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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
101 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
102 real rswitch_scalar,d_scalar;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_pd(fr->ic->k_rf);
121 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm_set1_pd(fr->ic->c_rf);
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
135 rcutoff_scalar = fr->rcoulomb;
136 rcutoff = _mm_set1_pd(rcutoff_scalar);
137 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
139 rswitch_scalar = fr->rvdw_switch;
140 rswitch = _mm_set1_pd(rswitch_scalar);
141 /* Setup switch parameters */
142 d_scalar = rcutoff_scalar-rswitch_scalar;
143 d = _mm_set1_pd(d_scalar);
144 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
145 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
146 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
147 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
148 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
149 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
151 /* Avoid stupid compiler warnings */
159 /* Start outer loop over neighborlists */
160 for(iidx=0; iidx<nri; iidx++)
162 /* Load shift vector for this list */
163 i_shift_offset = DIM*shiftidx[iidx];
165 /* Load limits for loop over neighbors */
166 j_index_start = jindex[iidx];
167 j_index_end = jindex[iidx+1];
169 /* Get outer coordinate index */
171 i_coord_offset = DIM*inr;
173 /* Load i particle coords and add shift vector */
174 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
175 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
177 fix0 = _mm_setzero_pd();
178 fiy0 = _mm_setzero_pd();
179 fiz0 = _mm_setzero_pd();
180 fix1 = _mm_setzero_pd();
181 fiy1 = _mm_setzero_pd();
182 fiz1 = _mm_setzero_pd();
183 fix2 = _mm_setzero_pd();
184 fiy2 = _mm_setzero_pd();
185 fiz2 = _mm_setzero_pd();
187 /* Reset potential sums */
188 velecsum = _mm_setzero_pd();
189 vvdwsum = _mm_setzero_pd();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
195 /* Get j neighbor index, and coordinate index */
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
201 /* load j atom coordinates */
202 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_pd(ix0,jx0);
207 dy00 = _mm_sub_pd(iy0,jy0);
208 dz00 = _mm_sub_pd(iz0,jz0);
209 dx10 = _mm_sub_pd(ix1,jx0);
210 dy10 = _mm_sub_pd(iy1,jy0);
211 dz10 = _mm_sub_pd(iz1,jz0);
212 dx20 = _mm_sub_pd(ix2,jx0);
213 dy20 = _mm_sub_pd(iy2,jy0);
214 dz20 = _mm_sub_pd(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
218 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
219 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
221 rinv00 = gmx_mm_invsqrt_pd(rsq00);
222 rinv10 = gmx_mm_invsqrt_pd(rsq10);
223 rinv20 = gmx_mm_invsqrt_pd(rsq20);
225 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
226 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
227 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
229 /* Load parameters for j particles */
230 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
231 vdwjidx0A = 2*vdwtype[jnrA+0];
232 vdwjidx0B = 2*vdwtype[jnrB+0];
234 fjx0 = _mm_setzero_pd();
235 fjy0 = _mm_setzero_pd();
236 fjz0 = _mm_setzero_pd();
238 /**************************
239 * CALCULATE INTERACTIONS *
240 **************************/
242 if (gmx_mm_any_lt(rsq00,rcutoff2))
245 r00 = _mm_mul_pd(rsq00,rinv00);
247 /* Compute parameters for interactions between i and j atoms */
248 qq00 = _mm_mul_pd(iq0,jq0);
249 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
250 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
252 /* REACTION-FIELD ELECTROSTATICS */
253 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
254 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
256 /* LENNARD-JONES DISPERSION/REPULSION */
258 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
259 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
260 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
261 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
262 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
264 d = _mm_sub_pd(r00,rswitch);
265 d = _mm_max_pd(d,_mm_setzero_pd());
266 d2 = _mm_mul_pd(d,d);
267 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)))))));
269 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
271 /* Evaluate switch function */
272 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
273 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
274 vvdw = _mm_mul_pd(vvdw,sw);
275 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velec = _mm_and_pd(velec,cutoff_mask);
279 velecsum = _mm_add_pd(velecsum,velec);
280 vvdw = _mm_and_pd(vvdw,cutoff_mask);
281 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
283 fscal = _mm_add_pd(felec,fvdw);
285 fscal = _mm_and_pd(fscal,cutoff_mask);
287 /* Calculate temporary vectorial force */
288 tx = _mm_mul_pd(fscal,dx00);
289 ty = _mm_mul_pd(fscal,dy00);
290 tz = _mm_mul_pd(fscal,dz00);
292 /* Update vectorial force */
293 fix0 = _mm_add_pd(fix0,tx);
294 fiy0 = _mm_add_pd(fiy0,ty);
295 fiz0 = _mm_add_pd(fiz0,tz);
297 fjx0 = _mm_add_pd(fjx0,tx);
298 fjy0 = _mm_add_pd(fjy0,ty);
299 fjz0 = _mm_add_pd(fjz0,tz);
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 if (gmx_mm_any_lt(rsq10,rcutoff2))
310 /* Compute parameters for interactions between i and j atoms */
311 qq10 = _mm_mul_pd(iq1,jq0);
313 /* REACTION-FIELD ELECTROSTATICS */
314 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
315 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
317 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velec = _mm_and_pd(velec,cutoff_mask);
321 velecsum = _mm_add_pd(velecsum,velec);
325 fscal = _mm_and_pd(fscal,cutoff_mask);
327 /* Calculate temporary vectorial force */
328 tx = _mm_mul_pd(fscal,dx10);
329 ty = _mm_mul_pd(fscal,dy10);
330 tz = _mm_mul_pd(fscal,dz10);
332 /* Update vectorial force */
333 fix1 = _mm_add_pd(fix1,tx);
334 fiy1 = _mm_add_pd(fiy1,ty);
335 fiz1 = _mm_add_pd(fiz1,tz);
337 fjx0 = _mm_add_pd(fjx0,tx);
338 fjy0 = _mm_add_pd(fjy0,ty);
339 fjz0 = _mm_add_pd(fjz0,tz);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 if (gmx_mm_any_lt(rsq20,rcutoff2))
350 /* Compute parameters for interactions between i and j atoms */
351 qq20 = _mm_mul_pd(iq2,jq0);
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
355 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
357 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_and_pd(velec,cutoff_mask);
361 velecsum = _mm_add_pd(velecsum,velec);
365 fscal = _mm_and_pd(fscal,cutoff_mask);
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_pd(fscal,dx20);
369 ty = _mm_mul_pd(fscal,dy20);
370 tz = _mm_mul_pd(fscal,dz20);
372 /* Update vectorial force */
373 fix2 = _mm_add_pd(fix2,tx);
374 fiy2 = _mm_add_pd(fiy2,ty);
375 fiz2 = _mm_add_pd(fiz2,tz);
377 fjx0 = _mm_add_pd(fjx0,tx);
378 fjy0 = _mm_add_pd(fjy0,ty);
379 fjz0 = _mm_add_pd(fjz0,tz);
383 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
385 /* Inner loop uses 145 flops */
392 j_coord_offsetA = DIM*jnrA;
394 /* load j atom coordinates */
395 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
398 /* Calculate displacement vector */
399 dx00 = _mm_sub_pd(ix0,jx0);
400 dy00 = _mm_sub_pd(iy0,jy0);
401 dz00 = _mm_sub_pd(iz0,jz0);
402 dx10 = _mm_sub_pd(ix1,jx0);
403 dy10 = _mm_sub_pd(iy1,jy0);
404 dz10 = _mm_sub_pd(iz1,jz0);
405 dx20 = _mm_sub_pd(ix2,jx0);
406 dy20 = _mm_sub_pd(iy2,jy0);
407 dz20 = _mm_sub_pd(iz2,jz0);
409 /* Calculate squared distance and things based on it */
410 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
411 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
412 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
414 rinv00 = gmx_mm_invsqrt_pd(rsq00);
415 rinv10 = gmx_mm_invsqrt_pd(rsq10);
416 rinv20 = gmx_mm_invsqrt_pd(rsq20);
418 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
419 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
420 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
422 /* Load parameters for j particles */
423 jq0 = _mm_load_sd(charge+jnrA+0);
424 vdwjidx0A = 2*vdwtype[jnrA+0];
426 fjx0 = _mm_setzero_pd();
427 fjy0 = _mm_setzero_pd();
428 fjz0 = _mm_setzero_pd();
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 if (gmx_mm_any_lt(rsq00,rcutoff2))
437 r00 = _mm_mul_pd(rsq00,rinv00);
439 /* Compute parameters for interactions between i and j atoms */
440 qq00 = _mm_mul_pd(iq0,jq0);
441 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
443 /* REACTION-FIELD ELECTROSTATICS */
444 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
445 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
447 /* LENNARD-JONES DISPERSION/REPULSION */
449 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
450 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
451 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
452 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
453 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
455 d = _mm_sub_pd(r00,rswitch);
456 d = _mm_max_pd(d,_mm_setzero_pd());
457 d2 = _mm_mul_pd(d,d);
458 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)))))));
460 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
462 /* Evaluate switch function */
463 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
464 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
465 vvdw = _mm_mul_pd(vvdw,sw);
466 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velec = _mm_and_pd(velec,cutoff_mask);
470 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
471 velecsum = _mm_add_pd(velecsum,velec);
472 vvdw = _mm_and_pd(vvdw,cutoff_mask);
473 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
474 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
476 fscal = _mm_add_pd(felec,fvdw);
478 fscal = _mm_and_pd(fscal,cutoff_mask);
480 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
482 /* Calculate temporary vectorial force */
483 tx = _mm_mul_pd(fscal,dx00);
484 ty = _mm_mul_pd(fscal,dy00);
485 tz = _mm_mul_pd(fscal,dz00);
487 /* Update vectorial force */
488 fix0 = _mm_add_pd(fix0,tx);
489 fiy0 = _mm_add_pd(fiy0,ty);
490 fiz0 = _mm_add_pd(fiz0,tz);
492 fjx0 = _mm_add_pd(fjx0,tx);
493 fjy0 = _mm_add_pd(fjy0,ty);
494 fjz0 = _mm_add_pd(fjz0,tz);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 if (gmx_mm_any_lt(rsq10,rcutoff2))
505 /* Compute parameters for interactions between i and j atoms */
506 qq10 = _mm_mul_pd(iq1,jq0);
508 /* REACTION-FIELD ELECTROSTATICS */
509 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
510 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
512 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velec = _mm_and_pd(velec,cutoff_mask);
516 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
517 velecsum = _mm_add_pd(velecsum,velec);
521 fscal = _mm_and_pd(fscal,cutoff_mask);
523 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
525 /* Calculate temporary vectorial force */
526 tx = _mm_mul_pd(fscal,dx10);
527 ty = _mm_mul_pd(fscal,dy10);
528 tz = _mm_mul_pd(fscal,dz10);
530 /* Update vectorial force */
531 fix1 = _mm_add_pd(fix1,tx);
532 fiy1 = _mm_add_pd(fiy1,ty);
533 fiz1 = _mm_add_pd(fiz1,tz);
535 fjx0 = _mm_add_pd(fjx0,tx);
536 fjy0 = _mm_add_pd(fjy0,ty);
537 fjz0 = _mm_add_pd(fjz0,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 if (gmx_mm_any_lt(rsq20,rcutoff2))
548 /* Compute parameters for interactions between i and j atoms */
549 qq20 = _mm_mul_pd(iq2,jq0);
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
553 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
555 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_pd(velec,cutoff_mask);
559 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
560 velecsum = _mm_add_pd(velecsum,velec);
564 fscal = _mm_and_pd(fscal,cutoff_mask);
566 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
568 /* Calculate temporary vectorial force */
569 tx = _mm_mul_pd(fscal,dx20);
570 ty = _mm_mul_pd(fscal,dy20);
571 tz = _mm_mul_pd(fscal,dz20);
573 /* Update vectorial force */
574 fix2 = _mm_add_pd(fix2,tx);
575 fiy2 = _mm_add_pd(fiy2,ty);
576 fiz2 = _mm_add_pd(fiz2,tz);
578 fjx0 = _mm_add_pd(fjx0,tx);
579 fjy0 = _mm_add_pd(fjy0,ty);
580 fjz0 = _mm_add_pd(fjz0,tz);
584 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
586 /* Inner loop uses 145 flops */
589 /* End of innermost loop */
591 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
592 f+i_coord_offset,fshift+i_shift_offset);
595 /* Update potential energies */
596 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
597 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
599 /* Increment number of inner iterations */
600 inneriter += j_index_end - j_index_start;
602 /* Outer loop uses 20 flops */
605 /* Increment number of outer iterations */
608 /* Update outer/inner flops */
610 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
613 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_double
614 * Electrostatics interaction: ReactionField
615 * VdW interaction: LennardJones
616 * Geometry: Water3-Particle
617 * Calculate force/pot: Force
620 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_double
621 (t_nblist * gmx_restrict nlist,
622 rvec * gmx_restrict xx,
623 rvec * gmx_restrict ff,
624 t_forcerec * gmx_restrict fr,
625 t_mdatoms * gmx_restrict mdatoms,
626 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
627 t_nrnb * gmx_restrict nrnb)
629 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
630 * just 0 for non-waters.
631 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
632 * jnr indices corresponding to data put in the four positions in the SIMD register.
634 int i_shift_offset,i_coord_offset,outeriter,inneriter;
635 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
637 int j_coord_offsetA,j_coord_offsetB;
638 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
640 real *shiftvec,*fshift,*x,*f;
641 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
643 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
645 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
647 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
648 int vdwjidx0A,vdwjidx0B;
649 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
650 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
651 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
652 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
653 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
656 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
659 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
660 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
661 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
662 real rswitch_scalar,d_scalar;
663 __m128d dummy_mask,cutoff_mask;
664 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
665 __m128d one = _mm_set1_pd(1.0);
666 __m128d two = _mm_set1_pd(2.0);
672 jindex = nlist->jindex;
674 shiftidx = nlist->shift;
676 shiftvec = fr->shift_vec[0];
677 fshift = fr->fshift[0];
678 facel = _mm_set1_pd(fr->epsfac);
679 charge = mdatoms->chargeA;
680 krf = _mm_set1_pd(fr->ic->k_rf);
681 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
682 crf = _mm_set1_pd(fr->ic->c_rf);
683 nvdwtype = fr->ntype;
685 vdwtype = mdatoms->typeA;
687 /* Setup water-specific parameters */
688 inr = nlist->iinr[0];
689 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
690 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
691 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
692 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
694 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
695 rcutoff_scalar = fr->rcoulomb;
696 rcutoff = _mm_set1_pd(rcutoff_scalar);
697 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
699 rswitch_scalar = fr->rvdw_switch;
700 rswitch = _mm_set1_pd(rswitch_scalar);
701 /* Setup switch parameters */
702 d_scalar = rcutoff_scalar-rswitch_scalar;
703 d = _mm_set1_pd(d_scalar);
704 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
705 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
706 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
707 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
708 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
709 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
711 /* Avoid stupid compiler warnings */
719 /* Start outer loop over neighborlists */
720 for(iidx=0; iidx<nri; iidx++)
722 /* Load shift vector for this list */
723 i_shift_offset = DIM*shiftidx[iidx];
725 /* Load limits for loop over neighbors */
726 j_index_start = jindex[iidx];
727 j_index_end = jindex[iidx+1];
729 /* Get outer coordinate index */
731 i_coord_offset = DIM*inr;
733 /* Load i particle coords and add shift vector */
734 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
735 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
737 fix0 = _mm_setzero_pd();
738 fiy0 = _mm_setzero_pd();
739 fiz0 = _mm_setzero_pd();
740 fix1 = _mm_setzero_pd();
741 fiy1 = _mm_setzero_pd();
742 fiz1 = _mm_setzero_pd();
743 fix2 = _mm_setzero_pd();
744 fiy2 = _mm_setzero_pd();
745 fiz2 = _mm_setzero_pd();
747 /* Start inner kernel loop */
748 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
751 /* Get j neighbor index, and coordinate index */
754 j_coord_offsetA = DIM*jnrA;
755 j_coord_offsetB = DIM*jnrB;
757 /* load j atom coordinates */
758 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
761 /* Calculate displacement vector */
762 dx00 = _mm_sub_pd(ix0,jx0);
763 dy00 = _mm_sub_pd(iy0,jy0);
764 dz00 = _mm_sub_pd(iz0,jz0);
765 dx10 = _mm_sub_pd(ix1,jx0);
766 dy10 = _mm_sub_pd(iy1,jy0);
767 dz10 = _mm_sub_pd(iz1,jz0);
768 dx20 = _mm_sub_pd(ix2,jx0);
769 dy20 = _mm_sub_pd(iy2,jy0);
770 dz20 = _mm_sub_pd(iz2,jz0);
772 /* Calculate squared distance and things based on it */
773 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
774 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
775 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
777 rinv00 = gmx_mm_invsqrt_pd(rsq00);
778 rinv10 = gmx_mm_invsqrt_pd(rsq10);
779 rinv20 = gmx_mm_invsqrt_pd(rsq20);
781 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
782 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
783 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
785 /* Load parameters for j particles */
786 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
787 vdwjidx0A = 2*vdwtype[jnrA+0];
788 vdwjidx0B = 2*vdwtype[jnrB+0];
790 fjx0 = _mm_setzero_pd();
791 fjy0 = _mm_setzero_pd();
792 fjz0 = _mm_setzero_pd();
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 if (gmx_mm_any_lt(rsq00,rcutoff2))
801 r00 = _mm_mul_pd(rsq00,rinv00);
803 /* Compute parameters for interactions between i and j atoms */
804 qq00 = _mm_mul_pd(iq0,jq0);
805 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
806 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
808 /* REACTION-FIELD ELECTROSTATICS */
809 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
811 /* LENNARD-JONES DISPERSION/REPULSION */
813 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
814 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
815 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
816 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
817 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
819 d = _mm_sub_pd(r00,rswitch);
820 d = _mm_max_pd(d,_mm_setzero_pd());
821 d2 = _mm_mul_pd(d,d);
822 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)))))));
824 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
826 /* Evaluate switch function */
827 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
828 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
829 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
831 fscal = _mm_add_pd(felec,fvdw);
833 fscal = _mm_and_pd(fscal,cutoff_mask);
835 /* Calculate temporary vectorial force */
836 tx = _mm_mul_pd(fscal,dx00);
837 ty = _mm_mul_pd(fscal,dy00);
838 tz = _mm_mul_pd(fscal,dz00);
840 /* Update vectorial force */
841 fix0 = _mm_add_pd(fix0,tx);
842 fiy0 = _mm_add_pd(fiy0,ty);
843 fiz0 = _mm_add_pd(fiz0,tz);
845 fjx0 = _mm_add_pd(fjx0,tx);
846 fjy0 = _mm_add_pd(fjy0,ty);
847 fjz0 = _mm_add_pd(fjz0,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 if (gmx_mm_any_lt(rsq10,rcutoff2))
858 /* Compute parameters for interactions between i and j atoms */
859 qq10 = _mm_mul_pd(iq1,jq0);
861 /* REACTION-FIELD ELECTROSTATICS */
862 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
864 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
868 fscal = _mm_and_pd(fscal,cutoff_mask);
870 /* Calculate temporary vectorial force */
871 tx = _mm_mul_pd(fscal,dx10);
872 ty = _mm_mul_pd(fscal,dy10);
873 tz = _mm_mul_pd(fscal,dz10);
875 /* Update vectorial force */
876 fix1 = _mm_add_pd(fix1,tx);
877 fiy1 = _mm_add_pd(fiy1,ty);
878 fiz1 = _mm_add_pd(fiz1,tz);
880 fjx0 = _mm_add_pd(fjx0,tx);
881 fjy0 = _mm_add_pd(fjy0,ty);
882 fjz0 = _mm_add_pd(fjz0,tz);
886 /**************************
887 * CALCULATE INTERACTIONS *
888 **************************/
890 if (gmx_mm_any_lt(rsq20,rcutoff2))
893 /* Compute parameters for interactions between i and j atoms */
894 qq20 = _mm_mul_pd(iq2,jq0);
896 /* REACTION-FIELD ELECTROSTATICS */
897 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
899 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
903 fscal = _mm_and_pd(fscal,cutoff_mask);
905 /* Calculate temporary vectorial force */
906 tx = _mm_mul_pd(fscal,dx20);
907 ty = _mm_mul_pd(fscal,dy20);
908 tz = _mm_mul_pd(fscal,dz20);
910 /* Update vectorial force */
911 fix2 = _mm_add_pd(fix2,tx);
912 fiy2 = _mm_add_pd(fiy2,ty);
913 fiz2 = _mm_add_pd(fiz2,tz);
915 fjx0 = _mm_add_pd(fjx0,tx);
916 fjy0 = _mm_add_pd(fjy0,ty);
917 fjz0 = _mm_add_pd(fjz0,tz);
921 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
923 /* Inner loop uses 124 flops */
930 j_coord_offsetA = DIM*jnrA;
932 /* load j atom coordinates */
933 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
936 /* Calculate displacement vector */
937 dx00 = _mm_sub_pd(ix0,jx0);
938 dy00 = _mm_sub_pd(iy0,jy0);
939 dz00 = _mm_sub_pd(iz0,jz0);
940 dx10 = _mm_sub_pd(ix1,jx0);
941 dy10 = _mm_sub_pd(iy1,jy0);
942 dz10 = _mm_sub_pd(iz1,jz0);
943 dx20 = _mm_sub_pd(ix2,jx0);
944 dy20 = _mm_sub_pd(iy2,jy0);
945 dz20 = _mm_sub_pd(iz2,jz0);
947 /* Calculate squared distance and things based on it */
948 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
949 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
950 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
952 rinv00 = gmx_mm_invsqrt_pd(rsq00);
953 rinv10 = gmx_mm_invsqrt_pd(rsq10);
954 rinv20 = gmx_mm_invsqrt_pd(rsq20);
956 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
957 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
958 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
960 /* Load parameters for j particles */
961 jq0 = _mm_load_sd(charge+jnrA+0);
962 vdwjidx0A = 2*vdwtype[jnrA+0];
964 fjx0 = _mm_setzero_pd();
965 fjy0 = _mm_setzero_pd();
966 fjz0 = _mm_setzero_pd();
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 if (gmx_mm_any_lt(rsq00,rcutoff2))
975 r00 = _mm_mul_pd(rsq00,rinv00);
977 /* Compute parameters for interactions between i and j atoms */
978 qq00 = _mm_mul_pd(iq0,jq0);
979 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
981 /* REACTION-FIELD ELECTROSTATICS */
982 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
984 /* LENNARD-JONES DISPERSION/REPULSION */
986 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
987 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
988 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
989 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
990 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
992 d = _mm_sub_pd(r00,rswitch);
993 d = _mm_max_pd(d,_mm_setzero_pd());
994 d2 = _mm_mul_pd(d,d);
995 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)))))));
997 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
999 /* Evaluate switch function */
1000 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1001 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1002 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1004 fscal = _mm_add_pd(felec,fvdw);
1006 fscal = _mm_and_pd(fscal,cutoff_mask);
1008 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1010 /* Calculate temporary vectorial force */
1011 tx = _mm_mul_pd(fscal,dx00);
1012 ty = _mm_mul_pd(fscal,dy00);
1013 tz = _mm_mul_pd(fscal,dz00);
1015 /* Update vectorial force */
1016 fix0 = _mm_add_pd(fix0,tx);
1017 fiy0 = _mm_add_pd(fiy0,ty);
1018 fiz0 = _mm_add_pd(fiz0,tz);
1020 fjx0 = _mm_add_pd(fjx0,tx);
1021 fjy0 = _mm_add_pd(fjy0,ty);
1022 fjz0 = _mm_add_pd(fjz0,tz);
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 if (gmx_mm_any_lt(rsq10,rcutoff2))
1033 /* Compute parameters for interactions between i and j atoms */
1034 qq10 = _mm_mul_pd(iq1,jq0);
1036 /* REACTION-FIELD ELECTROSTATICS */
1037 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1039 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1043 fscal = _mm_and_pd(fscal,cutoff_mask);
1045 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1047 /* Calculate temporary vectorial force */
1048 tx = _mm_mul_pd(fscal,dx10);
1049 ty = _mm_mul_pd(fscal,dy10);
1050 tz = _mm_mul_pd(fscal,dz10);
1052 /* Update vectorial force */
1053 fix1 = _mm_add_pd(fix1,tx);
1054 fiy1 = _mm_add_pd(fiy1,ty);
1055 fiz1 = _mm_add_pd(fiz1,tz);
1057 fjx0 = _mm_add_pd(fjx0,tx);
1058 fjy0 = _mm_add_pd(fjy0,ty);
1059 fjz0 = _mm_add_pd(fjz0,tz);
1063 /**************************
1064 * CALCULATE INTERACTIONS *
1065 **************************/
1067 if (gmx_mm_any_lt(rsq20,rcutoff2))
1070 /* Compute parameters for interactions between i and j atoms */
1071 qq20 = _mm_mul_pd(iq2,jq0);
1073 /* REACTION-FIELD ELECTROSTATICS */
1074 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1076 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1080 fscal = _mm_and_pd(fscal,cutoff_mask);
1082 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1084 /* Calculate temporary vectorial force */
1085 tx = _mm_mul_pd(fscal,dx20);
1086 ty = _mm_mul_pd(fscal,dy20);
1087 tz = _mm_mul_pd(fscal,dz20);
1089 /* Update vectorial force */
1090 fix2 = _mm_add_pd(fix2,tx);
1091 fiy2 = _mm_add_pd(fiy2,ty);
1092 fiz2 = _mm_add_pd(fiz2,tz);
1094 fjx0 = _mm_add_pd(fjx0,tx);
1095 fjy0 = _mm_add_pd(fjy0,ty);
1096 fjz0 = _mm_add_pd(fjz0,tz);
1100 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1102 /* Inner loop uses 124 flops */
1105 /* End of innermost loop */
1107 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1108 f+i_coord_offset,fshift+i_shift_offset);
1110 /* Increment number of inner iterations */
1111 inneriter += j_index_end - j_index_start;
1113 /* Outer loop uses 18 flops */
1116 /* Increment number of outer iterations */
1119 /* Update outer/inner flops */
1121 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*124);