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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse4_1_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse4_1_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = _mm_set1_pd(fr->ic->k_rf);
122 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
123 crf = _mm_set1_pd(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* Avoid stupid compiler warnings */
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
161 fix0 = _mm_setzero_pd();
162 fiy0 = _mm_setzero_pd();
163 fiz0 = _mm_setzero_pd();
164 fix1 = _mm_setzero_pd();
165 fiy1 = _mm_setzero_pd();
166 fiz1 = _mm_setzero_pd();
167 fix2 = _mm_setzero_pd();
168 fiy2 = _mm_setzero_pd();
169 fiz2 = _mm_setzero_pd();
170 fix3 = _mm_setzero_pd();
171 fiy3 = _mm_setzero_pd();
172 fiz3 = _mm_setzero_pd();
174 /* Reset potential sums */
175 velecsum = _mm_setzero_pd();
176 vvdwsum = _mm_setzero_pd();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
182 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
188 /* load j atom coordinates */
189 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_pd(ix0,jx0);
194 dy00 = _mm_sub_pd(iy0,jy0);
195 dz00 = _mm_sub_pd(iz0,jz0);
196 dx10 = _mm_sub_pd(ix1,jx0);
197 dy10 = _mm_sub_pd(iy1,jy0);
198 dz10 = _mm_sub_pd(iz1,jz0);
199 dx20 = _mm_sub_pd(ix2,jx0);
200 dy20 = _mm_sub_pd(iy2,jy0);
201 dz20 = _mm_sub_pd(iz2,jz0);
202 dx30 = _mm_sub_pd(ix3,jx0);
203 dy30 = _mm_sub_pd(iy3,jy0);
204 dz30 = _mm_sub_pd(iz3,jz0);
206 /* Calculate squared distance and things based on it */
207 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
208 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
209 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
210 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
212 rinv10 = gmx_mm_invsqrt_pd(rsq10);
213 rinv20 = gmx_mm_invsqrt_pd(rsq20);
214 rinv30 = gmx_mm_invsqrt_pd(rsq30);
216 rinvsq00 = gmx_mm_inv_pd(rsq00);
217 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
218 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
219 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
221 /* Load parameters for j particles */
222 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
223 vdwjidx0A = 2*vdwtype[jnrA+0];
224 vdwjidx0B = 2*vdwtype[jnrB+0];
226 fjx0 = _mm_setzero_pd();
227 fjy0 = _mm_setzero_pd();
228 fjz0 = _mm_setzero_pd();
230 /**************************
231 * CALCULATE INTERACTIONS *
232 **************************/
234 /* Compute parameters for interactions between i and j atoms */
235 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
236 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
238 /* LENNARD-JONES DISPERSION/REPULSION */
240 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
241 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
242 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
243 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
244 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
251 /* Calculate temporary vectorial force */
252 tx = _mm_mul_pd(fscal,dx00);
253 ty = _mm_mul_pd(fscal,dy00);
254 tz = _mm_mul_pd(fscal,dz00);
256 /* Update vectorial force */
257 fix0 = _mm_add_pd(fix0,tx);
258 fiy0 = _mm_add_pd(fiy0,ty);
259 fiz0 = _mm_add_pd(fiz0,tz);
261 fjx0 = _mm_add_pd(fjx0,tx);
262 fjy0 = _mm_add_pd(fjy0,ty);
263 fjz0 = _mm_add_pd(fjz0,tz);
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 /* Compute parameters for interactions between i and j atoms */
270 qq10 = _mm_mul_pd(iq1,jq0);
272 /* REACTION-FIELD ELECTROSTATICS */
273 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
274 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velecsum = _mm_add_pd(velecsum,velec);
281 /* Calculate temporary vectorial force */
282 tx = _mm_mul_pd(fscal,dx10);
283 ty = _mm_mul_pd(fscal,dy10);
284 tz = _mm_mul_pd(fscal,dz10);
286 /* Update vectorial force */
287 fix1 = _mm_add_pd(fix1,tx);
288 fiy1 = _mm_add_pd(fiy1,ty);
289 fiz1 = _mm_add_pd(fiz1,tz);
291 fjx0 = _mm_add_pd(fjx0,tx);
292 fjy0 = _mm_add_pd(fjy0,ty);
293 fjz0 = _mm_add_pd(fjz0,tz);
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 /* Compute parameters for interactions between i and j atoms */
300 qq20 = _mm_mul_pd(iq2,jq0);
302 /* REACTION-FIELD ELECTROSTATICS */
303 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
304 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velecsum = _mm_add_pd(velecsum,velec);
311 /* Calculate temporary vectorial force */
312 tx = _mm_mul_pd(fscal,dx20);
313 ty = _mm_mul_pd(fscal,dy20);
314 tz = _mm_mul_pd(fscal,dz20);
316 /* Update vectorial force */
317 fix2 = _mm_add_pd(fix2,tx);
318 fiy2 = _mm_add_pd(fiy2,ty);
319 fiz2 = _mm_add_pd(fiz2,tz);
321 fjx0 = _mm_add_pd(fjx0,tx);
322 fjy0 = _mm_add_pd(fjy0,ty);
323 fjz0 = _mm_add_pd(fjz0,tz);
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 /* Compute parameters for interactions between i and j atoms */
330 qq30 = _mm_mul_pd(iq3,jq0);
332 /* REACTION-FIELD ELECTROSTATICS */
333 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
334 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velecsum = _mm_add_pd(velecsum,velec);
341 /* Calculate temporary vectorial force */
342 tx = _mm_mul_pd(fscal,dx30);
343 ty = _mm_mul_pd(fscal,dy30);
344 tz = _mm_mul_pd(fscal,dz30);
346 /* Update vectorial force */
347 fix3 = _mm_add_pd(fix3,tx);
348 fiy3 = _mm_add_pd(fiy3,ty);
349 fiz3 = _mm_add_pd(fiz3,tz);
351 fjx0 = _mm_add_pd(fjx0,tx);
352 fjy0 = _mm_add_pd(fjy0,ty);
353 fjz0 = _mm_add_pd(fjz0,tz);
355 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
357 /* Inner loop uses 131 flops */
364 j_coord_offsetA = DIM*jnrA;
366 /* load j atom coordinates */
367 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
370 /* Calculate displacement vector */
371 dx00 = _mm_sub_pd(ix0,jx0);
372 dy00 = _mm_sub_pd(iy0,jy0);
373 dz00 = _mm_sub_pd(iz0,jz0);
374 dx10 = _mm_sub_pd(ix1,jx0);
375 dy10 = _mm_sub_pd(iy1,jy0);
376 dz10 = _mm_sub_pd(iz1,jz0);
377 dx20 = _mm_sub_pd(ix2,jx0);
378 dy20 = _mm_sub_pd(iy2,jy0);
379 dz20 = _mm_sub_pd(iz2,jz0);
380 dx30 = _mm_sub_pd(ix3,jx0);
381 dy30 = _mm_sub_pd(iy3,jy0);
382 dz30 = _mm_sub_pd(iz3,jz0);
384 /* Calculate squared distance and things based on it */
385 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
386 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
387 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
388 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
390 rinv10 = gmx_mm_invsqrt_pd(rsq10);
391 rinv20 = gmx_mm_invsqrt_pd(rsq20);
392 rinv30 = gmx_mm_invsqrt_pd(rsq30);
394 rinvsq00 = gmx_mm_inv_pd(rsq00);
395 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
396 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
397 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
399 /* Load parameters for j particles */
400 jq0 = _mm_load_sd(charge+jnrA+0);
401 vdwjidx0A = 2*vdwtype[jnrA+0];
403 fjx0 = _mm_setzero_pd();
404 fjy0 = _mm_setzero_pd();
405 fjz0 = _mm_setzero_pd();
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 /* Compute parameters for interactions between i and j atoms */
412 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
414 /* LENNARD-JONES DISPERSION/REPULSION */
416 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
417 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
418 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
419 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
420 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
424 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
428 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
430 /* Calculate temporary vectorial force */
431 tx = _mm_mul_pd(fscal,dx00);
432 ty = _mm_mul_pd(fscal,dy00);
433 tz = _mm_mul_pd(fscal,dz00);
435 /* Update vectorial force */
436 fix0 = _mm_add_pd(fix0,tx);
437 fiy0 = _mm_add_pd(fiy0,ty);
438 fiz0 = _mm_add_pd(fiz0,tz);
440 fjx0 = _mm_add_pd(fjx0,tx);
441 fjy0 = _mm_add_pd(fjy0,ty);
442 fjz0 = _mm_add_pd(fjz0,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 /* Compute parameters for interactions between i and j atoms */
449 qq10 = _mm_mul_pd(iq1,jq0);
451 /* REACTION-FIELD ELECTROSTATICS */
452 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
453 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
457 velecsum = _mm_add_pd(velecsum,velec);
461 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
463 /* Calculate temporary vectorial force */
464 tx = _mm_mul_pd(fscal,dx10);
465 ty = _mm_mul_pd(fscal,dy10);
466 tz = _mm_mul_pd(fscal,dz10);
468 /* Update vectorial force */
469 fix1 = _mm_add_pd(fix1,tx);
470 fiy1 = _mm_add_pd(fiy1,ty);
471 fiz1 = _mm_add_pd(fiz1,tz);
473 fjx0 = _mm_add_pd(fjx0,tx);
474 fjy0 = _mm_add_pd(fjy0,ty);
475 fjz0 = _mm_add_pd(fjz0,tz);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 /* Compute parameters for interactions between i and j atoms */
482 qq20 = _mm_mul_pd(iq2,jq0);
484 /* REACTION-FIELD ELECTROSTATICS */
485 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
486 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
490 velecsum = _mm_add_pd(velecsum,velec);
494 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
496 /* Calculate temporary vectorial force */
497 tx = _mm_mul_pd(fscal,dx20);
498 ty = _mm_mul_pd(fscal,dy20);
499 tz = _mm_mul_pd(fscal,dz20);
501 /* Update vectorial force */
502 fix2 = _mm_add_pd(fix2,tx);
503 fiy2 = _mm_add_pd(fiy2,ty);
504 fiz2 = _mm_add_pd(fiz2,tz);
506 fjx0 = _mm_add_pd(fjx0,tx);
507 fjy0 = _mm_add_pd(fjy0,ty);
508 fjz0 = _mm_add_pd(fjz0,tz);
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 /* Compute parameters for interactions between i and j atoms */
515 qq30 = _mm_mul_pd(iq3,jq0);
517 /* REACTION-FIELD ELECTROSTATICS */
518 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
519 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
523 velecsum = _mm_add_pd(velecsum,velec);
527 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_pd(fscal,dx30);
531 ty = _mm_mul_pd(fscal,dy30);
532 tz = _mm_mul_pd(fscal,dz30);
534 /* Update vectorial force */
535 fix3 = _mm_add_pd(fix3,tx);
536 fiy3 = _mm_add_pd(fiy3,ty);
537 fiz3 = _mm_add_pd(fiz3,tz);
539 fjx0 = _mm_add_pd(fjx0,tx);
540 fjy0 = _mm_add_pd(fjy0,ty);
541 fjz0 = _mm_add_pd(fjz0,tz);
543 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
545 /* Inner loop uses 131 flops */
548 /* End of innermost loop */
550 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
551 f+i_coord_offset,fshift+i_shift_offset);
554 /* Update potential energies */
555 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
556 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
558 /* Increment number of inner iterations */
559 inneriter += j_index_end - j_index_start;
561 /* Outer loop uses 26 flops */
564 /* Increment number of outer iterations */
567 /* Update outer/inner flops */
569 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
572 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_double
573 * Electrostatics interaction: ReactionField
574 * VdW interaction: LennardJones
575 * Geometry: Water4-Particle
576 * Calculate force/pot: Force
579 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_double
580 (t_nblist * gmx_restrict nlist,
581 rvec * gmx_restrict xx,
582 rvec * gmx_restrict ff,
583 t_forcerec * gmx_restrict fr,
584 t_mdatoms * gmx_restrict mdatoms,
585 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
586 t_nrnb * gmx_restrict nrnb)
588 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
589 * just 0 for non-waters.
590 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
591 * jnr indices corresponding to data put in the four positions in the SIMD register.
593 int i_shift_offset,i_coord_offset,outeriter,inneriter;
594 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
596 int j_coord_offsetA,j_coord_offsetB;
597 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
599 real *shiftvec,*fshift,*x,*f;
600 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
602 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
604 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
606 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
608 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
609 int vdwjidx0A,vdwjidx0B;
610 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
611 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
612 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
613 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
614 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
615 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
618 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
621 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
622 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
623 __m128d dummy_mask,cutoff_mask;
624 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
625 __m128d one = _mm_set1_pd(1.0);
626 __m128d two = _mm_set1_pd(2.0);
632 jindex = nlist->jindex;
634 shiftidx = nlist->shift;
636 shiftvec = fr->shift_vec[0];
637 fshift = fr->fshift[0];
638 facel = _mm_set1_pd(fr->epsfac);
639 charge = mdatoms->chargeA;
640 krf = _mm_set1_pd(fr->ic->k_rf);
641 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
642 crf = _mm_set1_pd(fr->ic->c_rf);
643 nvdwtype = fr->ntype;
645 vdwtype = mdatoms->typeA;
647 /* Setup water-specific parameters */
648 inr = nlist->iinr[0];
649 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
650 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
651 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
652 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
654 /* Avoid stupid compiler warnings */
662 /* Start outer loop over neighborlists */
663 for(iidx=0; iidx<nri; iidx++)
665 /* Load shift vector for this list */
666 i_shift_offset = DIM*shiftidx[iidx];
668 /* Load limits for loop over neighbors */
669 j_index_start = jindex[iidx];
670 j_index_end = jindex[iidx+1];
672 /* Get outer coordinate index */
674 i_coord_offset = DIM*inr;
676 /* Load i particle coords and add shift vector */
677 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
678 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
680 fix0 = _mm_setzero_pd();
681 fiy0 = _mm_setzero_pd();
682 fiz0 = _mm_setzero_pd();
683 fix1 = _mm_setzero_pd();
684 fiy1 = _mm_setzero_pd();
685 fiz1 = _mm_setzero_pd();
686 fix2 = _mm_setzero_pd();
687 fiy2 = _mm_setzero_pd();
688 fiz2 = _mm_setzero_pd();
689 fix3 = _mm_setzero_pd();
690 fiy3 = _mm_setzero_pd();
691 fiz3 = _mm_setzero_pd();
693 /* Start inner kernel loop */
694 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
697 /* Get j neighbor index, and coordinate index */
700 j_coord_offsetA = DIM*jnrA;
701 j_coord_offsetB = DIM*jnrB;
703 /* load j atom coordinates */
704 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
707 /* Calculate displacement vector */
708 dx00 = _mm_sub_pd(ix0,jx0);
709 dy00 = _mm_sub_pd(iy0,jy0);
710 dz00 = _mm_sub_pd(iz0,jz0);
711 dx10 = _mm_sub_pd(ix1,jx0);
712 dy10 = _mm_sub_pd(iy1,jy0);
713 dz10 = _mm_sub_pd(iz1,jz0);
714 dx20 = _mm_sub_pd(ix2,jx0);
715 dy20 = _mm_sub_pd(iy2,jy0);
716 dz20 = _mm_sub_pd(iz2,jz0);
717 dx30 = _mm_sub_pd(ix3,jx0);
718 dy30 = _mm_sub_pd(iy3,jy0);
719 dz30 = _mm_sub_pd(iz3,jz0);
721 /* Calculate squared distance and things based on it */
722 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
723 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
724 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
725 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
727 rinv10 = gmx_mm_invsqrt_pd(rsq10);
728 rinv20 = gmx_mm_invsqrt_pd(rsq20);
729 rinv30 = gmx_mm_invsqrt_pd(rsq30);
731 rinvsq00 = gmx_mm_inv_pd(rsq00);
732 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
733 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
734 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
736 /* Load parameters for j particles */
737 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
738 vdwjidx0A = 2*vdwtype[jnrA+0];
739 vdwjidx0B = 2*vdwtype[jnrB+0];
741 fjx0 = _mm_setzero_pd();
742 fjy0 = _mm_setzero_pd();
743 fjz0 = _mm_setzero_pd();
745 /**************************
746 * CALCULATE INTERACTIONS *
747 **************************/
749 /* Compute parameters for interactions between i and j atoms */
750 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
751 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
753 /* LENNARD-JONES DISPERSION/REPULSION */
755 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
756 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
760 /* Calculate temporary vectorial force */
761 tx = _mm_mul_pd(fscal,dx00);
762 ty = _mm_mul_pd(fscal,dy00);
763 tz = _mm_mul_pd(fscal,dz00);
765 /* Update vectorial force */
766 fix0 = _mm_add_pd(fix0,tx);
767 fiy0 = _mm_add_pd(fiy0,ty);
768 fiz0 = _mm_add_pd(fiz0,tz);
770 fjx0 = _mm_add_pd(fjx0,tx);
771 fjy0 = _mm_add_pd(fjy0,ty);
772 fjz0 = _mm_add_pd(fjz0,tz);
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 /* Compute parameters for interactions between i and j atoms */
779 qq10 = _mm_mul_pd(iq1,jq0);
781 /* REACTION-FIELD ELECTROSTATICS */
782 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
786 /* Calculate temporary vectorial force */
787 tx = _mm_mul_pd(fscal,dx10);
788 ty = _mm_mul_pd(fscal,dy10);
789 tz = _mm_mul_pd(fscal,dz10);
791 /* Update vectorial force */
792 fix1 = _mm_add_pd(fix1,tx);
793 fiy1 = _mm_add_pd(fiy1,ty);
794 fiz1 = _mm_add_pd(fiz1,tz);
796 fjx0 = _mm_add_pd(fjx0,tx);
797 fjy0 = _mm_add_pd(fjy0,ty);
798 fjz0 = _mm_add_pd(fjz0,tz);
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
804 /* Compute parameters for interactions between i and j atoms */
805 qq20 = _mm_mul_pd(iq2,jq0);
807 /* REACTION-FIELD ELECTROSTATICS */
808 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
812 /* Calculate temporary vectorial force */
813 tx = _mm_mul_pd(fscal,dx20);
814 ty = _mm_mul_pd(fscal,dy20);
815 tz = _mm_mul_pd(fscal,dz20);
817 /* Update vectorial force */
818 fix2 = _mm_add_pd(fix2,tx);
819 fiy2 = _mm_add_pd(fiy2,ty);
820 fiz2 = _mm_add_pd(fiz2,tz);
822 fjx0 = _mm_add_pd(fjx0,tx);
823 fjy0 = _mm_add_pd(fjy0,ty);
824 fjz0 = _mm_add_pd(fjz0,tz);
826 /**************************
827 * CALCULATE INTERACTIONS *
828 **************************/
830 /* Compute parameters for interactions between i and j atoms */
831 qq30 = _mm_mul_pd(iq3,jq0);
833 /* REACTION-FIELD ELECTROSTATICS */
834 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
838 /* Calculate temporary vectorial force */
839 tx = _mm_mul_pd(fscal,dx30);
840 ty = _mm_mul_pd(fscal,dy30);
841 tz = _mm_mul_pd(fscal,dz30);
843 /* Update vectorial force */
844 fix3 = _mm_add_pd(fix3,tx);
845 fiy3 = _mm_add_pd(fiy3,ty);
846 fiz3 = _mm_add_pd(fiz3,tz);
848 fjx0 = _mm_add_pd(fjx0,tx);
849 fjy0 = _mm_add_pd(fjy0,ty);
850 fjz0 = _mm_add_pd(fjz0,tz);
852 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
854 /* Inner loop uses 111 flops */
861 j_coord_offsetA = DIM*jnrA;
863 /* load j atom coordinates */
864 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
867 /* Calculate displacement vector */
868 dx00 = _mm_sub_pd(ix0,jx0);
869 dy00 = _mm_sub_pd(iy0,jy0);
870 dz00 = _mm_sub_pd(iz0,jz0);
871 dx10 = _mm_sub_pd(ix1,jx0);
872 dy10 = _mm_sub_pd(iy1,jy0);
873 dz10 = _mm_sub_pd(iz1,jz0);
874 dx20 = _mm_sub_pd(ix2,jx0);
875 dy20 = _mm_sub_pd(iy2,jy0);
876 dz20 = _mm_sub_pd(iz2,jz0);
877 dx30 = _mm_sub_pd(ix3,jx0);
878 dy30 = _mm_sub_pd(iy3,jy0);
879 dz30 = _mm_sub_pd(iz3,jz0);
881 /* Calculate squared distance and things based on it */
882 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
883 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
884 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
885 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
887 rinv10 = gmx_mm_invsqrt_pd(rsq10);
888 rinv20 = gmx_mm_invsqrt_pd(rsq20);
889 rinv30 = gmx_mm_invsqrt_pd(rsq30);
891 rinvsq00 = gmx_mm_inv_pd(rsq00);
892 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
893 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
894 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
896 /* Load parameters for j particles */
897 jq0 = _mm_load_sd(charge+jnrA+0);
898 vdwjidx0A = 2*vdwtype[jnrA+0];
900 fjx0 = _mm_setzero_pd();
901 fjy0 = _mm_setzero_pd();
902 fjz0 = _mm_setzero_pd();
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 /* Compute parameters for interactions between i and j atoms */
909 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
911 /* LENNARD-JONES DISPERSION/REPULSION */
913 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
914 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
918 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
920 /* Calculate temporary vectorial force */
921 tx = _mm_mul_pd(fscal,dx00);
922 ty = _mm_mul_pd(fscal,dy00);
923 tz = _mm_mul_pd(fscal,dz00);
925 /* Update vectorial force */
926 fix0 = _mm_add_pd(fix0,tx);
927 fiy0 = _mm_add_pd(fiy0,ty);
928 fiz0 = _mm_add_pd(fiz0,tz);
930 fjx0 = _mm_add_pd(fjx0,tx);
931 fjy0 = _mm_add_pd(fjy0,ty);
932 fjz0 = _mm_add_pd(fjz0,tz);
934 /**************************
935 * CALCULATE INTERACTIONS *
936 **************************/
938 /* Compute parameters for interactions between i and j atoms */
939 qq10 = _mm_mul_pd(iq1,jq0);
941 /* REACTION-FIELD ELECTROSTATICS */
942 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
946 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
948 /* Calculate temporary vectorial force */
949 tx = _mm_mul_pd(fscal,dx10);
950 ty = _mm_mul_pd(fscal,dy10);
951 tz = _mm_mul_pd(fscal,dz10);
953 /* Update vectorial force */
954 fix1 = _mm_add_pd(fix1,tx);
955 fiy1 = _mm_add_pd(fiy1,ty);
956 fiz1 = _mm_add_pd(fiz1,tz);
958 fjx0 = _mm_add_pd(fjx0,tx);
959 fjy0 = _mm_add_pd(fjy0,ty);
960 fjz0 = _mm_add_pd(fjz0,tz);
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 /* Compute parameters for interactions between i and j atoms */
967 qq20 = _mm_mul_pd(iq2,jq0);
969 /* REACTION-FIELD ELECTROSTATICS */
970 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
974 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
976 /* Calculate temporary vectorial force */
977 tx = _mm_mul_pd(fscal,dx20);
978 ty = _mm_mul_pd(fscal,dy20);
979 tz = _mm_mul_pd(fscal,dz20);
981 /* Update vectorial force */
982 fix2 = _mm_add_pd(fix2,tx);
983 fiy2 = _mm_add_pd(fiy2,ty);
984 fiz2 = _mm_add_pd(fiz2,tz);
986 fjx0 = _mm_add_pd(fjx0,tx);
987 fjy0 = _mm_add_pd(fjy0,ty);
988 fjz0 = _mm_add_pd(fjz0,tz);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 /* Compute parameters for interactions between i and j atoms */
995 qq30 = _mm_mul_pd(iq3,jq0);
997 /* REACTION-FIELD ELECTROSTATICS */
998 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1002 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1004 /* Calculate temporary vectorial force */
1005 tx = _mm_mul_pd(fscal,dx30);
1006 ty = _mm_mul_pd(fscal,dy30);
1007 tz = _mm_mul_pd(fscal,dz30);
1009 /* Update vectorial force */
1010 fix3 = _mm_add_pd(fix3,tx);
1011 fiy3 = _mm_add_pd(fiy3,ty);
1012 fiz3 = _mm_add_pd(fiz3,tz);
1014 fjx0 = _mm_add_pd(fjx0,tx);
1015 fjy0 = _mm_add_pd(fjy0,ty);
1016 fjz0 = _mm_add_pd(fjz0,tz);
1018 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1020 /* Inner loop uses 111 flops */
1023 /* End of innermost loop */
1025 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1026 f+i_coord_offset,fshift+i_shift_offset);
1028 /* Increment number of inner iterations */
1029 inneriter += j_index_end - j_index_start;
1031 /* Outer loop uses 24 flops */
1034 /* Increment number of outer iterations */
1037 /* Update outer/inner flops */
1039 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);