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36 * Note: this file was generated by the GROMACS sse4_1_double 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_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse4_1_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse4_1_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_pd(fr->ic->k_rf);
121 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm_set1_pd(fr->ic->c_rf);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
127 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
128 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
130 jq0 = _mm_set1_pd(charge[inr+0]);
131 jq1 = _mm_set1_pd(charge[inr+1]);
132 jq2 = _mm_set1_pd(charge[inr+2]);
133 qq00 = _mm_mul_pd(iq0,jq0);
134 qq01 = _mm_mul_pd(iq0,jq1);
135 qq02 = _mm_mul_pd(iq0,jq2);
136 qq10 = _mm_mul_pd(iq1,jq0);
137 qq11 = _mm_mul_pd(iq1,jq1);
138 qq12 = _mm_mul_pd(iq1,jq2);
139 qq20 = _mm_mul_pd(iq2,jq0);
140 qq21 = _mm_mul_pd(iq2,jq1);
141 qq22 = _mm_mul_pd(iq2,jq2);
143 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
144 rcutoff_scalar = fr->rcoulomb;
145 rcutoff = _mm_set1_pd(rcutoff_scalar);
146 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
148 /* Avoid stupid compiler warnings */
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
174 fix0 = _mm_setzero_pd();
175 fiy0 = _mm_setzero_pd();
176 fiz0 = _mm_setzero_pd();
177 fix1 = _mm_setzero_pd();
178 fiy1 = _mm_setzero_pd();
179 fiz1 = _mm_setzero_pd();
180 fix2 = _mm_setzero_pd();
181 fiy2 = _mm_setzero_pd();
182 fiz2 = _mm_setzero_pd();
184 /* Reset potential sums */
185 velecsum = _mm_setzero_pd();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
191 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
197 /* load j atom coordinates */
198 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
201 /* Calculate displacement vector */
202 dx00 = _mm_sub_pd(ix0,jx0);
203 dy00 = _mm_sub_pd(iy0,jy0);
204 dz00 = _mm_sub_pd(iz0,jz0);
205 dx01 = _mm_sub_pd(ix0,jx1);
206 dy01 = _mm_sub_pd(iy0,jy1);
207 dz01 = _mm_sub_pd(iz0,jz1);
208 dx02 = _mm_sub_pd(ix0,jx2);
209 dy02 = _mm_sub_pd(iy0,jy2);
210 dz02 = _mm_sub_pd(iz0,jz2);
211 dx10 = _mm_sub_pd(ix1,jx0);
212 dy10 = _mm_sub_pd(iy1,jy0);
213 dz10 = _mm_sub_pd(iz1,jz0);
214 dx11 = _mm_sub_pd(ix1,jx1);
215 dy11 = _mm_sub_pd(iy1,jy1);
216 dz11 = _mm_sub_pd(iz1,jz1);
217 dx12 = _mm_sub_pd(ix1,jx2);
218 dy12 = _mm_sub_pd(iy1,jy2);
219 dz12 = _mm_sub_pd(iz1,jz2);
220 dx20 = _mm_sub_pd(ix2,jx0);
221 dy20 = _mm_sub_pd(iy2,jy0);
222 dz20 = _mm_sub_pd(iz2,jz0);
223 dx21 = _mm_sub_pd(ix2,jx1);
224 dy21 = _mm_sub_pd(iy2,jy1);
225 dz21 = _mm_sub_pd(iz2,jz1);
226 dx22 = _mm_sub_pd(ix2,jx2);
227 dy22 = _mm_sub_pd(iy2,jy2);
228 dz22 = _mm_sub_pd(iz2,jz2);
230 /* Calculate squared distance and things based on it */
231 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
232 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
233 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
234 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
235 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
236 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
237 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
238 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
239 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
241 rinv00 = gmx_mm_invsqrt_pd(rsq00);
242 rinv01 = gmx_mm_invsqrt_pd(rsq01);
243 rinv02 = gmx_mm_invsqrt_pd(rsq02);
244 rinv10 = gmx_mm_invsqrt_pd(rsq10);
245 rinv11 = gmx_mm_invsqrt_pd(rsq11);
246 rinv12 = gmx_mm_invsqrt_pd(rsq12);
247 rinv20 = gmx_mm_invsqrt_pd(rsq20);
248 rinv21 = gmx_mm_invsqrt_pd(rsq21);
249 rinv22 = gmx_mm_invsqrt_pd(rsq22);
251 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
252 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
253 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
254 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
255 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
256 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
257 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
258 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
259 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
261 fjx0 = _mm_setzero_pd();
262 fjy0 = _mm_setzero_pd();
263 fjz0 = _mm_setzero_pd();
264 fjx1 = _mm_setzero_pd();
265 fjy1 = _mm_setzero_pd();
266 fjz1 = _mm_setzero_pd();
267 fjx2 = _mm_setzero_pd();
268 fjy2 = _mm_setzero_pd();
269 fjz2 = _mm_setzero_pd();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 if (gmx_mm_any_lt(rsq00,rcutoff2))
278 /* REACTION-FIELD ELECTROSTATICS */
279 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
280 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
282 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velec = _mm_and_pd(velec,cutoff_mask);
286 velecsum = _mm_add_pd(velecsum,velec);
290 fscal = _mm_and_pd(fscal,cutoff_mask);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_pd(fscal,dx00);
294 ty = _mm_mul_pd(fscal,dy00);
295 tz = _mm_mul_pd(fscal,dz00);
297 /* Update vectorial force */
298 fix0 = _mm_add_pd(fix0,tx);
299 fiy0 = _mm_add_pd(fiy0,ty);
300 fiz0 = _mm_add_pd(fiz0,tz);
302 fjx0 = _mm_add_pd(fjx0,tx);
303 fjy0 = _mm_add_pd(fjy0,ty);
304 fjz0 = _mm_add_pd(fjz0,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 if (gmx_mm_any_lt(rsq01,rcutoff2))
315 /* REACTION-FIELD ELECTROSTATICS */
316 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
317 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
319 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_and_pd(velec,cutoff_mask);
323 velecsum = _mm_add_pd(velecsum,velec);
327 fscal = _mm_and_pd(fscal,cutoff_mask);
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_pd(fscal,dx01);
331 ty = _mm_mul_pd(fscal,dy01);
332 tz = _mm_mul_pd(fscal,dz01);
334 /* Update vectorial force */
335 fix0 = _mm_add_pd(fix0,tx);
336 fiy0 = _mm_add_pd(fiy0,ty);
337 fiz0 = _mm_add_pd(fiz0,tz);
339 fjx1 = _mm_add_pd(fjx1,tx);
340 fjy1 = _mm_add_pd(fjy1,ty);
341 fjz1 = _mm_add_pd(fjz1,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq02,rcutoff2))
352 /* REACTION-FIELD ELECTROSTATICS */
353 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
354 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
356 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velec = _mm_and_pd(velec,cutoff_mask);
360 velecsum = _mm_add_pd(velecsum,velec);
364 fscal = _mm_and_pd(fscal,cutoff_mask);
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_pd(fscal,dx02);
368 ty = _mm_mul_pd(fscal,dy02);
369 tz = _mm_mul_pd(fscal,dz02);
371 /* Update vectorial force */
372 fix0 = _mm_add_pd(fix0,tx);
373 fiy0 = _mm_add_pd(fiy0,ty);
374 fiz0 = _mm_add_pd(fiz0,tz);
376 fjx2 = _mm_add_pd(fjx2,tx);
377 fjy2 = _mm_add_pd(fjy2,ty);
378 fjz2 = _mm_add_pd(fjz2,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 if (gmx_mm_any_lt(rsq10,rcutoff2))
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
391 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
393 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velec = _mm_and_pd(velec,cutoff_mask);
397 velecsum = _mm_add_pd(velecsum,velec);
401 fscal = _mm_and_pd(fscal,cutoff_mask);
403 /* Calculate temporary vectorial force */
404 tx = _mm_mul_pd(fscal,dx10);
405 ty = _mm_mul_pd(fscal,dy10);
406 tz = _mm_mul_pd(fscal,dz10);
408 /* Update vectorial force */
409 fix1 = _mm_add_pd(fix1,tx);
410 fiy1 = _mm_add_pd(fiy1,ty);
411 fiz1 = _mm_add_pd(fiz1,tz);
413 fjx0 = _mm_add_pd(fjx0,tx);
414 fjy0 = _mm_add_pd(fjy0,ty);
415 fjz0 = _mm_add_pd(fjz0,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 if (gmx_mm_any_lt(rsq11,rcutoff2))
426 /* REACTION-FIELD ELECTROSTATICS */
427 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
428 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
430 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm_and_pd(velec,cutoff_mask);
434 velecsum = _mm_add_pd(velecsum,velec);
438 fscal = _mm_and_pd(fscal,cutoff_mask);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_pd(fscal,dx11);
442 ty = _mm_mul_pd(fscal,dy11);
443 tz = _mm_mul_pd(fscal,dz11);
445 /* Update vectorial force */
446 fix1 = _mm_add_pd(fix1,tx);
447 fiy1 = _mm_add_pd(fiy1,ty);
448 fiz1 = _mm_add_pd(fiz1,tz);
450 fjx1 = _mm_add_pd(fjx1,tx);
451 fjy1 = _mm_add_pd(fjy1,ty);
452 fjz1 = _mm_add_pd(fjz1,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm_any_lt(rsq12,rcutoff2))
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
465 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
467 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velec = _mm_and_pd(velec,cutoff_mask);
471 velecsum = _mm_add_pd(velecsum,velec);
475 fscal = _mm_and_pd(fscal,cutoff_mask);
477 /* Calculate temporary vectorial force */
478 tx = _mm_mul_pd(fscal,dx12);
479 ty = _mm_mul_pd(fscal,dy12);
480 tz = _mm_mul_pd(fscal,dz12);
482 /* Update vectorial force */
483 fix1 = _mm_add_pd(fix1,tx);
484 fiy1 = _mm_add_pd(fiy1,ty);
485 fiz1 = _mm_add_pd(fiz1,tz);
487 fjx2 = _mm_add_pd(fjx2,tx);
488 fjy2 = _mm_add_pd(fjy2,ty);
489 fjz2 = _mm_add_pd(fjz2,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 if (gmx_mm_any_lt(rsq20,rcutoff2))
500 /* REACTION-FIELD ELECTROSTATICS */
501 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
502 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
504 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm_and_pd(velec,cutoff_mask);
508 velecsum = _mm_add_pd(velecsum,velec);
512 fscal = _mm_and_pd(fscal,cutoff_mask);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_pd(fscal,dx20);
516 ty = _mm_mul_pd(fscal,dy20);
517 tz = _mm_mul_pd(fscal,dz20);
519 /* Update vectorial force */
520 fix2 = _mm_add_pd(fix2,tx);
521 fiy2 = _mm_add_pd(fiy2,ty);
522 fiz2 = _mm_add_pd(fiz2,tz);
524 fjx0 = _mm_add_pd(fjx0,tx);
525 fjy0 = _mm_add_pd(fjy0,ty);
526 fjz0 = _mm_add_pd(fjz0,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 if (gmx_mm_any_lt(rsq21,rcutoff2))
537 /* REACTION-FIELD ELECTROSTATICS */
538 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
539 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
541 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm_and_pd(velec,cutoff_mask);
545 velecsum = _mm_add_pd(velecsum,velec);
549 fscal = _mm_and_pd(fscal,cutoff_mask);
551 /* Calculate temporary vectorial force */
552 tx = _mm_mul_pd(fscal,dx21);
553 ty = _mm_mul_pd(fscal,dy21);
554 tz = _mm_mul_pd(fscal,dz21);
556 /* Update vectorial force */
557 fix2 = _mm_add_pd(fix2,tx);
558 fiy2 = _mm_add_pd(fiy2,ty);
559 fiz2 = _mm_add_pd(fiz2,tz);
561 fjx1 = _mm_add_pd(fjx1,tx);
562 fjy1 = _mm_add_pd(fjy1,ty);
563 fjz1 = _mm_add_pd(fjz1,tz);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 if (gmx_mm_any_lt(rsq22,rcutoff2))
574 /* REACTION-FIELD ELECTROSTATICS */
575 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
576 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
578 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _mm_and_pd(velec,cutoff_mask);
582 velecsum = _mm_add_pd(velecsum,velec);
586 fscal = _mm_and_pd(fscal,cutoff_mask);
588 /* Calculate temporary vectorial force */
589 tx = _mm_mul_pd(fscal,dx22);
590 ty = _mm_mul_pd(fscal,dy22);
591 tz = _mm_mul_pd(fscal,dz22);
593 /* Update vectorial force */
594 fix2 = _mm_add_pd(fix2,tx);
595 fiy2 = _mm_add_pd(fiy2,ty);
596 fiz2 = _mm_add_pd(fiz2,tz);
598 fjx2 = _mm_add_pd(fjx2,tx);
599 fjy2 = _mm_add_pd(fjy2,ty);
600 fjz2 = _mm_add_pd(fjz2,tz);
604 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
606 /* Inner loop uses 324 flops */
613 j_coord_offsetA = DIM*jnrA;
615 /* load j atom coordinates */
616 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
617 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
619 /* Calculate displacement vector */
620 dx00 = _mm_sub_pd(ix0,jx0);
621 dy00 = _mm_sub_pd(iy0,jy0);
622 dz00 = _mm_sub_pd(iz0,jz0);
623 dx01 = _mm_sub_pd(ix0,jx1);
624 dy01 = _mm_sub_pd(iy0,jy1);
625 dz01 = _mm_sub_pd(iz0,jz1);
626 dx02 = _mm_sub_pd(ix0,jx2);
627 dy02 = _mm_sub_pd(iy0,jy2);
628 dz02 = _mm_sub_pd(iz0,jz2);
629 dx10 = _mm_sub_pd(ix1,jx0);
630 dy10 = _mm_sub_pd(iy1,jy0);
631 dz10 = _mm_sub_pd(iz1,jz0);
632 dx11 = _mm_sub_pd(ix1,jx1);
633 dy11 = _mm_sub_pd(iy1,jy1);
634 dz11 = _mm_sub_pd(iz1,jz1);
635 dx12 = _mm_sub_pd(ix1,jx2);
636 dy12 = _mm_sub_pd(iy1,jy2);
637 dz12 = _mm_sub_pd(iz1,jz2);
638 dx20 = _mm_sub_pd(ix2,jx0);
639 dy20 = _mm_sub_pd(iy2,jy0);
640 dz20 = _mm_sub_pd(iz2,jz0);
641 dx21 = _mm_sub_pd(ix2,jx1);
642 dy21 = _mm_sub_pd(iy2,jy1);
643 dz21 = _mm_sub_pd(iz2,jz1);
644 dx22 = _mm_sub_pd(ix2,jx2);
645 dy22 = _mm_sub_pd(iy2,jy2);
646 dz22 = _mm_sub_pd(iz2,jz2);
648 /* Calculate squared distance and things based on it */
649 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
650 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
651 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
652 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
653 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
654 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
655 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
656 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
657 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
659 rinv00 = gmx_mm_invsqrt_pd(rsq00);
660 rinv01 = gmx_mm_invsqrt_pd(rsq01);
661 rinv02 = gmx_mm_invsqrt_pd(rsq02);
662 rinv10 = gmx_mm_invsqrt_pd(rsq10);
663 rinv11 = gmx_mm_invsqrt_pd(rsq11);
664 rinv12 = gmx_mm_invsqrt_pd(rsq12);
665 rinv20 = gmx_mm_invsqrt_pd(rsq20);
666 rinv21 = gmx_mm_invsqrt_pd(rsq21);
667 rinv22 = gmx_mm_invsqrt_pd(rsq22);
669 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
670 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
671 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
672 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
673 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
674 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
675 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
676 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
677 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
679 fjx0 = _mm_setzero_pd();
680 fjy0 = _mm_setzero_pd();
681 fjz0 = _mm_setzero_pd();
682 fjx1 = _mm_setzero_pd();
683 fjy1 = _mm_setzero_pd();
684 fjz1 = _mm_setzero_pd();
685 fjx2 = _mm_setzero_pd();
686 fjy2 = _mm_setzero_pd();
687 fjz2 = _mm_setzero_pd();
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 if (gmx_mm_any_lt(rsq00,rcutoff2))
696 /* REACTION-FIELD ELECTROSTATICS */
697 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
698 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
700 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 velec = _mm_and_pd(velec,cutoff_mask);
704 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
705 velecsum = _mm_add_pd(velecsum,velec);
709 fscal = _mm_and_pd(fscal,cutoff_mask);
711 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
713 /* Calculate temporary vectorial force */
714 tx = _mm_mul_pd(fscal,dx00);
715 ty = _mm_mul_pd(fscal,dy00);
716 tz = _mm_mul_pd(fscal,dz00);
718 /* Update vectorial force */
719 fix0 = _mm_add_pd(fix0,tx);
720 fiy0 = _mm_add_pd(fiy0,ty);
721 fiz0 = _mm_add_pd(fiz0,tz);
723 fjx0 = _mm_add_pd(fjx0,tx);
724 fjy0 = _mm_add_pd(fjy0,ty);
725 fjz0 = _mm_add_pd(fjz0,tz);
729 /**************************
730 * CALCULATE INTERACTIONS *
731 **************************/
733 if (gmx_mm_any_lt(rsq01,rcutoff2))
736 /* REACTION-FIELD ELECTROSTATICS */
737 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
738 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
740 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
742 /* Update potential sum for this i atom from the interaction with this j atom. */
743 velec = _mm_and_pd(velec,cutoff_mask);
744 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
745 velecsum = _mm_add_pd(velecsum,velec);
749 fscal = _mm_and_pd(fscal,cutoff_mask);
751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
753 /* Calculate temporary vectorial force */
754 tx = _mm_mul_pd(fscal,dx01);
755 ty = _mm_mul_pd(fscal,dy01);
756 tz = _mm_mul_pd(fscal,dz01);
758 /* Update vectorial force */
759 fix0 = _mm_add_pd(fix0,tx);
760 fiy0 = _mm_add_pd(fiy0,ty);
761 fiz0 = _mm_add_pd(fiz0,tz);
763 fjx1 = _mm_add_pd(fjx1,tx);
764 fjy1 = _mm_add_pd(fjy1,ty);
765 fjz1 = _mm_add_pd(fjz1,tz);
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 if (gmx_mm_any_lt(rsq02,rcutoff2))
776 /* REACTION-FIELD ELECTROSTATICS */
777 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
778 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
780 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_and_pd(velec,cutoff_mask);
784 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
785 velecsum = _mm_add_pd(velecsum,velec);
789 fscal = _mm_and_pd(fscal,cutoff_mask);
791 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
793 /* Calculate temporary vectorial force */
794 tx = _mm_mul_pd(fscal,dx02);
795 ty = _mm_mul_pd(fscal,dy02);
796 tz = _mm_mul_pd(fscal,dz02);
798 /* Update vectorial force */
799 fix0 = _mm_add_pd(fix0,tx);
800 fiy0 = _mm_add_pd(fiy0,ty);
801 fiz0 = _mm_add_pd(fiz0,tz);
803 fjx2 = _mm_add_pd(fjx2,tx);
804 fjy2 = _mm_add_pd(fjy2,ty);
805 fjz2 = _mm_add_pd(fjz2,tz);
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 if (gmx_mm_any_lt(rsq10,rcutoff2))
816 /* REACTION-FIELD ELECTROSTATICS */
817 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
818 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
820 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
822 /* Update potential sum for this i atom from the interaction with this j atom. */
823 velec = _mm_and_pd(velec,cutoff_mask);
824 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
825 velecsum = _mm_add_pd(velecsum,velec);
829 fscal = _mm_and_pd(fscal,cutoff_mask);
831 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
833 /* Calculate temporary vectorial force */
834 tx = _mm_mul_pd(fscal,dx10);
835 ty = _mm_mul_pd(fscal,dy10);
836 tz = _mm_mul_pd(fscal,dz10);
838 /* Update vectorial force */
839 fix1 = _mm_add_pd(fix1,tx);
840 fiy1 = _mm_add_pd(fiy1,ty);
841 fiz1 = _mm_add_pd(fiz1,tz);
843 fjx0 = _mm_add_pd(fjx0,tx);
844 fjy0 = _mm_add_pd(fjy0,ty);
845 fjz0 = _mm_add_pd(fjz0,tz);
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 if (gmx_mm_any_lt(rsq11,rcutoff2))
856 /* REACTION-FIELD ELECTROSTATICS */
857 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
858 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
860 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm_and_pd(velec,cutoff_mask);
864 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
865 velecsum = _mm_add_pd(velecsum,velec);
869 fscal = _mm_and_pd(fscal,cutoff_mask);
871 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
873 /* Calculate temporary vectorial force */
874 tx = _mm_mul_pd(fscal,dx11);
875 ty = _mm_mul_pd(fscal,dy11);
876 tz = _mm_mul_pd(fscal,dz11);
878 /* Update vectorial force */
879 fix1 = _mm_add_pd(fix1,tx);
880 fiy1 = _mm_add_pd(fiy1,ty);
881 fiz1 = _mm_add_pd(fiz1,tz);
883 fjx1 = _mm_add_pd(fjx1,tx);
884 fjy1 = _mm_add_pd(fjy1,ty);
885 fjz1 = _mm_add_pd(fjz1,tz);
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 if (gmx_mm_any_lt(rsq12,rcutoff2))
896 /* REACTION-FIELD ELECTROSTATICS */
897 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
898 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
900 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
902 /* Update potential sum for this i atom from the interaction with this j atom. */
903 velec = _mm_and_pd(velec,cutoff_mask);
904 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
905 velecsum = _mm_add_pd(velecsum,velec);
909 fscal = _mm_and_pd(fscal,cutoff_mask);
911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_pd(fscal,dx12);
915 ty = _mm_mul_pd(fscal,dy12);
916 tz = _mm_mul_pd(fscal,dz12);
918 /* Update vectorial force */
919 fix1 = _mm_add_pd(fix1,tx);
920 fiy1 = _mm_add_pd(fiy1,ty);
921 fiz1 = _mm_add_pd(fiz1,tz);
923 fjx2 = _mm_add_pd(fjx2,tx);
924 fjy2 = _mm_add_pd(fjy2,ty);
925 fjz2 = _mm_add_pd(fjz2,tz);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq20,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
938 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
940 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_pd(velec,cutoff_mask);
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
949 fscal = _mm_and_pd(fscal,cutoff_mask);
951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
953 /* Calculate temporary vectorial force */
954 tx = _mm_mul_pd(fscal,dx20);
955 ty = _mm_mul_pd(fscal,dy20);
956 tz = _mm_mul_pd(fscal,dz20);
958 /* Update vectorial force */
959 fix2 = _mm_add_pd(fix2,tx);
960 fiy2 = _mm_add_pd(fiy2,ty);
961 fiz2 = _mm_add_pd(fiz2,tz);
963 fjx0 = _mm_add_pd(fjx0,tx);
964 fjy0 = _mm_add_pd(fjy0,ty);
965 fjz0 = _mm_add_pd(fjz0,tz);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 if (gmx_mm_any_lt(rsq21,rcutoff2))
976 /* REACTION-FIELD ELECTROSTATICS */
977 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
978 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
980 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm_and_pd(velec,cutoff_mask);
984 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
985 velecsum = _mm_add_pd(velecsum,velec);
989 fscal = _mm_and_pd(fscal,cutoff_mask);
991 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
993 /* Calculate temporary vectorial force */
994 tx = _mm_mul_pd(fscal,dx21);
995 ty = _mm_mul_pd(fscal,dy21);
996 tz = _mm_mul_pd(fscal,dz21);
998 /* Update vectorial force */
999 fix2 = _mm_add_pd(fix2,tx);
1000 fiy2 = _mm_add_pd(fiy2,ty);
1001 fiz2 = _mm_add_pd(fiz2,tz);
1003 fjx1 = _mm_add_pd(fjx1,tx);
1004 fjy1 = _mm_add_pd(fjy1,ty);
1005 fjz1 = _mm_add_pd(fjz1,tz);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 if (gmx_mm_any_lt(rsq22,rcutoff2))
1016 /* REACTION-FIELD ELECTROSTATICS */
1017 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1018 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1020 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1022 /* Update potential sum for this i atom from the interaction with this j atom. */
1023 velec = _mm_and_pd(velec,cutoff_mask);
1024 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1025 velecsum = _mm_add_pd(velecsum,velec);
1029 fscal = _mm_and_pd(fscal,cutoff_mask);
1031 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1033 /* Calculate temporary vectorial force */
1034 tx = _mm_mul_pd(fscal,dx22);
1035 ty = _mm_mul_pd(fscal,dy22);
1036 tz = _mm_mul_pd(fscal,dz22);
1038 /* Update vectorial force */
1039 fix2 = _mm_add_pd(fix2,tx);
1040 fiy2 = _mm_add_pd(fiy2,ty);
1041 fiz2 = _mm_add_pd(fiz2,tz);
1043 fjx2 = _mm_add_pd(fjx2,tx);
1044 fjy2 = _mm_add_pd(fjy2,ty);
1045 fjz2 = _mm_add_pd(fjz2,tz);
1049 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1051 /* Inner loop uses 324 flops */
1054 /* End of innermost loop */
1056 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1057 f+i_coord_offset,fshift+i_shift_offset);
1060 /* Update potential energies */
1061 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1063 /* Increment number of inner iterations */
1064 inneriter += j_index_end - j_index_start;
1066 /* Outer loop uses 19 flops */
1069 /* Increment number of outer iterations */
1072 /* Update outer/inner flops */
1074 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*324);
1077 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_double
1078 * Electrostatics interaction: ReactionField
1079 * VdW interaction: None
1080 * Geometry: Water3-Water3
1081 * Calculate force/pot: Force
1084 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_double
1085 (t_nblist * gmx_restrict nlist,
1086 rvec * gmx_restrict xx,
1087 rvec * gmx_restrict ff,
1088 t_forcerec * gmx_restrict fr,
1089 t_mdatoms * gmx_restrict mdatoms,
1090 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1091 t_nrnb * gmx_restrict nrnb)
1093 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1094 * just 0 for non-waters.
1095 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1096 * jnr indices corresponding to data put in the four positions in the SIMD register.
1098 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1099 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1101 int j_coord_offsetA,j_coord_offsetB;
1102 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1103 real rcutoff_scalar;
1104 real *shiftvec,*fshift,*x,*f;
1105 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1107 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1109 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1111 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1112 int vdwjidx0A,vdwjidx0B;
1113 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1114 int vdwjidx1A,vdwjidx1B;
1115 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1116 int vdwjidx2A,vdwjidx2B;
1117 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1118 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1119 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1120 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1121 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1122 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1123 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1124 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1125 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1126 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1127 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1129 __m128d dummy_mask,cutoff_mask;
1130 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1131 __m128d one = _mm_set1_pd(1.0);
1132 __m128d two = _mm_set1_pd(2.0);
1138 jindex = nlist->jindex;
1140 shiftidx = nlist->shift;
1142 shiftvec = fr->shift_vec[0];
1143 fshift = fr->fshift[0];
1144 facel = _mm_set1_pd(fr->epsfac);
1145 charge = mdatoms->chargeA;
1146 krf = _mm_set1_pd(fr->ic->k_rf);
1147 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1148 crf = _mm_set1_pd(fr->ic->c_rf);
1150 /* Setup water-specific parameters */
1151 inr = nlist->iinr[0];
1152 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1153 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1154 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1156 jq0 = _mm_set1_pd(charge[inr+0]);
1157 jq1 = _mm_set1_pd(charge[inr+1]);
1158 jq2 = _mm_set1_pd(charge[inr+2]);
1159 qq00 = _mm_mul_pd(iq0,jq0);
1160 qq01 = _mm_mul_pd(iq0,jq1);
1161 qq02 = _mm_mul_pd(iq0,jq2);
1162 qq10 = _mm_mul_pd(iq1,jq0);
1163 qq11 = _mm_mul_pd(iq1,jq1);
1164 qq12 = _mm_mul_pd(iq1,jq2);
1165 qq20 = _mm_mul_pd(iq2,jq0);
1166 qq21 = _mm_mul_pd(iq2,jq1);
1167 qq22 = _mm_mul_pd(iq2,jq2);
1169 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1170 rcutoff_scalar = fr->rcoulomb;
1171 rcutoff = _mm_set1_pd(rcutoff_scalar);
1172 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1174 /* Avoid stupid compiler warnings */
1176 j_coord_offsetA = 0;
1177 j_coord_offsetB = 0;
1182 /* Start outer loop over neighborlists */
1183 for(iidx=0; iidx<nri; iidx++)
1185 /* Load shift vector for this list */
1186 i_shift_offset = DIM*shiftidx[iidx];
1188 /* Load limits for loop over neighbors */
1189 j_index_start = jindex[iidx];
1190 j_index_end = jindex[iidx+1];
1192 /* Get outer coordinate index */
1194 i_coord_offset = DIM*inr;
1196 /* Load i particle coords and add shift vector */
1197 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1198 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1200 fix0 = _mm_setzero_pd();
1201 fiy0 = _mm_setzero_pd();
1202 fiz0 = _mm_setzero_pd();
1203 fix1 = _mm_setzero_pd();
1204 fiy1 = _mm_setzero_pd();
1205 fiz1 = _mm_setzero_pd();
1206 fix2 = _mm_setzero_pd();
1207 fiy2 = _mm_setzero_pd();
1208 fiz2 = _mm_setzero_pd();
1210 /* Start inner kernel loop */
1211 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1214 /* Get j neighbor index, and coordinate index */
1216 jnrB = jjnr[jidx+1];
1217 j_coord_offsetA = DIM*jnrA;
1218 j_coord_offsetB = DIM*jnrB;
1220 /* load j atom coordinates */
1221 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1222 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1224 /* Calculate displacement vector */
1225 dx00 = _mm_sub_pd(ix0,jx0);
1226 dy00 = _mm_sub_pd(iy0,jy0);
1227 dz00 = _mm_sub_pd(iz0,jz0);
1228 dx01 = _mm_sub_pd(ix0,jx1);
1229 dy01 = _mm_sub_pd(iy0,jy1);
1230 dz01 = _mm_sub_pd(iz0,jz1);
1231 dx02 = _mm_sub_pd(ix0,jx2);
1232 dy02 = _mm_sub_pd(iy0,jy2);
1233 dz02 = _mm_sub_pd(iz0,jz2);
1234 dx10 = _mm_sub_pd(ix1,jx0);
1235 dy10 = _mm_sub_pd(iy1,jy0);
1236 dz10 = _mm_sub_pd(iz1,jz0);
1237 dx11 = _mm_sub_pd(ix1,jx1);
1238 dy11 = _mm_sub_pd(iy1,jy1);
1239 dz11 = _mm_sub_pd(iz1,jz1);
1240 dx12 = _mm_sub_pd(ix1,jx2);
1241 dy12 = _mm_sub_pd(iy1,jy2);
1242 dz12 = _mm_sub_pd(iz1,jz2);
1243 dx20 = _mm_sub_pd(ix2,jx0);
1244 dy20 = _mm_sub_pd(iy2,jy0);
1245 dz20 = _mm_sub_pd(iz2,jz0);
1246 dx21 = _mm_sub_pd(ix2,jx1);
1247 dy21 = _mm_sub_pd(iy2,jy1);
1248 dz21 = _mm_sub_pd(iz2,jz1);
1249 dx22 = _mm_sub_pd(ix2,jx2);
1250 dy22 = _mm_sub_pd(iy2,jy2);
1251 dz22 = _mm_sub_pd(iz2,jz2);
1253 /* Calculate squared distance and things based on it */
1254 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1255 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1256 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1257 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1258 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1259 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1260 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1261 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1262 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1264 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1265 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1266 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1267 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1268 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1269 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1270 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1271 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1272 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1274 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1275 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1276 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1277 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1278 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1279 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1280 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1281 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1282 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1284 fjx0 = _mm_setzero_pd();
1285 fjy0 = _mm_setzero_pd();
1286 fjz0 = _mm_setzero_pd();
1287 fjx1 = _mm_setzero_pd();
1288 fjy1 = _mm_setzero_pd();
1289 fjz1 = _mm_setzero_pd();
1290 fjx2 = _mm_setzero_pd();
1291 fjy2 = _mm_setzero_pd();
1292 fjz2 = _mm_setzero_pd();
1294 /**************************
1295 * CALCULATE INTERACTIONS *
1296 **************************/
1298 if (gmx_mm_any_lt(rsq00,rcutoff2))
1301 /* REACTION-FIELD ELECTROSTATICS */
1302 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1304 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1308 fscal = _mm_and_pd(fscal,cutoff_mask);
1310 /* Calculate temporary vectorial force */
1311 tx = _mm_mul_pd(fscal,dx00);
1312 ty = _mm_mul_pd(fscal,dy00);
1313 tz = _mm_mul_pd(fscal,dz00);
1315 /* Update vectorial force */
1316 fix0 = _mm_add_pd(fix0,tx);
1317 fiy0 = _mm_add_pd(fiy0,ty);
1318 fiz0 = _mm_add_pd(fiz0,tz);
1320 fjx0 = _mm_add_pd(fjx0,tx);
1321 fjy0 = _mm_add_pd(fjy0,ty);
1322 fjz0 = _mm_add_pd(fjz0,tz);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 if (gmx_mm_any_lt(rsq01,rcutoff2))
1333 /* REACTION-FIELD ELECTROSTATICS */
1334 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1336 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1340 fscal = _mm_and_pd(fscal,cutoff_mask);
1342 /* Calculate temporary vectorial force */
1343 tx = _mm_mul_pd(fscal,dx01);
1344 ty = _mm_mul_pd(fscal,dy01);
1345 tz = _mm_mul_pd(fscal,dz01);
1347 /* Update vectorial force */
1348 fix0 = _mm_add_pd(fix0,tx);
1349 fiy0 = _mm_add_pd(fiy0,ty);
1350 fiz0 = _mm_add_pd(fiz0,tz);
1352 fjx1 = _mm_add_pd(fjx1,tx);
1353 fjy1 = _mm_add_pd(fjy1,ty);
1354 fjz1 = _mm_add_pd(fjz1,tz);
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1362 if (gmx_mm_any_lt(rsq02,rcutoff2))
1365 /* REACTION-FIELD ELECTROSTATICS */
1366 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1368 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1372 fscal = _mm_and_pd(fscal,cutoff_mask);
1374 /* Calculate temporary vectorial force */
1375 tx = _mm_mul_pd(fscal,dx02);
1376 ty = _mm_mul_pd(fscal,dy02);
1377 tz = _mm_mul_pd(fscal,dz02);
1379 /* Update vectorial force */
1380 fix0 = _mm_add_pd(fix0,tx);
1381 fiy0 = _mm_add_pd(fiy0,ty);
1382 fiz0 = _mm_add_pd(fiz0,tz);
1384 fjx2 = _mm_add_pd(fjx2,tx);
1385 fjy2 = _mm_add_pd(fjy2,ty);
1386 fjz2 = _mm_add_pd(fjz2,tz);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 if (gmx_mm_any_lt(rsq10,rcutoff2))
1397 /* REACTION-FIELD ELECTROSTATICS */
1398 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1400 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1404 fscal = _mm_and_pd(fscal,cutoff_mask);
1406 /* Calculate temporary vectorial force */
1407 tx = _mm_mul_pd(fscal,dx10);
1408 ty = _mm_mul_pd(fscal,dy10);
1409 tz = _mm_mul_pd(fscal,dz10);
1411 /* Update vectorial force */
1412 fix1 = _mm_add_pd(fix1,tx);
1413 fiy1 = _mm_add_pd(fiy1,ty);
1414 fiz1 = _mm_add_pd(fiz1,tz);
1416 fjx0 = _mm_add_pd(fjx0,tx);
1417 fjy0 = _mm_add_pd(fjy0,ty);
1418 fjz0 = _mm_add_pd(fjz0,tz);
1422 /**************************
1423 * CALCULATE INTERACTIONS *
1424 **************************/
1426 if (gmx_mm_any_lt(rsq11,rcutoff2))
1429 /* REACTION-FIELD ELECTROSTATICS */
1430 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1432 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1436 fscal = _mm_and_pd(fscal,cutoff_mask);
1438 /* Calculate temporary vectorial force */
1439 tx = _mm_mul_pd(fscal,dx11);
1440 ty = _mm_mul_pd(fscal,dy11);
1441 tz = _mm_mul_pd(fscal,dz11);
1443 /* Update vectorial force */
1444 fix1 = _mm_add_pd(fix1,tx);
1445 fiy1 = _mm_add_pd(fiy1,ty);
1446 fiz1 = _mm_add_pd(fiz1,tz);
1448 fjx1 = _mm_add_pd(fjx1,tx);
1449 fjy1 = _mm_add_pd(fjy1,ty);
1450 fjz1 = _mm_add_pd(fjz1,tz);
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 if (gmx_mm_any_lt(rsq12,rcutoff2))
1461 /* REACTION-FIELD ELECTROSTATICS */
1462 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1464 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1468 fscal = _mm_and_pd(fscal,cutoff_mask);
1470 /* Calculate temporary vectorial force */
1471 tx = _mm_mul_pd(fscal,dx12);
1472 ty = _mm_mul_pd(fscal,dy12);
1473 tz = _mm_mul_pd(fscal,dz12);
1475 /* Update vectorial force */
1476 fix1 = _mm_add_pd(fix1,tx);
1477 fiy1 = _mm_add_pd(fiy1,ty);
1478 fiz1 = _mm_add_pd(fiz1,tz);
1480 fjx2 = _mm_add_pd(fjx2,tx);
1481 fjy2 = _mm_add_pd(fjy2,ty);
1482 fjz2 = _mm_add_pd(fjz2,tz);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 if (gmx_mm_any_lt(rsq20,rcutoff2))
1493 /* REACTION-FIELD ELECTROSTATICS */
1494 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1496 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1500 fscal = _mm_and_pd(fscal,cutoff_mask);
1502 /* Calculate temporary vectorial force */
1503 tx = _mm_mul_pd(fscal,dx20);
1504 ty = _mm_mul_pd(fscal,dy20);
1505 tz = _mm_mul_pd(fscal,dz20);
1507 /* Update vectorial force */
1508 fix2 = _mm_add_pd(fix2,tx);
1509 fiy2 = _mm_add_pd(fiy2,ty);
1510 fiz2 = _mm_add_pd(fiz2,tz);
1512 fjx0 = _mm_add_pd(fjx0,tx);
1513 fjy0 = _mm_add_pd(fjy0,ty);
1514 fjz0 = _mm_add_pd(fjz0,tz);
1518 /**************************
1519 * CALCULATE INTERACTIONS *
1520 **************************/
1522 if (gmx_mm_any_lt(rsq21,rcutoff2))
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1528 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1532 fscal = _mm_and_pd(fscal,cutoff_mask);
1534 /* Calculate temporary vectorial force */
1535 tx = _mm_mul_pd(fscal,dx21);
1536 ty = _mm_mul_pd(fscal,dy21);
1537 tz = _mm_mul_pd(fscal,dz21);
1539 /* Update vectorial force */
1540 fix2 = _mm_add_pd(fix2,tx);
1541 fiy2 = _mm_add_pd(fiy2,ty);
1542 fiz2 = _mm_add_pd(fiz2,tz);
1544 fjx1 = _mm_add_pd(fjx1,tx);
1545 fjy1 = _mm_add_pd(fjy1,ty);
1546 fjz1 = _mm_add_pd(fjz1,tz);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 if (gmx_mm_any_lt(rsq22,rcutoff2))
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1560 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1564 fscal = _mm_and_pd(fscal,cutoff_mask);
1566 /* Calculate temporary vectorial force */
1567 tx = _mm_mul_pd(fscal,dx22);
1568 ty = _mm_mul_pd(fscal,dy22);
1569 tz = _mm_mul_pd(fscal,dz22);
1571 /* Update vectorial force */
1572 fix2 = _mm_add_pd(fix2,tx);
1573 fiy2 = _mm_add_pd(fiy2,ty);
1574 fiz2 = _mm_add_pd(fiz2,tz);
1576 fjx2 = _mm_add_pd(fjx2,tx);
1577 fjy2 = _mm_add_pd(fjy2,ty);
1578 fjz2 = _mm_add_pd(fjz2,tz);
1582 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1584 /* Inner loop uses 270 flops */
1587 if(jidx<j_index_end)
1591 j_coord_offsetA = DIM*jnrA;
1593 /* load j atom coordinates */
1594 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1595 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1597 /* Calculate displacement vector */
1598 dx00 = _mm_sub_pd(ix0,jx0);
1599 dy00 = _mm_sub_pd(iy0,jy0);
1600 dz00 = _mm_sub_pd(iz0,jz0);
1601 dx01 = _mm_sub_pd(ix0,jx1);
1602 dy01 = _mm_sub_pd(iy0,jy1);
1603 dz01 = _mm_sub_pd(iz0,jz1);
1604 dx02 = _mm_sub_pd(ix0,jx2);
1605 dy02 = _mm_sub_pd(iy0,jy2);
1606 dz02 = _mm_sub_pd(iz0,jz2);
1607 dx10 = _mm_sub_pd(ix1,jx0);
1608 dy10 = _mm_sub_pd(iy1,jy0);
1609 dz10 = _mm_sub_pd(iz1,jz0);
1610 dx11 = _mm_sub_pd(ix1,jx1);
1611 dy11 = _mm_sub_pd(iy1,jy1);
1612 dz11 = _mm_sub_pd(iz1,jz1);
1613 dx12 = _mm_sub_pd(ix1,jx2);
1614 dy12 = _mm_sub_pd(iy1,jy2);
1615 dz12 = _mm_sub_pd(iz1,jz2);
1616 dx20 = _mm_sub_pd(ix2,jx0);
1617 dy20 = _mm_sub_pd(iy2,jy0);
1618 dz20 = _mm_sub_pd(iz2,jz0);
1619 dx21 = _mm_sub_pd(ix2,jx1);
1620 dy21 = _mm_sub_pd(iy2,jy1);
1621 dz21 = _mm_sub_pd(iz2,jz1);
1622 dx22 = _mm_sub_pd(ix2,jx2);
1623 dy22 = _mm_sub_pd(iy2,jy2);
1624 dz22 = _mm_sub_pd(iz2,jz2);
1626 /* Calculate squared distance and things based on it */
1627 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1628 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1629 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1630 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1631 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1632 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1633 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1634 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1635 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1637 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1638 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1639 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1640 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1641 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1642 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1643 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1644 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1645 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1647 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1648 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1649 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1650 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1651 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1652 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1653 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1654 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1655 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1657 fjx0 = _mm_setzero_pd();
1658 fjy0 = _mm_setzero_pd();
1659 fjz0 = _mm_setzero_pd();
1660 fjx1 = _mm_setzero_pd();
1661 fjy1 = _mm_setzero_pd();
1662 fjz1 = _mm_setzero_pd();
1663 fjx2 = _mm_setzero_pd();
1664 fjy2 = _mm_setzero_pd();
1665 fjz2 = _mm_setzero_pd();
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 if (gmx_mm_any_lt(rsq00,rcutoff2))
1674 /* REACTION-FIELD ELECTROSTATICS */
1675 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1677 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1681 fscal = _mm_and_pd(fscal,cutoff_mask);
1683 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1685 /* Calculate temporary vectorial force */
1686 tx = _mm_mul_pd(fscal,dx00);
1687 ty = _mm_mul_pd(fscal,dy00);
1688 tz = _mm_mul_pd(fscal,dz00);
1690 /* Update vectorial force */
1691 fix0 = _mm_add_pd(fix0,tx);
1692 fiy0 = _mm_add_pd(fiy0,ty);
1693 fiz0 = _mm_add_pd(fiz0,tz);
1695 fjx0 = _mm_add_pd(fjx0,tx);
1696 fjy0 = _mm_add_pd(fjy0,ty);
1697 fjz0 = _mm_add_pd(fjz0,tz);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 if (gmx_mm_any_lt(rsq01,rcutoff2))
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1711 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1715 fscal = _mm_and_pd(fscal,cutoff_mask);
1717 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1719 /* Calculate temporary vectorial force */
1720 tx = _mm_mul_pd(fscal,dx01);
1721 ty = _mm_mul_pd(fscal,dy01);
1722 tz = _mm_mul_pd(fscal,dz01);
1724 /* Update vectorial force */
1725 fix0 = _mm_add_pd(fix0,tx);
1726 fiy0 = _mm_add_pd(fiy0,ty);
1727 fiz0 = _mm_add_pd(fiz0,tz);
1729 fjx1 = _mm_add_pd(fjx1,tx);
1730 fjy1 = _mm_add_pd(fjy1,ty);
1731 fjz1 = _mm_add_pd(fjz1,tz);
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1739 if (gmx_mm_any_lt(rsq02,rcutoff2))
1742 /* REACTION-FIELD ELECTROSTATICS */
1743 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1745 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1749 fscal = _mm_and_pd(fscal,cutoff_mask);
1751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1753 /* Calculate temporary vectorial force */
1754 tx = _mm_mul_pd(fscal,dx02);
1755 ty = _mm_mul_pd(fscal,dy02);
1756 tz = _mm_mul_pd(fscal,dz02);
1758 /* Update vectorial force */
1759 fix0 = _mm_add_pd(fix0,tx);
1760 fiy0 = _mm_add_pd(fiy0,ty);
1761 fiz0 = _mm_add_pd(fiz0,tz);
1763 fjx2 = _mm_add_pd(fjx2,tx);
1764 fjy2 = _mm_add_pd(fjy2,ty);
1765 fjz2 = _mm_add_pd(fjz2,tz);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 if (gmx_mm_any_lt(rsq10,rcutoff2))
1776 /* REACTION-FIELD ELECTROSTATICS */
1777 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1779 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1783 fscal = _mm_and_pd(fscal,cutoff_mask);
1785 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1787 /* Calculate temporary vectorial force */
1788 tx = _mm_mul_pd(fscal,dx10);
1789 ty = _mm_mul_pd(fscal,dy10);
1790 tz = _mm_mul_pd(fscal,dz10);
1792 /* Update vectorial force */
1793 fix1 = _mm_add_pd(fix1,tx);
1794 fiy1 = _mm_add_pd(fiy1,ty);
1795 fiz1 = _mm_add_pd(fiz1,tz);
1797 fjx0 = _mm_add_pd(fjx0,tx);
1798 fjy0 = _mm_add_pd(fjy0,ty);
1799 fjz0 = _mm_add_pd(fjz0,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 if (gmx_mm_any_lt(rsq11,rcutoff2))
1810 /* REACTION-FIELD ELECTROSTATICS */
1811 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1813 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1817 fscal = _mm_and_pd(fscal,cutoff_mask);
1819 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1821 /* Calculate temporary vectorial force */
1822 tx = _mm_mul_pd(fscal,dx11);
1823 ty = _mm_mul_pd(fscal,dy11);
1824 tz = _mm_mul_pd(fscal,dz11);
1826 /* Update vectorial force */
1827 fix1 = _mm_add_pd(fix1,tx);
1828 fiy1 = _mm_add_pd(fiy1,ty);
1829 fiz1 = _mm_add_pd(fiz1,tz);
1831 fjx1 = _mm_add_pd(fjx1,tx);
1832 fjy1 = _mm_add_pd(fjy1,ty);
1833 fjz1 = _mm_add_pd(fjz1,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 if (gmx_mm_any_lt(rsq12,rcutoff2))
1844 /* REACTION-FIELD ELECTROSTATICS */
1845 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1847 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1851 fscal = _mm_and_pd(fscal,cutoff_mask);
1853 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1855 /* Calculate temporary vectorial force */
1856 tx = _mm_mul_pd(fscal,dx12);
1857 ty = _mm_mul_pd(fscal,dy12);
1858 tz = _mm_mul_pd(fscal,dz12);
1860 /* Update vectorial force */
1861 fix1 = _mm_add_pd(fix1,tx);
1862 fiy1 = _mm_add_pd(fiy1,ty);
1863 fiz1 = _mm_add_pd(fiz1,tz);
1865 fjx2 = _mm_add_pd(fjx2,tx);
1866 fjy2 = _mm_add_pd(fjy2,ty);
1867 fjz2 = _mm_add_pd(fjz2,tz);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 if (gmx_mm_any_lt(rsq20,rcutoff2))
1878 /* REACTION-FIELD ELECTROSTATICS */
1879 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1881 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1885 fscal = _mm_and_pd(fscal,cutoff_mask);
1887 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1889 /* Calculate temporary vectorial force */
1890 tx = _mm_mul_pd(fscal,dx20);
1891 ty = _mm_mul_pd(fscal,dy20);
1892 tz = _mm_mul_pd(fscal,dz20);
1894 /* Update vectorial force */
1895 fix2 = _mm_add_pd(fix2,tx);
1896 fiy2 = _mm_add_pd(fiy2,ty);
1897 fiz2 = _mm_add_pd(fiz2,tz);
1899 fjx0 = _mm_add_pd(fjx0,tx);
1900 fjy0 = _mm_add_pd(fjy0,ty);
1901 fjz0 = _mm_add_pd(fjz0,tz);
1905 /**************************
1906 * CALCULATE INTERACTIONS *
1907 **************************/
1909 if (gmx_mm_any_lt(rsq21,rcutoff2))
1912 /* REACTION-FIELD ELECTROSTATICS */
1913 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1915 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1919 fscal = _mm_and_pd(fscal,cutoff_mask);
1921 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1923 /* Calculate temporary vectorial force */
1924 tx = _mm_mul_pd(fscal,dx21);
1925 ty = _mm_mul_pd(fscal,dy21);
1926 tz = _mm_mul_pd(fscal,dz21);
1928 /* Update vectorial force */
1929 fix2 = _mm_add_pd(fix2,tx);
1930 fiy2 = _mm_add_pd(fiy2,ty);
1931 fiz2 = _mm_add_pd(fiz2,tz);
1933 fjx1 = _mm_add_pd(fjx1,tx);
1934 fjy1 = _mm_add_pd(fjy1,ty);
1935 fjz1 = _mm_add_pd(fjz1,tz);
1939 /**************************
1940 * CALCULATE INTERACTIONS *
1941 **************************/
1943 if (gmx_mm_any_lt(rsq22,rcutoff2))
1946 /* REACTION-FIELD ELECTROSTATICS */
1947 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1949 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1953 fscal = _mm_and_pd(fscal,cutoff_mask);
1955 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1957 /* Calculate temporary vectorial force */
1958 tx = _mm_mul_pd(fscal,dx22);
1959 ty = _mm_mul_pd(fscal,dy22);
1960 tz = _mm_mul_pd(fscal,dz22);
1962 /* Update vectorial force */
1963 fix2 = _mm_add_pd(fix2,tx);
1964 fiy2 = _mm_add_pd(fiy2,ty);
1965 fiz2 = _mm_add_pd(fiz2,tz);
1967 fjx2 = _mm_add_pd(fjx2,tx);
1968 fjy2 = _mm_add_pd(fjy2,ty);
1969 fjz2 = _mm_add_pd(fjz2,tz);
1973 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1975 /* Inner loop uses 270 flops */
1978 /* End of innermost loop */
1980 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1981 f+i_coord_offset,fshift+i_shift_offset);
1983 /* Increment number of inner iterations */
1984 inneriter += j_index_end - j_index_start;
1986 /* Outer loop uses 18 flops */
1989 /* Increment number of outer iterations */
1992 /* Update outer/inner flops */
1994 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);