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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B;
93 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
94 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
95 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
96 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
97 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
98 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
99 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
100 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
101 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
102 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_pd(fr->ic->k_rf);
123 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
124 crf = _mm_set1_pd(fr->ic->c_rf);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
129 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
130 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
132 jq1 = _mm_set1_pd(charge[inr+1]);
133 jq2 = _mm_set1_pd(charge[inr+2]);
134 jq3 = _mm_set1_pd(charge[inr+3]);
135 qq11 = _mm_mul_pd(iq1,jq1);
136 qq12 = _mm_mul_pd(iq1,jq2);
137 qq13 = _mm_mul_pd(iq1,jq3);
138 qq21 = _mm_mul_pd(iq2,jq1);
139 qq22 = _mm_mul_pd(iq2,jq2);
140 qq23 = _mm_mul_pd(iq2,jq3);
141 qq31 = _mm_mul_pd(iq3,jq1);
142 qq32 = _mm_mul_pd(iq3,jq2);
143 qq33 = _mm_mul_pd(iq3,jq3);
145 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
146 rcutoff_scalar = fr->rcoulomb;
147 rcutoff = _mm_set1_pd(rcutoff_scalar);
148 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
150 /* Avoid stupid compiler warnings */
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
174 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
176 fix1 = _mm_setzero_pd();
177 fiy1 = _mm_setzero_pd();
178 fiz1 = _mm_setzero_pd();
179 fix2 = _mm_setzero_pd();
180 fiy2 = _mm_setzero_pd();
181 fiz2 = _mm_setzero_pd();
182 fix3 = _mm_setzero_pd();
183 fiy3 = _mm_setzero_pd();
184 fiz3 = _mm_setzero_pd();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_pd();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
193 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
199 /* load j atom coordinates */
200 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
201 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
203 /* Calculate displacement vector */
204 dx11 = _mm_sub_pd(ix1,jx1);
205 dy11 = _mm_sub_pd(iy1,jy1);
206 dz11 = _mm_sub_pd(iz1,jz1);
207 dx12 = _mm_sub_pd(ix1,jx2);
208 dy12 = _mm_sub_pd(iy1,jy2);
209 dz12 = _mm_sub_pd(iz1,jz2);
210 dx13 = _mm_sub_pd(ix1,jx3);
211 dy13 = _mm_sub_pd(iy1,jy3);
212 dz13 = _mm_sub_pd(iz1,jz3);
213 dx21 = _mm_sub_pd(ix2,jx1);
214 dy21 = _mm_sub_pd(iy2,jy1);
215 dz21 = _mm_sub_pd(iz2,jz1);
216 dx22 = _mm_sub_pd(ix2,jx2);
217 dy22 = _mm_sub_pd(iy2,jy2);
218 dz22 = _mm_sub_pd(iz2,jz2);
219 dx23 = _mm_sub_pd(ix2,jx3);
220 dy23 = _mm_sub_pd(iy2,jy3);
221 dz23 = _mm_sub_pd(iz2,jz3);
222 dx31 = _mm_sub_pd(ix3,jx1);
223 dy31 = _mm_sub_pd(iy3,jy1);
224 dz31 = _mm_sub_pd(iz3,jz1);
225 dx32 = _mm_sub_pd(ix3,jx2);
226 dy32 = _mm_sub_pd(iy3,jy2);
227 dz32 = _mm_sub_pd(iz3,jz2);
228 dx33 = _mm_sub_pd(ix3,jx3);
229 dy33 = _mm_sub_pd(iy3,jy3);
230 dz33 = _mm_sub_pd(iz3,jz3);
232 /* Calculate squared distance and things based on it */
233 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
234 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
235 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
236 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
237 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
238 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
239 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
240 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
241 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
243 rinv11 = gmx_mm_invsqrt_pd(rsq11);
244 rinv12 = gmx_mm_invsqrt_pd(rsq12);
245 rinv13 = gmx_mm_invsqrt_pd(rsq13);
246 rinv21 = gmx_mm_invsqrt_pd(rsq21);
247 rinv22 = gmx_mm_invsqrt_pd(rsq22);
248 rinv23 = gmx_mm_invsqrt_pd(rsq23);
249 rinv31 = gmx_mm_invsqrt_pd(rsq31);
250 rinv32 = gmx_mm_invsqrt_pd(rsq32);
251 rinv33 = gmx_mm_invsqrt_pd(rsq33);
253 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
254 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
255 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
256 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
257 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
258 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
259 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
260 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
261 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
263 fjx1 = _mm_setzero_pd();
264 fjy1 = _mm_setzero_pd();
265 fjz1 = _mm_setzero_pd();
266 fjx2 = _mm_setzero_pd();
267 fjy2 = _mm_setzero_pd();
268 fjz2 = _mm_setzero_pd();
269 fjx3 = _mm_setzero_pd();
270 fjy3 = _mm_setzero_pd();
271 fjz3 = _mm_setzero_pd();
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
277 if (gmx_mm_any_lt(rsq11,rcutoff2))
280 /* REACTION-FIELD ELECTROSTATICS */
281 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
282 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
284 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velec = _mm_and_pd(velec,cutoff_mask);
288 velecsum = _mm_add_pd(velecsum,velec);
292 fscal = _mm_and_pd(fscal,cutoff_mask);
294 /* Update vectorial force */
295 fix1 = _mm_macc_pd(dx11,fscal,fix1);
296 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
297 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
299 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
300 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
301 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 if (gmx_mm_any_lt(rsq12,rcutoff2))
312 /* REACTION-FIELD ELECTROSTATICS */
313 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
314 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
316 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velec = _mm_and_pd(velec,cutoff_mask);
320 velecsum = _mm_add_pd(velecsum,velec);
324 fscal = _mm_and_pd(fscal,cutoff_mask);
326 /* Update vectorial force */
327 fix1 = _mm_macc_pd(dx12,fscal,fix1);
328 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
329 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
331 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
332 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
333 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 if (gmx_mm_any_lt(rsq13,rcutoff2))
344 /* REACTION-FIELD ELECTROSTATICS */
345 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
346 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
348 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velec = _mm_and_pd(velec,cutoff_mask);
352 velecsum = _mm_add_pd(velecsum,velec);
356 fscal = _mm_and_pd(fscal,cutoff_mask);
358 /* Update vectorial force */
359 fix1 = _mm_macc_pd(dx13,fscal,fix1);
360 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
361 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
363 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
364 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
365 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
369 /**************************
370 * CALCULATE INTERACTIONS *
371 **************************/
373 if (gmx_mm_any_lt(rsq21,rcutoff2))
376 /* REACTION-FIELD ELECTROSTATICS */
377 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
378 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
380 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _mm_and_pd(velec,cutoff_mask);
384 velecsum = _mm_add_pd(velecsum,velec);
388 fscal = _mm_and_pd(fscal,cutoff_mask);
390 /* Update vectorial force */
391 fix2 = _mm_macc_pd(dx21,fscal,fix2);
392 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
393 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
395 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
396 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
397 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 if (gmx_mm_any_lt(rsq22,rcutoff2))
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
410 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
412 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _mm_and_pd(velec,cutoff_mask);
416 velecsum = _mm_add_pd(velecsum,velec);
420 fscal = _mm_and_pd(fscal,cutoff_mask);
422 /* Update vectorial force */
423 fix2 = _mm_macc_pd(dx22,fscal,fix2);
424 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
425 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
427 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
428 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
429 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 if (gmx_mm_any_lt(rsq23,rcutoff2))
440 /* REACTION-FIELD ELECTROSTATICS */
441 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
442 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
444 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velec = _mm_and_pd(velec,cutoff_mask);
448 velecsum = _mm_add_pd(velecsum,velec);
452 fscal = _mm_and_pd(fscal,cutoff_mask);
454 /* Update vectorial force */
455 fix2 = _mm_macc_pd(dx23,fscal,fix2);
456 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
457 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
459 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
460 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
461 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 if (gmx_mm_any_lt(rsq31,rcutoff2))
472 /* REACTION-FIELD ELECTROSTATICS */
473 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
474 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
476 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velec = _mm_and_pd(velec,cutoff_mask);
480 velecsum = _mm_add_pd(velecsum,velec);
484 fscal = _mm_and_pd(fscal,cutoff_mask);
486 /* Update vectorial force */
487 fix3 = _mm_macc_pd(dx31,fscal,fix3);
488 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
489 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
491 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
492 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
493 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 if (gmx_mm_any_lt(rsq32,rcutoff2))
504 /* REACTION-FIELD ELECTROSTATICS */
505 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
506 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
508 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velec = _mm_and_pd(velec,cutoff_mask);
512 velecsum = _mm_add_pd(velecsum,velec);
516 fscal = _mm_and_pd(fscal,cutoff_mask);
518 /* Update vectorial force */
519 fix3 = _mm_macc_pd(dx32,fscal,fix3);
520 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
521 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
523 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
524 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
525 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 if (gmx_mm_any_lt(rsq33,rcutoff2))
536 /* REACTION-FIELD ELECTROSTATICS */
537 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
538 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
540 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
542 /* Update potential sum for this i atom from the interaction with this j atom. */
543 velec = _mm_and_pd(velec,cutoff_mask);
544 velecsum = _mm_add_pd(velecsum,velec);
548 fscal = _mm_and_pd(fscal,cutoff_mask);
550 /* Update vectorial force */
551 fix3 = _mm_macc_pd(dx33,fscal,fix3);
552 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
553 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
555 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
556 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
557 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
561 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
563 /* Inner loop uses 351 flops */
570 j_coord_offsetA = DIM*jnrA;
572 /* load j atom coordinates */
573 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
574 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
576 /* Calculate displacement vector */
577 dx11 = _mm_sub_pd(ix1,jx1);
578 dy11 = _mm_sub_pd(iy1,jy1);
579 dz11 = _mm_sub_pd(iz1,jz1);
580 dx12 = _mm_sub_pd(ix1,jx2);
581 dy12 = _mm_sub_pd(iy1,jy2);
582 dz12 = _mm_sub_pd(iz1,jz2);
583 dx13 = _mm_sub_pd(ix1,jx3);
584 dy13 = _mm_sub_pd(iy1,jy3);
585 dz13 = _mm_sub_pd(iz1,jz3);
586 dx21 = _mm_sub_pd(ix2,jx1);
587 dy21 = _mm_sub_pd(iy2,jy1);
588 dz21 = _mm_sub_pd(iz2,jz1);
589 dx22 = _mm_sub_pd(ix2,jx2);
590 dy22 = _mm_sub_pd(iy2,jy2);
591 dz22 = _mm_sub_pd(iz2,jz2);
592 dx23 = _mm_sub_pd(ix2,jx3);
593 dy23 = _mm_sub_pd(iy2,jy3);
594 dz23 = _mm_sub_pd(iz2,jz3);
595 dx31 = _mm_sub_pd(ix3,jx1);
596 dy31 = _mm_sub_pd(iy3,jy1);
597 dz31 = _mm_sub_pd(iz3,jz1);
598 dx32 = _mm_sub_pd(ix3,jx2);
599 dy32 = _mm_sub_pd(iy3,jy2);
600 dz32 = _mm_sub_pd(iz3,jz2);
601 dx33 = _mm_sub_pd(ix3,jx3);
602 dy33 = _mm_sub_pd(iy3,jy3);
603 dz33 = _mm_sub_pd(iz3,jz3);
605 /* Calculate squared distance and things based on it */
606 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
607 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
608 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
609 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
610 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
611 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
612 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
613 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
614 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
616 rinv11 = gmx_mm_invsqrt_pd(rsq11);
617 rinv12 = gmx_mm_invsqrt_pd(rsq12);
618 rinv13 = gmx_mm_invsqrt_pd(rsq13);
619 rinv21 = gmx_mm_invsqrt_pd(rsq21);
620 rinv22 = gmx_mm_invsqrt_pd(rsq22);
621 rinv23 = gmx_mm_invsqrt_pd(rsq23);
622 rinv31 = gmx_mm_invsqrt_pd(rsq31);
623 rinv32 = gmx_mm_invsqrt_pd(rsq32);
624 rinv33 = gmx_mm_invsqrt_pd(rsq33);
626 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
627 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
628 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
629 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
630 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
631 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
632 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
633 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
634 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
636 fjx1 = _mm_setzero_pd();
637 fjy1 = _mm_setzero_pd();
638 fjz1 = _mm_setzero_pd();
639 fjx2 = _mm_setzero_pd();
640 fjy2 = _mm_setzero_pd();
641 fjz2 = _mm_setzero_pd();
642 fjx3 = _mm_setzero_pd();
643 fjy3 = _mm_setzero_pd();
644 fjz3 = _mm_setzero_pd();
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 if (gmx_mm_any_lt(rsq11,rcutoff2))
653 /* REACTION-FIELD ELECTROSTATICS */
654 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
655 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
657 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
659 /* Update potential sum for this i atom from the interaction with this j atom. */
660 velec = _mm_and_pd(velec,cutoff_mask);
661 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
662 velecsum = _mm_add_pd(velecsum,velec);
666 fscal = _mm_and_pd(fscal,cutoff_mask);
668 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
670 /* Update vectorial force */
671 fix1 = _mm_macc_pd(dx11,fscal,fix1);
672 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
673 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
675 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
676 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
677 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 if (gmx_mm_any_lt(rsq12,rcutoff2))
688 /* REACTION-FIELD ELECTROSTATICS */
689 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
690 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
692 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
694 /* Update potential sum for this i atom from the interaction with this j atom. */
695 velec = _mm_and_pd(velec,cutoff_mask);
696 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
697 velecsum = _mm_add_pd(velecsum,velec);
701 fscal = _mm_and_pd(fscal,cutoff_mask);
703 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
705 /* Update vectorial force */
706 fix1 = _mm_macc_pd(dx12,fscal,fix1);
707 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
708 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
710 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
711 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
712 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
716 /**************************
717 * CALCULATE INTERACTIONS *
718 **************************/
720 if (gmx_mm_any_lt(rsq13,rcutoff2))
723 /* REACTION-FIELD ELECTROSTATICS */
724 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
725 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
727 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_and_pd(velec,cutoff_mask);
731 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
732 velecsum = _mm_add_pd(velecsum,velec);
736 fscal = _mm_and_pd(fscal,cutoff_mask);
738 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
740 /* Update vectorial force */
741 fix1 = _mm_macc_pd(dx13,fscal,fix1);
742 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
743 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
745 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
746 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
747 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 if (gmx_mm_any_lt(rsq21,rcutoff2))
758 /* REACTION-FIELD ELECTROSTATICS */
759 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
760 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
762 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
764 /* Update potential sum for this i atom from the interaction with this j atom. */
765 velec = _mm_and_pd(velec,cutoff_mask);
766 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
767 velecsum = _mm_add_pd(velecsum,velec);
771 fscal = _mm_and_pd(fscal,cutoff_mask);
773 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
775 /* Update vectorial force */
776 fix2 = _mm_macc_pd(dx21,fscal,fix2);
777 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
778 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
780 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
781 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
782 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
786 /**************************
787 * CALCULATE INTERACTIONS *
788 **************************/
790 if (gmx_mm_any_lt(rsq22,rcutoff2))
793 /* REACTION-FIELD ELECTROSTATICS */
794 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
795 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
797 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm_and_pd(velec,cutoff_mask);
801 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
802 velecsum = _mm_add_pd(velecsum,velec);
806 fscal = _mm_and_pd(fscal,cutoff_mask);
808 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
810 /* Update vectorial force */
811 fix2 = _mm_macc_pd(dx22,fscal,fix2);
812 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
813 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
815 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
816 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
817 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 if (gmx_mm_any_lt(rsq23,rcutoff2))
828 /* REACTION-FIELD ELECTROSTATICS */
829 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
830 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
832 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
834 /* Update potential sum for this i atom from the interaction with this j atom. */
835 velec = _mm_and_pd(velec,cutoff_mask);
836 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
837 velecsum = _mm_add_pd(velecsum,velec);
841 fscal = _mm_and_pd(fscal,cutoff_mask);
843 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
845 /* Update vectorial force */
846 fix2 = _mm_macc_pd(dx23,fscal,fix2);
847 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
848 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
850 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
851 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
852 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 if (gmx_mm_any_lt(rsq31,rcutoff2))
863 /* REACTION-FIELD ELECTROSTATICS */
864 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
865 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
867 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
869 /* Update potential sum for this i atom from the interaction with this j atom. */
870 velec = _mm_and_pd(velec,cutoff_mask);
871 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
872 velecsum = _mm_add_pd(velecsum,velec);
876 fscal = _mm_and_pd(fscal,cutoff_mask);
878 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
880 /* Update vectorial force */
881 fix3 = _mm_macc_pd(dx31,fscal,fix3);
882 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
883 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
885 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
886 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
887 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 if (gmx_mm_any_lt(rsq32,rcutoff2))
898 /* REACTION-FIELD ELECTROSTATICS */
899 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
900 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
902 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
904 /* Update potential sum for this i atom from the interaction with this j atom. */
905 velec = _mm_and_pd(velec,cutoff_mask);
906 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
907 velecsum = _mm_add_pd(velecsum,velec);
911 fscal = _mm_and_pd(fscal,cutoff_mask);
913 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
915 /* Update vectorial force */
916 fix3 = _mm_macc_pd(dx32,fscal,fix3);
917 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
918 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
920 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
921 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
922 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
930 if (gmx_mm_any_lt(rsq33,rcutoff2))
933 /* REACTION-FIELD ELECTROSTATICS */
934 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
935 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
937 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
939 /* Update potential sum for this i atom from the interaction with this j atom. */
940 velec = _mm_and_pd(velec,cutoff_mask);
941 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
942 velecsum = _mm_add_pd(velecsum,velec);
946 fscal = _mm_and_pd(fscal,cutoff_mask);
948 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
950 /* Update vectorial force */
951 fix3 = _mm_macc_pd(dx33,fscal,fix3);
952 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
953 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
955 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
956 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
957 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
961 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
963 /* Inner loop uses 351 flops */
966 /* End of innermost loop */
968 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
969 f+i_coord_offset+DIM,fshift+i_shift_offset);
972 /* Update potential energies */
973 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
975 /* Increment number of inner iterations */
976 inneriter += j_index_end - j_index_start;
978 /* Outer loop uses 19 flops */
981 /* Increment number of outer iterations */
984 /* Update outer/inner flops */
986 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*351);
989 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_128_fma_double
990 * Electrostatics interaction: ReactionField
991 * VdW interaction: None
992 * Geometry: Water4-Water4
993 * Calculate force/pot: Force
996 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_128_fma_double
997 (t_nblist * gmx_restrict nlist,
998 rvec * gmx_restrict xx,
999 rvec * gmx_restrict ff,
1000 t_forcerec * gmx_restrict fr,
1001 t_mdatoms * gmx_restrict mdatoms,
1002 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1003 t_nrnb * gmx_restrict nrnb)
1005 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1006 * just 0 for non-waters.
1007 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1008 * jnr indices corresponding to data put in the four positions in the SIMD register.
1010 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1011 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1013 int j_coord_offsetA,j_coord_offsetB;
1014 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1015 real rcutoff_scalar;
1016 real *shiftvec,*fshift,*x,*f;
1017 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1019 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1021 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1023 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B;
1029 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1030 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1031 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1032 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1033 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1034 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1035 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1036 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1037 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1038 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1039 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1041 __m128d dummy_mask,cutoff_mask;
1042 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1043 __m128d one = _mm_set1_pd(1.0);
1044 __m128d two = _mm_set1_pd(2.0);
1050 jindex = nlist->jindex;
1052 shiftidx = nlist->shift;
1054 shiftvec = fr->shift_vec[0];
1055 fshift = fr->fshift[0];
1056 facel = _mm_set1_pd(fr->epsfac);
1057 charge = mdatoms->chargeA;
1058 krf = _mm_set1_pd(fr->ic->k_rf);
1059 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1060 crf = _mm_set1_pd(fr->ic->c_rf);
1062 /* Setup water-specific parameters */
1063 inr = nlist->iinr[0];
1064 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1065 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1066 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1068 jq1 = _mm_set1_pd(charge[inr+1]);
1069 jq2 = _mm_set1_pd(charge[inr+2]);
1070 jq3 = _mm_set1_pd(charge[inr+3]);
1071 qq11 = _mm_mul_pd(iq1,jq1);
1072 qq12 = _mm_mul_pd(iq1,jq2);
1073 qq13 = _mm_mul_pd(iq1,jq3);
1074 qq21 = _mm_mul_pd(iq2,jq1);
1075 qq22 = _mm_mul_pd(iq2,jq2);
1076 qq23 = _mm_mul_pd(iq2,jq3);
1077 qq31 = _mm_mul_pd(iq3,jq1);
1078 qq32 = _mm_mul_pd(iq3,jq2);
1079 qq33 = _mm_mul_pd(iq3,jq3);
1081 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1082 rcutoff_scalar = fr->rcoulomb;
1083 rcutoff = _mm_set1_pd(rcutoff_scalar);
1084 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1086 /* Avoid stupid compiler warnings */
1088 j_coord_offsetA = 0;
1089 j_coord_offsetB = 0;
1094 /* Start outer loop over neighborlists */
1095 for(iidx=0; iidx<nri; iidx++)
1097 /* Load shift vector for this list */
1098 i_shift_offset = DIM*shiftidx[iidx];
1100 /* Load limits for loop over neighbors */
1101 j_index_start = jindex[iidx];
1102 j_index_end = jindex[iidx+1];
1104 /* Get outer coordinate index */
1106 i_coord_offset = DIM*inr;
1108 /* Load i particle coords and add shift vector */
1109 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1110 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1112 fix1 = _mm_setzero_pd();
1113 fiy1 = _mm_setzero_pd();
1114 fiz1 = _mm_setzero_pd();
1115 fix2 = _mm_setzero_pd();
1116 fiy2 = _mm_setzero_pd();
1117 fiz2 = _mm_setzero_pd();
1118 fix3 = _mm_setzero_pd();
1119 fiy3 = _mm_setzero_pd();
1120 fiz3 = _mm_setzero_pd();
1122 /* Start inner kernel loop */
1123 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1126 /* Get j neighbor index, and coordinate index */
1128 jnrB = jjnr[jidx+1];
1129 j_coord_offsetA = DIM*jnrA;
1130 j_coord_offsetB = DIM*jnrB;
1132 /* load j atom coordinates */
1133 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1134 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1136 /* Calculate displacement vector */
1137 dx11 = _mm_sub_pd(ix1,jx1);
1138 dy11 = _mm_sub_pd(iy1,jy1);
1139 dz11 = _mm_sub_pd(iz1,jz1);
1140 dx12 = _mm_sub_pd(ix1,jx2);
1141 dy12 = _mm_sub_pd(iy1,jy2);
1142 dz12 = _mm_sub_pd(iz1,jz2);
1143 dx13 = _mm_sub_pd(ix1,jx3);
1144 dy13 = _mm_sub_pd(iy1,jy3);
1145 dz13 = _mm_sub_pd(iz1,jz3);
1146 dx21 = _mm_sub_pd(ix2,jx1);
1147 dy21 = _mm_sub_pd(iy2,jy1);
1148 dz21 = _mm_sub_pd(iz2,jz1);
1149 dx22 = _mm_sub_pd(ix2,jx2);
1150 dy22 = _mm_sub_pd(iy2,jy2);
1151 dz22 = _mm_sub_pd(iz2,jz2);
1152 dx23 = _mm_sub_pd(ix2,jx3);
1153 dy23 = _mm_sub_pd(iy2,jy3);
1154 dz23 = _mm_sub_pd(iz2,jz3);
1155 dx31 = _mm_sub_pd(ix3,jx1);
1156 dy31 = _mm_sub_pd(iy3,jy1);
1157 dz31 = _mm_sub_pd(iz3,jz1);
1158 dx32 = _mm_sub_pd(ix3,jx2);
1159 dy32 = _mm_sub_pd(iy3,jy2);
1160 dz32 = _mm_sub_pd(iz3,jz2);
1161 dx33 = _mm_sub_pd(ix3,jx3);
1162 dy33 = _mm_sub_pd(iy3,jy3);
1163 dz33 = _mm_sub_pd(iz3,jz3);
1165 /* Calculate squared distance and things based on it */
1166 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1167 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1168 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1169 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1170 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1171 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1172 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1173 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1174 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1176 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1177 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1178 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1179 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1180 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1181 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1182 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1183 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1184 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1186 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1187 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1188 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1189 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1190 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1191 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1192 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1193 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1194 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1196 fjx1 = _mm_setzero_pd();
1197 fjy1 = _mm_setzero_pd();
1198 fjz1 = _mm_setzero_pd();
1199 fjx2 = _mm_setzero_pd();
1200 fjy2 = _mm_setzero_pd();
1201 fjz2 = _mm_setzero_pd();
1202 fjx3 = _mm_setzero_pd();
1203 fjy3 = _mm_setzero_pd();
1204 fjz3 = _mm_setzero_pd();
1206 /**************************
1207 * CALCULATE INTERACTIONS *
1208 **************************/
1210 if (gmx_mm_any_lt(rsq11,rcutoff2))
1213 /* REACTION-FIELD ELECTROSTATICS */
1214 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1216 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1220 fscal = _mm_and_pd(fscal,cutoff_mask);
1222 /* Update vectorial force */
1223 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1224 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1225 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1227 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1228 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1229 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 if (gmx_mm_any_lt(rsq12,rcutoff2))
1240 /* REACTION-FIELD ELECTROSTATICS */
1241 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1243 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1247 fscal = _mm_and_pd(fscal,cutoff_mask);
1249 /* Update vectorial force */
1250 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1251 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1252 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1254 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1255 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1256 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1264 if (gmx_mm_any_lt(rsq13,rcutoff2))
1267 /* REACTION-FIELD ELECTROSTATICS */
1268 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1270 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1274 fscal = _mm_and_pd(fscal,cutoff_mask);
1276 /* Update vectorial force */
1277 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1278 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1279 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1281 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1282 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1283 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 if (gmx_mm_any_lt(rsq21,rcutoff2))
1294 /* REACTION-FIELD ELECTROSTATICS */
1295 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1297 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1301 fscal = _mm_and_pd(fscal,cutoff_mask);
1303 /* Update vectorial force */
1304 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1305 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1306 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1308 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1309 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1310 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1314 /**************************
1315 * CALCULATE INTERACTIONS *
1316 **************************/
1318 if (gmx_mm_any_lt(rsq22,rcutoff2))
1321 /* REACTION-FIELD ELECTROSTATICS */
1322 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1324 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1328 fscal = _mm_and_pd(fscal,cutoff_mask);
1330 /* Update vectorial force */
1331 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1332 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1333 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1335 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1336 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1337 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1341 /**************************
1342 * CALCULATE INTERACTIONS *
1343 **************************/
1345 if (gmx_mm_any_lt(rsq23,rcutoff2))
1348 /* REACTION-FIELD ELECTROSTATICS */
1349 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1351 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1355 fscal = _mm_and_pd(fscal,cutoff_mask);
1357 /* Update vectorial force */
1358 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1359 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1360 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1362 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1363 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1364 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1368 /**************************
1369 * CALCULATE INTERACTIONS *
1370 **************************/
1372 if (gmx_mm_any_lt(rsq31,rcutoff2))
1375 /* REACTION-FIELD ELECTROSTATICS */
1376 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1378 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1382 fscal = _mm_and_pd(fscal,cutoff_mask);
1384 /* Update vectorial force */
1385 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1386 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1387 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1389 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1390 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1391 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 if (gmx_mm_any_lt(rsq32,rcutoff2))
1402 /* REACTION-FIELD ELECTROSTATICS */
1403 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1405 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1409 fscal = _mm_and_pd(fscal,cutoff_mask);
1411 /* Update vectorial force */
1412 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1413 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1414 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1416 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1417 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1418 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1422 /**************************
1423 * CALCULATE INTERACTIONS *
1424 **************************/
1426 if (gmx_mm_any_lt(rsq33,rcutoff2))
1429 /* REACTION-FIELD ELECTROSTATICS */
1430 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1432 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1436 fscal = _mm_and_pd(fscal,cutoff_mask);
1438 /* Update vectorial force */
1439 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1440 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1441 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1443 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1444 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1445 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1449 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1451 /* Inner loop uses 297 flops */
1454 if(jidx<j_index_end)
1458 j_coord_offsetA = DIM*jnrA;
1460 /* load j atom coordinates */
1461 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1462 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1464 /* Calculate displacement vector */
1465 dx11 = _mm_sub_pd(ix1,jx1);
1466 dy11 = _mm_sub_pd(iy1,jy1);
1467 dz11 = _mm_sub_pd(iz1,jz1);
1468 dx12 = _mm_sub_pd(ix1,jx2);
1469 dy12 = _mm_sub_pd(iy1,jy2);
1470 dz12 = _mm_sub_pd(iz1,jz2);
1471 dx13 = _mm_sub_pd(ix1,jx3);
1472 dy13 = _mm_sub_pd(iy1,jy3);
1473 dz13 = _mm_sub_pd(iz1,jz3);
1474 dx21 = _mm_sub_pd(ix2,jx1);
1475 dy21 = _mm_sub_pd(iy2,jy1);
1476 dz21 = _mm_sub_pd(iz2,jz1);
1477 dx22 = _mm_sub_pd(ix2,jx2);
1478 dy22 = _mm_sub_pd(iy2,jy2);
1479 dz22 = _mm_sub_pd(iz2,jz2);
1480 dx23 = _mm_sub_pd(ix2,jx3);
1481 dy23 = _mm_sub_pd(iy2,jy3);
1482 dz23 = _mm_sub_pd(iz2,jz3);
1483 dx31 = _mm_sub_pd(ix3,jx1);
1484 dy31 = _mm_sub_pd(iy3,jy1);
1485 dz31 = _mm_sub_pd(iz3,jz1);
1486 dx32 = _mm_sub_pd(ix3,jx2);
1487 dy32 = _mm_sub_pd(iy3,jy2);
1488 dz32 = _mm_sub_pd(iz3,jz2);
1489 dx33 = _mm_sub_pd(ix3,jx3);
1490 dy33 = _mm_sub_pd(iy3,jy3);
1491 dz33 = _mm_sub_pd(iz3,jz3);
1493 /* Calculate squared distance and things based on it */
1494 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1495 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1496 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1497 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1498 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1499 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1500 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1501 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1502 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1504 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1505 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1506 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1507 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1508 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1509 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1510 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1511 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1512 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1514 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1515 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1516 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1517 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1518 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1519 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1520 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1521 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1522 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1524 fjx1 = _mm_setzero_pd();
1525 fjy1 = _mm_setzero_pd();
1526 fjz1 = _mm_setzero_pd();
1527 fjx2 = _mm_setzero_pd();
1528 fjy2 = _mm_setzero_pd();
1529 fjz2 = _mm_setzero_pd();
1530 fjx3 = _mm_setzero_pd();
1531 fjy3 = _mm_setzero_pd();
1532 fjz3 = _mm_setzero_pd();
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 if (gmx_mm_any_lt(rsq11,rcutoff2))
1541 /* REACTION-FIELD ELECTROSTATICS */
1542 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1544 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1548 fscal = _mm_and_pd(fscal,cutoff_mask);
1550 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1552 /* Update vectorial force */
1553 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1554 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1555 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1557 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1558 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1559 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1567 if (gmx_mm_any_lt(rsq12,rcutoff2))
1570 /* REACTION-FIELD ELECTROSTATICS */
1571 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1573 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1577 fscal = _mm_and_pd(fscal,cutoff_mask);
1579 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1581 /* Update vectorial force */
1582 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1583 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1584 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1586 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1587 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1588 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1592 /**************************
1593 * CALCULATE INTERACTIONS *
1594 **************************/
1596 if (gmx_mm_any_lt(rsq13,rcutoff2))
1599 /* REACTION-FIELD ELECTROSTATICS */
1600 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1602 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1606 fscal = _mm_and_pd(fscal,cutoff_mask);
1608 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1610 /* Update vectorial force */
1611 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1612 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1613 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1615 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1616 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1617 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1621 /**************************
1622 * CALCULATE INTERACTIONS *
1623 **************************/
1625 if (gmx_mm_any_lt(rsq21,rcutoff2))
1628 /* REACTION-FIELD ELECTROSTATICS */
1629 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1631 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1635 fscal = _mm_and_pd(fscal,cutoff_mask);
1637 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1639 /* Update vectorial force */
1640 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1641 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1642 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1644 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1645 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1646 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1650 /**************************
1651 * CALCULATE INTERACTIONS *
1652 **************************/
1654 if (gmx_mm_any_lt(rsq22,rcutoff2))
1657 /* REACTION-FIELD ELECTROSTATICS */
1658 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1660 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1664 fscal = _mm_and_pd(fscal,cutoff_mask);
1666 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1668 /* Update vectorial force */
1669 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1670 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1671 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1673 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1674 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1675 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1679 /**************************
1680 * CALCULATE INTERACTIONS *
1681 **************************/
1683 if (gmx_mm_any_lt(rsq23,rcutoff2))
1686 /* REACTION-FIELD ELECTROSTATICS */
1687 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1689 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1693 fscal = _mm_and_pd(fscal,cutoff_mask);
1695 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1697 /* Update vectorial force */
1698 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1699 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1700 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1702 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1703 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1704 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1708 /**************************
1709 * CALCULATE INTERACTIONS *
1710 **************************/
1712 if (gmx_mm_any_lt(rsq31,rcutoff2))
1715 /* REACTION-FIELD ELECTROSTATICS */
1716 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1718 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1722 fscal = _mm_and_pd(fscal,cutoff_mask);
1724 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1726 /* Update vectorial force */
1727 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1728 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1729 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1731 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1732 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1733 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1737 /**************************
1738 * CALCULATE INTERACTIONS *
1739 **************************/
1741 if (gmx_mm_any_lt(rsq32,rcutoff2))
1744 /* REACTION-FIELD ELECTROSTATICS */
1745 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1747 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1751 fscal = _mm_and_pd(fscal,cutoff_mask);
1753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1755 /* Update vectorial force */
1756 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1757 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1758 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1760 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1761 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1762 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1766 /**************************
1767 * CALCULATE INTERACTIONS *
1768 **************************/
1770 if (gmx_mm_any_lt(rsq33,rcutoff2))
1773 /* REACTION-FIELD ELECTROSTATICS */
1774 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1776 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1780 fscal = _mm_and_pd(fscal,cutoff_mask);
1782 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1784 /* Update vectorial force */
1785 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1786 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1787 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1789 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1790 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1791 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1795 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1797 /* Inner loop uses 297 flops */
1800 /* End of innermost loop */
1802 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1803 f+i_coord_offset+DIM,fshift+i_shift_offset);
1805 /* Increment number of inner iterations */
1806 inneriter += j_index_end - j_index_start;
1808 /* Outer loop uses 18 flops */
1811 /* Increment number of outer iterations */
1814 /* Update outer/inner flops */
1816 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*297);