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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse4_1_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwLJ_GeomW4P1_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;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
104 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_ps(fr->ic->k_rf);
123 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
124 crf = _mm_set1_ps(fr->ic->c_rf);
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 /* Avoid stupid compiler warnings */
137 jnrA = jnrB = jnrC = jnrD = 0;
146 for(iidx=0;iidx<4*DIM;iidx++)
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
169 fix0 = _mm_setzero_ps();
170 fiy0 = _mm_setzero_ps();
171 fiz0 = _mm_setzero_ps();
172 fix1 = _mm_setzero_ps();
173 fiy1 = _mm_setzero_ps();
174 fiz1 = _mm_setzero_ps();
175 fix2 = _mm_setzero_ps();
176 fiy2 = _mm_setzero_ps();
177 fiz2 = _mm_setzero_ps();
178 fix3 = _mm_setzero_ps();
179 fiy3 = _mm_setzero_ps();
180 fiz3 = _mm_setzero_ps();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_ps();
184 vvdwsum = _mm_setzero_ps();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_ps(ix0,jx0);
207 dy00 = _mm_sub_ps(iy0,jy0);
208 dz00 = _mm_sub_ps(iz0,jz0);
209 dx10 = _mm_sub_ps(ix1,jx0);
210 dy10 = _mm_sub_ps(iy1,jy0);
211 dz10 = _mm_sub_ps(iz1,jz0);
212 dx20 = _mm_sub_ps(ix2,jx0);
213 dy20 = _mm_sub_ps(iy2,jy0);
214 dz20 = _mm_sub_ps(iz2,jz0);
215 dx30 = _mm_sub_ps(ix3,jx0);
216 dy30 = _mm_sub_ps(iy3,jy0);
217 dz30 = _mm_sub_ps(iz3,jz0);
219 /* Calculate squared distance and things based on it */
220 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
221 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
222 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
223 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
225 rinv10 = gmx_mm_invsqrt_ps(rsq10);
226 rinv20 = gmx_mm_invsqrt_ps(rsq20);
227 rinv30 = gmx_mm_invsqrt_ps(rsq30);
229 rinvsq00 = gmx_mm_inv_ps(rsq00);
230 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
231 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
232 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
234 /* Load parameters for j particles */
235 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
236 charge+jnrC+0,charge+jnrD+0);
237 vdwjidx0A = 2*vdwtype[jnrA+0];
238 vdwjidx0B = 2*vdwtype[jnrB+0];
239 vdwjidx0C = 2*vdwtype[jnrC+0];
240 vdwjidx0D = 2*vdwtype[jnrD+0];
242 fjx0 = _mm_setzero_ps();
243 fjy0 = _mm_setzero_ps();
244 fjz0 = _mm_setzero_ps();
246 /**************************
247 * CALCULATE INTERACTIONS *
248 **************************/
250 /* Compute parameters for interactions between i and j atoms */
251 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
252 vdwparam+vdwioffset0+vdwjidx0B,
253 vdwparam+vdwioffset0+vdwjidx0C,
254 vdwparam+vdwioffset0+vdwjidx0D,
257 /* LENNARD-JONES DISPERSION/REPULSION */
259 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
260 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
261 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
262 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
263 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
265 /* Update potential sum for this i atom from the interaction with this j atom. */
266 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
270 /* Calculate temporary vectorial force */
271 tx = _mm_mul_ps(fscal,dx00);
272 ty = _mm_mul_ps(fscal,dy00);
273 tz = _mm_mul_ps(fscal,dz00);
275 /* Update vectorial force */
276 fix0 = _mm_add_ps(fix0,tx);
277 fiy0 = _mm_add_ps(fiy0,ty);
278 fiz0 = _mm_add_ps(fiz0,tz);
280 fjx0 = _mm_add_ps(fjx0,tx);
281 fjy0 = _mm_add_ps(fjy0,ty);
282 fjz0 = _mm_add_ps(fjz0,tz);
284 /**************************
285 * CALCULATE INTERACTIONS *
286 **************************/
288 /* Compute parameters for interactions between i and j atoms */
289 qq10 = _mm_mul_ps(iq1,jq0);
291 /* REACTION-FIELD ELECTROSTATICS */
292 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
293 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_ps(velecsum,velec);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_ps(fscal,dx10);
302 ty = _mm_mul_ps(fscal,dy10);
303 tz = _mm_mul_ps(fscal,dz10);
305 /* Update vectorial force */
306 fix1 = _mm_add_ps(fix1,tx);
307 fiy1 = _mm_add_ps(fiy1,ty);
308 fiz1 = _mm_add_ps(fiz1,tz);
310 fjx0 = _mm_add_ps(fjx0,tx);
311 fjy0 = _mm_add_ps(fjy0,ty);
312 fjz0 = _mm_add_ps(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 /* Compute parameters for interactions between i and j atoms */
319 qq20 = _mm_mul_ps(iq2,jq0);
321 /* REACTION-FIELD ELECTROSTATICS */
322 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
323 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _mm_add_ps(velecsum,velec);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_ps(fscal,dx20);
332 ty = _mm_mul_ps(fscal,dy20);
333 tz = _mm_mul_ps(fscal,dz20);
335 /* Update vectorial force */
336 fix2 = _mm_add_ps(fix2,tx);
337 fiy2 = _mm_add_ps(fiy2,ty);
338 fiz2 = _mm_add_ps(fiz2,tz);
340 fjx0 = _mm_add_ps(fjx0,tx);
341 fjy0 = _mm_add_ps(fjy0,ty);
342 fjz0 = _mm_add_ps(fjz0,tz);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 /* Compute parameters for interactions between i and j atoms */
349 qq30 = _mm_mul_ps(iq3,jq0);
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
353 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_ps(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm_mul_ps(fscal,dx30);
362 ty = _mm_mul_ps(fscal,dy30);
363 tz = _mm_mul_ps(fscal,dz30);
365 /* Update vectorial force */
366 fix3 = _mm_add_ps(fix3,tx);
367 fiy3 = _mm_add_ps(fiy3,ty);
368 fiz3 = _mm_add_ps(fiz3,tz);
370 fjx0 = _mm_add_ps(fjx0,tx);
371 fjy0 = _mm_add_ps(fjy0,ty);
372 fjz0 = _mm_add_ps(fjz0,tz);
374 fjptrA = f+j_coord_offsetA;
375 fjptrB = f+j_coord_offsetB;
376 fjptrC = f+j_coord_offsetC;
377 fjptrD = f+j_coord_offsetD;
379 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
381 /* Inner loop uses 128 flops */
387 /* Get j neighbor index, and coordinate index */
388 jnrlistA = jjnr[jidx];
389 jnrlistB = jjnr[jidx+1];
390 jnrlistC = jjnr[jidx+2];
391 jnrlistD = jjnr[jidx+3];
392 /* Sign of each element will be negative for non-real atoms.
393 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
394 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
396 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
397 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
398 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
399 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
400 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
401 j_coord_offsetA = DIM*jnrA;
402 j_coord_offsetB = DIM*jnrB;
403 j_coord_offsetC = DIM*jnrC;
404 j_coord_offsetD = DIM*jnrD;
406 /* load j atom coordinates */
407 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
408 x+j_coord_offsetC,x+j_coord_offsetD,
411 /* Calculate displacement vector */
412 dx00 = _mm_sub_ps(ix0,jx0);
413 dy00 = _mm_sub_ps(iy0,jy0);
414 dz00 = _mm_sub_ps(iz0,jz0);
415 dx10 = _mm_sub_ps(ix1,jx0);
416 dy10 = _mm_sub_ps(iy1,jy0);
417 dz10 = _mm_sub_ps(iz1,jz0);
418 dx20 = _mm_sub_ps(ix2,jx0);
419 dy20 = _mm_sub_ps(iy2,jy0);
420 dz20 = _mm_sub_ps(iz2,jz0);
421 dx30 = _mm_sub_ps(ix3,jx0);
422 dy30 = _mm_sub_ps(iy3,jy0);
423 dz30 = _mm_sub_ps(iz3,jz0);
425 /* Calculate squared distance and things based on it */
426 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
427 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
428 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
429 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
431 rinv10 = gmx_mm_invsqrt_ps(rsq10);
432 rinv20 = gmx_mm_invsqrt_ps(rsq20);
433 rinv30 = gmx_mm_invsqrt_ps(rsq30);
435 rinvsq00 = gmx_mm_inv_ps(rsq00);
436 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
437 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
438 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
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 /* Compute parameters for interactions between i and j atoms */
457 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
458 vdwparam+vdwioffset0+vdwjidx0B,
459 vdwparam+vdwioffset0+vdwjidx0C,
460 vdwparam+vdwioffset0+vdwjidx0D,
463 /* LENNARD-JONES DISPERSION/REPULSION */
465 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
466 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
467 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
468 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
469 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
473 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
477 fscal = _mm_andnot_ps(dummy_mask,fscal);
479 /* Calculate temporary vectorial force */
480 tx = _mm_mul_ps(fscal,dx00);
481 ty = _mm_mul_ps(fscal,dy00);
482 tz = _mm_mul_ps(fscal,dz00);
484 /* Update vectorial force */
485 fix0 = _mm_add_ps(fix0,tx);
486 fiy0 = _mm_add_ps(fiy0,ty);
487 fiz0 = _mm_add_ps(fiz0,tz);
489 fjx0 = _mm_add_ps(fjx0,tx);
490 fjy0 = _mm_add_ps(fjy0,ty);
491 fjz0 = _mm_add_ps(fjz0,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 /* Compute parameters for interactions between i and j atoms */
498 qq10 = _mm_mul_ps(iq1,jq0);
500 /* REACTION-FIELD ELECTROSTATICS */
501 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
502 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velec = _mm_andnot_ps(dummy_mask,velec);
506 velecsum = _mm_add_ps(velecsum,velec);
510 fscal = _mm_andnot_ps(dummy_mask,fscal);
512 /* Calculate temporary vectorial force */
513 tx = _mm_mul_ps(fscal,dx10);
514 ty = _mm_mul_ps(fscal,dy10);
515 tz = _mm_mul_ps(fscal,dz10);
517 /* Update vectorial force */
518 fix1 = _mm_add_ps(fix1,tx);
519 fiy1 = _mm_add_ps(fiy1,ty);
520 fiz1 = _mm_add_ps(fiz1,tz);
522 fjx0 = _mm_add_ps(fjx0,tx);
523 fjy0 = _mm_add_ps(fjy0,ty);
524 fjz0 = _mm_add_ps(fjz0,tz);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 /* Compute parameters for interactions between i and j atoms */
531 qq20 = _mm_mul_ps(iq2,jq0);
533 /* REACTION-FIELD ELECTROSTATICS */
534 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
535 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velec = _mm_andnot_ps(dummy_mask,velec);
539 velecsum = _mm_add_ps(velecsum,velec);
543 fscal = _mm_andnot_ps(dummy_mask,fscal);
545 /* Calculate temporary vectorial force */
546 tx = _mm_mul_ps(fscal,dx20);
547 ty = _mm_mul_ps(fscal,dy20);
548 tz = _mm_mul_ps(fscal,dz20);
550 /* Update vectorial force */
551 fix2 = _mm_add_ps(fix2,tx);
552 fiy2 = _mm_add_ps(fiy2,ty);
553 fiz2 = _mm_add_ps(fiz2,tz);
555 fjx0 = _mm_add_ps(fjx0,tx);
556 fjy0 = _mm_add_ps(fjy0,ty);
557 fjz0 = _mm_add_ps(fjz0,tz);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 /* Compute parameters for interactions between i and j atoms */
564 qq30 = _mm_mul_ps(iq3,jq0);
566 /* REACTION-FIELD ELECTROSTATICS */
567 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
568 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velec = _mm_andnot_ps(dummy_mask,velec);
572 velecsum = _mm_add_ps(velecsum,velec);
576 fscal = _mm_andnot_ps(dummy_mask,fscal);
578 /* Calculate temporary vectorial force */
579 tx = _mm_mul_ps(fscal,dx30);
580 ty = _mm_mul_ps(fscal,dy30);
581 tz = _mm_mul_ps(fscal,dz30);
583 /* Update vectorial force */
584 fix3 = _mm_add_ps(fix3,tx);
585 fiy3 = _mm_add_ps(fiy3,ty);
586 fiz3 = _mm_add_ps(fiz3,tz);
588 fjx0 = _mm_add_ps(fjx0,tx);
589 fjy0 = _mm_add_ps(fjy0,ty);
590 fjz0 = _mm_add_ps(fjz0,tz);
592 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
593 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
594 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
595 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
597 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
599 /* Inner loop uses 128 flops */
602 /* End of innermost loop */
604 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
605 f+i_coord_offset,fshift+i_shift_offset);
608 /* Update potential energies */
609 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
610 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
612 /* Increment number of inner iterations */
613 inneriter += j_index_end - j_index_start;
615 /* Outer loop uses 26 flops */
618 /* Increment number of outer iterations */
621 /* Update outer/inner flops */
623 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*128);
626 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_single
627 * Electrostatics interaction: ReactionField
628 * VdW interaction: LennardJones
629 * Geometry: Water4-Particle
630 * Calculate force/pot: Force
633 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_single
634 (t_nblist * gmx_restrict nlist,
635 rvec * gmx_restrict xx,
636 rvec * gmx_restrict ff,
637 t_forcerec * gmx_restrict fr,
638 t_mdatoms * gmx_restrict mdatoms,
639 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
640 t_nrnb * gmx_restrict nrnb)
642 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
643 * just 0 for non-waters.
644 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
645 * jnr indices corresponding to data put in the four positions in the SIMD register.
647 int i_shift_offset,i_coord_offset,outeriter,inneriter;
648 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
649 int jnrA,jnrB,jnrC,jnrD;
650 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
651 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
652 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
654 real *shiftvec,*fshift,*x,*f;
655 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
657 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
659 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
661 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
663 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
665 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
666 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
667 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
668 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
669 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
670 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
671 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
672 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
675 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
678 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
679 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
680 __m128 dummy_mask,cutoff_mask;
681 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
682 __m128 one = _mm_set1_ps(1.0);
683 __m128 two = _mm_set1_ps(2.0);
689 jindex = nlist->jindex;
691 shiftidx = nlist->shift;
693 shiftvec = fr->shift_vec[0];
694 fshift = fr->fshift[0];
695 facel = _mm_set1_ps(fr->epsfac);
696 charge = mdatoms->chargeA;
697 krf = _mm_set1_ps(fr->ic->k_rf);
698 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
699 crf = _mm_set1_ps(fr->ic->c_rf);
700 nvdwtype = fr->ntype;
702 vdwtype = mdatoms->typeA;
704 /* Setup water-specific parameters */
705 inr = nlist->iinr[0];
706 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
707 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
708 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
709 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
711 /* Avoid stupid compiler warnings */
712 jnrA = jnrB = jnrC = jnrD = 0;
721 for(iidx=0;iidx<4*DIM;iidx++)
726 /* Start outer loop over neighborlists */
727 for(iidx=0; iidx<nri; iidx++)
729 /* Load shift vector for this list */
730 i_shift_offset = DIM*shiftidx[iidx];
732 /* Load limits for loop over neighbors */
733 j_index_start = jindex[iidx];
734 j_index_end = jindex[iidx+1];
736 /* Get outer coordinate index */
738 i_coord_offset = DIM*inr;
740 /* Load i particle coords and add shift vector */
741 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
742 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
744 fix0 = _mm_setzero_ps();
745 fiy0 = _mm_setzero_ps();
746 fiz0 = _mm_setzero_ps();
747 fix1 = _mm_setzero_ps();
748 fiy1 = _mm_setzero_ps();
749 fiz1 = _mm_setzero_ps();
750 fix2 = _mm_setzero_ps();
751 fiy2 = _mm_setzero_ps();
752 fiz2 = _mm_setzero_ps();
753 fix3 = _mm_setzero_ps();
754 fiy3 = _mm_setzero_ps();
755 fiz3 = _mm_setzero_ps();
757 /* Start inner kernel loop */
758 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
761 /* Get j neighbor index, and coordinate index */
766 j_coord_offsetA = DIM*jnrA;
767 j_coord_offsetB = DIM*jnrB;
768 j_coord_offsetC = DIM*jnrC;
769 j_coord_offsetD = DIM*jnrD;
771 /* load j atom coordinates */
772 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
773 x+j_coord_offsetC,x+j_coord_offsetD,
776 /* Calculate displacement vector */
777 dx00 = _mm_sub_ps(ix0,jx0);
778 dy00 = _mm_sub_ps(iy0,jy0);
779 dz00 = _mm_sub_ps(iz0,jz0);
780 dx10 = _mm_sub_ps(ix1,jx0);
781 dy10 = _mm_sub_ps(iy1,jy0);
782 dz10 = _mm_sub_ps(iz1,jz0);
783 dx20 = _mm_sub_ps(ix2,jx0);
784 dy20 = _mm_sub_ps(iy2,jy0);
785 dz20 = _mm_sub_ps(iz2,jz0);
786 dx30 = _mm_sub_ps(ix3,jx0);
787 dy30 = _mm_sub_ps(iy3,jy0);
788 dz30 = _mm_sub_ps(iz3,jz0);
790 /* Calculate squared distance and things based on it */
791 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
792 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
793 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
794 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
796 rinv10 = gmx_mm_invsqrt_ps(rsq10);
797 rinv20 = gmx_mm_invsqrt_ps(rsq20);
798 rinv30 = gmx_mm_invsqrt_ps(rsq30);
800 rinvsq00 = gmx_mm_inv_ps(rsq00);
801 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
802 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
803 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
805 /* Load parameters for j particles */
806 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
807 charge+jnrC+0,charge+jnrD+0);
808 vdwjidx0A = 2*vdwtype[jnrA+0];
809 vdwjidx0B = 2*vdwtype[jnrB+0];
810 vdwjidx0C = 2*vdwtype[jnrC+0];
811 vdwjidx0D = 2*vdwtype[jnrD+0];
813 fjx0 = _mm_setzero_ps();
814 fjy0 = _mm_setzero_ps();
815 fjz0 = _mm_setzero_ps();
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 /* Compute parameters for interactions between i and j atoms */
822 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
823 vdwparam+vdwioffset0+vdwjidx0B,
824 vdwparam+vdwioffset0+vdwjidx0C,
825 vdwparam+vdwioffset0+vdwjidx0D,
828 /* LENNARD-JONES DISPERSION/REPULSION */
830 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
831 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
835 /* Calculate temporary vectorial force */
836 tx = _mm_mul_ps(fscal,dx00);
837 ty = _mm_mul_ps(fscal,dy00);
838 tz = _mm_mul_ps(fscal,dz00);
840 /* Update vectorial force */
841 fix0 = _mm_add_ps(fix0,tx);
842 fiy0 = _mm_add_ps(fiy0,ty);
843 fiz0 = _mm_add_ps(fiz0,tz);
845 fjx0 = _mm_add_ps(fjx0,tx);
846 fjy0 = _mm_add_ps(fjy0,ty);
847 fjz0 = _mm_add_ps(fjz0,tz);
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 /* Compute parameters for interactions between i and j atoms */
854 qq10 = _mm_mul_ps(iq1,jq0);
856 /* REACTION-FIELD ELECTROSTATICS */
857 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
861 /* Calculate temporary vectorial force */
862 tx = _mm_mul_ps(fscal,dx10);
863 ty = _mm_mul_ps(fscal,dy10);
864 tz = _mm_mul_ps(fscal,dz10);
866 /* Update vectorial force */
867 fix1 = _mm_add_ps(fix1,tx);
868 fiy1 = _mm_add_ps(fiy1,ty);
869 fiz1 = _mm_add_ps(fiz1,tz);
871 fjx0 = _mm_add_ps(fjx0,tx);
872 fjy0 = _mm_add_ps(fjy0,ty);
873 fjz0 = _mm_add_ps(fjz0,tz);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 /* Compute parameters for interactions between i and j atoms */
880 qq20 = _mm_mul_ps(iq2,jq0);
882 /* REACTION-FIELD ELECTROSTATICS */
883 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
887 /* Calculate temporary vectorial force */
888 tx = _mm_mul_ps(fscal,dx20);
889 ty = _mm_mul_ps(fscal,dy20);
890 tz = _mm_mul_ps(fscal,dz20);
892 /* Update vectorial force */
893 fix2 = _mm_add_ps(fix2,tx);
894 fiy2 = _mm_add_ps(fiy2,ty);
895 fiz2 = _mm_add_ps(fiz2,tz);
897 fjx0 = _mm_add_ps(fjx0,tx);
898 fjy0 = _mm_add_ps(fjy0,ty);
899 fjz0 = _mm_add_ps(fjz0,tz);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 /* Compute parameters for interactions between i and j atoms */
906 qq30 = _mm_mul_ps(iq3,jq0);
908 /* REACTION-FIELD ELECTROSTATICS */
909 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_ps(fscal,dx30);
915 ty = _mm_mul_ps(fscal,dy30);
916 tz = _mm_mul_ps(fscal,dz30);
918 /* Update vectorial force */
919 fix3 = _mm_add_ps(fix3,tx);
920 fiy3 = _mm_add_ps(fiy3,ty);
921 fiz3 = _mm_add_ps(fiz3,tz);
923 fjx0 = _mm_add_ps(fjx0,tx);
924 fjy0 = _mm_add_ps(fjy0,ty);
925 fjz0 = _mm_add_ps(fjz0,tz);
927 fjptrA = f+j_coord_offsetA;
928 fjptrB = f+j_coord_offsetB;
929 fjptrC = f+j_coord_offsetC;
930 fjptrD = f+j_coord_offsetD;
932 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
934 /* Inner loop uses 108 flops */
940 /* Get j neighbor index, and coordinate index */
941 jnrlistA = jjnr[jidx];
942 jnrlistB = jjnr[jidx+1];
943 jnrlistC = jjnr[jidx+2];
944 jnrlistD = jjnr[jidx+3];
945 /* Sign of each element will be negative for non-real atoms.
946 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
947 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
949 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
950 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
951 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
952 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
953 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
954 j_coord_offsetA = DIM*jnrA;
955 j_coord_offsetB = DIM*jnrB;
956 j_coord_offsetC = DIM*jnrC;
957 j_coord_offsetD = DIM*jnrD;
959 /* load j atom coordinates */
960 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
961 x+j_coord_offsetC,x+j_coord_offsetD,
964 /* Calculate displacement vector */
965 dx00 = _mm_sub_ps(ix0,jx0);
966 dy00 = _mm_sub_ps(iy0,jy0);
967 dz00 = _mm_sub_ps(iz0,jz0);
968 dx10 = _mm_sub_ps(ix1,jx0);
969 dy10 = _mm_sub_ps(iy1,jy0);
970 dz10 = _mm_sub_ps(iz1,jz0);
971 dx20 = _mm_sub_ps(ix2,jx0);
972 dy20 = _mm_sub_ps(iy2,jy0);
973 dz20 = _mm_sub_ps(iz2,jz0);
974 dx30 = _mm_sub_ps(ix3,jx0);
975 dy30 = _mm_sub_ps(iy3,jy0);
976 dz30 = _mm_sub_ps(iz3,jz0);
978 /* Calculate squared distance and things based on it */
979 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
980 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
981 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
982 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
984 rinv10 = gmx_mm_invsqrt_ps(rsq10);
985 rinv20 = gmx_mm_invsqrt_ps(rsq20);
986 rinv30 = gmx_mm_invsqrt_ps(rsq30);
988 rinvsq00 = gmx_mm_inv_ps(rsq00);
989 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
990 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
991 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
993 /* Load parameters for j particles */
994 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
995 charge+jnrC+0,charge+jnrD+0);
996 vdwjidx0A = 2*vdwtype[jnrA+0];
997 vdwjidx0B = 2*vdwtype[jnrB+0];
998 vdwjidx0C = 2*vdwtype[jnrC+0];
999 vdwjidx0D = 2*vdwtype[jnrD+0];
1001 fjx0 = _mm_setzero_ps();
1002 fjy0 = _mm_setzero_ps();
1003 fjz0 = _mm_setzero_ps();
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 /* Compute parameters for interactions between i and j atoms */
1010 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1011 vdwparam+vdwioffset0+vdwjidx0B,
1012 vdwparam+vdwioffset0+vdwjidx0C,
1013 vdwparam+vdwioffset0+vdwjidx0D,
1016 /* LENNARD-JONES DISPERSION/REPULSION */
1018 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1019 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1023 fscal = _mm_andnot_ps(dummy_mask,fscal);
1025 /* Calculate temporary vectorial force */
1026 tx = _mm_mul_ps(fscal,dx00);
1027 ty = _mm_mul_ps(fscal,dy00);
1028 tz = _mm_mul_ps(fscal,dz00);
1030 /* Update vectorial force */
1031 fix0 = _mm_add_ps(fix0,tx);
1032 fiy0 = _mm_add_ps(fiy0,ty);
1033 fiz0 = _mm_add_ps(fiz0,tz);
1035 fjx0 = _mm_add_ps(fjx0,tx);
1036 fjy0 = _mm_add_ps(fjy0,ty);
1037 fjz0 = _mm_add_ps(fjz0,tz);
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1043 /* Compute parameters for interactions between i and j atoms */
1044 qq10 = _mm_mul_ps(iq1,jq0);
1046 /* REACTION-FIELD ELECTROSTATICS */
1047 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1051 fscal = _mm_andnot_ps(dummy_mask,fscal);
1053 /* Calculate temporary vectorial force */
1054 tx = _mm_mul_ps(fscal,dx10);
1055 ty = _mm_mul_ps(fscal,dy10);
1056 tz = _mm_mul_ps(fscal,dz10);
1058 /* Update vectorial force */
1059 fix1 = _mm_add_ps(fix1,tx);
1060 fiy1 = _mm_add_ps(fiy1,ty);
1061 fiz1 = _mm_add_ps(fiz1,tz);
1063 fjx0 = _mm_add_ps(fjx0,tx);
1064 fjy0 = _mm_add_ps(fjy0,ty);
1065 fjz0 = _mm_add_ps(fjz0,tz);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 /* Compute parameters for interactions between i and j atoms */
1072 qq20 = _mm_mul_ps(iq2,jq0);
1074 /* REACTION-FIELD ELECTROSTATICS */
1075 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1079 fscal = _mm_andnot_ps(dummy_mask,fscal);
1081 /* Calculate temporary vectorial force */
1082 tx = _mm_mul_ps(fscal,dx20);
1083 ty = _mm_mul_ps(fscal,dy20);
1084 tz = _mm_mul_ps(fscal,dz20);
1086 /* Update vectorial force */
1087 fix2 = _mm_add_ps(fix2,tx);
1088 fiy2 = _mm_add_ps(fiy2,ty);
1089 fiz2 = _mm_add_ps(fiz2,tz);
1091 fjx0 = _mm_add_ps(fjx0,tx);
1092 fjy0 = _mm_add_ps(fjy0,ty);
1093 fjz0 = _mm_add_ps(fjz0,tz);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 /* Compute parameters for interactions between i and j atoms */
1100 qq30 = _mm_mul_ps(iq3,jq0);
1102 /* REACTION-FIELD ELECTROSTATICS */
1103 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1107 fscal = _mm_andnot_ps(dummy_mask,fscal);
1109 /* Calculate temporary vectorial force */
1110 tx = _mm_mul_ps(fscal,dx30);
1111 ty = _mm_mul_ps(fscal,dy30);
1112 tz = _mm_mul_ps(fscal,dz30);
1114 /* Update vectorial force */
1115 fix3 = _mm_add_ps(fix3,tx);
1116 fiy3 = _mm_add_ps(fiy3,ty);
1117 fiz3 = _mm_add_ps(fiz3,tz);
1119 fjx0 = _mm_add_ps(fjx0,tx);
1120 fjy0 = _mm_add_ps(fjy0,ty);
1121 fjz0 = _mm_add_ps(fjz0,tz);
1123 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1124 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1125 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1126 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1128 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1130 /* Inner loop uses 108 flops */
1133 /* End of innermost loop */
1135 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1136 f+i_coord_offset,fshift+i_shift_offset);
1138 /* Increment number of inner iterations */
1139 inneriter += j_index_end - j_index_start;
1141 /* Outer loop uses 24 flops */
1144 /* Increment number of outer iterations */
1147 /* Update outer/inner flops */
1149 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*108);