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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(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_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_pd(fr->ic->k_rf);
123 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
124 crf = _mm_set1_pd(fr->ic->c_rf);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
129 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
130 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 jq0 = _mm_set1_pd(charge[inr+0]);
133 jq1 = _mm_set1_pd(charge[inr+1]);
134 jq2 = _mm_set1_pd(charge[inr+2]);
135 qq00 = _mm_mul_pd(iq0,jq0);
136 qq01 = _mm_mul_pd(iq0,jq1);
137 qq02 = _mm_mul_pd(iq0,jq2);
138 qq10 = _mm_mul_pd(iq1,jq0);
139 qq11 = _mm_mul_pd(iq1,jq1);
140 qq12 = _mm_mul_pd(iq1,jq2);
141 qq20 = _mm_mul_pd(iq2,jq0);
142 qq21 = _mm_mul_pd(iq2,jq1);
143 qq22 = _mm_mul_pd(iq2,jq2);
145 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
146 rcutoff_scalar = fr->rcoulomb;
147 rcutoff = _mm_set1_pd(rcutoff_scalar);
148 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
150 /* Avoid stupid compiler warnings */
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
176 fix0 = _mm_setzero_pd();
177 fiy0 = _mm_setzero_pd();
178 fiz0 = _mm_setzero_pd();
179 fix1 = _mm_setzero_pd();
180 fiy1 = _mm_setzero_pd();
181 fiz1 = _mm_setzero_pd();
182 fix2 = _mm_setzero_pd();
183 fiy2 = _mm_setzero_pd();
184 fiz2 = _mm_setzero_pd();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_pd();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
193 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
199 /* load j atom coordinates */
200 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
201 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_pd(ix0,jx0);
205 dy00 = _mm_sub_pd(iy0,jy0);
206 dz00 = _mm_sub_pd(iz0,jz0);
207 dx01 = _mm_sub_pd(ix0,jx1);
208 dy01 = _mm_sub_pd(iy0,jy1);
209 dz01 = _mm_sub_pd(iz0,jz1);
210 dx02 = _mm_sub_pd(ix0,jx2);
211 dy02 = _mm_sub_pd(iy0,jy2);
212 dz02 = _mm_sub_pd(iz0,jz2);
213 dx10 = _mm_sub_pd(ix1,jx0);
214 dy10 = _mm_sub_pd(iy1,jy0);
215 dz10 = _mm_sub_pd(iz1,jz0);
216 dx11 = _mm_sub_pd(ix1,jx1);
217 dy11 = _mm_sub_pd(iy1,jy1);
218 dz11 = _mm_sub_pd(iz1,jz1);
219 dx12 = _mm_sub_pd(ix1,jx2);
220 dy12 = _mm_sub_pd(iy1,jy2);
221 dz12 = _mm_sub_pd(iz1,jz2);
222 dx20 = _mm_sub_pd(ix2,jx0);
223 dy20 = _mm_sub_pd(iy2,jy0);
224 dz20 = _mm_sub_pd(iz2,jz0);
225 dx21 = _mm_sub_pd(ix2,jx1);
226 dy21 = _mm_sub_pd(iy2,jy1);
227 dz21 = _mm_sub_pd(iz2,jz1);
228 dx22 = _mm_sub_pd(ix2,jx2);
229 dy22 = _mm_sub_pd(iy2,jy2);
230 dz22 = _mm_sub_pd(iz2,jz2);
232 /* Calculate squared distance and things based on it */
233 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
234 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
235 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
236 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
237 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
238 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
239 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
240 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
241 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
243 rinv00 = gmx_mm_invsqrt_pd(rsq00);
244 rinv01 = gmx_mm_invsqrt_pd(rsq01);
245 rinv02 = gmx_mm_invsqrt_pd(rsq02);
246 rinv10 = gmx_mm_invsqrt_pd(rsq10);
247 rinv11 = gmx_mm_invsqrt_pd(rsq11);
248 rinv12 = gmx_mm_invsqrt_pd(rsq12);
249 rinv20 = gmx_mm_invsqrt_pd(rsq20);
250 rinv21 = gmx_mm_invsqrt_pd(rsq21);
251 rinv22 = gmx_mm_invsqrt_pd(rsq22);
253 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
254 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
255 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
256 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
257 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
258 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
259 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
260 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
261 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
263 fjx0 = _mm_setzero_pd();
264 fjy0 = _mm_setzero_pd();
265 fjz0 = _mm_setzero_pd();
266 fjx1 = _mm_setzero_pd();
267 fjy1 = _mm_setzero_pd();
268 fjz1 = _mm_setzero_pd();
269 fjx2 = _mm_setzero_pd();
270 fjy2 = _mm_setzero_pd();
271 fjz2 = _mm_setzero_pd();
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
277 if (gmx_mm_any_lt(rsq00,rcutoff2))
280 /* REACTION-FIELD ELECTROSTATICS */
281 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
282 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
284 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velec = _mm_and_pd(velec,cutoff_mask);
288 velecsum = _mm_add_pd(velecsum,velec);
292 fscal = _mm_and_pd(fscal,cutoff_mask);
294 /* Calculate temporary vectorial force */
295 tx = _mm_mul_pd(fscal,dx00);
296 ty = _mm_mul_pd(fscal,dy00);
297 tz = _mm_mul_pd(fscal,dz00);
299 /* Update vectorial force */
300 fix0 = _mm_add_pd(fix0,tx);
301 fiy0 = _mm_add_pd(fiy0,ty);
302 fiz0 = _mm_add_pd(fiz0,tz);
304 fjx0 = _mm_add_pd(fjx0,tx);
305 fjy0 = _mm_add_pd(fjy0,ty);
306 fjz0 = _mm_add_pd(fjz0,tz);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 if (gmx_mm_any_lt(rsq01,rcutoff2))
317 /* REACTION-FIELD ELECTROSTATICS */
318 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
319 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
321 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velec = _mm_and_pd(velec,cutoff_mask);
325 velecsum = _mm_add_pd(velecsum,velec);
329 fscal = _mm_and_pd(fscal,cutoff_mask);
331 /* Calculate temporary vectorial force */
332 tx = _mm_mul_pd(fscal,dx01);
333 ty = _mm_mul_pd(fscal,dy01);
334 tz = _mm_mul_pd(fscal,dz01);
336 /* Update vectorial force */
337 fix0 = _mm_add_pd(fix0,tx);
338 fiy0 = _mm_add_pd(fiy0,ty);
339 fiz0 = _mm_add_pd(fiz0,tz);
341 fjx1 = _mm_add_pd(fjx1,tx);
342 fjy1 = _mm_add_pd(fjy1,ty);
343 fjz1 = _mm_add_pd(fjz1,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 if (gmx_mm_any_lt(rsq02,rcutoff2))
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
356 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
358 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velec = _mm_and_pd(velec,cutoff_mask);
362 velecsum = _mm_add_pd(velecsum,velec);
366 fscal = _mm_and_pd(fscal,cutoff_mask);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_pd(fscal,dx02);
370 ty = _mm_mul_pd(fscal,dy02);
371 tz = _mm_mul_pd(fscal,dz02);
373 /* Update vectorial force */
374 fix0 = _mm_add_pd(fix0,tx);
375 fiy0 = _mm_add_pd(fiy0,ty);
376 fiz0 = _mm_add_pd(fiz0,tz);
378 fjx2 = _mm_add_pd(fjx2,tx);
379 fjy2 = _mm_add_pd(fjy2,ty);
380 fjz2 = _mm_add_pd(fjz2,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 if (gmx_mm_any_lt(rsq10,rcutoff2))
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
393 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
395 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velec = _mm_and_pd(velec,cutoff_mask);
399 velecsum = _mm_add_pd(velecsum,velec);
403 fscal = _mm_and_pd(fscal,cutoff_mask);
405 /* Calculate temporary vectorial force */
406 tx = _mm_mul_pd(fscal,dx10);
407 ty = _mm_mul_pd(fscal,dy10);
408 tz = _mm_mul_pd(fscal,dz10);
410 /* Update vectorial force */
411 fix1 = _mm_add_pd(fix1,tx);
412 fiy1 = _mm_add_pd(fiy1,ty);
413 fiz1 = _mm_add_pd(fiz1,tz);
415 fjx0 = _mm_add_pd(fjx0,tx);
416 fjy0 = _mm_add_pd(fjy0,ty);
417 fjz0 = _mm_add_pd(fjz0,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 if (gmx_mm_any_lt(rsq11,rcutoff2))
428 /* REACTION-FIELD ELECTROSTATICS */
429 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
430 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
432 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velec = _mm_and_pd(velec,cutoff_mask);
436 velecsum = _mm_add_pd(velecsum,velec);
440 fscal = _mm_and_pd(fscal,cutoff_mask);
442 /* Calculate temporary vectorial force */
443 tx = _mm_mul_pd(fscal,dx11);
444 ty = _mm_mul_pd(fscal,dy11);
445 tz = _mm_mul_pd(fscal,dz11);
447 /* Update vectorial force */
448 fix1 = _mm_add_pd(fix1,tx);
449 fiy1 = _mm_add_pd(fiy1,ty);
450 fiz1 = _mm_add_pd(fiz1,tz);
452 fjx1 = _mm_add_pd(fjx1,tx);
453 fjy1 = _mm_add_pd(fjy1,ty);
454 fjz1 = _mm_add_pd(fjz1,tz);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 if (gmx_mm_any_lt(rsq12,rcutoff2))
465 /* REACTION-FIELD ELECTROSTATICS */
466 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
467 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
469 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velec = _mm_and_pd(velec,cutoff_mask);
473 velecsum = _mm_add_pd(velecsum,velec);
477 fscal = _mm_and_pd(fscal,cutoff_mask);
479 /* Calculate temporary vectorial force */
480 tx = _mm_mul_pd(fscal,dx12);
481 ty = _mm_mul_pd(fscal,dy12);
482 tz = _mm_mul_pd(fscal,dz12);
484 /* Update vectorial force */
485 fix1 = _mm_add_pd(fix1,tx);
486 fiy1 = _mm_add_pd(fiy1,ty);
487 fiz1 = _mm_add_pd(fiz1,tz);
489 fjx2 = _mm_add_pd(fjx2,tx);
490 fjy2 = _mm_add_pd(fjy2,ty);
491 fjz2 = _mm_add_pd(fjz2,tz);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 if (gmx_mm_any_lt(rsq20,rcutoff2))
502 /* REACTION-FIELD ELECTROSTATICS */
503 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
504 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
506 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velec = _mm_and_pd(velec,cutoff_mask);
510 velecsum = _mm_add_pd(velecsum,velec);
514 fscal = _mm_and_pd(fscal,cutoff_mask);
516 /* Calculate temporary vectorial force */
517 tx = _mm_mul_pd(fscal,dx20);
518 ty = _mm_mul_pd(fscal,dy20);
519 tz = _mm_mul_pd(fscal,dz20);
521 /* Update vectorial force */
522 fix2 = _mm_add_pd(fix2,tx);
523 fiy2 = _mm_add_pd(fiy2,ty);
524 fiz2 = _mm_add_pd(fiz2,tz);
526 fjx0 = _mm_add_pd(fjx0,tx);
527 fjy0 = _mm_add_pd(fjy0,ty);
528 fjz0 = _mm_add_pd(fjz0,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 if (gmx_mm_any_lt(rsq21,rcutoff2))
539 /* REACTION-FIELD ELECTROSTATICS */
540 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
541 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
543 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
545 /* Update potential sum for this i atom from the interaction with this j atom. */
546 velec = _mm_and_pd(velec,cutoff_mask);
547 velecsum = _mm_add_pd(velecsum,velec);
551 fscal = _mm_and_pd(fscal,cutoff_mask);
553 /* Calculate temporary vectorial force */
554 tx = _mm_mul_pd(fscal,dx21);
555 ty = _mm_mul_pd(fscal,dy21);
556 tz = _mm_mul_pd(fscal,dz21);
558 /* Update vectorial force */
559 fix2 = _mm_add_pd(fix2,tx);
560 fiy2 = _mm_add_pd(fiy2,ty);
561 fiz2 = _mm_add_pd(fiz2,tz);
563 fjx1 = _mm_add_pd(fjx1,tx);
564 fjy1 = _mm_add_pd(fjy1,ty);
565 fjz1 = _mm_add_pd(fjz1,tz);
569 /**************************
570 * CALCULATE INTERACTIONS *
571 **************************/
573 if (gmx_mm_any_lt(rsq22,rcutoff2))
576 /* REACTION-FIELD ELECTROSTATICS */
577 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
578 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
580 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm_and_pd(velec,cutoff_mask);
584 velecsum = _mm_add_pd(velecsum,velec);
588 fscal = _mm_and_pd(fscal,cutoff_mask);
590 /* Calculate temporary vectorial force */
591 tx = _mm_mul_pd(fscal,dx22);
592 ty = _mm_mul_pd(fscal,dy22);
593 tz = _mm_mul_pd(fscal,dz22);
595 /* Update vectorial force */
596 fix2 = _mm_add_pd(fix2,tx);
597 fiy2 = _mm_add_pd(fiy2,ty);
598 fiz2 = _mm_add_pd(fiz2,tz);
600 fjx2 = _mm_add_pd(fjx2,tx);
601 fjy2 = _mm_add_pd(fjy2,ty);
602 fjz2 = _mm_add_pd(fjz2,tz);
606 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
608 /* Inner loop uses 324 flops */
615 j_coord_offsetA = DIM*jnrA;
617 /* load j atom coordinates */
618 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
619 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
621 /* Calculate displacement vector */
622 dx00 = _mm_sub_pd(ix0,jx0);
623 dy00 = _mm_sub_pd(iy0,jy0);
624 dz00 = _mm_sub_pd(iz0,jz0);
625 dx01 = _mm_sub_pd(ix0,jx1);
626 dy01 = _mm_sub_pd(iy0,jy1);
627 dz01 = _mm_sub_pd(iz0,jz1);
628 dx02 = _mm_sub_pd(ix0,jx2);
629 dy02 = _mm_sub_pd(iy0,jy2);
630 dz02 = _mm_sub_pd(iz0,jz2);
631 dx10 = _mm_sub_pd(ix1,jx0);
632 dy10 = _mm_sub_pd(iy1,jy0);
633 dz10 = _mm_sub_pd(iz1,jz0);
634 dx11 = _mm_sub_pd(ix1,jx1);
635 dy11 = _mm_sub_pd(iy1,jy1);
636 dz11 = _mm_sub_pd(iz1,jz1);
637 dx12 = _mm_sub_pd(ix1,jx2);
638 dy12 = _mm_sub_pd(iy1,jy2);
639 dz12 = _mm_sub_pd(iz1,jz2);
640 dx20 = _mm_sub_pd(ix2,jx0);
641 dy20 = _mm_sub_pd(iy2,jy0);
642 dz20 = _mm_sub_pd(iz2,jz0);
643 dx21 = _mm_sub_pd(ix2,jx1);
644 dy21 = _mm_sub_pd(iy2,jy1);
645 dz21 = _mm_sub_pd(iz2,jz1);
646 dx22 = _mm_sub_pd(ix2,jx2);
647 dy22 = _mm_sub_pd(iy2,jy2);
648 dz22 = _mm_sub_pd(iz2,jz2);
650 /* Calculate squared distance and things based on it */
651 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
652 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
653 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
654 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
655 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
656 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
657 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
658 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
659 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
661 rinv00 = gmx_mm_invsqrt_pd(rsq00);
662 rinv01 = gmx_mm_invsqrt_pd(rsq01);
663 rinv02 = gmx_mm_invsqrt_pd(rsq02);
664 rinv10 = gmx_mm_invsqrt_pd(rsq10);
665 rinv11 = gmx_mm_invsqrt_pd(rsq11);
666 rinv12 = gmx_mm_invsqrt_pd(rsq12);
667 rinv20 = gmx_mm_invsqrt_pd(rsq20);
668 rinv21 = gmx_mm_invsqrt_pd(rsq21);
669 rinv22 = gmx_mm_invsqrt_pd(rsq22);
671 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
672 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
673 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
674 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
675 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
676 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
677 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
678 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
679 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
681 fjx0 = _mm_setzero_pd();
682 fjy0 = _mm_setzero_pd();
683 fjz0 = _mm_setzero_pd();
684 fjx1 = _mm_setzero_pd();
685 fjy1 = _mm_setzero_pd();
686 fjz1 = _mm_setzero_pd();
687 fjx2 = _mm_setzero_pd();
688 fjy2 = _mm_setzero_pd();
689 fjz2 = _mm_setzero_pd();
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
695 if (gmx_mm_any_lt(rsq00,rcutoff2))
698 /* REACTION-FIELD ELECTROSTATICS */
699 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
700 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
702 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
704 /* Update potential sum for this i atom from the interaction with this j atom. */
705 velec = _mm_and_pd(velec,cutoff_mask);
706 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
707 velecsum = _mm_add_pd(velecsum,velec);
711 fscal = _mm_and_pd(fscal,cutoff_mask);
713 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
715 /* Calculate temporary vectorial force */
716 tx = _mm_mul_pd(fscal,dx00);
717 ty = _mm_mul_pd(fscal,dy00);
718 tz = _mm_mul_pd(fscal,dz00);
720 /* Update vectorial force */
721 fix0 = _mm_add_pd(fix0,tx);
722 fiy0 = _mm_add_pd(fiy0,ty);
723 fiz0 = _mm_add_pd(fiz0,tz);
725 fjx0 = _mm_add_pd(fjx0,tx);
726 fjy0 = _mm_add_pd(fjy0,ty);
727 fjz0 = _mm_add_pd(fjz0,tz);
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 if (gmx_mm_any_lt(rsq01,rcutoff2))
738 /* REACTION-FIELD ELECTROSTATICS */
739 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
740 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
742 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velec = _mm_and_pd(velec,cutoff_mask);
746 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
747 velecsum = _mm_add_pd(velecsum,velec);
751 fscal = _mm_and_pd(fscal,cutoff_mask);
753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
755 /* Calculate temporary vectorial force */
756 tx = _mm_mul_pd(fscal,dx01);
757 ty = _mm_mul_pd(fscal,dy01);
758 tz = _mm_mul_pd(fscal,dz01);
760 /* Update vectorial force */
761 fix0 = _mm_add_pd(fix0,tx);
762 fiy0 = _mm_add_pd(fiy0,ty);
763 fiz0 = _mm_add_pd(fiz0,tz);
765 fjx1 = _mm_add_pd(fjx1,tx);
766 fjy1 = _mm_add_pd(fjy1,ty);
767 fjz1 = _mm_add_pd(fjz1,tz);
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
775 if (gmx_mm_any_lt(rsq02,rcutoff2))
778 /* REACTION-FIELD ELECTROSTATICS */
779 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
780 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
782 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
784 /* Update potential sum for this i atom from the interaction with this j atom. */
785 velec = _mm_and_pd(velec,cutoff_mask);
786 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
787 velecsum = _mm_add_pd(velecsum,velec);
791 fscal = _mm_and_pd(fscal,cutoff_mask);
793 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
795 /* Calculate temporary vectorial force */
796 tx = _mm_mul_pd(fscal,dx02);
797 ty = _mm_mul_pd(fscal,dy02);
798 tz = _mm_mul_pd(fscal,dz02);
800 /* Update vectorial force */
801 fix0 = _mm_add_pd(fix0,tx);
802 fiy0 = _mm_add_pd(fiy0,ty);
803 fiz0 = _mm_add_pd(fiz0,tz);
805 fjx2 = _mm_add_pd(fjx2,tx);
806 fjy2 = _mm_add_pd(fjy2,ty);
807 fjz2 = _mm_add_pd(fjz2,tz);
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 if (gmx_mm_any_lt(rsq10,rcutoff2))
818 /* REACTION-FIELD ELECTROSTATICS */
819 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
820 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
822 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
824 /* Update potential sum for this i atom from the interaction with this j atom. */
825 velec = _mm_and_pd(velec,cutoff_mask);
826 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
827 velecsum = _mm_add_pd(velecsum,velec);
831 fscal = _mm_and_pd(fscal,cutoff_mask);
833 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
835 /* Calculate temporary vectorial force */
836 tx = _mm_mul_pd(fscal,dx10);
837 ty = _mm_mul_pd(fscal,dy10);
838 tz = _mm_mul_pd(fscal,dz10);
840 /* Update vectorial force */
841 fix1 = _mm_add_pd(fix1,tx);
842 fiy1 = _mm_add_pd(fiy1,ty);
843 fiz1 = _mm_add_pd(fiz1,tz);
845 fjx0 = _mm_add_pd(fjx0,tx);
846 fjy0 = _mm_add_pd(fjy0,ty);
847 fjz0 = _mm_add_pd(fjz0,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 if (gmx_mm_any_lt(rsq11,rcutoff2))
858 /* REACTION-FIELD ELECTROSTATICS */
859 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
860 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
862 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
864 /* Update potential sum for this i atom from the interaction with this j atom. */
865 velec = _mm_and_pd(velec,cutoff_mask);
866 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
867 velecsum = _mm_add_pd(velecsum,velec);
871 fscal = _mm_and_pd(fscal,cutoff_mask);
873 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
875 /* Calculate temporary vectorial force */
876 tx = _mm_mul_pd(fscal,dx11);
877 ty = _mm_mul_pd(fscal,dy11);
878 tz = _mm_mul_pd(fscal,dz11);
880 /* Update vectorial force */
881 fix1 = _mm_add_pd(fix1,tx);
882 fiy1 = _mm_add_pd(fiy1,ty);
883 fiz1 = _mm_add_pd(fiz1,tz);
885 fjx1 = _mm_add_pd(fjx1,tx);
886 fjy1 = _mm_add_pd(fjy1,ty);
887 fjz1 = _mm_add_pd(fjz1,tz);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 if (gmx_mm_any_lt(rsq12,rcutoff2))
898 /* REACTION-FIELD ELECTROSTATICS */
899 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
900 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
902 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
904 /* Update potential sum for this i atom from the interaction with this j atom. */
905 velec = _mm_and_pd(velec,cutoff_mask);
906 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
907 velecsum = _mm_add_pd(velecsum,velec);
911 fscal = _mm_and_pd(fscal,cutoff_mask);
913 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
915 /* Calculate temporary vectorial force */
916 tx = _mm_mul_pd(fscal,dx12);
917 ty = _mm_mul_pd(fscal,dy12);
918 tz = _mm_mul_pd(fscal,dz12);
920 /* Update vectorial force */
921 fix1 = _mm_add_pd(fix1,tx);
922 fiy1 = _mm_add_pd(fiy1,ty);
923 fiz1 = _mm_add_pd(fiz1,tz);
925 fjx2 = _mm_add_pd(fjx2,tx);
926 fjy2 = _mm_add_pd(fjy2,ty);
927 fjz2 = _mm_add_pd(fjz2,tz);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 if (gmx_mm_any_lt(rsq20,rcutoff2))
938 /* REACTION-FIELD ELECTROSTATICS */
939 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
940 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
942 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
944 /* Update potential sum for this i atom from the interaction with this j atom. */
945 velec = _mm_and_pd(velec,cutoff_mask);
946 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
947 velecsum = _mm_add_pd(velecsum,velec);
951 fscal = _mm_and_pd(fscal,cutoff_mask);
953 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
955 /* Calculate temporary vectorial force */
956 tx = _mm_mul_pd(fscal,dx20);
957 ty = _mm_mul_pd(fscal,dy20);
958 tz = _mm_mul_pd(fscal,dz20);
960 /* Update vectorial force */
961 fix2 = _mm_add_pd(fix2,tx);
962 fiy2 = _mm_add_pd(fiy2,ty);
963 fiz2 = _mm_add_pd(fiz2,tz);
965 fjx0 = _mm_add_pd(fjx0,tx);
966 fjy0 = _mm_add_pd(fjy0,ty);
967 fjz0 = _mm_add_pd(fjz0,tz);
971 /**************************
972 * CALCULATE INTERACTIONS *
973 **************************/
975 if (gmx_mm_any_lt(rsq21,rcutoff2))
978 /* REACTION-FIELD ELECTROSTATICS */
979 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
980 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
982 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
984 /* Update potential sum for this i atom from the interaction with this j atom. */
985 velec = _mm_and_pd(velec,cutoff_mask);
986 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
987 velecsum = _mm_add_pd(velecsum,velec);
991 fscal = _mm_and_pd(fscal,cutoff_mask);
993 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_pd(fscal,dx21);
997 ty = _mm_mul_pd(fscal,dy21);
998 tz = _mm_mul_pd(fscal,dz21);
1000 /* Update vectorial force */
1001 fix2 = _mm_add_pd(fix2,tx);
1002 fiy2 = _mm_add_pd(fiy2,ty);
1003 fiz2 = _mm_add_pd(fiz2,tz);
1005 fjx1 = _mm_add_pd(fjx1,tx);
1006 fjy1 = _mm_add_pd(fjy1,ty);
1007 fjz1 = _mm_add_pd(fjz1,tz);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 if (gmx_mm_any_lt(rsq22,rcutoff2))
1018 /* REACTION-FIELD ELECTROSTATICS */
1019 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1020 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1022 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1024 /* Update potential sum for this i atom from the interaction with this j atom. */
1025 velec = _mm_and_pd(velec,cutoff_mask);
1026 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1027 velecsum = _mm_add_pd(velecsum,velec);
1031 fscal = _mm_and_pd(fscal,cutoff_mask);
1033 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1035 /* Calculate temporary vectorial force */
1036 tx = _mm_mul_pd(fscal,dx22);
1037 ty = _mm_mul_pd(fscal,dy22);
1038 tz = _mm_mul_pd(fscal,dz22);
1040 /* Update vectorial force */
1041 fix2 = _mm_add_pd(fix2,tx);
1042 fiy2 = _mm_add_pd(fiy2,ty);
1043 fiz2 = _mm_add_pd(fiz2,tz);
1045 fjx2 = _mm_add_pd(fjx2,tx);
1046 fjy2 = _mm_add_pd(fjy2,ty);
1047 fjz2 = _mm_add_pd(fjz2,tz);
1051 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1053 /* Inner loop uses 324 flops */
1056 /* End of innermost loop */
1058 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1059 f+i_coord_offset,fshift+i_shift_offset);
1062 /* Update potential energies */
1063 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1065 /* Increment number of inner iterations */
1066 inneriter += j_index_end - j_index_start;
1068 /* Outer loop uses 19 flops */
1071 /* Increment number of outer iterations */
1074 /* Update outer/inner flops */
1076 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*324);
1079 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse2_double
1080 * Electrostatics interaction: ReactionField
1081 * VdW interaction: None
1082 * Geometry: Water3-Water3
1083 * Calculate force/pot: Force
1086 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse2_double
1087 (t_nblist * gmx_restrict nlist,
1088 rvec * gmx_restrict xx,
1089 rvec * gmx_restrict ff,
1090 t_forcerec * gmx_restrict fr,
1091 t_mdatoms * gmx_restrict mdatoms,
1092 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1093 t_nrnb * gmx_restrict nrnb)
1095 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1096 * just 0 for non-waters.
1097 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1098 * jnr indices corresponding to data put in the four positions in the SIMD register.
1100 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1101 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1103 int j_coord_offsetA,j_coord_offsetB;
1104 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1105 real rcutoff_scalar;
1106 real *shiftvec,*fshift,*x,*f;
1107 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1109 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1111 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1113 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1114 int vdwjidx0A,vdwjidx0B;
1115 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1116 int vdwjidx1A,vdwjidx1B;
1117 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1118 int vdwjidx2A,vdwjidx2B;
1119 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1120 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1121 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1122 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1123 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1124 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1125 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1126 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1127 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1128 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1129 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1131 __m128d dummy_mask,cutoff_mask;
1132 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1133 __m128d one = _mm_set1_pd(1.0);
1134 __m128d two = _mm_set1_pd(2.0);
1140 jindex = nlist->jindex;
1142 shiftidx = nlist->shift;
1144 shiftvec = fr->shift_vec[0];
1145 fshift = fr->fshift[0];
1146 facel = _mm_set1_pd(fr->epsfac);
1147 charge = mdatoms->chargeA;
1148 krf = _mm_set1_pd(fr->ic->k_rf);
1149 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1150 crf = _mm_set1_pd(fr->ic->c_rf);
1152 /* Setup water-specific parameters */
1153 inr = nlist->iinr[0];
1154 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1155 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1156 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1158 jq0 = _mm_set1_pd(charge[inr+0]);
1159 jq1 = _mm_set1_pd(charge[inr+1]);
1160 jq2 = _mm_set1_pd(charge[inr+2]);
1161 qq00 = _mm_mul_pd(iq0,jq0);
1162 qq01 = _mm_mul_pd(iq0,jq1);
1163 qq02 = _mm_mul_pd(iq0,jq2);
1164 qq10 = _mm_mul_pd(iq1,jq0);
1165 qq11 = _mm_mul_pd(iq1,jq1);
1166 qq12 = _mm_mul_pd(iq1,jq2);
1167 qq20 = _mm_mul_pd(iq2,jq0);
1168 qq21 = _mm_mul_pd(iq2,jq1);
1169 qq22 = _mm_mul_pd(iq2,jq2);
1171 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1172 rcutoff_scalar = fr->rcoulomb;
1173 rcutoff = _mm_set1_pd(rcutoff_scalar);
1174 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1176 /* Avoid stupid compiler warnings */
1178 j_coord_offsetA = 0;
1179 j_coord_offsetB = 0;
1184 /* Start outer loop over neighborlists */
1185 for(iidx=0; iidx<nri; iidx++)
1187 /* Load shift vector for this list */
1188 i_shift_offset = DIM*shiftidx[iidx];
1190 /* Load limits for loop over neighbors */
1191 j_index_start = jindex[iidx];
1192 j_index_end = jindex[iidx+1];
1194 /* Get outer coordinate index */
1196 i_coord_offset = DIM*inr;
1198 /* Load i particle coords and add shift vector */
1199 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1200 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1202 fix0 = _mm_setzero_pd();
1203 fiy0 = _mm_setzero_pd();
1204 fiz0 = _mm_setzero_pd();
1205 fix1 = _mm_setzero_pd();
1206 fiy1 = _mm_setzero_pd();
1207 fiz1 = _mm_setzero_pd();
1208 fix2 = _mm_setzero_pd();
1209 fiy2 = _mm_setzero_pd();
1210 fiz2 = _mm_setzero_pd();
1212 /* Start inner kernel loop */
1213 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1216 /* Get j neighbor index, and coordinate index */
1218 jnrB = jjnr[jidx+1];
1219 j_coord_offsetA = DIM*jnrA;
1220 j_coord_offsetB = DIM*jnrB;
1222 /* load j atom coordinates */
1223 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1224 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1226 /* Calculate displacement vector */
1227 dx00 = _mm_sub_pd(ix0,jx0);
1228 dy00 = _mm_sub_pd(iy0,jy0);
1229 dz00 = _mm_sub_pd(iz0,jz0);
1230 dx01 = _mm_sub_pd(ix0,jx1);
1231 dy01 = _mm_sub_pd(iy0,jy1);
1232 dz01 = _mm_sub_pd(iz0,jz1);
1233 dx02 = _mm_sub_pd(ix0,jx2);
1234 dy02 = _mm_sub_pd(iy0,jy2);
1235 dz02 = _mm_sub_pd(iz0,jz2);
1236 dx10 = _mm_sub_pd(ix1,jx0);
1237 dy10 = _mm_sub_pd(iy1,jy0);
1238 dz10 = _mm_sub_pd(iz1,jz0);
1239 dx11 = _mm_sub_pd(ix1,jx1);
1240 dy11 = _mm_sub_pd(iy1,jy1);
1241 dz11 = _mm_sub_pd(iz1,jz1);
1242 dx12 = _mm_sub_pd(ix1,jx2);
1243 dy12 = _mm_sub_pd(iy1,jy2);
1244 dz12 = _mm_sub_pd(iz1,jz2);
1245 dx20 = _mm_sub_pd(ix2,jx0);
1246 dy20 = _mm_sub_pd(iy2,jy0);
1247 dz20 = _mm_sub_pd(iz2,jz0);
1248 dx21 = _mm_sub_pd(ix2,jx1);
1249 dy21 = _mm_sub_pd(iy2,jy1);
1250 dz21 = _mm_sub_pd(iz2,jz1);
1251 dx22 = _mm_sub_pd(ix2,jx2);
1252 dy22 = _mm_sub_pd(iy2,jy2);
1253 dz22 = _mm_sub_pd(iz2,jz2);
1255 /* Calculate squared distance and things based on it */
1256 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1257 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1258 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1259 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1260 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1261 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1262 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1263 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1264 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1266 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1267 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1268 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1269 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1270 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1271 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1272 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1273 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1274 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1276 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1277 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1278 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1279 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1280 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1281 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1282 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1283 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1284 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1286 fjx0 = _mm_setzero_pd();
1287 fjy0 = _mm_setzero_pd();
1288 fjz0 = _mm_setzero_pd();
1289 fjx1 = _mm_setzero_pd();
1290 fjy1 = _mm_setzero_pd();
1291 fjz1 = _mm_setzero_pd();
1292 fjx2 = _mm_setzero_pd();
1293 fjy2 = _mm_setzero_pd();
1294 fjz2 = _mm_setzero_pd();
1296 /**************************
1297 * CALCULATE INTERACTIONS *
1298 **************************/
1300 if (gmx_mm_any_lt(rsq00,rcutoff2))
1303 /* REACTION-FIELD ELECTROSTATICS */
1304 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1306 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1310 fscal = _mm_and_pd(fscal,cutoff_mask);
1312 /* Calculate temporary vectorial force */
1313 tx = _mm_mul_pd(fscal,dx00);
1314 ty = _mm_mul_pd(fscal,dy00);
1315 tz = _mm_mul_pd(fscal,dz00);
1317 /* Update vectorial force */
1318 fix0 = _mm_add_pd(fix0,tx);
1319 fiy0 = _mm_add_pd(fiy0,ty);
1320 fiz0 = _mm_add_pd(fiz0,tz);
1322 fjx0 = _mm_add_pd(fjx0,tx);
1323 fjy0 = _mm_add_pd(fjy0,ty);
1324 fjz0 = _mm_add_pd(fjz0,tz);
1328 /**************************
1329 * CALCULATE INTERACTIONS *
1330 **************************/
1332 if (gmx_mm_any_lt(rsq01,rcutoff2))
1335 /* REACTION-FIELD ELECTROSTATICS */
1336 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1338 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1342 fscal = _mm_and_pd(fscal,cutoff_mask);
1344 /* Calculate temporary vectorial force */
1345 tx = _mm_mul_pd(fscal,dx01);
1346 ty = _mm_mul_pd(fscal,dy01);
1347 tz = _mm_mul_pd(fscal,dz01);
1349 /* Update vectorial force */
1350 fix0 = _mm_add_pd(fix0,tx);
1351 fiy0 = _mm_add_pd(fiy0,ty);
1352 fiz0 = _mm_add_pd(fiz0,tz);
1354 fjx1 = _mm_add_pd(fjx1,tx);
1355 fjy1 = _mm_add_pd(fjy1,ty);
1356 fjz1 = _mm_add_pd(fjz1,tz);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 if (gmx_mm_any_lt(rsq02,rcutoff2))
1367 /* REACTION-FIELD ELECTROSTATICS */
1368 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1370 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1374 fscal = _mm_and_pd(fscal,cutoff_mask);
1376 /* Calculate temporary vectorial force */
1377 tx = _mm_mul_pd(fscal,dx02);
1378 ty = _mm_mul_pd(fscal,dy02);
1379 tz = _mm_mul_pd(fscal,dz02);
1381 /* Update vectorial force */
1382 fix0 = _mm_add_pd(fix0,tx);
1383 fiy0 = _mm_add_pd(fiy0,ty);
1384 fiz0 = _mm_add_pd(fiz0,tz);
1386 fjx2 = _mm_add_pd(fjx2,tx);
1387 fjy2 = _mm_add_pd(fjy2,ty);
1388 fjz2 = _mm_add_pd(fjz2,tz);
1392 /**************************
1393 * CALCULATE INTERACTIONS *
1394 **************************/
1396 if (gmx_mm_any_lt(rsq10,rcutoff2))
1399 /* REACTION-FIELD ELECTROSTATICS */
1400 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1402 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1406 fscal = _mm_and_pd(fscal,cutoff_mask);
1408 /* Calculate temporary vectorial force */
1409 tx = _mm_mul_pd(fscal,dx10);
1410 ty = _mm_mul_pd(fscal,dy10);
1411 tz = _mm_mul_pd(fscal,dz10);
1413 /* Update vectorial force */
1414 fix1 = _mm_add_pd(fix1,tx);
1415 fiy1 = _mm_add_pd(fiy1,ty);
1416 fiz1 = _mm_add_pd(fiz1,tz);
1418 fjx0 = _mm_add_pd(fjx0,tx);
1419 fjy0 = _mm_add_pd(fjy0,ty);
1420 fjz0 = _mm_add_pd(fjz0,tz);
1424 /**************************
1425 * CALCULATE INTERACTIONS *
1426 **************************/
1428 if (gmx_mm_any_lt(rsq11,rcutoff2))
1431 /* REACTION-FIELD ELECTROSTATICS */
1432 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1434 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1438 fscal = _mm_and_pd(fscal,cutoff_mask);
1440 /* Calculate temporary vectorial force */
1441 tx = _mm_mul_pd(fscal,dx11);
1442 ty = _mm_mul_pd(fscal,dy11);
1443 tz = _mm_mul_pd(fscal,dz11);
1445 /* Update vectorial force */
1446 fix1 = _mm_add_pd(fix1,tx);
1447 fiy1 = _mm_add_pd(fiy1,ty);
1448 fiz1 = _mm_add_pd(fiz1,tz);
1450 fjx1 = _mm_add_pd(fjx1,tx);
1451 fjy1 = _mm_add_pd(fjy1,ty);
1452 fjz1 = _mm_add_pd(fjz1,tz);
1456 /**************************
1457 * CALCULATE INTERACTIONS *
1458 **************************/
1460 if (gmx_mm_any_lt(rsq12,rcutoff2))
1463 /* REACTION-FIELD ELECTROSTATICS */
1464 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1466 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1470 fscal = _mm_and_pd(fscal,cutoff_mask);
1472 /* Calculate temporary vectorial force */
1473 tx = _mm_mul_pd(fscal,dx12);
1474 ty = _mm_mul_pd(fscal,dy12);
1475 tz = _mm_mul_pd(fscal,dz12);
1477 /* Update vectorial force */
1478 fix1 = _mm_add_pd(fix1,tx);
1479 fiy1 = _mm_add_pd(fiy1,ty);
1480 fiz1 = _mm_add_pd(fiz1,tz);
1482 fjx2 = _mm_add_pd(fjx2,tx);
1483 fjy2 = _mm_add_pd(fjy2,ty);
1484 fjz2 = _mm_add_pd(fjz2,tz);
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1492 if (gmx_mm_any_lt(rsq20,rcutoff2))
1495 /* REACTION-FIELD ELECTROSTATICS */
1496 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1498 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1502 fscal = _mm_and_pd(fscal,cutoff_mask);
1504 /* Calculate temporary vectorial force */
1505 tx = _mm_mul_pd(fscal,dx20);
1506 ty = _mm_mul_pd(fscal,dy20);
1507 tz = _mm_mul_pd(fscal,dz20);
1509 /* Update vectorial force */
1510 fix2 = _mm_add_pd(fix2,tx);
1511 fiy2 = _mm_add_pd(fiy2,ty);
1512 fiz2 = _mm_add_pd(fiz2,tz);
1514 fjx0 = _mm_add_pd(fjx0,tx);
1515 fjy0 = _mm_add_pd(fjy0,ty);
1516 fjz0 = _mm_add_pd(fjz0,tz);
1520 /**************************
1521 * CALCULATE INTERACTIONS *
1522 **************************/
1524 if (gmx_mm_any_lt(rsq21,rcutoff2))
1527 /* REACTION-FIELD ELECTROSTATICS */
1528 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1530 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1534 fscal = _mm_and_pd(fscal,cutoff_mask);
1536 /* Calculate temporary vectorial force */
1537 tx = _mm_mul_pd(fscal,dx21);
1538 ty = _mm_mul_pd(fscal,dy21);
1539 tz = _mm_mul_pd(fscal,dz21);
1541 /* Update vectorial force */
1542 fix2 = _mm_add_pd(fix2,tx);
1543 fiy2 = _mm_add_pd(fiy2,ty);
1544 fiz2 = _mm_add_pd(fiz2,tz);
1546 fjx1 = _mm_add_pd(fjx1,tx);
1547 fjy1 = _mm_add_pd(fjy1,ty);
1548 fjz1 = _mm_add_pd(fjz1,tz);
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1556 if (gmx_mm_any_lt(rsq22,rcutoff2))
1559 /* REACTION-FIELD ELECTROSTATICS */
1560 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1562 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1566 fscal = _mm_and_pd(fscal,cutoff_mask);
1568 /* Calculate temporary vectorial force */
1569 tx = _mm_mul_pd(fscal,dx22);
1570 ty = _mm_mul_pd(fscal,dy22);
1571 tz = _mm_mul_pd(fscal,dz22);
1573 /* Update vectorial force */
1574 fix2 = _mm_add_pd(fix2,tx);
1575 fiy2 = _mm_add_pd(fiy2,ty);
1576 fiz2 = _mm_add_pd(fiz2,tz);
1578 fjx2 = _mm_add_pd(fjx2,tx);
1579 fjy2 = _mm_add_pd(fjy2,ty);
1580 fjz2 = _mm_add_pd(fjz2,tz);
1584 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1586 /* Inner loop uses 270 flops */
1589 if(jidx<j_index_end)
1593 j_coord_offsetA = DIM*jnrA;
1595 /* load j atom coordinates */
1596 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1597 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1599 /* Calculate displacement vector */
1600 dx00 = _mm_sub_pd(ix0,jx0);
1601 dy00 = _mm_sub_pd(iy0,jy0);
1602 dz00 = _mm_sub_pd(iz0,jz0);
1603 dx01 = _mm_sub_pd(ix0,jx1);
1604 dy01 = _mm_sub_pd(iy0,jy1);
1605 dz01 = _mm_sub_pd(iz0,jz1);
1606 dx02 = _mm_sub_pd(ix0,jx2);
1607 dy02 = _mm_sub_pd(iy0,jy2);
1608 dz02 = _mm_sub_pd(iz0,jz2);
1609 dx10 = _mm_sub_pd(ix1,jx0);
1610 dy10 = _mm_sub_pd(iy1,jy0);
1611 dz10 = _mm_sub_pd(iz1,jz0);
1612 dx11 = _mm_sub_pd(ix1,jx1);
1613 dy11 = _mm_sub_pd(iy1,jy1);
1614 dz11 = _mm_sub_pd(iz1,jz1);
1615 dx12 = _mm_sub_pd(ix1,jx2);
1616 dy12 = _mm_sub_pd(iy1,jy2);
1617 dz12 = _mm_sub_pd(iz1,jz2);
1618 dx20 = _mm_sub_pd(ix2,jx0);
1619 dy20 = _mm_sub_pd(iy2,jy0);
1620 dz20 = _mm_sub_pd(iz2,jz0);
1621 dx21 = _mm_sub_pd(ix2,jx1);
1622 dy21 = _mm_sub_pd(iy2,jy1);
1623 dz21 = _mm_sub_pd(iz2,jz1);
1624 dx22 = _mm_sub_pd(ix2,jx2);
1625 dy22 = _mm_sub_pd(iy2,jy2);
1626 dz22 = _mm_sub_pd(iz2,jz2);
1628 /* Calculate squared distance and things based on it */
1629 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1630 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1631 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1632 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1633 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1634 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1635 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1636 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1637 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1639 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1640 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1641 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1642 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1643 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1644 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1645 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1646 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1647 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1649 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1650 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1651 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1652 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1653 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1654 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1655 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1656 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1657 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1659 fjx0 = _mm_setzero_pd();
1660 fjy0 = _mm_setzero_pd();
1661 fjz0 = _mm_setzero_pd();
1662 fjx1 = _mm_setzero_pd();
1663 fjy1 = _mm_setzero_pd();
1664 fjz1 = _mm_setzero_pd();
1665 fjx2 = _mm_setzero_pd();
1666 fjy2 = _mm_setzero_pd();
1667 fjz2 = _mm_setzero_pd();
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1673 if (gmx_mm_any_lt(rsq00,rcutoff2))
1676 /* REACTION-FIELD ELECTROSTATICS */
1677 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1679 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1683 fscal = _mm_and_pd(fscal,cutoff_mask);
1685 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_pd(fscal,dx00);
1689 ty = _mm_mul_pd(fscal,dy00);
1690 tz = _mm_mul_pd(fscal,dz00);
1692 /* Update vectorial force */
1693 fix0 = _mm_add_pd(fix0,tx);
1694 fiy0 = _mm_add_pd(fiy0,ty);
1695 fiz0 = _mm_add_pd(fiz0,tz);
1697 fjx0 = _mm_add_pd(fjx0,tx);
1698 fjy0 = _mm_add_pd(fjy0,ty);
1699 fjz0 = _mm_add_pd(fjz0,tz);
1703 /**************************
1704 * CALCULATE INTERACTIONS *
1705 **************************/
1707 if (gmx_mm_any_lt(rsq01,rcutoff2))
1710 /* REACTION-FIELD ELECTROSTATICS */
1711 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1713 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1717 fscal = _mm_and_pd(fscal,cutoff_mask);
1719 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1721 /* Calculate temporary vectorial force */
1722 tx = _mm_mul_pd(fscal,dx01);
1723 ty = _mm_mul_pd(fscal,dy01);
1724 tz = _mm_mul_pd(fscal,dz01);
1726 /* Update vectorial force */
1727 fix0 = _mm_add_pd(fix0,tx);
1728 fiy0 = _mm_add_pd(fiy0,ty);
1729 fiz0 = _mm_add_pd(fiz0,tz);
1731 fjx1 = _mm_add_pd(fjx1,tx);
1732 fjy1 = _mm_add_pd(fjy1,ty);
1733 fjz1 = _mm_add_pd(fjz1,tz);
1737 /**************************
1738 * CALCULATE INTERACTIONS *
1739 **************************/
1741 if (gmx_mm_any_lt(rsq02,rcutoff2))
1744 /* REACTION-FIELD ELECTROSTATICS */
1745 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1747 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1751 fscal = _mm_and_pd(fscal,cutoff_mask);
1753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1755 /* Calculate temporary vectorial force */
1756 tx = _mm_mul_pd(fscal,dx02);
1757 ty = _mm_mul_pd(fscal,dy02);
1758 tz = _mm_mul_pd(fscal,dz02);
1760 /* Update vectorial force */
1761 fix0 = _mm_add_pd(fix0,tx);
1762 fiy0 = _mm_add_pd(fiy0,ty);
1763 fiz0 = _mm_add_pd(fiz0,tz);
1765 fjx2 = _mm_add_pd(fjx2,tx);
1766 fjy2 = _mm_add_pd(fjy2,ty);
1767 fjz2 = _mm_add_pd(fjz2,tz);
1771 /**************************
1772 * CALCULATE INTERACTIONS *
1773 **************************/
1775 if (gmx_mm_any_lt(rsq10,rcutoff2))
1778 /* REACTION-FIELD ELECTROSTATICS */
1779 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1781 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1785 fscal = _mm_and_pd(fscal,cutoff_mask);
1787 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1789 /* Calculate temporary vectorial force */
1790 tx = _mm_mul_pd(fscal,dx10);
1791 ty = _mm_mul_pd(fscal,dy10);
1792 tz = _mm_mul_pd(fscal,dz10);
1794 /* Update vectorial force */
1795 fix1 = _mm_add_pd(fix1,tx);
1796 fiy1 = _mm_add_pd(fiy1,ty);
1797 fiz1 = _mm_add_pd(fiz1,tz);
1799 fjx0 = _mm_add_pd(fjx0,tx);
1800 fjy0 = _mm_add_pd(fjy0,ty);
1801 fjz0 = _mm_add_pd(fjz0,tz);
1805 /**************************
1806 * CALCULATE INTERACTIONS *
1807 **************************/
1809 if (gmx_mm_any_lt(rsq11,rcutoff2))
1812 /* REACTION-FIELD ELECTROSTATICS */
1813 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1815 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1819 fscal = _mm_and_pd(fscal,cutoff_mask);
1821 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1823 /* Calculate temporary vectorial force */
1824 tx = _mm_mul_pd(fscal,dx11);
1825 ty = _mm_mul_pd(fscal,dy11);
1826 tz = _mm_mul_pd(fscal,dz11);
1828 /* Update vectorial force */
1829 fix1 = _mm_add_pd(fix1,tx);
1830 fiy1 = _mm_add_pd(fiy1,ty);
1831 fiz1 = _mm_add_pd(fiz1,tz);
1833 fjx1 = _mm_add_pd(fjx1,tx);
1834 fjy1 = _mm_add_pd(fjy1,ty);
1835 fjz1 = _mm_add_pd(fjz1,tz);
1839 /**************************
1840 * CALCULATE INTERACTIONS *
1841 **************************/
1843 if (gmx_mm_any_lt(rsq12,rcutoff2))
1846 /* REACTION-FIELD ELECTROSTATICS */
1847 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1849 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1853 fscal = _mm_and_pd(fscal,cutoff_mask);
1855 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1857 /* Calculate temporary vectorial force */
1858 tx = _mm_mul_pd(fscal,dx12);
1859 ty = _mm_mul_pd(fscal,dy12);
1860 tz = _mm_mul_pd(fscal,dz12);
1862 /* Update vectorial force */
1863 fix1 = _mm_add_pd(fix1,tx);
1864 fiy1 = _mm_add_pd(fiy1,ty);
1865 fiz1 = _mm_add_pd(fiz1,tz);
1867 fjx2 = _mm_add_pd(fjx2,tx);
1868 fjy2 = _mm_add_pd(fjy2,ty);
1869 fjz2 = _mm_add_pd(fjz2,tz);
1873 /**************************
1874 * CALCULATE INTERACTIONS *
1875 **************************/
1877 if (gmx_mm_any_lt(rsq20,rcutoff2))
1880 /* REACTION-FIELD ELECTROSTATICS */
1881 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1883 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1887 fscal = _mm_and_pd(fscal,cutoff_mask);
1889 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1891 /* Calculate temporary vectorial force */
1892 tx = _mm_mul_pd(fscal,dx20);
1893 ty = _mm_mul_pd(fscal,dy20);
1894 tz = _mm_mul_pd(fscal,dz20);
1896 /* Update vectorial force */
1897 fix2 = _mm_add_pd(fix2,tx);
1898 fiy2 = _mm_add_pd(fiy2,ty);
1899 fiz2 = _mm_add_pd(fiz2,tz);
1901 fjx0 = _mm_add_pd(fjx0,tx);
1902 fjy0 = _mm_add_pd(fjy0,ty);
1903 fjz0 = _mm_add_pd(fjz0,tz);
1907 /**************************
1908 * CALCULATE INTERACTIONS *
1909 **************************/
1911 if (gmx_mm_any_lt(rsq21,rcutoff2))
1914 /* REACTION-FIELD ELECTROSTATICS */
1915 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1917 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1921 fscal = _mm_and_pd(fscal,cutoff_mask);
1923 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1925 /* Calculate temporary vectorial force */
1926 tx = _mm_mul_pd(fscal,dx21);
1927 ty = _mm_mul_pd(fscal,dy21);
1928 tz = _mm_mul_pd(fscal,dz21);
1930 /* Update vectorial force */
1931 fix2 = _mm_add_pd(fix2,tx);
1932 fiy2 = _mm_add_pd(fiy2,ty);
1933 fiz2 = _mm_add_pd(fiz2,tz);
1935 fjx1 = _mm_add_pd(fjx1,tx);
1936 fjy1 = _mm_add_pd(fjy1,ty);
1937 fjz1 = _mm_add_pd(fjz1,tz);
1941 /**************************
1942 * CALCULATE INTERACTIONS *
1943 **************************/
1945 if (gmx_mm_any_lt(rsq22,rcutoff2))
1948 /* REACTION-FIELD ELECTROSTATICS */
1949 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1951 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1955 fscal = _mm_and_pd(fscal,cutoff_mask);
1957 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1959 /* Calculate temporary vectorial force */
1960 tx = _mm_mul_pd(fscal,dx22);
1961 ty = _mm_mul_pd(fscal,dy22);
1962 tz = _mm_mul_pd(fscal,dz22);
1964 /* Update vectorial force */
1965 fix2 = _mm_add_pd(fix2,tx);
1966 fiy2 = _mm_add_pd(fiy2,ty);
1967 fiz2 = _mm_add_pd(fiz2,tz);
1969 fjx2 = _mm_add_pd(fjx2,tx);
1970 fjy2 = _mm_add_pd(fjy2,ty);
1971 fjz2 = _mm_add_pd(fjz2,tz);
1975 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1977 /* Inner loop uses 270 flops */
1980 /* End of innermost loop */
1982 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1983 f+i_coord_offset,fshift+i_shift_offset);
1985 /* Increment number of inner iterations */
1986 inneriter += j_index_end - j_index_start;
1988 /* Outer loop uses 18 flops */
1991 /* Increment number of outer iterations */
1994 /* Update outer/inner flops */
1996 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);