm_invsqrt_pd(rsq10);
763 rinv20 = gmx_mm_invsqrt_pd(rsq20);
765 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
766 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
767 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
769 /* Load parameters for j particles */
770 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
771 vdwjidx0A = 2*vdwtype[jnrA+0];
772 vdwjidx0B = 2*vdwtype[jnrB+0];
774 fjx0 = _mm_setzero_pd();
775 fjy0 = _mm_setzero_pd();
776 fjz0 = _mm_setzero_pd();
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 if (gmx_mm_any_lt(rsq00,rcutoff2))
785 r00 = _mm_mul_pd(rsq00,rinv00);
787 /* Compute parameters for interactions between i and j atoms */
788 qq00 = _mm_mul_pd(iq0,jq0);
789 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
790 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
792 /* REACTION-FIELD ELECTROSTATICS */
793 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
795 /* LENNARD-JONES DISPERSION/REPULSION */
797 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
798 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
799 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
800 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
801 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
803 d = _mm_sub_pd(r00,rswitch);
804 d = _mm_max_pd(d,_mm_setzero_pd());
805 d2 = _mm_mul_pd(d,d);
806 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
808 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
810 /* Evaluate switch function */
811 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
812 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
813 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
815 fscal = _mm_add_pd(felec,fvdw);
817 fscal = _mm_and_pd(fscal,cutoff_mask);
819 /* Calculate temporary vectorial force */
820 tx = _mm_mul_pd(fscal,dx00);
821 ty = _mm_mul_pd(fscal,dy00);
822 tz = _mm_mul_pd(fscal,dz00);
824 /* Update vectorial force */
825 fix0 = _mm_add_pd(fix0,tx);
826 fiy0 = _mm_add_pd(fiy0,ty);
827 fiz0 = _mm_add_pd(fiz0,tz);
829 fjx0 = _mm_add_pd(fjx0,tx);
830 fjy0 = _mm_add_pd(fjy0,ty);
831 fjz0 = _mm_add_pd(fjz0,tz);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 if (gmx_mm_any_lt(rsq10,rcutoff2))
842 /* Compute parameters for interactions between i and j atoms */
843 qq10 = _mm_mul_pd(iq1,jq0);
845 /* REACTION-FIELD ELECTROSTATICS */
846 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
848 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
852 fscal = _mm_and_pd(fscal,cutoff_mask);
854 /* Calculate temporary vectorial force */
855 tx = _mm_mul_pd(fscal,dx10);
856 ty = _mm_mul_pd(fscal,dy10);
857 tz = _mm_mul_pd(fscal,dz10);
859 /* Update vectorial force */
860 fix1 = _mm_add_pd(fix1,tx);
861 fiy1 = _mm_add_pd(fiy1,ty);
862 fiz1 = _mm_add_pd(fiz1,tz);
864 fjx0 = _mm_add_pd(fjx0,tx);
865 fjy0 = _mm_add_pd(fjy0,ty);
866 fjz0 = _mm_add_pd(fjz0,tz);
870 /**************************
871 * CALCULATE INTERACTIONS *
872 **************************/
874 if (gmx_mm_any_lt(rsq20,rcutoff2))
877 /* Compute parameters for interactions between i and j atoms */
878 qq20 = _mm_mul_pd(iq2,jq0);
880 /* REACTION-FIELD ELECTROSTATICS */
881 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
883 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
887 fscal = _mm_and_pd(fscal,cutoff_mask);
889 /* Calculate temporary vectorial force */
890 tx = _mm_mul_pd(fscal,dx20);
891 ty = _mm_mul_pd(fscal,dy20);
892 tz = _mm_mul_pd(fscal,dz20);
894 /* Update vectorial force */
895 fix2 = _mm_add_pd(fix2,tx);
896 fiy2 = _mm_add_pd(fiy2,ty);
897 fiz2 = _mm_add_pd(fiz2,tz);
899 fjx0 = _mm_add_pd(fjx0,tx);
900 fjy0 = _mm_add_pd(fjy0,ty);
901 fjz0 = _mm_add_pd(fjz0,tz);
905 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
907 /* Inner loop uses 124 flops */
914 j_coord_offsetA = DIM*jnrA;
916 /* load j atom coordinates */
917 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
920 /* Calculate displacement vector */
921 dx00 = _mm_sub_pd(ix0,jx0);
922 dy00 = _mm_sub_pd(iy0,jy0);
923 dz00 = _mm_sub_pd(iz0,jz0);
924 dx10 = _mm_sub_pd(ix1,jx0);
925 dy10 = _mm_sub_pd(iy1,jy0);
926 dz10 = _mm_sub_pd(iz1,jz0);
927 dx20 = _mm_sub_pd(ix2,jx0);
928 dy20 = _mm_sub_pd(iy2,jy0);
929 dz20 = _mm_sub_pd(iz2,jz0);
931 /* Calculate squared distance and things based on it */
932 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
933 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
934 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
936 rinv00 = gmx_mm_invsqrt_pd(rsq00);
937 rinv10 = gmx_mm_invsqrt_pd(rsq10);
938 rinv20 = gmx_mm_invsqrt_pd(rsq20);
940 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
941 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
942 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
944 /* Load parameters for j particles */
945 jq0 = _mm_load_sd(charge+jnrA+0);
946 vdwjidx0A = 2*vdwtype[jnrA+0];
948 fjx0 = _mm_setzero_pd();
949 fjy0 = _mm_setzero_pd();
950 fjz0 = _mm_setzero_pd();
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 if (gmx_mm_any_lt(rsq00,rcutoff2))
959 r00 = _mm_mul_pd(rsq00,rinv00);
961 /* Compute parameters for interactions between i and j atoms */
962 qq00 = _mm_mul_pd(iq0,jq0);
963 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
965 /* REACTION-FIELD ELECTROSTATICS */
966 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
968 /* LENNARD-JONES DISPERSION/REPULSION */
970 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
971 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
972 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
973 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
974 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
976 d = _mm_sub_pd(r00,rswitch);
977 d = _mm_max_pd(d,_mm_setzero_pd());
978 d2 = _mm_mul_pd(d,d);
979 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
981 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
983 /* Evaluate switch function */
984 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
985 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
986 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
988 fscal = _mm_add_pd(felec,fvdw);
990 fscal = _mm_and_pd(fscal,cutoff_mask);
992 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
994 /* Calculate temporary vectorial force */
995 tx = _mm_mul_pd(fscal,dx00);
996 ty = _mm_mul_pd(fscal,dy00);
997 tz = _mm_mul_pd(fscal,dz00);
999 /* Update vectorial force */
1000 fix0 = _mm_add_pd(fix0,tx);
1001 fiy0 = _mm_add_pd(fiy0,ty);
1002 fiz0 = _mm_add_pd(fiz0,tz);
1004 fjx0 = _mm_add_pd(fjx0,tx);
1005 fjy0 = _mm_add_pd(fjy0,ty);
1006 fjz0 = _mm_add_pd(fjz0,tz);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 if (gmx_mm_any_lt(rsq10,rcutoff2))
1017 /* Compute parameters for interactions between i and j atoms */
1018 qq10 = _mm_mul_pd(iq1,jq0);
1020 /* REACTION-FIELD ELECTROSTATICS */
1021 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1023 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1027 fscal = _mm_and_pd(fscal,cutoff_mask);
1029 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1031 /* Calculate temporary vectorial force */
1032 tx = _mm_mul_pd(fscal,dx10);
1033 ty = _mm_mul_pd(fscal,dy10);
1034 tz = _mm_mul_pd(fscal,dz10);
1036 /* Update vectorial force */
1037 fix1 = _mm_add_pd(fix1,tx);
1038 fiy1 = _mm_add_pd(fiy1,ty);
1039 fiz1 = _mm_add_pd(fiz1,tz);
1041 fjx0 = _mm_add_pd(fjx0,tx);
1042 fjy0 = _mm_add_pd(fjy0,ty);
1043 fjz0 = _mm_add_pd(fjz0,tz);
1047 /**************************
1048 * CALCULATE INTERACTIONS *
1049 **************************/
1051 if (gmx_mm_any_lt(rsq20,rcutoff2))
1054 /* Compute parameters for interactions between i and j atoms */
1055 qq20 = _mm_mul_pd(iq2,jq0);
1057 /* REACTION-FIELD ELECTROSTATICS */
1058 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1060 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1064 fscal = _mm_and_pd(fscal,cutoff_mask);
1066 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1068 /* Calculate temporary vectorial force */
1069 tx = _mm_mul_pd(fscal,dx20);
1070 ty = _mm_mul_pd(fscal,dy20);
1071 tz = _mm_mul_pd(fscal,dz20);
1073 /* Update vectorial force */
1074 fix2 = _mm_add_pd(fix2,tx);
1075 fiy2 = _mm_add_pd(fiy2,ty);
1076 fiz2 = _mm_add_pd(fiz2,tz);
1078 fjx0 = _mm_add_pd(fjx0,tx);
1079 fjy0 = _mm_add_pd(fjy0,ty);
1080 fjz0 = _mm_add_pd(fjz0,tz);
1084 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1086 /* Inner loop uses 124 flops */
1089 /* End of innermost loop */
1091 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1092 f+i_coord_offset,fshift+i_shift_offset);
1094 /* Increment number of inner iterations */
1095 inneriter += j_index_end - j_index_start;
1097 /* Outer loop uses 18 flops */
1100 /* Increment number of outer iterations */
1103 /* Update outer/inner flops */
1105 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*124);