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36 * Note: this file was generated by the GROMACS sse2_single 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_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse2_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse2_single
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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
107 __m128 dummy_mask,cutoff_mask;
108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
109 __m128 one = _mm_set1_ps(1.0);
110 __m128 two = _mm_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 krf = _mm_set1_ps(fr->ic->k_rf);
125 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
126 crf = _mm_set1_ps(fr->ic->c_rf);
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
169 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
171 fix0 = _mm_setzero_ps();
172 fiy0 = _mm_setzero_ps();
173 fiz0 = _mm_setzero_ps();
174 fix1 = _mm_setzero_ps();
175 fiy1 = _mm_setzero_ps();
176 fiz1 = _mm_setzero_ps();
177 fix2 = _mm_setzero_ps();
178 fiy2 = _mm_setzero_ps();
179 fiz2 = _mm_setzero_ps();
180 fix3 = _mm_setzero_ps();
181 fiy3 = _mm_setzero_ps();
182 fiz3 = _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);
217 dx30 = _mm_sub_ps(ix3,jx0);
218 dy30 = _mm_sub_ps(iy3,jy0);
219 dz30 = _mm_sub_ps(iz3,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
223 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
224 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
225 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
227 rinv10 = gmx_mm_invsqrt_ps(rsq10);
228 rinv20 = gmx_mm_invsqrt_ps(rsq20);
229 rinv30 = gmx_mm_invsqrt_ps(rsq30);
231 rinvsq00 = gmx_mm_inv_ps(rsq00);
232 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
233 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
234 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
236 /* Load parameters for j particles */
237 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
238 charge+jnrC+0,charge+jnrD+0);
239 vdwjidx0A = 2*vdwtype[jnrA+0];
240 vdwjidx0B = 2*vdwtype[jnrB+0];
241 vdwjidx0C = 2*vdwtype[jnrC+0];
242 vdwjidx0D = 2*vdwtype[jnrD+0];
244 fjx0 = _mm_setzero_ps();
245 fjy0 = _mm_setzero_ps();
246 fjz0 = _mm_setzero_ps();
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
252 /* Compute parameters for interactions between i and j atoms */
253 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
254 vdwparam+vdwioffset0+vdwjidx0B,
255 vdwparam+vdwioffset0+vdwjidx0C,
256 vdwparam+vdwioffset0+vdwjidx0D,
259 /* LENNARD-JONES DISPERSION/REPULSION */
261 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
262 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
263 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
264 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
265 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
267 /* Update potential sum for this i atom from the interaction with this j atom. */
268 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
272 /* Calculate temporary vectorial force */
273 tx = _mm_mul_ps(fscal,dx00);
274 ty = _mm_mul_ps(fscal,dy00);
275 tz = _mm_mul_ps(fscal,dz00);
277 /* Update vectorial force */
278 fix0 = _mm_add_ps(fix0,tx);
279 fiy0 = _mm_add_ps(fiy0,ty);
280 fiz0 = _mm_add_ps(fiz0,tz);
282 fjx0 = _mm_add_ps(fjx0,tx);
283 fjy0 = _mm_add_ps(fjy0,ty);
284 fjz0 = _mm_add_ps(fjz0,tz);
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 /* Compute parameters for interactions between i and j atoms */
291 qq10 = _mm_mul_ps(iq1,jq0);
293 /* REACTION-FIELD ELECTROSTATICS */
294 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
295 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_ps(velecsum,velec);
302 /* Calculate temporary vectorial force */
303 tx = _mm_mul_ps(fscal,dx10);
304 ty = _mm_mul_ps(fscal,dy10);
305 tz = _mm_mul_ps(fscal,dz10);
307 /* Update vectorial force */
308 fix1 = _mm_add_ps(fix1,tx);
309 fiy1 = _mm_add_ps(fiy1,ty);
310 fiz1 = _mm_add_ps(fiz1,tz);
312 fjx0 = _mm_add_ps(fjx0,tx);
313 fjy0 = _mm_add_ps(fjy0,ty);
314 fjz0 = _mm_add_ps(fjz0,tz);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 /* Compute parameters for interactions between i and j atoms */
321 qq20 = _mm_mul_ps(iq2,jq0);
323 /* REACTION-FIELD ELECTROSTATICS */
324 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
325 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velecsum = _mm_add_ps(velecsum,velec);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_ps(fscal,dx20);
334 ty = _mm_mul_ps(fscal,dy20);
335 tz = _mm_mul_ps(fscal,dz20);
337 /* Update vectorial force */
338 fix2 = _mm_add_ps(fix2,tx);
339 fiy2 = _mm_add_ps(fiy2,ty);
340 fiz2 = _mm_add_ps(fiz2,tz);
342 fjx0 = _mm_add_ps(fjx0,tx);
343 fjy0 = _mm_add_ps(fjy0,ty);
344 fjz0 = _mm_add_ps(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 /* Compute parameters for interactions between i and j atoms */
351 qq30 = _mm_mul_ps(iq3,jq0);
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
355 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm_add_ps(velecsum,velec);
362 /* Calculate temporary vectorial force */
363 tx = _mm_mul_ps(fscal,dx30);
364 ty = _mm_mul_ps(fscal,dy30);
365 tz = _mm_mul_ps(fscal,dz30);
367 /* Update vectorial force */
368 fix3 = _mm_add_ps(fix3,tx);
369 fiy3 = _mm_add_ps(fiy3,ty);
370 fiz3 = _mm_add_ps(fiz3,tz);
372 fjx0 = _mm_add_ps(fjx0,tx);
373 fjy0 = _mm_add_ps(fjy0,ty);
374 fjz0 = _mm_add_ps(fjz0,tz);
376 fjptrA = f+j_coord_offsetA;
377 fjptrB = f+j_coord_offsetB;
378 fjptrC = f+j_coord_offsetC;
379 fjptrD = f+j_coord_offsetD;
381 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
383 /* Inner loop uses 128 flops */
389 /* Get j neighbor index, and coordinate index */
390 jnrlistA = jjnr[jidx];
391 jnrlistB = jjnr[jidx+1];
392 jnrlistC = jjnr[jidx+2];
393 jnrlistD = jjnr[jidx+3];
394 /* Sign of each element will be negative for non-real atoms.
395 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
396 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
398 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
399 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
400 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
401 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
402 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
403 j_coord_offsetA = DIM*jnrA;
404 j_coord_offsetB = DIM*jnrB;
405 j_coord_offsetC = DIM*jnrC;
406 j_coord_offsetD = DIM*jnrD;
408 /* load j atom coordinates */
409 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
410 x+j_coord_offsetC,x+j_coord_offsetD,
413 /* Calculate displacement vector */
414 dx00 = _mm_sub_ps(ix0,jx0);
415 dy00 = _mm_sub_ps(iy0,jy0);
416 dz00 = _mm_sub_ps(iz0,jz0);
417 dx10 = _mm_sub_ps(ix1,jx0);
418 dy10 = _mm_sub_ps(iy1,jy0);
419 dz10 = _mm_sub_ps(iz1,jz0);
420 dx20 = _mm_sub_ps(ix2,jx0);
421 dy20 = _mm_sub_ps(iy2,jy0);
422 dz20 = _mm_sub_ps(iz2,jz0);
423 dx30 = _mm_sub_ps(ix3,jx0);
424 dy30 = _mm_sub_ps(iy3,jy0);
425 dz30 = _mm_sub_ps(iz3,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);
431 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
433 rinv10 = gmx_mm_invsqrt_ps(rsq10);
434 rinv20 = gmx_mm_invsqrt_ps(rsq20);
435 rinv30 = gmx_mm_invsqrt_ps(rsq30);
437 rinvsq00 = gmx_mm_inv_ps(rsq00);
438 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
439 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
440 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
442 /* Load parameters for j particles */
443 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
444 charge+jnrC+0,charge+jnrD+0);
445 vdwjidx0A = 2*vdwtype[jnrA+0];
446 vdwjidx0B = 2*vdwtype[jnrB+0];
447 vdwjidx0C = 2*vdwtype[jnrC+0];
448 vdwjidx0D = 2*vdwtype[jnrD+0];
450 fjx0 = _mm_setzero_ps();
451 fjy0 = _mm_setzero_ps();
452 fjz0 = _mm_setzero_ps();
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 /* Compute parameters for interactions between i and j atoms */
459 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
460 vdwparam+vdwioffset0+vdwjidx0B,
461 vdwparam+vdwioffset0+vdwjidx0C,
462 vdwparam+vdwioffset0+vdwjidx0D,
465 /* LENNARD-JONES DISPERSION/REPULSION */
467 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
468 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
469 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
470 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
471 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
475 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
479 fscal = _mm_andnot_ps(dummy_mask,fscal);
481 /* Calculate temporary vectorial force */
482 tx = _mm_mul_ps(fscal,dx00);
483 ty = _mm_mul_ps(fscal,dy00);
484 tz = _mm_mul_ps(fscal,dz00);
486 /* Update vectorial force */
487 fix0 = _mm_add_ps(fix0,tx);
488 fiy0 = _mm_add_ps(fiy0,ty);
489 fiz0 = _mm_add_ps(fiz0,tz);
491 fjx0 = _mm_add_ps(fjx0,tx);
492 fjy0 = _mm_add_ps(fjy0,ty);
493 fjz0 = _mm_add_ps(fjz0,tz);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 /* Compute parameters for interactions between i and j atoms */
500 qq10 = _mm_mul_ps(iq1,jq0);
502 /* REACTION-FIELD ELECTROSTATICS */
503 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
504 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm_andnot_ps(dummy_mask,velec);
508 velecsum = _mm_add_ps(velecsum,velec);
512 fscal = _mm_andnot_ps(dummy_mask,fscal);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_ps(fscal,dx10);
516 ty = _mm_mul_ps(fscal,dy10);
517 tz = _mm_mul_ps(fscal,dz10);
519 /* Update vectorial force */
520 fix1 = _mm_add_ps(fix1,tx);
521 fiy1 = _mm_add_ps(fiy1,ty);
522 fiz1 = _mm_add_ps(fiz1,tz);
524 fjx0 = _mm_add_ps(fjx0,tx);
525 fjy0 = _mm_add_ps(fjy0,ty);
526 fjz0 = _mm_add_ps(fjz0,tz);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 /* Compute parameters for interactions between i and j atoms */
533 qq20 = _mm_mul_ps(iq2,jq0);
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
537 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
539 /* Update potential sum for this i atom from the interaction with this j atom. */
540 velec = _mm_andnot_ps(dummy_mask,velec);
541 velecsum = _mm_add_ps(velecsum,velec);
545 fscal = _mm_andnot_ps(dummy_mask,fscal);
547 /* Calculate temporary vectorial force */
548 tx = _mm_mul_ps(fscal,dx20);
549 ty = _mm_mul_ps(fscal,dy20);
550 tz = _mm_mul_ps(fscal,dz20);
552 /* Update vectorial force */
553 fix2 = _mm_add_ps(fix2,tx);
554 fiy2 = _mm_add_ps(fiy2,ty);
555 fiz2 = _mm_add_ps(fiz2,tz);
557 fjx0 = _mm_add_ps(fjx0,tx);
558 fjy0 = _mm_add_ps(fjy0,ty);
559 fjz0 = _mm_add_ps(fjz0,tz);
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 /* Compute parameters for interactions between i and j atoms */
566 qq30 = _mm_mul_ps(iq3,jq0);
568 /* REACTION-FIELD ELECTROSTATICS */
569 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
570 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velec = _mm_andnot_ps(dummy_mask,velec);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_andnot_ps(dummy_mask,fscal);
580 /* Calculate temporary vectorial force */
581 tx = _mm_mul_ps(fscal,dx30);
582 ty = _mm_mul_ps(fscal,dy30);
583 tz = _mm_mul_ps(fscal,dz30);
585 /* Update vectorial force */
586 fix3 = _mm_add_ps(fix3,tx);
587 fiy3 = _mm_add_ps(fiy3,ty);
588 fiz3 = _mm_add_ps(fiz3,tz);
590 fjx0 = _mm_add_ps(fjx0,tx);
591 fjy0 = _mm_add_ps(fjy0,ty);
592 fjz0 = _mm_add_ps(fjz0,tz);
594 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
595 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
596 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
597 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
599 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
601 /* Inner loop uses 128 flops */
604 /* End of innermost loop */
606 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
607 f+i_coord_offset,fshift+i_shift_offset);
610 /* Update potential energies */
611 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
612 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
614 /* Increment number of inner iterations */
615 inneriter += j_index_end - j_index_start;
617 /* Outer loop uses 26 flops */
620 /* Increment number of outer iterations */
623 /* Update outer/inner flops */
625 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*128);
628 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_single
629 * Electrostatics interaction: ReactionField
630 * VdW interaction: LennardJones
631 * Geometry: Water4-Particle
632 * Calculate force/pot: Force
635 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_single
636 (t_nblist * gmx_restrict nlist,
637 rvec * gmx_restrict xx,
638 rvec * gmx_restrict ff,
639 t_forcerec * gmx_restrict fr,
640 t_mdatoms * gmx_restrict mdatoms,
641 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
642 t_nrnb * gmx_restrict nrnb)
644 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
645 * just 0 for non-waters.
646 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
647 * jnr indices corresponding to data put in the four positions in the SIMD register.
649 int i_shift_offset,i_coord_offset,outeriter,inneriter;
650 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
651 int jnrA,jnrB,jnrC,jnrD;
652 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
653 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
654 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
656 real *shiftvec,*fshift,*x,*f;
657 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
659 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
661 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
663 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
665 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
667 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
668 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
669 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
670 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
671 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
672 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
673 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
674 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
677 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
680 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
681 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
682 __m128 dummy_mask,cutoff_mask;
683 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
684 __m128 one = _mm_set1_ps(1.0);
685 __m128 two = _mm_set1_ps(2.0);
691 jindex = nlist->jindex;
693 shiftidx = nlist->shift;
695 shiftvec = fr->shift_vec[0];
696 fshift = fr->fshift[0];
697 facel = _mm_set1_ps(fr->epsfac);
698 charge = mdatoms->chargeA;
699 krf = _mm_set1_ps(fr->ic->k_rf);
700 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
701 crf = _mm_set1_ps(fr->ic->c_rf);
702 nvdwtype = fr->ntype;
704 vdwtype = mdatoms->typeA;
706 /* Setup water-specific parameters */
707 inr = nlist->iinr[0];
708 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
709 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
710 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
711 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
713 /* Avoid stupid compiler warnings */
714 jnrA = jnrB = jnrC = jnrD = 0;
723 for(iidx=0;iidx<4*DIM;iidx++)
728 /* Start outer loop over neighborlists */
729 for(iidx=0; iidx<nri; iidx++)
731 /* Load shift vector for this list */
732 i_shift_offset = DIM*shiftidx[iidx];
734 /* Load limits for loop over neighbors */
735 j_index_start = jindex[iidx];
736 j_index_end = jindex[iidx+1];
738 /* Get outer coordinate index */
740 i_coord_offset = DIM*inr;
742 /* Load i particle coords and add shift vector */
743 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
744 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
746 fix0 = _mm_setzero_ps();
747 fiy0 = _mm_setzero_ps();
748 fiz0 = _mm_setzero_ps();
749 fix1 = _mm_setzero_ps();
750 fiy1 = _mm_setzero_ps();
751 fiz1 = _mm_setzero_ps();
752 fix2 = _mm_setzero_ps();
753 fiy2 = _mm_setzero_ps();
754 fiz2 = _mm_setzero_ps();
755 fix3 = _mm_setzero_ps();
756 fiy3 = _mm_setzero_ps();
757 fiz3 = _mm_setzero_ps();
759 /* Start inner kernel loop */
760 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
763 /* Get j neighbor index, and coordinate index */
768 j_coord_offsetA = DIM*jnrA;
769 j_coord_offsetB = DIM*jnrB;
770 j_coord_offsetC = DIM*jnrC;
771 j_coord_offsetD = DIM*jnrD;
773 /* load j atom coordinates */
774 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
775 x+j_coord_offsetC,x+j_coord_offsetD,
778 /* Calculate displacement vector */
779 dx00 = _mm_sub_ps(ix0,jx0);
780 dy00 = _mm_sub_ps(iy0,jy0);
781 dz00 = _mm_sub_ps(iz0,jz0);
782 dx10 = _mm_sub_ps(ix1,jx0);
783 dy10 = _mm_sub_ps(iy1,jy0);
784 dz10 = _mm_sub_ps(iz1,jz0);
785 dx20 = _mm_sub_ps(ix2,jx0);
786 dy20 = _mm_sub_ps(iy2,jy0);
787 dz20 = _mm_sub_ps(iz2,jz0);
788 dx30 = _mm_sub_ps(ix3,jx0);
789 dy30 = _mm_sub_ps(iy3,jy0);
790 dz30 = _mm_sub_ps(iz3,jz0);
792 /* Calculate squared distance and things based on it */
793 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
794 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
795 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
796 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
798 rinv10 = gmx_mm_invsqrt_ps(rsq10);
799 rinv20 = gmx_mm_invsqrt_ps(rsq20);
800 rinv30 = gmx_mm_invsqrt_ps(rsq30);
802 rinvsq00 = gmx_mm_inv_ps(rsq00);
803 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
804 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
805 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
807 /* Load parameters for j particles */
808 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
809 charge+jnrC+0,charge+jnrD+0);
810 vdwjidx0A = 2*vdwtype[jnrA+0];
811 vdwjidx0B = 2*vdwtype[jnrB+0];
812 vdwjidx0C = 2*vdwtype[jnrC+0];
813 vdwjidx0D = 2*vdwtype[jnrD+0];
815 fjx0 = _mm_setzero_ps();
816 fjy0 = _mm_setzero_ps();
817 fjz0 = _mm_setzero_ps();
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 /* Compute parameters for interactions between i and j atoms */
824 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
825 vdwparam+vdwioffset0+vdwjidx0B,
826 vdwparam+vdwioffset0+vdwjidx0C,
827 vdwparam+vdwioffset0+vdwjidx0D,
830 /* LENNARD-JONES DISPERSION/REPULSION */
832 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
833 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
837 /* Calculate temporary vectorial force */
838 tx = _mm_mul_ps(fscal,dx00);
839 ty = _mm_mul_ps(fscal,dy00);
840 tz = _mm_mul_ps(fscal,dz00);
842 /* Update vectorial force */
843 fix0 = _mm_add_ps(fix0,tx);
844 fiy0 = _mm_add_ps(fiy0,ty);
845 fiz0 = _mm_add_ps(fiz0,tz);
847 fjx0 = _mm_add_ps(fjx0,tx);
848 fjy0 = _mm_add_ps(fjy0,ty);
849 fjz0 = _mm_add_ps(fjz0,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 /* Compute parameters for interactions between i and j atoms */
856 qq10 = _mm_mul_ps(iq1,jq0);
858 /* REACTION-FIELD ELECTROSTATICS */
859 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
863 /* Calculate temporary vectorial force */
864 tx = _mm_mul_ps(fscal,dx10);
865 ty = _mm_mul_ps(fscal,dy10);
866 tz = _mm_mul_ps(fscal,dz10);
868 /* Update vectorial force */
869 fix1 = _mm_add_ps(fix1,tx);
870 fiy1 = _mm_add_ps(fiy1,ty);
871 fiz1 = _mm_add_ps(fiz1,tz);
873 fjx0 = _mm_add_ps(fjx0,tx);
874 fjy0 = _mm_add_ps(fjy0,ty);
875 fjz0 = _mm_add_ps(fjz0,tz);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 /* Compute parameters for interactions between i and j atoms */
882 qq20 = _mm_mul_ps(iq2,jq0);
884 /* REACTION-FIELD ELECTROSTATICS */
885 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
889 /* Calculate temporary vectorial force */
890 tx = _mm_mul_ps(fscal,dx20);
891 ty = _mm_mul_ps(fscal,dy20);
892 tz = _mm_mul_ps(fscal,dz20);
894 /* Update vectorial force */
895 fix2 = _mm_add_ps(fix2,tx);
896 fiy2 = _mm_add_ps(fiy2,ty);
897 fiz2 = _mm_add_ps(fiz2,tz);
899 fjx0 = _mm_add_ps(fjx0,tx);
900 fjy0 = _mm_add_ps(fjy0,ty);
901 fjz0 = _mm_add_ps(fjz0,tz);
903 /**************************
904 * CALCULATE INTERACTIONS *
905 **************************/
907 /* Compute parameters for interactions between i and j atoms */
908 qq30 = _mm_mul_ps(iq3,jq0);
910 /* REACTION-FIELD ELECTROSTATICS */
911 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
915 /* Calculate temporary vectorial force */
916 tx = _mm_mul_ps(fscal,dx30);
917 ty = _mm_mul_ps(fscal,dy30);
918 tz = _mm_mul_ps(fscal,dz30);
920 /* Update vectorial force */
921 fix3 = _mm_add_ps(fix3,tx);
922 fiy3 = _mm_add_ps(fiy3,ty);
923 fiz3 = _mm_add_ps(fiz3,tz);
925 fjx0 = _mm_add_ps(fjx0,tx);
926 fjy0 = _mm_add_ps(fjy0,ty);
927 fjz0 = _mm_add_ps(fjz0,tz);
929 fjptrA = f+j_coord_offsetA;
930 fjptrB = f+j_coord_offsetB;
931 fjptrC = f+j_coord_offsetC;
932 fjptrD = f+j_coord_offsetD;
934 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
936 /* Inner loop uses 108 flops */
942 /* Get j neighbor index, and coordinate index */
943 jnrlistA = jjnr[jidx];
944 jnrlistB = jjnr[jidx+1];
945 jnrlistC = jjnr[jidx+2];
946 jnrlistD = jjnr[jidx+3];
947 /* Sign of each element will be negative for non-real atoms.
948 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
949 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
951 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
952 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
953 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
954 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
955 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
956 j_coord_offsetA = DIM*jnrA;
957 j_coord_offsetB = DIM*jnrB;
958 j_coord_offsetC = DIM*jnrC;
959 j_coord_offsetD = DIM*jnrD;
961 /* load j atom coordinates */
962 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
963 x+j_coord_offsetC,x+j_coord_offsetD,
966 /* Calculate displacement vector */
967 dx00 = _mm_sub_ps(ix0,jx0);
968 dy00 = _mm_sub_ps(iy0,jy0);
969 dz00 = _mm_sub_ps(iz0,jz0);
970 dx10 = _mm_sub_ps(ix1,jx0);
971 dy10 = _mm_sub_ps(iy1,jy0);
972 dz10 = _mm_sub_ps(iz1,jz0);
973 dx20 = _mm_sub_ps(ix2,jx0);
974 dy20 = _mm_sub_ps(iy2,jy0);
975 dz20 = _mm_sub_ps(iz2,jz0);
976 dx30 = _mm_sub_ps(ix3,jx0);
977 dy30 = _mm_sub_ps(iy3,jy0);
978 dz30 = _mm_sub_ps(iz3,jz0);
980 /* Calculate squared distance and things based on it */
981 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
982 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
983 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
984 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
986 rinv10 = gmx_mm_invsqrt_ps(rsq10);
987 rinv20 = gmx_mm_invsqrt_ps(rsq20);
988 rinv30 = gmx_mm_invsqrt_ps(rsq30);
990 rinvsq00 = gmx_mm_inv_ps(rsq00);
991 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
992 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
993 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
995 /* Load parameters for j particles */
996 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
997 charge+jnrC+0,charge+jnrD+0);
998 vdwjidx0A = 2*vdwtype[jnrA+0];
999 vdwjidx0B = 2*vdwtype[jnrB+0];
1000 vdwjidx0C = 2*vdwtype[jnrC+0];
1001 vdwjidx0D = 2*vdwtype[jnrD+0];
1003 fjx0 = _mm_setzero_ps();
1004 fjy0 = _mm_setzero_ps();
1005 fjz0 = _mm_setzero_ps();
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 /* Compute parameters for interactions between i and j atoms */
1012 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1013 vdwparam+vdwioffset0+vdwjidx0B,
1014 vdwparam+vdwioffset0+vdwjidx0C,
1015 vdwparam+vdwioffset0+vdwjidx0D,
1018 /* LENNARD-JONES DISPERSION/REPULSION */
1020 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1021 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1025 fscal = _mm_andnot_ps(dummy_mask,fscal);
1027 /* Calculate temporary vectorial force */
1028 tx = _mm_mul_ps(fscal,dx00);
1029 ty = _mm_mul_ps(fscal,dy00);
1030 tz = _mm_mul_ps(fscal,dz00);
1032 /* Update vectorial force */
1033 fix0 = _mm_add_ps(fix0,tx);
1034 fiy0 = _mm_add_ps(fiy0,ty);
1035 fiz0 = _mm_add_ps(fiz0,tz);
1037 fjx0 = _mm_add_ps(fjx0,tx);
1038 fjy0 = _mm_add_ps(fjy0,ty);
1039 fjz0 = _mm_add_ps(fjz0,tz);
1041 /**************************
1042 * CALCULATE INTERACTIONS *
1043 **************************/
1045 /* Compute parameters for interactions between i and j atoms */
1046 qq10 = _mm_mul_ps(iq1,jq0);
1048 /* REACTION-FIELD ELECTROSTATICS */
1049 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1053 fscal = _mm_andnot_ps(dummy_mask,fscal);
1055 /* Calculate temporary vectorial force */
1056 tx = _mm_mul_ps(fscal,dx10);
1057 ty = _mm_mul_ps(fscal,dy10);
1058 tz = _mm_mul_ps(fscal,dz10);
1060 /* Update vectorial force */
1061 fix1 = _mm_add_ps(fix1,tx);
1062 fiy1 = _mm_add_ps(fiy1,ty);
1063 fiz1 = _mm_add_ps(fiz1,tz);
1065 fjx0 = _mm_add_ps(fjx0,tx);
1066 fjy0 = _mm_add_ps(fjy0,ty);
1067 fjz0 = _mm_add_ps(fjz0,tz);
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 /* Compute parameters for interactions between i and j atoms */
1074 qq20 = _mm_mul_ps(iq2,jq0);
1076 /* REACTION-FIELD ELECTROSTATICS */
1077 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1081 fscal = _mm_andnot_ps(dummy_mask,fscal);
1083 /* Calculate temporary vectorial force */
1084 tx = _mm_mul_ps(fscal,dx20);
1085 ty = _mm_mul_ps(fscal,dy20);
1086 tz = _mm_mul_ps(fscal,dz20);
1088 /* Update vectorial force */
1089 fix2 = _mm_add_ps(fix2,tx);
1090 fiy2 = _mm_add_ps(fiy2,ty);
1091 fiz2 = _mm_add_ps(fiz2,tz);
1093 fjx0 = _mm_add_ps(fjx0,tx);
1094 fjy0 = _mm_add_ps(fjy0,ty);
1095 fjz0 = _mm_add_ps(fjz0,tz);
1097 /**************************
1098 * CALCULATE INTERACTIONS *
1099 **************************/
1101 /* Compute parameters for interactions between i and j atoms */
1102 qq30 = _mm_mul_ps(iq3,jq0);
1104 /* REACTION-FIELD ELECTROSTATICS */
1105 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1109 fscal = _mm_andnot_ps(dummy_mask,fscal);
1111 /* Calculate temporary vectorial force */
1112 tx = _mm_mul_ps(fscal,dx30);
1113 ty = _mm_mul_ps(fscal,dy30);
1114 tz = _mm_mul_ps(fscal,dz30);
1116 /* Update vectorial force */
1117 fix3 = _mm_add_ps(fix3,tx);
1118 fiy3 = _mm_add_ps(fiy3,ty);
1119 fiz3 = _mm_add_ps(fiz3,tz);
1121 fjx0 = _mm_add_ps(fjx0,tx);
1122 fjy0 = _mm_add_ps(fjy0,ty);
1123 fjz0 = _mm_add_ps(fjz0,tz);
1125 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1126 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1127 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1128 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1130 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1132 /* Inner loop uses 108 flops */
1135 /* End of innermost loop */
1137 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1138 f+i_coord_offset,fshift+i_shift_offset);
1140 /* Increment number of inner iterations */
1141 inneriter += j_index_end - j_index_start;
1143 /* Outer loop uses 24 flops */
1146 /* Increment number of outer iterations */
1149 /* Update outer/inner flops */
1151 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*108);