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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse4_1_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
99 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
100 real rswitch_scalar,d_scalar;
101 __m128d dummy_mask,cutoff_mask;
102 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
103 __m128d one = _mm_set1_pd(1.0);
104 __m128d two = _mm_set1_pd(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm_set1_pd(fr->epsfac);
117 charge = mdatoms->chargeA;
118 krf = _mm_set1_pd(fr->ic->k_rf);
119 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
120 crf = _mm_set1_pd(fr->ic->c_rf);
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 /* Setup water-specific parameters */
126 inr = nlist->iinr[0];
127 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
128 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
129 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
130 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
132 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
133 rcutoff_scalar = fr->rcoulomb;
134 rcutoff = _mm_set1_pd(rcutoff_scalar);
135 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
137 rswitch_scalar = fr->rvdw_switch;
138 rswitch = _mm_set1_pd(rswitch_scalar);
139 /* Setup switch parameters */
140 d_scalar = rcutoff_scalar-rswitch_scalar;
141 d = _mm_set1_pd(d_scalar);
142 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
143 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
144 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
145 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
146 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
147 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
149 /* Avoid stupid compiler warnings */
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
175 fix0 = _mm_setzero_pd();
176 fiy0 = _mm_setzero_pd();
177 fiz0 = _mm_setzero_pd();
178 fix1 = _mm_setzero_pd();
179 fiy1 = _mm_setzero_pd();
180 fiz1 = _mm_setzero_pd();
181 fix2 = _mm_setzero_pd();
182 fiy2 = _mm_setzero_pd();
183 fiz2 = _mm_setzero_pd();
185 /* Reset potential sums */
186 velecsum = _mm_setzero_pd();
187 vvdwsum = _mm_setzero_pd();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
193 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
199 /* load j atom coordinates */
200 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_pd(ix0,jx0);
205 dy00 = _mm_sub_pd(iy0,jy0);
206 dz00 = _mm_sub_pd(iz0,jz0);
207 dx10 = _mm_sub_pd(ix1,jx0);
208 dy10 = _mm_sub_pd(iy1,jy0);
209 dz10 = _mm_sub_pd(iz1,jz0);
210 dx20 = _mm_sub_pd(ix2,jx0);
211 dy20 = _mm_sub_pd(iy2,jy0);
212 dz20 = _mm_sub_pd(iz2,jz0);
214 /* Calculate squared distance and things based on it */
215 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
216 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
217 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
219 rinv00 = gmx_mm_invsqrt_pd(rsq00);
220 rinv10 = gmx_mm_invsqrt_pd(rsq10);
221 rinv20 = gmx_mm_invsqrt_pd(rsq20);
223 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
224 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
225 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
229 vdwjidx0A = 2*vdwtype[jnrA+0];
230 vdwjidx0B = 2*vdwtype[jnrB+0];
232 fjx0 = _mm_setzero_pd();
233 fjy0 = _mm_setzero_pd();
234 fjz0 = _mm_setzero_pd();
236 /**************************
237 * CALCULATE INTERACTIONS *
238 **************************/
240 if (gmx_mm_any_lt(rsq00,rcutoff2))
243 r00 = _mm_mul_pd(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm_mul_pd(iq0,jq0);
247 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
248 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
250 /* REACTION-FIELD ELECTROSTATICS */
251 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
252 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
254 /* LENNARD-JONES DISPERSION/REPULSION */
256 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
257 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
258 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
259 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
260 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
262 d = _mm_sub_pd(r00,rswitch);
263 d = _mm_max_pd(d,_mm_setzero_pd());
264 d2 = _mm_mul_pd(d,d);
265 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)))))));
267 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
269 /* Evaluate switch function */
270 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
271 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
272 vvdw = _mm_mul_pd(vvdw,sw);
273 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velec = _mm_and_pd(velec,cutoff_mask);
277 velecsum = _mm_add_pd(velecsum,velec);
278 vvdw = _mm_and_pd(vvdw,cutoff_mask);
279 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
281 fscal = _mm_add_pd(felec,fvdw);
283 fscal = _mm_and_pd(fscal,cutoff_mask);
285 /* Calculate temporary vectorial force */
286 tx = _mm_mul_pd(fscal,dx00);
287 ty = _mm_mul_pd(fscal,dy00);
288 tz = _mm_mul_pd(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm_add_pd(fix0,tx);
292 fiy0 = _mm_add_pd(fiy0,ty);
293 fiz0 = _mm_add_pd(fiz0,tz);
295 fjx0 = _mm_add_pd(fjx0,tx);
296 fjy0 = _mm_add_pd(fjy0,ty);
297 fjz0 = _mm_add_pd(fjz0,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 if (gmx_mm_any_lt(rsq10,rcutoff2))
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm_mul_pd(iq1,jq0);
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
313 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
315 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velec = _mm_and_pd(velec,cutoff_mask);
319 velecsum = _mm_add_pd(velecsum,velec);
323 fscal = _mm_and_pd(fscal,cutoff_mask);
325 /* Calculate temporary vectorial force */
326 tx = _mm_mul_pd(fscal,dx10);
327 ty = _mm_mul_pd(fscal,dy10);
328 tz = _mm_mul_pd(fscal,dz10);
330 /* Update vectorial force */
331 fix1 = _mm_add_pd(fix1,tx);
332 fiy1 = _mm_add_pd(fiy1,ty);
333 fiz1 = _mm_add_pd(fiz1,tz);
335 fjx0 = _mm_add_pd(fjx0,tx);
336 fjy0 = _mm_add_pd(fjy0,ty);
337 fjz0 = _mm_add_pd(fjz0,tz);
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
345 if (gmx_mm_any_lt(rsq20,rcutoff2))
348 /* Compute parameters for interactions between i and j atoms */
349 qq20 = _mm_mul_pd(iq2,jq0);
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
353 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
355 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velec = _mm_and_pd(velec,cutoff_mask);
359 velecsum = _mm_add_pd(velecsum,velec);
363 fscal = _mm_and_pd(fscal,cutoff_mask);
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_pd(fscal,dx20);
367 ty = _mm_mul_pd(fscal,dy20);
368 tz = _mm_mul_pd(fscal,dz20);
370 /* Update vectorial force */
371 fix2 = _mm_add_pd(fix2,tx);
372 fiy2 = _mm_add_pd(fiy2,ty);
373 fiz2 = _mm_add_pd(fiz2,tz);
375 fjx0 = _mm_add_pd(fjx0,tx);
376 fjy0 = _mm_add_pd(fjy0,ty);
377 fjz0 = _mm_add_pd(fjz0,tz);
381 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
383 /* Inner loop uses 145 flops */
390 j_coord_offsetA = DIM*jnrA;
392 /* load j atom coordinates */
393 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
396 /* Calculate displacement vector */
397 dx00 = _mm_sub_pd(ix0,jx0);
398 dy00 = _mm_sub_pd(iy0,jy0);
399 dz00 = _mm_sub_pd(iz0,jz0);
400 dx10 = _mm_sub_pd(ix1,jx0);
401 dy10 = _mm_sub_pd(iy1,jy0);
402 dz10 = _mm_sub_pd(iz1,jz0);
403 dx20 = _mm_sub_pd(ix2,jx0);
404 dy20 = _mm_sub_pd(iy2,jy0);
405 dz20 = _mm_sub_pd(iz2,jz0);
407 /* Calculate squared distance and things based on it */
408 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
409 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
410 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
412 rinv00 = gmx_mm_invsqrt_pd(rsq00);
413 rinv10 = gmx_mm_invsqrt_pd(rsq10);
414 rinv20 = gmx_mm_invsqrt_pd(rsq20);
416 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
417 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
418 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
420 /* Load parameters for j particles */
421 jq0 = _mm_load_sd(charge+jnrA+0);
422 vdwjidx0A = 2*vdwtype[jnrA+0];
424 fjx0 = _mm_setzero_pd();
425 fjy0 = _mm_setzero_pd();
426 fjz0 = _mm_setzero_pd();
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 if (gmx_mm_any_lt(rsq00,rcutoff2))
435 r00 = _mm_mul_pd(rsq00,rinv00);
437 /* Compute parameters for interactions between i and j atoms */
438 qq00 = _mm_mul_pd(iq0,jq0);
439 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
443 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
445 /* LENNARD-JONES DISPERSION/REPULSION */
447 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
448 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
449 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
450 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
451 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
453 d = _mm_sub_pd(r00,rswitch);
454 d = _mm_max_pd(d,_mm_setzero_pd());
455 d2 = _mm_mul_pd(d,d);
456 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)))))));
458 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
460 /* Evaluate switch function */
461 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
462 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
463 vvdw = _mm_mul_pd(vvdw,sw);
464 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velec = _mm_and_pd(velec,cutoff_mask);
468 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
469 velecsum = _mm_add_pd(velecsum,velec);
470 vvdw = _mm_and_pd(vvdw,cutoff_mask);
471 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
472 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
474 fscal = _mm_add_pd(felec,fvdw);
476 fscal = _mm_and_pd(fscal,cutoff_mask);
478 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
480 /* Calculate temporary vectorial force */
481 tx = _mm_mul_pd(fscal,dx00);
482 ty = _mm_mul_pd(fscal,dy00);
483 tz = _mm_mul_pd(fscal,dz00);
485 /* Update vectorial force */
486 fix0 = _mm_add_pd(fix0,tx);
487 fiy0 = _mm_add_pd(fiy0,ty);
488 fiz0 = _mm_add_pd(fiz0,tz);
490 fjx0 = _mm_add_pd(fjx0,tx);
491 fjy0 = _mm_add_pd(fjy0,ty);
492 fjz0 = _mm_add_pd(fjz0,tz);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 if (gmx_mm_any_lt(rsq10,rcutoff2))
503 /* Compute parameters for interactions between i and j atoms */
504 qq10 = _mm_mul_pd(iq1,jq0);
506 /* REACTION-FIELD ELECTROSTATICS */
507 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
508 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
510 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velec = _mm_and_pd(velec,cutoff_mask);
514 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
515 velecsum = _mm_add_pd(velecsum,velec);
519 fscal = _mm_and_pd(fscal,cutoff_mask);
521 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
523 /* Calculate temporary vectorial force */
524 tx = _mm_mul_pd(fscal,dx10);
525 ty = _mm_mul_pd(fscal,dy10);
526 tz = _mm_mul_pd(fscal,dz10);
528 /* Update vectorial force */
529 fix1 = _mm_add_pd(fix1,tx);
530 fiy1 = _mm_add_pd(fiy1,ty);
531 fiz1 = _mm_add_pd(fiz1,tz);
533 fjx0 = _mm_add_pd(fjx0,tx);
534 fjy0 = _mm_add_pd(fjy0,ty);
535 fjz0 = _mm_add_pd(fjz0,tz);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 if (gmx_mm_any_lt(rsq20,rcutoff2))
546 /* Compute parameters for interactions between i and j atoms */
547 qq20 = _mm_mul_pd(iq2,jq0);
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
551 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
553 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_and_pd(velec,cutoff_mask);
557 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_and_pd(fscal,cutoff_mask);
564 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
566 /* Calculate temporary vectorial force */
567 tx = _mm_mul_pd(fscal,dx20);
568 ty = _mm_mul_pd(fscal,dy20);
569 tz = _mm_mul_pd(fscal,dz20);
571 /* Update vectorial force */
572 fix2 = _mm_add_pd(fix2,tx);
573 fiy2 = _mm_add_pd(fiy2,ty);
574 fiz2 = _mm_add_pd(fiz2,tz);
576 fjx0 = _mm_add_pd(fjx0,tx);
577 fjy0 = _mm_add_pd(fjy0,ty);
578 fjz0 = _mm_add_pd(fjz0,tz);
582 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
584 /* Inner loop uses 145 flops */
587 /* End of innermost loop */
589 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
590 f+i_coord_offset,fshift+i_shift_offset);
593 /* Update potential energies */
594 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
595 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
597 /* Increment number of inner iterations */
598 inneriter += j_index_end - j_index_start;
600 /* Outer loop uses 20 flops */
603 /* Increment number of outer iterations */
606 /* Update outer/inner flops */
608 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
611 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_double
612 * Electrostatics interaction: ReactionField
613 * VdW interaction: LennardJones
614 * Geometry: Water3-Particle
615 * Calculate force/pot: Force
618 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_double
619 (t_nblist * gmx_restrict nlist,
620 rvec * gmx_restrict xx,
621 rvec * gmx_restrict ff,
622 t_forcerec * gmx_restrict fr,
623 t_mdatoms * gmx_restrict mdatoms,
624 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
625 t_nrnb * gmx_restrict nrnb)
627 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
628 * just 0 for non-waters.
629 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
630 * jnr indices corresponding to data put in the four positions in the SIMD register.
632 int i_shift_offset,i_coord_offset,outeriter,inneriter;
633 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
635 int j_coord_offsetA,j_coord_offsetB;
636 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
638 real *shiftvec,*fshift,*x,*f;
639 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
641 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
643 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
645 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
646 int vdwjidx0A,vdwjidx0B;
647 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
648 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
649 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
650 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
651 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
654 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
657 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
658 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
659 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
660 real rswitch_scalar,d_scalar;
661 __m128d dummy_mask,cutoff_mask;
662 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
663 __m128d one = _mm_set1_pd(1.0);
664 __m128d two = _mm_set1_pd(2.0);
670 jindex = nlist->jindex;
672 shiftidx = nlist->shift;
674 shiftvec = fr->shift_vec[0];
675 fshift = fr->fshift[0];
676 facel = _mm_set1_pd(fr->epsfac);
677 charge = mdatoms->chargeA;
678 krf = _mm_set1_pd(fr->ic->k_rf);
679 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
680 crf = _mm_set1_pd(fr->ic->c_rf);
681 nvdwtype = fr->ntype;
683 vdwtype = mdatoms->typeA;
685 /* Setup water-specific parameters */
686 inr = nlist->iinr[0];
687 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
688 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
689 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
690 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
692 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
693 rcutoff_scalar = fr->rcoulomb;
694 rcutoff = _mm_set1_pd(rcutoff_scalar);
695 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
697 rswitch_scalar = fr->rvdw_switch;
698 rswitch = _mm_set1_pd(rswitch_scalar);
699 /* Setup switch parameters */
700 d_scalar = rcutoff_scalar-rswitch_scalar;
701 d = _mm_set1_pd(d_scalar);
702 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
703 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
704 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
705 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
706 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
707 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
709 /* Avoid stupid compiler warnings */
717 /* Start outer loop over neighborlists */
718 for(iidx=0; iidx<nri; iidx++)
720 /* Load shift vector for this list */
721 i_shift_offset = DIM*shiftidx[iidx];
723 /* Load limits for loop over neighbors */
724 j_index_start = jindex[iidx];
725 j_index_end = jindex[iidx+1];
727 /* Get outer coordinate index */
729 i_coord_offset = DIM*inr;
731 /* Load i particle coords and add shift vector */
732 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
733 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
735 fix0 = _mm_setzero_pd();
736 fiy0 = _mm_setzero_pd();
737 fiz0 = _mm_setzero_pd();
738 fix1 = _mm_setzero_pd();
739 fiy1 = _mm_setzero_pd();
740 fiz1 = _mm_setzero_pd();
741 fix2 = _mm_setzero_pd();
742 fiy2 = _mm_setzero_pd();
743 fiz2 = _mm_setzero_pd();
745 /* Start inner kernel loop */
746 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
749 /* Get j neighbor index, and coordinate index */
752 j_coord_offsetA = DIM*jnrA;
753 j_coord_offsetB = DIM*jnrB;
755 /* load j atom coordinates */
756 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
759 /* Calculate displacement vector */
760 dx00 = _mm_sub_pd(ix0,jx0);
761 dy00 = _mm_sub_pd(iy0,jy0);
762 dz00 = _mm_sub_pd(iz0,jz0);
763 dx10 = _mm_sub_pd(ix1,jx0);
764 dy10 = _mm_sub_pd(iy1,jy0);
765 dz10 = _mm_sub_pd(iz1,jz0);
766 dx20 = _mm_sub_pd(ix2,jx0);
767 dy20 = _mm_sub_pd(iy2,jy0);
768 dz20 = _mm_sub_pd(iz2,jz0);
770 /* Calculate squared distance and things based on it */
771 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
772 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
773 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
775 rinv00 = gmx_mm_invsqrt_pd(rsq00);
776 rinv10 = gmx_mm_invsqrt_pd(rsq10);
777 rinv20 = gmx_mm_invsqrt_pd(rsq20);
779 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
780 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
781 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
783 /* Load parameters for j particles */
784 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
785 vdwjidx0A = 2*vdwtype[jnrA+0];
786 vdwjidx0B = 2*vdwtype[jnrB+0];
788 fjx0 = _mm_setzero_pd();
789 fjy0 = _mm_setzero_pd();
790 fjz0 = _mm_setzero_pd();
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
796 if (gmx_mm_any_lt(rsq00,rcutoff2))
799 r00 = _mm_mul_pd(rsq00,rinv00);
801 /* Compute parameters for interactions between i and j atoms */
802 qq00 = _mm_mul_pd(iq0,jq0);
803 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
804 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
806 /* REACTION-FIELD ELECTROSTATICS */
807 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
809 /* LENNARD-JONES DISPERSION/REPULSION */
811 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
812 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
813 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
814 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
815 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
817 d = _mm_sub_pd(r00,rswitch);
818 d = _mm_max_pd(d,_mm_setzero_pd());
819 d2 = _mm_mul_pd(d,d);
820 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)))))));
822 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
824 /* Evaluate switch function */
825 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
826 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
827 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
829 fscal = _mm_add_pd(felec,fvdw);
831 fscal = _mm_and_pd(fscal,cutoff_mask);
833 /* Calculate temporary vectorial force */
834 tx = _mm_mul_pd(fscal,dx00);
835 ty = _mm_mul_pd(fscal,dy00);
836 tz = _mm_mul_pd(fscal,dz00);
838 /* Update vectorial force */
839 fix0 = _mm_add_pd(fix0,tx);
840 fiy0 = _mm_add_pd(fiy0,ty);
841 fiz0 = _mm_add_pd(fiz0,tz);
843 fjx0 = _mm_add_pd(fjx0,tx);
844 fjy0 = _mm_add_pd(fjy0,ty);
845 fjz0 = _mm_add_pd(fjz0,tz);
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 if (gmx_mm_any_lt(rsq10,rcutoff2))
856 /* Compute parameters for interactions between i and j atoms */
857 qq10 = _mm_mul_pd(iq1,jq0);
859 /* REACTION-FIELD ELECTROSTATICS */
860 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
862 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
866 fscal = _mm_and_pd(fscal,cutoff_mask);
868 /* Calculate temporary vectorial force */
869 tx = _mm_mul_pd(fscal,dx10);
870 ty = _mm_mul_pd(fscal,dy10);
871 tz = _mm_mul_pd(fscal,dz10);
873 /* Update vectorial force */
874 fix1 = _mm_add_pd(fix1,tx);
875 fiy1 = _mm_add_pd(fiy1,ty);
876 fiz1 = _mm_add_pd(fiz1,tz);
878 fjx0 = _mm_add_pd(fjx0,tx);
879 fjy0 = _mm_add_pd(fjy0,ty);
880 fjz0 = _mm_add_pd(fjz0,tz);
884 /**************************
885 * CALCULATE INTERACTIONS *
886 **************************/
888 if (gmx_mm_any_lt(rsq20,rcutoff2))
891 /* Compute parameters for interactions between i and j atoms */
892 qq20 = _mm_mul_pd(iq2,jq0);
894 /* REACTION-FIELD ELECTROSTATICS */
895 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
897 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
901 fscal = _mm_and_pd(fscal,cutoff_mask);
903 /* Calculate temporary vectorial force */
904 tx = _mm_mul_pd(fscal,dx20);
905 ty = _mm_mul_pd(fscal,dy20);
906 tz = _mm_mul_pd(fscal,dz20);
908 /* Update vectorial force */
909 fix2 = _mm_add_pd(fix2,tx);
910 fiy2 = _mm_add_pd(fiy2,ty);
911 fiz2 = _mm_add_pd(fiz2,tz);
913 fjx0 = _mm_add_pd(fjx0,tx);
914 fjy0 = _mm_add_pd(fjy0,ty);
915 fjz0 = _mm_add_pd(fjz0,tz);
919 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
921 /* Inner loop uses 124 flops */
928 j_coord_offsetA = DIM*jnrA;
930 /* load j atom coordinates */
931 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
934 /* Calculate displacement vector */
935 dx00 = _mm_sub_pd(ix0,jx0);
936 dy00 = _mm_sub_pd(iy0,jy0);
937 dz00 = _mm_sub_pd(iz0,jz0);
938 dx10 = _mm_sub_pd(ix1,jx0);
939 dy10 = _mm_sub_pd(iy1,jy0);
940 dz10 = _mm_sub_pd(iz1,jz0);
941 dx20 = _mm_sub_pd(ix2,jx0);
942 dy20 = _mm_sub_pd(iy2,jy0);
943 dz20 = _mm_sub_pd(iz2,jz0);
945 /* Calculate squared distance and things based on it */
946 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
947 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
948 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
950 rinv00 = gmx_mm_invsqrt_pd(rsq00);
951 rinv10 = gmx_mm_invsqrt_pd(rsq10);
952 rinv20 = gmx_mm_invsqrt_pd(rsq20);
954 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
955 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
956 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
958 /* Load parameters for j particles */
959 jq0 = _mm_load_sd(charge+jnrA+0);
960 vdwjidx0A = 2*vdwtype[jnrA+0];
962 fjx0 = _mm_setzero_pd();
963 fjy0 = _mm_setzero_pd();
964 fjz0 = _mm_setzero_pd();
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 if (gmx_mm_any_lt(rsq00,rcutoff2))
973 r00 = _mm_mul_pd(rsq00,rinv00);
975 /* Compute parameters for interactions between i and j atoms */
976 qq00 = _mm_mul_pd(iq0,jq0);
977 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
979 /* REACTION-FIELD ELECTROSTATICS */
980 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
982 /* LENNARD-JONES DISPERSION/REPULSION */
984 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
985 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
986 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
987 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
988 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
990 d = _mm_sub_pd(r00,rswitch);
991 d = _mm_max_pd(d,_mm_setzero_pd());
992 d2 = _mm_mul_pd(d,d);
993 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)))))));
995 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
997 /* Evaluate switch function */
998 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
999 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1000 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1002 fscal = _mm_add_pd(felec,fvdw);
1004 fscal = _mm_and_pd(fscal,cutoff_mask);
1006 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1008 /* Calculate temporary vectorial force */
1009 tx = _mm_mul_pd(fscal,dx00);
1010 ty = _mm_mul_pd(fscal,dy00);
1011 tz = _mm_mul_pd(fscal,dz00);
1013 /* Update vectorial force */
1014 fix0 = _mm_add_pd(fix0,tx);
1015 fiy0 = _mm_add_pd(fiy0,ty);
1016 fiz0 = _mm_add_pd(fiz0,tz);
1018 fjx0 = _mm_add_pd(fjx0,tx);
1019 fjy0 = _mm_add_pd(fjy0,ty);
1020 fjz0 = _mm_add_pd(fjz0,tz);
1024 /**************************
1025 * CALCULATE INTERACTIONS *
1026 **************************/
1028 if (gmx_mm_any_lt(rsq10,rcutoff2))
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq10 = _mm_mul_pd(iq1,jq0);
1034 /* REACTION-FIELD ELECTROSTATICS */
1035 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1037 cutoff_mask = _mm_cmplt_pd(rsq10,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,dx10);
1047 ty = _mm_mul_pd(fscal,dy10);
1048 tz = _mm_mul_pd(fscal,dz10);
1050 /* Update vectorial force */
1051 fix1 = _mm_add_pd(fix1,tx);
1052 fiy1 = _mm_add_pd(fiy1,ty);
1053 fiz1 = _mm_add_pd(fiz1,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(rsq20,rcutoff2))
1068 /* Compute parameters for interactions between i and j atoms */
1069 qq20 = _mm_mul_pd(iq2,jq0);
1071 /* REACTION-FIELD ELECTROSTATICS */
1072 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1074 cutoff_mask = _mm_cmplt_pd(rsq20,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,dx20);
1084 ty = _mm_mul_pd(fscal,dy20);
1085 tz = _mm_mul_pd(fscal,dz20);
1087 /* Update vectorial force */
1088 fix2 = _mm_add_pd(fix2,tx);
1089 fiy2 = _mm_add_pd(fiy2,ty);
1090 fiz2 = _mm_add_pd(fiz2,tz);
1092 fjx0 = _mm_add_pd(fjx0,tx);
1093 fjy0 = _mm_add_pd(fjy0,ty);
1094 fjz0 = _mm_add_pd(fjz0,tz);
1098 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1100 /* Inner loop uses 124 flops */
1103 /* End of innermost loop */
1105 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1106 f+i_coord_offset,fshift+i_shift_offset);
1108 /* Increment number of inner iterations */
1109 inneriter += j_index_end - j_index_start;
1111 /* Outer loop uses 18 flops */
1114 /* Increment number of outer iterations */
1117 /* Update outer/inner flops */
1119 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*124);