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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse4_1_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse4_1_single
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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
102 __m128 dummy_mask,cutoff_mask;
103 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
104 __m128 one = _mm_set1_ps(1.0);
105 __m128 two = _mm_set1_ps(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_ps(fr->epsfac);
118 charge = mdatoms->chargeA;
119 krf = _mm_set1_ps(fr->ic->k_rf);
120 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
121 crf = _mm_set1_ps(fr->ic->c_rf);
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
134 rcutoff_scalar = fr->rcoulomb;
135 rcutoff = _mm_set1_ps(rcutoff_scalar);
136 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
138 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
139 rvdw = _mm_set1_ps(fr->rvdw);
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = 0;
151 for(iidx=0;iidx<4*DIM;iidx++)
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
174 fix0 = _mm_setzero_ps();
175 fiy0 = _mm_setzero_ps();
176 fiz0 = _mm_setzero_ps();
177 fix1 = _mm_setzero_ps();
178 fiy1 = _mm_setzero_ps();
179 fiz1 = _mm_setzero_ps();
180 fix2 = _mm_setzero_ps();
181 fiy2 = _mm_setzero_ps();
182 fiz2 = _mm_setzero_ps();
184 /* Reset potential sums */
185 velecsum = _mm_setzero_ps();
186 vvdwsum = _mm_setzero_ps();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
192 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199 j_coord_offsetC = DIM*jnrC;
200 j_coord_offsetD = DIM*jnrD;
202 /* load j atom coordinates */
203 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
204 x+j_coord_offsetC,x+j_coord_offsetD,
207 /* Calculate displacement vector */
208 dx00 = _mm_sub_ps(ix0,jx0);
209 dy00 = _mm_sub_ps(iy0,jy0);
210 dz00 = _mm_sub_ps(iz0,jz0);
211 dx10 = _mm_sub_ps(ix1,jx0);
212 dy10 = _mm_sub_ps(iy1,jy0);
213 dz10 = _mm_sub_ps(iz1,jz0);
214 dx20 = _mm_sub_ps(ix2,jx0);
215 dy20 = _mm_sub_ps(iy2,jy0);
216 dz20 = _mm_sub_ps(iz2,jz0);
218 /* Calculate squared distance and things based on it */
219 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
220 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
221 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
223 rinv00 = gmx_mm_invsqrt_ps(rsq00);
224 rinv10 = gmx_mm_invsqrt_ps(rsq10);
225 rinv20 = gmx_mm_invsqrt_ps(rsq20);
227 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
228 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
229 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
231 /* Load parameters for j particles */
232 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
233 charge+jnrC+0,charge+jnrD+0);
234 vdwjidx0A = 2*vdwtype[jnrA+0];
235 vdwjidx0B = 2*vdwtype[jnrB+0];
236 vdwjidx0C = 2*vdwtype[jnrC+0];
237 vdwjidx0D = 2*vdwtype[jnrD+0];
239 fjx0 = _mm_setzero_ps();
240 fjy0 = _mm_setzero_ps();
241 fjz0 = _mm_setzero_ps();
243 /**************************
244 * CALCULATE INTERACTIONS *
245 **************************/
247 if (gmx_mm_any_lt(rsq00,rcutoff2))
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm_mul_ps(iq0,jq0);
252 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
253 vdwparam+vdwioffset0+vdwjidx0B,
254 vdwparam+vdwioffset0+vdwjidx0C,
255 vdwparam+vdwioffset0+vdwjidx0D,
258 /* REACTION-FIELD ELECTROSTATICS */
259 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
260 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
262 /* LENNARD-JONES DISPERSION/REPULSION */
264 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
265 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
266 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
267 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
268 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
269 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
271 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 velec = _mm_and_ps(velec,cutoff_mask);
275 velecsum = _mm_add_ps(velecsum,velec);
276 vvdw = _mm_and_ps(vvdw,cutoff_mask);
277 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
279 fscal = _mm_add_ps(felec,fvdw);
281 fscal = _mm_and_ps(fscal,cutoff_mask);
283 /* Calculate temporary vectorial force */
284 tx = _mm_mul_ps(fscal,dx00);
285 ty = _mm_mul_ps(fscal,dy00);
286 tz = _mm_mul_ps(fscal,dz00);
288 /* Update vectorial force */
289 fix0 = _mm_add_ps(fix0,tx);
290 fiy0 = _mm_add_ps(fiy0,ty);
291 fiz0 = _mm_add_ps(fiz0,tz);
293 fjx0 = _mm_add_ps(fjx0,tx);
294 fjy0 = _mm_add_ps(fjy0,ty);
295 fjz0 = _mm_add_ps(fjz0,tz);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 if (gmx_mm_any_lt(rsq10,rcutoff2))
306 /* Compute parameters for interactions between i and j atoms */
307 qq10 = _mm_mul_ps(iq1,jq0);
309 /* REACTION-FIELD ELECTROSTATICS */
310 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
311 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
313 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velec = _mm_and_ps(velec,cutoff_mask);
317 velecsum = _mm_add_ps(velecsum,velec);
321 fscal = _mm_and_ps(fscal,cutoff_mask);
323 /* Calculate temporary vectorial force */
324 tx = _mm_mul_ps(fscal,dx10);
325 ty = _mm_mul_ps(fscal,dy10);
326 tz = _mm_mul_ps(fscal,dz10);
328 /* Update vectorial force */
329 fix1 = _mm_add_ps(fix1,tx);
330 fiy1 = _mm_add_ps(fiy1,ty);
331 fiz1 = _mm_add_ps(fiz1,tz);
333 fjx0 = _mm_add_ps(fjx0,tx);
334 fjy0 = _mm_add_ps(fjy0,ty);
335 fjz0 = _mm_add_ps(fjz0,tz);
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 if (gmx_mm_any_lt(rsq20,rcutoff2))
346 /* Compute parameters for interactions between i and j atoms */
347 qq20 = _mm_mul_ps(iq2,jq0);
349 /* REACTION-FIELD ELECTROSTATICS */
350 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
351 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
353 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velec = _mm_and_ps(velec,cutoff_mask);
357 velecsum = _mm_add_ps(velecsum,velec);
361 fscal = _mm_and_ps(fscal,cutoff_mask);
363 /* Calculate temporary vectorial force */
364 tx = _mm_mul_ps(fscal,dx20);
365 ty = _mm_mul_ps(fscal,dy20);
366 tz = _mm_mul_ps(fscal,dz20);
368 /* Update vectorial force */
369 fix2 = _mm_add_ps(fix2,tx);
370 fiy2 = _mm_add_ps(fiy2,ty);
371 fiz2 = _mm_add_ps(fiz2,tz);
373 fjx0 = _mm_add_ps(fjx0,tx);
374 fjy0 = _mm_add_ps(fjy0,ty);
375 fjz0 = _mm_add_ps(fjz0,tz);
379 fjptrA = f+j_coord_offsetA;
380 fjptrB = f+j_coord_offsetB;
381 fjptrC = f+j_coord_offsetC;
382 fjptrD = f+j_coord_offsetD;
384 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
386 /* Inner loop uses 126 flops */
392 /* Get j neighbor index, and coordinate index */
393 jnrlistA = jjnr[jidx];
394 jnrlistB = jjnr[jidx+1];
395 jnrlistC = jjnr[jidx+2];
396 jnrlistD = jjnr[jidx+3];
397 /* Sign of each element will be negative for non-real atoms.
398 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
399 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
401 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
402 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
403 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
404 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
405 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
406 j_coord_offsetA = DIM*jnrA;
407 j_coord_offsetB = DIM*jnrB;
408 j_coord_offsetC = DIM*jnrC;
409 j_coord_offsetD = DIM*jnrD;
411 /* load j atom coordinates */
412 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
413 x+j_coord_offsetC,x+j_coord_offsetD,
416 /* Calculate displacement vector */
417 dx00 = _mm_sub_ps(ix0,jx0);
418 dy00 = _mm_sub_ps(iy0,jy0);
419 dz00 = _mm_sub_ps(iz0,jz0);
420 dx10 = _mm_sub_ps(ix1,jx0);
421 dy10 = _mm_sub_ps(iy1,jy0);
422 dz10 = _mm_sub_ps(iz1,jz0);
423 dx20 = _mm_sub_ps(ix2,jx0);
424 dy20 = _mm_sub_ps(iy2,jy0);
425 dz20 = _mm_sub_ps(iz2,jz0);
427 /* Calculate squared distance and things based on it */
428 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
429 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
430 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
432 rinv00 = gmx_mm_invsqrt_ps(rsq00);
433 rinv10 = gmx_mm_invsqrt_ps(rsq10);
434 rinv20 = gmx_mm_invsqrt_ps(rsq20);
436 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
437 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
438 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
440 /* Load parameters for j particles */
441 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
442 charge+jnrC+0,charge+jnrD+0);
443 vdwjidx0A = 2*vdwtype[jnrA+0];
444 vdwjidx0B = 2*vdwtype[jnrB+0];
445 vdwjidx0C = 2*vdwtype[jnrC+0];
446 vdwjidx0D = 2*vdwtype[jnrD+0];
448 fjx0 = _mm_setzero_ps();
449 fjy0 = _mm_setzero_ps();
450 fjz0 = _mm_setzero_ps();
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 if (gmx_mm_any_lt(rsq00,rcutoff2))
459 /* Compute parameters for interactions between i and j atoms */
460 qq00 = _mm_mul_ps(iq0,jq0);
461 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
462 vdwparam+vdwioffset0+vdwjidx0B,
463 vdwparam+vdwioffset0+vdwjidx0C,
464 vdwparam+vdwioffset0+vdwjidx0D,
467 /* REACTION-FIELD ELECTROSTATICS */
468 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
469 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
471 /* LENNARD-JONES DISPERSION/REPULSION */
473 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
474 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
475 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
476 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
477 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
478 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
480 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velec = _mm_and_ps(velec,cutoff_mask);
484 velec = _mm_andnot_ps(dummy_mask,velec);
485 velecsum = _mm_add_ps(velecsum,velec);
486 vvdw = _mm_and_ps(vvdw,cutoff_mask);
487 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
488 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
490 fscal = _mm_add_ps(felec,fvdw);
492 fscal = _mm_and_ps(fscal,cutoff_mask);
494 fscal = _mm_andnot_ps(dummy_mask,fscal);
496 /* Calculate temporary vectorial force */
497 tx = _mm_mul_ps(fscal,dx00);
498 ty = _mm_mul_ps(fscal,dy00);
499 tz = _mm_mul_ps(fscal,dz00);
501 /* Update vectorial force */
502 fix0 = _mm_add_ps(fix0,tx);
503 fiy0 = _mm_add_ps(fiy0,ty);
504 fiz0 = _mm_add_ps(fiz0,tz);
506 fjx0 = _mm_add_ps(fjx0,tx);
507 fjy0 = _mm_add_ps(fjy0,ty);
508 fjz0 = _mm_add_ps(fjz0,tz);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm_any_lt(rsq10,rcutoff2))
519 /* Compute parameters for interactions between i and j atoms */
520 qq10 = _mm_mul_ps(iq1,jq0);
522 /* REACTION-FIELD ELECTROSTATICS */
523 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
524 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
526 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 velec = _mm_and_ps(velec,cutoff_mask);
530 velec = _mm_andnot_ps(dummy_mask,velec);
531 velecsum = _mm_add_ps(velecsum,velec);
535 fscal = _mm_and_ps(fscal,cutoff_mask);
537 fscal = _mm_andnot_ps(dummy_mask,fscal);
539 /* Calculate temporary vectorial force */
540 tx = _mm_mul_ps(fscal,dx10);
541 ty = _mm_mul_ps(fscal,dy10);
542 tz = _mm_mul_ps(fscal,dz10);
544 /* Update vectorial force */
545 fix1 = _mm_add_ps(fix1,tx);
546 fiy1 = _mm_add_ps(fiy1,ty);
547 fiz1 = _mm_add_ps(fiz1,tz);
549 fjx0 = _mm_add_ps(fjx0,tx);
550 fjy0 = _mm_add_ps(fjy0,ty);
551 fjz0 = _mm_add_ps(fjz0,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 if (gmx_mm_any_lt(rsq20,rcutoff2))
562 /* Compute parameters for interactions between i and j atoms */
563 qq20 = _mm_mul_ps(iq2,jq0);
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
567 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
569 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velec = _mm_and_ps(velec,cutoff_mask);
573 velec = _mm_andnot_ps(dummy_mask,velec);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_and_ps(fscal,cutoff_mask);
580 fscal = _mm_andnot_ps(dummy_mask,fscal);
582 /* Calculate temporary vectorial force */
583 tx = _mm_mul_ps(fscal,dx20);
584 ty = _mm_mul_ps(fscal,dy20);
585 tz = _mm_mul_ps(fscal,dz20);
587 /* Update vectorial force */
588 fix2 = _mm_add_ps(fix2,tx);
589 fiy2 = _mm_add_ps(fiy2,ty);
590 fiz2 = _mm_add_ps(fiz2,tz);
592 fjx0 = _mm_add_ps(fjx0,tx);
593 fjy0 = _mm_add_ps(fjy0,ty);
594 fjz0 = _mm_add_ps(fjz0,tz);
598 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
599 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
600 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
601 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
603 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
605 /* Inner loop uses 126 flops */
608 /* End of innermost loop */
610 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
611 f+i_coord_offset,fshift+i_shift_offset);
614 /* Update potential energies */
615 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
616 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
618 /* Increment number of inner iterations */
619 inneriter += j_index_end - j_index_start;
621 /* Outer loop uses 20 flops */
624 /* Increment number of outer iterations */
627 /* Update outer/inner flops */
629 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*126);
632 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_single
633 * Electrostatics interaction: ReactionField
634 * VdW interaction: LennardJones
635 * Geometry: Water3-Particle
636 * Calculate force/pot: Force
639 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_single
640 (t_nblist * gmx_restrict nlist,
641 rvec * gmx_restrict xx,
642 rvec * gmx_restrict ff,
643 t_forcerec * gmx_restrict fr,
644 t_mdatoms * gmx_restrict mdatoms,
645 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
646 t_nrnb * gmx_restrict nrnb)
648 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
649 * just 0 for non-waters.
650 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
651 * jnr indices corresponding to data put in the four positions in the SIMD register.
653 int i_shift_offset,i_coord_offset,outeriter,inneriter;
654 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
655 int jnrA,jnrB,jnrC,jnrD;
656 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
657 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
658 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
660 real *shiftvec,*fshift,*x,*f;
661 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
663 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
665 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
667 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
669 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
670 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
671 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
672 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
673 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
674 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
675 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
678 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
681 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
682 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
683 __m128 dummy_mask,cutoff_mask;
684 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
685 __m128 one = _mm_set1_ps(1.0);
686 __m128 two = _mm_set1_ps(2.0);
692 jindex = nlist->jindex;
694 shiftidx = nlist->shift;
696 shiftvec = fr->shift_vec[0];
697 fshift = fr->fshift[0];
698 facel = _mm_set1_ps(fr->epsfac);
699 charge = mdatoms->chargeA;
700 krf = _mm_set1_ps(fr->ic->k_rf);
701 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
702 crf = _mm_set1_ps(fr->ic->c_rf);
703 nvdwtype = fr->ntype;
705 vdwtype = mdatoms->typeA;
707 /* Setup water-specific parameters */
708 inr = nlist->iinr[0];
709 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
710 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
711 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
712 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
714 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
715 rcutoff_scalar = fr->rcoulomb;
716 rcutoff = _mm_set1_ps(rcutoff_scalar);
717 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
719 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
720 rvdw = _mm_set1_ps(fr->rvdw);
722 /* Avoid stupid compiler warnings */
723 jnrA = jnrB = jnrC = jnrD = 0;
732 for(iidx=0;iidx<4*DIM;iidx++)
737 /* Start outer loop over neighborlists */
738 for(iidx=0; iidx<nri; iidx++)
740 /* Load shift vector for this list */
741 i_shift_offset = DIM*shiftidx[iidx];
743 /* Load limits for loop over neighbors */
744 j_index_start = jindex[iidx];
745 j_index_end = jindex[iidx+1];
747 /* Get outer coordinate index */
749 i_coord_offset = DIM*inr;
751 /* Load i particle coords and add shift vector */
752 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
753 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
755 fix0 = _mm_setzero_ps();
756 fiy0 = _mm_setzero_ps();
757 fiz0 = _mm_setzero_ps();
758 fix1 = _mm_setzero_ps();
759 fiy1 = _mm_setzero_ps();
760 fiz1 = _mm_setzero_ps();
761 fix2 = _mm_setzero_ps();
762 fiy2 = _mm_setzero_ps();
763 fiz2 = _mm_setzero_ps();
765 /* Start inner kernel loop */
766 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
769 /* Get j neighbor index, and coordinate index */
774 j_coord_offsetA = DIM*jnrA;
775 j_coord_offsetB = DIM*jnrB;
776 j_coord_offsetC = DIM*jnrC;
777 j_coord_offsetD = DIM*jnrD;
779 /* load j atom coordinates */
780 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
781 x+j_coord_offsetC,x+j_coord_offsetD,
784 /* Calculate displacement vector */
785 dx00 = _mm_sub_ps(ix0,jx0);
786 dy00 = _mm_sub_ps(iy0,jy0);
787 dz00 = _mm_sub_ps(iz0,jz0);
788 dx10 = _mm_sub_ps(ix1,jx0);
789 dy10 = _mm_sub_ps(iy1,jy0);
790 dz10 = _mm_sub_ps(iz1,jz0);
791 dx20 = _mm_sub_ps(ix2,jx0);
792 dy20 = _mm_sub_ps(iy2,jy0);
793 dz20 = _mm_sub_ps(iz2,jz0);
795 /* Calculate squared distance and things based on it */
796 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
797 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
798 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
800 rinv00 = gmx_mm_invsqrt_ps(rsq00);
801 rinv10 = gmx_mm_invsqrt_ps(rsq10);
802 rinv20 = gmx_mm_invsqrt_ps(rsq20);
804 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
805 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
806 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
808 /* Load parameters for j particles */
809 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
810 charge+jnrC+0,charge+jnrD+0);
811 vdwjidx0A = 2*vdwtype[jnrA+0];
812 vdwjidx0B = 2*vdwtype[jnrB+0];
813 vdwjidx0C = 2*vdwtype[jnrC+0];
814 vdwjidx0D = 2*vdwtype[jnrD+0];
816 fjx0 = _mm_setzero_ps();
817 fjy0 = _mm_setzero_ps();
818 fjz0 = _mm_setzero_ps();
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 if (gmx_mm_any_lt(rsq00,rcutoff2))
827 /* Compute parameters for interactions between i and j atoms */
828 qq00 = _mm_mul_ps(iq0,jq0);
829 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
830 vdwparam+vdwioffset0+vdwjidx0B,
831 vdwparam+vdwioffset0+vdwjidx0C,
832 vdwparam+vdwioffset0+vdwjidx0D,
835 /* REACTION-FIELD ELECTROSTATICS */
836 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
838 /* LENNARD-JONES DISPERSION/REPULSION */
840 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
841 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
843 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
845 fscal = _mm_add_ps(felec,fvdw);
847 fscal = _mm_and_ps(fscal,cutoff_mask);
849 /* Calculate temporary vectorial force */
850 tx = _mm_mul_ps(fscal,dx00);
851 ty = _mm_mul_ps(fscal,dy00);
852 tz = _mm_mul_ps(fscal,dz00);
854 /* Update vectorial force */
855 fix0 = _mm_add_ps(fix0,tx);
856 fiy0 = _mm_add_ps(fiy0,ty);
857 fiz0 = _mm_add_ps(fiz0,tz);
859 fjx0 = _mm_add_ps(fjx0,tx);
860 fjy0 = _mm_add_ps(fjy0,ty);
861 fjz0 = _mm_add_ps(fjz0,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 if (gmx_mm_any_lt(rsq10,rcutoff2))
872 /* Compute parameters for interactions between i and j atoms */
873 qq10 = _mm_mul_ps(iq1,jq0);
875 /* REACTION-FIELD ELECTROSTATICS */
876 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
878 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
882 fscal = _mm_and_ps(fscal,cutoff_mask);
884 /* Calculate temporary vectorial force */
885 tx = _mm_mul_ps(fscal,dx10);
886 ty = _mm_mul_ps(fscal,dy10);
887 tz = _mm_mul_ps(fscal,dz10);
889 /* Update vectorial force */
890 fix1 = _mm_add_ps(fix1,tx);
891 fiy1 = _mm_add_ps(fiy1,ty);
892 fiz1 = _mm_add_ps(fiz1,tz);
894 fjx0 = _mm_add_ps(fjx0,tx);
895 fjy0 = _mm_add_ps(fjy0,ty);
896 fjz0 = _mm_add_ps(fjz0,tz);
900 /**************************
901 * CALCULATE INTERACTIONS *
902 **************************/
904 if (gmx_mm_any_lt(rsq20,rcutoff2))
907 /* Compute parameters for interactions between i and j atoms */
908 qq20 = _mm_mul_ps(iq2,jq0);
910 /* REACTION-FIELD ELECTROSTATICS */
911 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
913 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
917 fscal = _mm_and_ps(fscal,cutoff_mask);
919 /* Calculate temporary vectorial force */
920 tx = _mm_mul_ps(fscal,dx20);
921 ty = _mm_mul_ps(fscal,dy20);
922 tz = _mm_mul_ps(fscal,dz20);
924 /* Update vectorial force */
925 fix2 = _mm_add_ps(fix2,tx);
926 fiy2 = _mm_add_ps(fiy2,ty);
927 fiz2 = _mm_add_ps(fiz2,tz);
929 fjx0 = _mm_add_ps(fjx0,tx);
930 fjy0 = _mm_add_ps(fjy0,ty);
931 fjz0 = _mm_add_ps(fjz0,tz);
935 fjptrA = f+j_coord_offsetA;
936 fjptrB = f+j_coord_offsetB;
937 fjptrC = f+j_coord_offsetC;
938 fjptrD = f+j_coord_offsetD;
940 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
942 /* Inner loop uses 97 flops */
948 /* Get j neighbor index, and coordinate index */
949 jnrlistA = jjnr[jidx];
950 jnrlistB = jjnr[jidx+1];
951 jnrlistC = jjnr[jidx+2];
952 jnrlistD = jjnr[jidx+3];
953 /* Sign of each element will be negative for non-real atoms.
954 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
955 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
957 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
958 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
959 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
960 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
961 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
962 j_coord_offsetA = DIM*jnrA;
963 j_coord_offsetB = DIM*jnrB;
964 j_coord_offsetC = DIM*jnrC;
965 j_coord_offsetD = DIM*jnrD;
967 /* load j atom coordinates */
968 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
969 x+j_coord_offsetC,x+j_coord_offsetD,
972 /* Calculate displacement vector */
973 dx00 = _mm_sub_ps(ix0,jx0);
974 dy00 = _mm_sub_ps(iy0,jy0);
975 dz00 = _mm_sub_ps(iz0,jz0);
976 dx10 = _mm_sub_ps(ix1,jx0);
977 dy10 = _mm_sub_ps(iy1,jy0);
978 dz10 = _mm_sub_ps(iz1,jz0);
979 dx20 = _mm_sub_ps(ix2,jx0);
980 dy20 = _mm_sub_ps(iy2,jy0);
981 dz20 = _mm_sub_ps(iz2,jz0);
983 /* Calculate squared distance and things based on it */
984 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
985 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
986 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
988 rinv00 = gmx_mm_invsqrt_ps(rsq00);
989 rinv10 = gmx_mm_invsqrt_ps(rsq10);
990 rinv20 = gmx_mm_invsqrt_ps(rsq20);
992 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
993 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
994 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
996 /* Load parameters for j particles */
997 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
998 charge+jnrC+0,charge+jnrD+0);
999 vdwjidx0A = 2*vdwtype[jnrA+0];
1000 vdwjidx0B = 2*vdwtype[jnrB+0];
1001 vdwjidx0C = 2*vdwtype[jnrC+0];
1002 vdwjidx0D = 2*vdwtype[jnrD+0];
1004 fjx0 = _mm_setzero_ps();
1005 fjy0 = _mm_setzero_ps();
1006 fjz0 = _mm_setzero_ps();
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 if (gmx_mm_any_lt(rsq00,rcutoff2))
1015 /* Compute parameters for interactions between i and j atoms */
1016 qq00 = _mm_mul_ps(iq0,jq0);
1017 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1018 vdwparam+vdwioffset0+vdwjidx0B,
1019 vdwparam+vdwioffset0+vdwjidx0C,
1020 vdwparam+vdwioffset0+vdwjidx0D,
1023 /* REACTION-FIELD ELECTROSTATICS */
1024 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1026 /* LENNARD-JONES DISPERSION/REPULSION */
1028 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1029 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1031 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1033 fscal = _mm_add_ps(felec,fvdw);
1035 fscal = _mm_and_ps(fscal,cutoff_mask);
1037 fscal = _mm_andnot_ps(dummy_mask,fscal);
1039 /* Calculate temporary vectorial force */
1040 tx = _mm_mul_ps(fscal,dx00);
1041 ty = _mm_mul_ps(fscal,dy00);
1042 tz = _mm_mul_ps(fscal,dz00);
1044 /* Update vectorial force */
1045 fix0 = _mm_add_ps(fix0,tx);
1046 fiy0 = _mm_add_ps(fiy0,ty);
1047 fiz0 = _mm_add_ps(fiz0,tz);
1049 fjx0 = _mm_add_ps(fjx0,tx);
1050 fjy0 = _mm_add_ps(fjy0,ty);
1051 fjz0 = _mm_add_ps(fjz0,tz);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 if (gmx_mm_any_lt(rsq10,rcutoff2))
1062 /* Compute parameters for interactions between i and j atoms */
1063 qq10 = _mm_mul_ps(iq1,jq0);
1065 /* REACTION-FIELD ELECTROSTATICS */
1066 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1068 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1072 fscal = _mm_and_ps(fscal,cutoff_mask);
1074 fscal = _mm_andnot_ps(dummy_mask,fscal);
1076 /* Calculate temporary vectorial force */
1077 tx = _mm_mul_ps(fscal,dx10);
1078 ty = _mm_mul_ps(fscal,dy10);
1079 tz = _mm_mul_ps(fscal,dz10);
1081 /* Update vectorial force */
1082 fix1 = _mm_add_ps(fix1,tx);
1083 fiy1 = _mm_add_ps(fiy1,ty);
1084 fiz1 = _mm_add_ps(fiz1,tz);
1086 fjx0 = _mm_add_ps(fjx0,tx);
1087 fjy0 = _mm_add_ps(fjy0,ty);
1088 fjz0 = _mm_add_ps(fjz0,tz);
1092 /**************************
1093 * CALCULATE INTERACTIONS *
1094 **************************/
1096 if (gmx_mm_any_lt(rsq20,rcutoff2))
1099 /* Compute parameters for interactions between i and j atoms */
1100 qq20 = _mm_mul_ps(iq2,jq0);
1102 /* REACTION-FIELD ELECTROSTATICS */
1103 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1105 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1109 fscal = _mm_and_ps(fscal,cutoff_mask);
1111 fscal = _mm_andnot_ps(dummy_mask,fscal);
1113 /* Calculate temporary vectorial force */
1114 tx = _mm_mul_ps(fscal,dx20);
1115 ty = _mm_mul_ps(fscal,dy20);
1116 tz = _mm_mul_ps(fscal,dz20);
1118 /* Update vectorial force */
1119 fix2 = _mm_add_ps(fix2,tx);
1120 fiy2 = _mm_add_ps(fiy2,ty);
1121 fiz2 = _mm_add_ps(fiz2,tz);
1123 fjx0 = _mm_add_ps(fjx0,tx);
1124 fjy0 = _mm_add_ps(fjy0,ty);
1125 fjz0 = _mm_add_ps(fjz0,tz);
1129 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1130 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1131 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1132 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1134 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1136 /* Inner loop uses 97 flops */
1139 /* End of innermost loop */
1141 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1142 f+i_coord_offset,fshift+i_shift_offset);
1144 /* Increment number of inner iterations */
1145 inneriter += j_index_end - j_index_start;
1147 /* Outer loop uses 18 flops */
1150 /* Increment number of outer iterations */
1153 /* Update outer/inner flops */
1155 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*97);