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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_avx_128_fma_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_avx_128_fma_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_macc_pd(krf,rsq00,rinv00),crf));
280 felec = _mm_mul_pd(qq00,_mm_msub_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 /* Update vectorial force */
293 fix0 = _mm_macc_pd(dx00,fscal,fix0);
294 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
295 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
297 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
298 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
299 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 if (gmx_mm_any_lt(rsq01,rcutoff2))
310 /* REACTION-FIELD ELECTROSTATICS */
311 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
312 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
314 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velec = _mm_and_pd(velec,cutoff_mask);
318 velecsum = _mm_add_pd(velecsum,velec);
322 fscal = _mm_and_pd(fscal,cutoff_mask);
324 /* Update vectorial force */
325 fix0 = _mm_macc_pd(dx01,fscal,fix0);
326 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
327 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
329 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
330 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
331 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 if (gmx_mm_any_lt(rsq02,rcutoff2))
342 /* REACTION-FIELD ELECTROSTATICS */
343 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
344 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
346 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velec = _mm_and_pd(velec,cutoff_mask);
350 velecsum = _mm_add_pd(velecsum,velec);
354 fscal = _mm_and_pd(fscal,cutoff_mask);
356 /* Update vectorial force */
357 fix0 = _mm_macc_pd(dx02,fscal,fix0);
358 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
359 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
361 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
362 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
363 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 if (gmx_mm_any_lt(rsq10,rcutoff2))
374 /* REACTION-FIELD ELECTROSTATICS */
375 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
376 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
378 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velec = _mm_and_pd(velec,cutoff_mask);
382 velecsum = _mm_add_pd(velecsum,velec);
386 fscal = _mm_and_pd(fscal,cutoff_mask);
388 /* Update vectorial force */
389 fix1 = _mm_macc_pd(dx10,fscal,fix1);
390 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
391 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
393 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
394 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
395 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 if (gmx_mm_any_lt(rsq11,rcutoff2))
406 /* REACTION-FIELD ELECTROSTATICS */
407 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
408 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
410 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velec = _mm_and_pd(velec,cutoff_mask);
414 velecsum = _mm_add_pd(velecsum,velec);
418 fscal = _mm_and_pd(fscal,cutoff_mask);
420 /* Update vectorial force */
421 fix1 = _mm_macc_pd(dx11,fscal,fix1);
422 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
423 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
425 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
426 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
427 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 if (gmx_mm_any_lt(rsq12,rcutoff2))
438 /* REACTION-FIELD ELECTROSTATICS */
439 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
440 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
442 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velec = _mm_and_pd(velec,cutoff_mask);
446 velecsum = _mm_add_pd(velecsum,velec);
450 fscal = _mm_and_pd(fscal,cutoff_mask);
452 /* Update vectorial force */
453 fix1 = _mm_macc_pd(dx12,fscal,fix1);
454 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
455 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
457 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
458 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
459 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 if (gmx_mm_any_lt(rsq20,rcutoff2))
470 /* REACTION-FIELD ELECTROSTATICS */
471 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
472 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
474 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velec = _mm_and_pd(velec,cutoff_mask);
478 velecsum = _mm_add_pd(velecsum,velec);
482 fscal = _mm_and_pd(fscal,cutoff_mask);
484 /* Update vectorial force */
485 fix2 = _mm_macc_pd(dx20,fscal,fix2);
486 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
487 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
489 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
490 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
491 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 if (gmx_mm_any_lt(rsq21,rcutoff2))
502 /* REACTION-FIELD ELECTROSTATICS */
503 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
504 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
506 cutoff_mask = _mm_cmplt_pd(rsq21,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 /* Update vectorial force */
517 fix2 = _mm_macc_pd(dx21,fscal,fix2);
518 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
519 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
521 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
522 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
523 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 if (gmx_mm_any_lt(rsq22,rcutoff2))
534 /* REACTION-FIELD ELECTROSTATICS */
535 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
536 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
538 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm_and_pd(velec,cutoff_mask);
542 velecsum = _mm_add_pd(velecsum,velec);
546 fscal = _mm_and_pd(fscal,cutoff_mask);
548 /* Update vectorial force */
549 fix2 = _mm_macc_pd(dx22,fscal,fix2);
550 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
551 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
553 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
554 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
555 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
559 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
561 /* Inner loop uses 351 flops */
568 j_coord_offsetA = DIM*jnrA;
570 /* load j atom coordinates */
571 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
572 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
574 /* Calculate displacement vector */
575 dx00 = _mm_sub_pd(ix0,jx0);
576 dy00 = _mm_sub_pd(iy0,jy0);
577 dz00 = _mm_sub_pd(iz0,jz0);
578 dx01 = _mm_sub_pd(ix0,jx1);
579 dy01 = _mm_sub_pd(iy0,jy1);
580 dz01 = _mm_sub_pd(iz0,jz1);
581 dx02 = _mm_sub_pd(ix0,jx2);
582 dy02 = _mm_sub_pd(iy0,jy2);
583 dz02 = _mm_sub_pd(iz0,jz2);
584 dx10 = _mm_sub_pd(ix1,jx0);
585 dy10 = _mm_sub_pd(iy1,jy0);
586 dz10 = _mm_sub_pd(iz1,jz0);
587 dx11 = _mm_sub_pd(ix1,jx1);
588 dy11 = _mm_sub_pd(iy1,jy1);
589 dz11 = _mm_sub_pd(iz1,jz1);
590 dx12 = _mm_sub_pd(ix1,jx2);
591 dy12 = _mm_sub_pd(iy1,jy2);
592 dz12 = _mm_sub_pd(iz1,jz2);
593 dx20 = _mm_sub_pd(ix2,jx0);
594 dy20 = _mm_sub_pd(iy2,jy0);
595 dz20 = _mm_sub_pd(iz2,jz0);
596 dx21 = _mm_sub_pd(ix2,jx1);
597 dy21 = _mm_sub_pd(iy2,jy1);
598 dz21 = _mm_sub_pd(iz2,jz1);
599 dx22 = _mm_sub_pd(ix2,jx2);
600 dy22 = _mm_sub_pd(iy2,jy2);
601 dz22 = _mm_sub_pd(iz2,jz2);
603 /* Calculate squared distance and things based on it */
604 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
605 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
606 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
607 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
608 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
609 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
610 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
611 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
612 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
614 rinv00 = gmx_mm_invsqrt_pd(rsq00);
615 rinv01 = gmx_mm_invsqrt_pd(rsq01);
616 rinv02 = gmx_mm_invsqrt_pd(rsq02);
617 rinv10 = gmx_mm_invsqrt_pd(rsq10);
618 rinv11 = gmx_mm_invsqrt_pd(rsq11);
619 rinv12 = gmx_mm_invsqrt_pd(rsq12);
620 rinv20 = gmx_mm_invsqrt_pd(rsq20);
621 rinv21 = gmx_mm_invsqrt_pd(rsq21);
622 rinv22 = gmx_mm_invsqrt_pd(rsq22);
624 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
625 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
626 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
627 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
628 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
629 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
630 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
631 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
632 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
634 fjx0 = _mm_setzero_pd();
635 fjy0 = _mm_setzero_pd();
636 fjz0 = _mm_setzero_pd();
637 fjx1 = _mm_setzero_pd();
638 fjy1 = _mm_setzero_pd();
639 fjz1 = _mm_setzero_pd();
640 fjx2 = _mm_setzero_pd();
641 fjy2 = _mm_setzero_pd();
642 fjz2 = _mm_setzero_pd();
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 if (gmx_mm_any_lt(rsq00,rcutoff2))
651 /* REACTION-FIELD ELECTROSTATICS */
652 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
653 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
655 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _mm_and_pd(velec,cutoff_mask);
659 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
660 velecsum = _mm_add_pd(velecsum,velec);
664 fscal = _mm_and_pd(fscal,cutoff_mask);
666 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
668 /* Update vectorial force */
669 fix0 = _mm_macc_pd(dx00,fscal,fix0);
670 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
671 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
673 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
674 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
675 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 if (gmx_mm_any_lt(rsq01,rcutoff2))
686 /* REACTION-FIELD ELECTROSTATICS */
687 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
688 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
690 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velec = _mm_and_pd(velec,cutoff_mask);
694 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
695 velecsum = _mm_add_pd(velecsum,velec);
699 fscal = _mm_and_pd(fscal,cutoff_mask);
701 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
703 /* Update vectorial force */
704 fix0 = _mm_macc_pd(dx01,fscal,fix0);
705 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
706 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
708 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
709 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
710 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 if (gmx_mm_any_lt(rsq02,rcutoff2))
721 /* REACTION-FIELD ELECTROSTATICS */
722 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
723 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
725 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm_and_pd(velec,cutoff_mask);
729 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
730 velecsum = _mm_add_pd(velecsum,velec);
734 fscal = _mm_and_pd(fscal,cutoff_mask);
736 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
738 /* Update vectorial force */
739 fix0 = _mm_macc_pd(dx02,fscal,fix0);
740 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
741 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
743 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
744 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
745 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 if (gmx_mm_any_lt(rsq10,rcutoff2))
756 /* REACTION-FIELD ELECTROSTATICS */
757 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
758 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
760 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
762 /* Update potential sum for this i atom from the interaction with this j atom. */
763 velec = _mm_and_pd(velec,cutoff_mask);
764 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
765 velecsum = _mm_add_pd(velecsum,velec);
769 fscal = _mm_and_pd(fscal,cutoff_mask);
771 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
773 /* Update vectorial force */
774 fix1 = _mm_macc_pd(dx10,fscal,fix1);
775 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
776 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
778 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
779 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
780 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 if (gmx_mm_any_lt(rsq11,rcutoff2))
791 /* REACTION-FIELD ELECTROSTATICS */
792 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
793 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
795 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
797 /* Update potential sum for this i atom from the interaction with this j atom. */
798 velec = _mm_and_pd(velec,cutoff_mask);
799 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
800 velecsum = _mm_add_pd(velecsum,velec);
804 fscal = _mm_and_pd(fscal,cutoff_mask);
806 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
808 /* Update vectorial force */
809 fix1 = _mm_macc_pd(dx11,fscal,fix1);
810 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
811 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
813 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
814 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
815 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 if (gmx_mm_any_lt(rsq12,rcutoff2))
826 /* REACTION-FIELD ELECTROSTATICS */
827 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
828 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
830 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm_and_pd(velec,cutoff_mask);
834 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
835 velecsum = _mm_add_pd(velecsum,velec);
839 fscal = _mm_and_pd(fscal,cutoff_mask);
841 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
843 /* Update vectorial force */
844 fix1 = _mm_macc_pd(dx12,fscal,fix1);
845 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
846 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
848 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
849 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
850 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 if (gmx_mm_any_lt(rsq20,rcutoff2))
861 /* REACTION-FIELD ELECTROSTATICS */
862 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
863 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
865 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
867 /* Update potential sum for this i atom from the interaction with this j atom. */
868 velec = _mm_and_pd(velec,cutoff_mask);
869 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
870 velecsum = _mm_add_pd(velecsum,velec);
874 fscal = _mm_and_pd(fscal,cutoff_mask);
876 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
878 /* Update vectorial force */
879 fix2 = _mm_macc_pd(dx20,fscal,fix2);
880 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
881 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
883 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
884 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
885 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 if (gmx_mm_any_lt(rsq21,rcutoff2))
896 /* REACTION-FIELD ELECTROSTATICS */
897 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
898 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
900 cutoff_mask = _mm_cmplt_pd(rsq21,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 /* Update vectorial force */
914 fix2 = _mm_macc_pd(dx21,fscal,fix2);
915 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
916 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
918 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
919 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
920 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 if (gmx_mm_any_lt(rsq22,rcutoff2))
931 /* REACTION-FIELD ELECTROSTATICS */
932 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
933 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
935 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
937 /* Update potential sum for this i atom from the interaction with this j atom. */
938 velec = _mm_and_pd(velec,cutoff_mask);
939 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
940 velecsum = _mm_add_pd(velecsum,velec);
944 fscal = _mm_and_pd(fscal,cutoff_mask);
946 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
948 /* Update vectorial force */
949 fix2 = _mm_macc_pd(dx22,fscal,fix2);
950 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
951 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
953 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
954 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
955 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
959 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
961 /* Inner loop uses 351 flops */
964 /* End of innermost loop */
966 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
967 f+i_coord_offset,fshift+i_shift_offset);
970 /* Update potential energies */
971 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
973 /* Increment number of inner iterations */
974 inneriter += j_index_end - j_index_start;
976 /* Outer loop uses 19 flops */
979 /* Increment number of outer iterations */
982 /* Update outer/inner flops */
984 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*351);
987 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_double
988 * Electrostatics interaction: ReactionField
989 * VdW interaction: None
990 * Geometry: Water3-Water3
991 * Calculate force/pot: Force
994 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_double
995 (t_nblist * gmx_restrict nlist,
996 rvec * gmx_restrict xx,
997 rvec * gmx_restrict ff,
998 t_forcerec * gmx_restrict fr,
999 t_mdatoms * gmx_restrict mdatoms,
1000 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1001 t_nrnb * gmx_restrict nrnb)
1003 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1004 * just 0 for non-waters.
1005 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1006 * jnr indices corresponding to data put in the four positions in the SIMD register.
1008 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1009 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1011 int j_coord_offsetA,j_coord_offsetB;
1012 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1013 real rcutoff_scalar;
1014 real *shiftvec,*fshift,*x,*f;
1015 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1017 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1019 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1021 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1022 int vdwjidx0A,vdwjidx0B;
1023 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1024 int vdwjidx1A,vdwjidx1B;
1025 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1026 int vdwjidx2A,vdwjidx2B;
1027 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1028 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1029 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1030 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1031 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1032 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1033 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1034 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1035 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1036 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1037 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1039 __m128d dummy_mask,cutoff_mask;
1040 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1041 __m128d one = _mm_set1_pd(1.0);
1042 __m128d two = _mm_set1_pd(2.0);
1048 jindex = nlist->jindex;
1050 shiftidx = nlist->shift;
1052 shiftvec = fr->shift_vec[0];
1053 fshift = fr->fshift[0];
1054 facel = _mm_set1_pd(fr->epsfac);
1055 charge = mdatoms->chargeA;
1056 krf = _mm_set1_pd(fr->ic->k_rf);
1057 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1058 crf = _mm_set1_pd(fr->ic->c_rf);
1060 /* Setup water-specific parameters */
1061 inr = nlist->iinr[0];
1062 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1063 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1064 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1066 jq0 = _mm_set1_pd(charge[inr+0]);
1067 jq1 = _mm_set1_pd(charge[inr+1]);
1068 jq2 = _mm_set1_pd(charge[inr+2]);
1069 qq00 = _mm_mul_pd(iq0,jq0);
1070 qq01 = _mm_mul_pd(iq0,jq1);
1071 qq02 = _mm_mul_pd(iq0,jq2);
1072 qq10 = _mm_mul_pd(iq1,jq0);
1073 qq11 = _mm_mul_pd(iq1,jq1);
1074 qq12 = _mm_mul_pd(iq1,jq2);
1075 qq20 = _mm_mul_pd(iq2,jq0);
1076 qq21 = _mm_mul_pd(iq2,jq1);
1077 qq22 = _mm_mul_pd(iq2,jq2);
1079 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1080 rcutoff_scalar = fr->rcoulomb;
1081 rcutoff = _mm_set1_pd(rcutoff_scalar);
1082 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1084 /* Avoid stupid compiler warnings */
1086 j_coord_offsetA = 0;
1087 j_coord_offsetB = 0;
1092 /* Start outer loop over neighborlists */
1093 for(iidx=0; iidx<nri; iidx++)
1095 /* Load shift vector for this list */
1096 i_shift_offset = DIM*shiftidx[iidx];
1098 /* Load limits for loop over neighbors */
1099 j_index_start = jindex[iidx];
1100 j_index_end = jindex[iidx+1];
1102 /* Get outer coordinate index */
1104 i_coord_offset = DIM*inr;
1106 /* Load i particle coords and add shift vector */
1107 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1108 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1110 fix0 = _mm_setzero_pd();
1111 fiy0 = _mm_setzero_pd();
1112 fiz0 = _mm_setzero_pd();
1113 fix1 = _mm_setzero_pd();
1114 fiy1 = _mm_setzero_pd();
1115 fiz1 = _mm_setzero_pd();
1116 fix2 = _mm_setzero_pd();
1117 fiy2 = _mm_setzero_pd();
1118 fiz2 = _mm_setzero_pd();
1120 /* Start inner kernel loop */
1121 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1124 /* Get j neighbor index, and coordinate index */
1126 jnrB = jjnr[jidx+1];
1127 j_coord_offsetA = DIM*jnrA;
1128 j_coord_offsetB = DIM*jnrB;
1130 /* load j atom coordinates */
1131 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1132 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1134 /* Calculate displacement vector */
1135 dx00 = _mm_sub_pd(ix0,jx0);
1136 dy00 = _mm_sub_pd(iy0,jy0);
1137 dz00 = _mm_sub_pd(iz0,jz0);
1138 dx01 = _mm_sub_pd(ix0,jx1);
1139 dy01 = _mm_sub_pd(iy0,jy1);
1140 dz01 = _mm_sub_pd(iz0,jz1);
1141 dx02 = _mm_sub_pd(ix0,jx2);
1142 dy02 = _mm_sub_pd(iy0,jy2);
1143 dz02 = _mm_sub_pd(iz0,jz2);
1144 dx10 = _mm_sub_pd(ix1,jx0);
1145 dy10 = _mm_sub_pd(iy1,jy0);
1146 dz10 = _mm_sub_pd(iz1,jz0);
1147 dx11 = _mm_sub_pd(ix1,jx1);
1148 dy11 = _mm_sub_pd(iy1,jy1);
1149 dz11 = _mm_sub_pd(iz1,jz1);
1150 dx12 = _mm_sub_pd(ix1,jx2);
1151 dy12 = _mm_sub_pd(iy1,jy2);
1152 dz12 = _mm_sub_pd(iz1,jz2);
1153 dx20 = _mm_sub_pd(ix2,jx0);
1154 dy20 = _mm_sub_pd(iy2,jy0);
1155 dz20 = _mm_sub_pd(iz2,jz0);
1156 dx21 = _mm_sub_pd(ix2,jx1);
1157 dy21 = _mm_sub_pd(iy2,jy1);
1158 dz21 = _mm_sub_pd(iz2,jz1);
1159 dx22 = _mm_sub_pd(ix2,jx2);
1160 dy22 = _mm_sub_pd(iy2,jy2);
1161 dz22 = _mm_sub_pd(iz2,jz2);
1163 /* Calculate squared distance and things based on it */
1164 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1165 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1166 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1167 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1168 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1169 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1170 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1171 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1172 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1174 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1175 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1176 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1177 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1178 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1179 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1180 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1181 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1182 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1184 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1185 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1186 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1187 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1188 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1189 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1190 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1191 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1192 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1194 fjx0 = _mm_setzero_pd();
1195 fjy0 = _mm_setzero_pd();
1196 fjz0 = _mm_setzero_pd();
1197 fjx1 = _mm_setzero_pd();
1198 fjy1 = _mm_setzero_pd();
1199 fjz1 = _mm_setzero_pd();
1200 fjx2 = _mm_setzero_pd();
1201 fjy2 = _mm_setzero_pd();
1202 fjz2 = _mm_setzero_pd();
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 if (gmx_mm_any_lt(rsq00,rcutoff2))
1211 /* REACTION-FIELD ELECTROSTATICS */
1212 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1214 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1218 fscal = _mm_and_pd(fscal,cutoff_mask);
1220 /* Update vectorial force */
1221 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1222 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1223 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1225 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1226 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1227 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 if (gmx_mm_any_lt(rsq01,rcutoff2))
1238 /* REACTION-FIELD ELECTROSTATICS */
1239 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1241 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1245 fscal = _mm_and_pd(fscal,cutoff_mask);
1247 /* Update vectorial force */
1248 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1249 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1250 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1252 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1253 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1254 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1262 if (gmx_mm_any_lt(rsq02,rcutoff2))
1265 /* REACTION-FIELD ELECTROSTATICS */
1266 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1268 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1272 fscal = _mm_and_pd(fscal,cutoff_mask);
1274 /* Update vectorial force */
1275 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1276 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1277 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1279 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1280 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1281 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 if (gmx_mm_any_lt(rsq10,rcutoff2))
1292 /* REACTION-FIELD ELECTROSTATICS */
1293 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1295 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1299 fscal = _mm_and_pd(fscal,cutoff_mask);
1301 /* Update vectorial force */
1302 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1303 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1304 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1306 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1307 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1308 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 if (gmx_mm_any_lt(rsq11,rcutoff2))
1319 /* REACTION-FIELD ELECTROSTATICS */
1320 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1322 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1326 fscal = _mm_and_pd(fscal,cutoff_mask);
1328 /* Update vectorial force */
1329 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1330 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1331 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1333 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1334 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1335 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1339 /**************************
1340 * CALCULATE INTERACTIONS *
1341 **************************/
1343 if (gmx_mm_any_lt(rsq12,rcutoff2))
1346 /* REACTION-FIELD ELECTROSTATICS */
1347 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1349 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1353 fscal = _mm_and_pd(fscal,cutoff_mask);
1355 /* Update vectorial force */
1356 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1357 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1358 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1360 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1361 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1362 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1366 /**************************
1367 * CALCULATE INTERACTIONS *
1368 **************************/
1370 if (gmx_mm_any_lt(rsq20,rcutoff2))
1373 /* REACTION-FIELD ELECTROSTATICS */
1374 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1376 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1380 fscal = _mm_and_pd(fscal,cutoff_mask);
1382 /* Update vectorial force */
1383 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1384 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1385 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1387 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1388 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1389 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1393 /**************************
1394 * CALCULATE INTERACTIONS *
1395 **************************/
1397 if (gmx_mm_any_lt(rsq21,rcutoff2))
1400 /* REACTION-FIELD ELECTROSTATICS */
1401 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1403 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1407 fscal = _mm_and_pd(fscal,cutoff_mask);
1409 /* Update vectorial force */
1410 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1411 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1412 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1414 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1415 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1416 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1420 /**************************
1421 * CALCULATE INTERACTIONS *
1422 **************************/
1424 if (gmx_mm_any_lt(rsq22,rcutoff2))
1427 /* REACTION-FIELD ELECTROSTATICS */
1428 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1430 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1434 fscal = _mm_and_pd(fscal,cutoff_mask);
1436 /* Update vectorial force */
1437 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1438 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1439 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1441 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1442 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1443 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1447 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1449 /* Inner loop uses 297 flops */
1452 if(jidx<j_index_end)
1456 j_coord_offsetA = DIM*jnrA;
1458 /* load j atom coordinates */
1459 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1460 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1462 /* Calculate displacement vector */
1463 dx00 = _mm_sub_pd(ix0,jx0);
1464 dy00 = _mm_sub_pd(iy0,jy0);
1465 dz00 = _mm_sub_pd(iz0,jz0);
1466 dx01 = _mm_sub_pd(ix0,jx1);
1467 dy01 = _mm_sub_pd(iy0,jy1);
1468 dz01 = _mm_sub_pd(iz0,jz1);
1469 dx02 = _mm_sub_pd(ix0,jx2);
1470 dy02 = _mm_sub_pd(iy0,jy2);
1471 dz02 = _mm_sub_pd(iz0,jz2);
1472 dx10 = _mm_sub_pd(ix1,jx0);
1473 dy10 = _mm_sub_pd(iy1,jy0);
1474 dz10 = _mm_sub_pd(iz1,jz0);
1475 dx11 = _mm_sub_pd(ix1,jx1);
1476 dy11 = _mm_sub_pd(iy1,jy1);
1477 dz11 = _mm_sub_pd(iz1,jz1);
1478 dx12 = _mm_sub_pd(ix1,jx2);
1479 dy12 = _mm_sub_pd(iy1,jy2);
1480 dz12 = _mm_sub_pd(iz1,jz2);
1481 dx20 = _mm_sub_pd(ix2,jx0);
1482 dy20 = _mm_sub_pd(iy2,jy0);
1483 dz20 = _mm_sub_pd(iz2,jz0);
1484 dx21 = _mm_sub_pd(ix2,jx1);
1485 dy21 = _mm_sub_pd(iy2,jy1);
1486 dz21 = _mm_sub_pd(iz2,jz1);
1487 dx22 = _mm_sub_pd(ix2,jx2);
1488 dy22 = _mm_sub_pd(iy2,jy2);
1489 dz22 = _mm_sub_pd(iz2,jz2);
1491 /* Calculate squared distance and things based on it */
1492 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1493 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1494 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1495 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1496 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1497 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1498 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1499 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1500 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1502 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1503 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1504 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1505 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1506 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1507 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1508 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1509 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1510 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1512 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1513 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1514 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1515 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1516 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1517 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1518 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1519 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1520 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1522 fjx0 = _mm_setzero_pd();
1523 fjy0 = _mm_setzero_pd();
1524 fjz0 = _mm_setzero_pd();
1525 fjx1 = _mm_setzero_pd();
1526 fjy1 = _mm_setzero_pd();
1527 fjz1 = _mm_setzero_pd();
1528 fjx2 = _mm_setzero_pd();
1529 fjy2 = _mm_setzero_pd();
1530 fjz2 = _mm_setzero_pd();
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 if (gmx_mm_any_lt(rsq00,rcutoff2))
1539 /* REACTION-FIELD ELECTROSTATICS */
1540 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1542 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1546 fscal = _mm_and_pd(fscal,cutoff_mask);
1548 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1550 /* Update vectorial force */
1551 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1552 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1553 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1555 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1556 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1557 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1561 /**************************
1562 * CALCULATE INTERACTIONS *
1563 **************************/
1565 if (gmx_mm_any_lt(rsq01,rcutoff2))
1568 /* REACTION-FIELD ELECTROSTATICS */
1569 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1571 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1575 fscal = _mm_and_pd(fscal,cutoff_mask);
1577 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1579 /* Update vectorial force */
1580 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1581 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1582 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1584 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1585 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1586 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1590 /**************************
1591 * CALCULATE INTERACTIONS *
1592 **************************/
1594 if (gmx_mm_any_lt(rsq02,rcutoff2))
1597 /* REACTION-FIELD ELECTROSTATICS */
1598 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1600 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1604 fscal = _mm_and_pd(fscal,cutoff_mask);
1606 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1608 /* Update vectorial force */
1609 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1610 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1611 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1613 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1614 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1615 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1619 /**************************
1620 * CALCULATE INTERACTIONS *
1621 **************************/
1623 if (gmx_mm_any_lt(rsq10,rcutoff2))
1626 /* REACTION-FIELD ELECTROSTATICS */
1627 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1629 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1633 fscal = _mm_and_pd(fscal,cutoff_mask);
1635 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1637 /* Update vectorial force */
1638 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1639 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1640 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1642 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1643 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1644 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1648 /**************************
1649 * CALCULATE INTERACTIONS *
1650 **************************/
1652 if (gmx_mm_any_lt(rsq11,rcutoff2))
1655 /* REACTION-FIELD ELECTROSTATICS */
1656 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1658 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1662 fscal = _mm_and_pd(fscal,cutoff_mask);
1664 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1666 /* Update vectorial force */
1667 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1668 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1669 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1671 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1672 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1673 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1677 /**************************
1678 * CALCULATE INTERACTIONS *
1679 **************************/
1681 if (gmx_mm_any_lt(rsq12,rcutoff2))
1684 /* REACTION-FIELD ELECTROSTATICS */
1685 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1687 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1691 fscal = _mm_and_pd(fscal,cutoff_mask);
1693 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1695 /* Update vectorial force */
1696 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1697 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1698 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1700 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1701 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1702 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1706 /**************************
1707 * CALCULATE INTERACTIONS *
1708 **************************/
1710 if (gmx_mm_any_lt(rsq20,rcutoff2))
1713 /* REACTION-FIELD ELECTROSTATICS */
1714 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1716 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1720 fscal = _mm_and_pd(fscal,cutoff_mask);
1722 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1724 /* Update vectorial force */
1725 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1726 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1727 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1729 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1730 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1731 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1739 if (gmx_mm_any_lt(rsq21,rcutoff2))
1742 /* REACTION-FIELD ELECTROSTATICS */
1743 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1745 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1749 fscal = _mm_and_pd(fscal,cutoff_mask);
1751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1753 /* Update vectorial force */
1754 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1755 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1756 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1758 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1759 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1760 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1764 /**************************
1765 * CALCULATE INTERACTIONS *
1766 **************************/
1768 if (gmx_mm_any_lt(rsq22,rcutoff2))
1771 /* REACTION-FIELD ELECTROSTATICS */
1772 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1774 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1778 fscal = _mm_and_pd(fscal,cutoff_mask);
1780 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1782 /* Update vectorial force */
1783 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1784 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1785 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1787 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1788 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1789 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1793 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1795 /* Inner loop uses 297 flops */
1798 /* End of innermost loop */
1800 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1801 f+i_coord_offset,fshift+i_shift_offset);
1803 /* Increment number of inner iterations */
1804 inneriter += j_index_end - j_index_start;
1806 /* Outer loop uses 18 flops */
1809 /* Increment number of outer iterations */
1812 /* Update outer/inner flops */
1814 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*297);