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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sse2_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
86 int vdwjidx1A,vdwjidx1B;
87 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
88 int vdwjidx2A,vdwjidx2B;
89 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
90 int vdwjidx3A,vdwjidx3B;
91 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
92 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
93 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
94 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
95 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
96 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
97 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
98 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
99 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
100 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
127 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
128 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
130 jq1 = _mm_set1_pd(charge[inr+1]);
131 jq2 = _mm_set1_pd(charge[inr+2]);
132 jq3 = _mm_set1_pd(charge[inr+3]);
133 qq11 = _mm_mul_pd(iq1,jq1);
134 qq12 = _mm_mul_pd(iq1,jq2);
135 qq13 = _mm_mul_pd(iq1,jq3);
136 qq21 = _mm_mul_pd(iq2,jq1);
137 qq22 = _mm_mul_pd(iq2,jq2);
138 qq23 = _mm_mul_pd(iq2,jq3);
139 qq31 = _mm_mul_pd(iq3,jq1);
140 qq32 = _mm_mul_pd(iq3,jq2);
141 qq33 = _mm_mul_pd(iq3,jq3);
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+DIM,
172 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
174 fix1 = _mm_setzero_pd();
175 fiy1 = _mm_setzero_pd();
176 fiz1 = _mm_setzero_pd();
177 fix2 = _mm_setzero_pd();
178 fiy2 = _mm_setzero_pd();
179 fiz2 = _mm_setzero_pd();
180 fix3 = _mm_setzero_pd();
181 fiy3 = _mm_setzero_pd();
182 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
199 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
201 /* Calculate displacement vector */
202 dx11 = _mm_sub_pd(ix1,jx1);
203 dy11 = _mm_sub_pd(iy1,jy1);
204 dz11 = _mm_sub_pd(iz1,jz1);
205 dx12 = _mm_sub_pd(ix1,jx2);
206 dy12 = _mm_sub_pd(iy1,jy2);
207 dz12 = _mm_sub_pd(iz1,jz2);
208 dx13 = _mm_sub_pd(ix1,jx3);
209 dy13 = _mm_sub_pd(iy1,jy3);
210 dz13 = _mm_sub_pd(iz1,jz3);
211 dx21 = _mm_sub_pd(ix2,jx1);
212 dy21 = _mm_sub_pd(iy2,jy1);
213 dz21 = _mm_sub_pd(iz2,jz1);
214 dx22 = _mm_sub_pd(ix2,jx2);
215 dy22 = _mm_sub_pd(iy2,jy2);
216 dz22 = _mm_sub_pd(iz2,jz2);
217 dx23 = _mm_sub_pd(ix2,jx3);
218 dy23 = _mm_sub_pd(iy2,jy3);
219 dz23 = _mm_sub_pd(iz2,jz3);
220 dx31 = _mm_sub_pd(ix3,jx1);
221 dy31 = _mm_sub_pd(iy3,jy1);
222 dz31 = _mm_sub_pd(iz3,jz1);
223 dx32 = _mm_sub_pd(ix3,jx2);
224 dy32 = _mm_sub_pd(iy3,jy2);
225 dz32 = _mm_sub_pd(iz3,jz2);
226 dx33 = _mm_sub_pd(ix3,jx3);
227 dy33 = _mm_sub_pd(iy3,jy3);
228 dz33 = _mm_sub_pd(iz3,jz3);
230 /* Calculate squared distance and things based on it */
231 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
232 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
233 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
234 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
235 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
236 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
237 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
238 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
239 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
241 rinv11 = gmx_mm_invsqrt_pd(rsq11);
242 rinv12 = gmx_mm_invsqrt_pd(rsq12);
243 rinv13 = gmx_mm_invsqrt_pd(rsq13);
244 rinv21 = gmx_mm_invsqrt_pd(rsq21);
245 rinv22 = gmx_mm_invsqrt_pd(rsq22);
246 rinv23 = gmx_mm_invsqrt_pd(rsq23);
247 rinv31 = gmx_mm_invsqrt_pd(rsq31);
248 rinv32 = gmx_mm_invsqrt_pd(rsq32);
249 rinv33 = gmx_mm_invsqrt_pd(rsq33);
251 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
252 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
253 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
254 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
255 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
256 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
257 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
258 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
259 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
261 fjx1 = _mm_setzero_pd();
262 fjy1 = _mm_setzero_pd();
263 fjz1 = _mm_setzero_pd();
264 fjx2 = _mm_setzero_pd();
265 fjy2 = _mm_setzero_pd();
266 fjz2 = _mm_setzero_pd();
267 fjx3 = _mm_setzero_pd();
268 fjy3 = _mm_setzero_pd();
269 fjz3 = _mm_setzero_pd();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 if (gmx_mm_any_lt(rsq11,rcutoff2))
278 /* REACTION-FIELD ELECTROSTATICS */
279 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
280 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
282 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velec = _mm_and_pd(velec,cutoff_mask);
286 velecsum = _mm_add_pd(velecsum,velec);
290 fscal = _mm_and_pd(fscal,cutoff_mask);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_pd(fscal,dx11);
294 ty = _mm_mul_pd(fscal,dy11);
295 tz = _mm_mul_pd(fscal,dz11);
297 /* Update vectorial force */
298 fix1 = _mm_add_pd(fix1,tx);
299 fiy1 = _mm_add_pd(fiy1,ty);
300 fiz1 = _mm_add_pd(fiz1,tz);
302 fjx1 = _mm_add_pd(fjx1,tx);
303 fjy1 = _mm_add_pd(fjy1,ty);
304 fjz1 = _mm_add_pd(fjz1,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 if (gmx_mm_any_lt(rsq12,rcutoff2))
315 /* REACTION-FIELD ELECTROSTATICS */
316 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
317 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
319 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_and_pd(velec,cutoff_mask);
323 velecsum = _mm_add_pd(velecsum,velec);
327 fscal = _mm_and_pd(fscal,cutoff_mask);
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_pd(fscal,dx12);
331 ty = _mm_mul_pd(fscal,dy12);
332 tz = _mm_mul_pd(fscal,dz12);
334 /* Update vectorial force */
335 fix1 = _mm_add_pd(fix1,tx);
336 fiy1 = _mm_add_pd(fiy1,ty);
337 fiz1 = _mm_add_pd(fiz1,tz);
339 fjx2 = _mm_add_pd(fjx2,tx);
340 fjy2 = _mm_add_pd(fjy2,ty);
341 fjz2 = _mm_add_pd(fjz2,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq13,rcutoff2))
352 /* REACTION-FIELD ELECTROSTATICS */
353 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
354 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
356 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velec = _mm_and_pd(velec,cutoff_mask);
360 velecsum = _mm_add_pd(velecsum,velec);
364 fscal = _mm_and_pd(fscal,cutoff_mask);
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_pd(fscal,dx13);
368 ty = _mm_mul_pd(fscal,dy13);
369 tz = _mm_mul_pd(fscal,dz13);
371 /* Update vectorial force */
372 fix1 = _mm_add_pd(fix1,tx);
373 fiy1 = _mm_add_pd(fiy1,ty);
374 fiz1 = _mm_add_pd(fiz1,tz);
376 fjx3 = _mm_add_pd(fjx3,tx);
377 fjy3 = _mm_add_pd(fjy3,ty);
378 fjz3 = _mm_add_pd(fjz3,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 if (gmx_mm_any_lt(rsq21,rcutoff2))
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
391 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
393 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velec = _mm_and_pd(velec,cutoff_mask);
397 velecsum = _mm_add_pd(velecsum,velec);
401 fscal = _mm_and_pd(fscal,cutoff_mask);
403 /* Calculate temporary vectorial force */
404 tx = _mm_mul_pd(fscal,dx21);
405 ty = _mm_mul_pd(fscal,dy21);
406 tz = _mm_mul_pd(fscal,dz21);
408 /* Update vectorial force */
409 fix2 = _mm_add_pd(fix2,tx);
410 fiy2 = _mm_add_pd(fiy2,ty);
411 fiz2 = _mm_add_pd(fiz2,tz);
413 fjx1 = _mm_add_pd(fjx1,tx);
414 fjy1 = _mm_add_pd(fjy1,ty);
415 fjz1 = _mm_add_pd(fjz1,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 if (gmx_mm_any_lt(rsq22,rcutoff2))
426 /* REACTION-FIELD ELECTROSTATICS */
427 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
428 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
430 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm_and_pd(velec,cutoff_mask);
434 velecsum = _mm_add_pd(velecsum,velec);
438 fscal = _mm_and_pd(fscal,cutoff_mask);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_pd(fscal,dx22);
442 ty = _mm_mul_pd(fscal,dy22);
443 tz = _mm_mul_pd(fscal,dz22);
445 /* Update vectorial force */
446 fix2 = _mm_add_pd(fix2,tx);
447 fiy2 = _mm_add_pd(fiy2,ty);
448 fiz2 = _mm_add_pd(fiz2,tz);
450 fjx2 = _mm_add_pd(fjx2,tx);
451 fjy2 = _mm_add_pd(fjy2,ty);
452 fjz2 = _mm_add_pd(fjz2,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm_any_lt(rsq23,rcutoff2))
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
465 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
467 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velec = _mm_and_pd(velec,cutoff_mask);
471 velecsum = _mm_add_pd(velecsum,velec);
475 fscal = _mm_and_pd(fscal,cutoff_mask);
477 /* Calculate temporary vectorial force */
478 tx = _mm_mul_pd(fscal,dx23);
479 ty = _mm_mul_pd(fscal,dy23);
480 tz = _mm_mul_pd(fscal,dz23);
482 /* Update vectorial force */
483 fix2 = _mm_add_pd(fix2,tx);
484 fiy2 = _mm_add_pd(fiy2,ty);
485 fiz2 = _mm_add_pd(fiz2,tz);
487 fjx3 = _mm_add_pd(fjx3,tx);
488 fjy3 = _mm_add_pd(fjy3,ty);
489 fjz3 = _mm_add_pd(fjz3,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 if (gmx_mm_any_lt(rsq31,rcutoff2))
500 /* REACTION-FIELD ELECTROSTATICS */
501 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
502 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
504 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm_and_pd(velec,cutoff_mask);
508 velecsum = _mm_add_pd(velecsum,velec);
512 fscal = _mm_and_pd(fscal,cutoff_mask);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_pd(fscal,dx31);
516 ty = _mm_mul_pd(fscal,dy31);
517 tz = _mm_mul_pd(fscal,dz31);
519 /* Update vectorial force */
520 fix3 = _mm_add_pd(fix3,tx);
521 fiy3 = _mm_add_pd(fiy3,ty);
522 fiz3 = _mm_add_pd(fiz3,tz);
524 fjx1 = _mm_add_pd(fjx1,tx);
525 fjy1 = _mm_add_pd(fjy1,ty);
526 fjz1 = _mm_add_pd(fjz1,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 if (gmx_mm_any_lt(rsq32,rcutoff2))
537 /* REACTION-FIELD ELECTROSTATICS */
538 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
539 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
541 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm_and_pd(velec,cutoff_mask);
545 velecsum = _mm_add_pd(velecsum,velec);
549 fscal = _mm_and_pd(fscal,cutoff_mask);
551 /* Calculate temporary vectorial force */
552 tx = _mm_mul_pd(fscal,dx32);
553 ty = _mm_mul_pd(fscal,dy32);
554 tz = _mm_mul_pd(fscal,dz32);
556 /* Update vectorial force */
557 fix3 = _mm_add_pd(fix3,tx);
558 fiy3 = _mm_add_pd(fiy3,ty);
559 fiz3 = _mm_add_pd(fiz3,tz);
561 fjx2 = _mm_add_pd(fjx2,tx);
562 fjy2 = _mm_add_pd(fjy2,ty);
563 fjz2 = _mm_add_pd(fjz2,tz);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 if (gmx_mm_any_lt(rsq33,rcutoff2))
574 /* REACTION-FIELD ELECTROSTATICS */
575 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
576 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
578 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _mm_and_pd(velec,cutoff_mask);
582 velecsum = _mm_add_pd(velecsum,velec);
586 fscal = _mm_and_pd(fscal,cutoff_mask);
588 /* Calculate temporary vectorial force */
589 tx = _mm_mul_pd(fscal,dx33);
590 ty = _mm_mul_pd(fscal,dy33);
591 tz = _mm_mul_pd(fscal,dz33);
593 /* Update vectorial force */
594 fix3 = _mm_add_pd(fix3,tx);
595 fiy3 = _mm_add_pd(fiy3,ty);
596 fiz3 = _mm_add_pd(fiz3,tz);
598 fjx3 = _mm_add_pd(fjx3,tx);
599 fjy3 = _mm_add_pd(fjy3,ty);
600 fjz3 = _mm_add_pd(fjz3,tz);
604 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);
606 /* Inner loop uses 324 flops */
613 j_coord_offsetA = DIM*jnrA;
615 /* load j atom coordinates */
616 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
617 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
619 /* Calculate displacement vector */
620 dx11 = _mm_sub_pd(ix1,jx1);
621 dy11 = _mm_sub_pd(iy1,jy1);
622 dz11 = _mm_sub_pd(iz1,jz1);
623 dx12 = _mm_sub_pd(ix1,jx2);
624 dy12 = _mm_sub_pd(iy1,jy2);
625 dz12 = _mm_sub_pd(iz1,jz2);
626 dx13 = _mm_sub_pd(ix1,jx3);
627 dy13 = _mm_sub_pd(iy1,jy3);
628 dz13 = _mm_sub_pd(iz1,jz3);
629 dx21 = _mm_sub_pd(ix2,jx1);
630 dy21 = _mm_sub_pd(iy2,jy1);
631 dz21 = _mm_sub_pd(iz2,jz1);
632 dx22 = _mm_sub_pd(ix2,jx2);
633 dy22 = _mm_sub_pd(iy2,jy2);
634 dz22 = _mm_sub_pd(iz2,jz2);
635 dx23 = _mm_sub_pd(ix2,jx3);
636 dy23 = _mm_sub_pd(iy2,jy3);
637 dz23 = _mm_sub_pd(iz2,jz3);
638 dx31 = _mm_sub_pd(ix3,jx1);
639 dy31 = _mm_sub_pd(iy3,jy1);
640 dz31 = _mm_sub_pd(iz3,jz1);
641 dx32 = _mm_sub_pd(ix3,jx2);
642 dy32 = _mm_sub_pd(iy3,jy2);
643 dz32 = _mm_sub_pd(iz3,jz2);
644 dx33 = _mm_sub_pd(ix3,jx3);
645 dy33 = _mm_sub_pd(iy3,jy3);
646 dz33 = _mm_sub_pd(iz3,jz3);
648 /* Calculate squared distance and things based on it */
649 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
650 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
651 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
652 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
653 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
654 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
655 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
656 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
657 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
659 rinv11 = gmx_mm_invsqrt_pd(rsq11);
660 rinv12 = gmx_mm_invsqrt_pd(rsq12);
661 rinv13 = gmx_mm_invsqrt_pd(rsq13);
662 rinv21 = gmx_mm_invsqrt_pd(rsq21);
663 rinv22 = gmx_mm_invsqrt_pd(rsq22);
664 rinv23 = gmx_mm_invsqrt_pd(rsq23);
665 rinv31 = gmx_mm_invsqrt_pd(rsq31);
666 rinv32 = gmx_mm_invsqrt_pd(rsq32);
667 rinv33 = gmx_mm_invsqrt_pd(rsq33);
669 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
670 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
671 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
672 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
673 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
674 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
675 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
676 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
677 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
679 fjx1 = _mm_setzero_pd();
680 fjy1 = _mm_setzero_pd();
681 fjz1 = _mm_setzero_pd();
682 fjx2 = _mm_setzero_pd();
683 fjy2 = _mm_setzero_pd();
684 fjz2 = _mm_setzero_pd();
685 fjx3 = _mm_setzero_pd();
686 fjy3 = _mm_setzero_pd();
687 fjz3 = _mm_setzero_pd();
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 if (gmx_mm_any_lt(rsq11,rcutoff2))
696 /* REACTION-FIELD ELECTROSTATICS */
697 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
698 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
700 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 velec = _mm_and_pd(velec,cutoff_mask);
704 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
705 velecsum = _mm_add_pd(velecsum,velec);
709 fscal = _mm_and_pd(fscal,cutoff_mask);
711 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
713 /* Calculate temporary vectorial force */
714 tx = _mm_mul_pd(fscal,dx11);
715 ty = _mm_mul_pd(fscal,dy11);
716 tz = _mm_mul_pd(fscal,dz11);
718 /* Update vectorial force */
719 fix1 = _mm_add_pd(fix1,tx);
720 fiy1 = _mm_add_pd(fiy1,ty);
721 fiz1 = _mm_add_pd(fiz1,tz);
723 fjx1 = _mm_add_pd(fjx1,tx);
724 fjy1 = _mm_add_pd(fjy1,ty);
725 fjz1 = _mm_add_pd(fjz1,tz);
729 /**************************
730 * CALCULATE INTERACTIONS *
731 **************************/
733 if (gmx_mm_any_lt(rsq12,rcutoff2))
736 /* REACTION-FIELD ELECTROSTATICS */
737 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
738 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
740 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
742 /* Update potential sum for this i atom from the interaction with this j atom. */
743 velec = _mm_and_pd(velec,cutoff_mask);
744 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
745 velecsum = _mm_add_pd(velecsum,velec);
749 fscal = _mm_and_pd(fscal,cutoff_mask);
751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
753 /* Calculate temporary vectorial force */
754 tx = _mm_mul_pd(fscal,dx12);
755 ty = _mm_mul_pd(fscal,dy12);
756 tz = _mm_mul_pd(fscal,dz12);
758 /* Update vectorial force */
759 fix1 = _mm_add_pd(fix1,tx);
760 fiy1 = _mm_add_pd(fiy1,ty);
761 fiz1 = _mm_add_pd(fiz1,tz);
763 fjx2 = _mm_add_pd(fjx2,tx);
764 fjy2 = _mm_add_pd(fjy2,ty);
765 fjz2 = _mm_add_pd(fjz2,tz);
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 if (gmx_mm_any_lt(rsq13,rcutoff2))
776 /* REACTION-FIELD ELECTROSTATICS */
777 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
778 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
780 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_and_pd(velec,cutoff_mask);
784 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
785 velecsum = _mm_add_pd(velecsum,velec);
789 fscal = _mm_and_pd(fscal,cutoff_mask);
791 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
793 /* Calculate temporary vectorial force */
794 tx = _mm_mul_pd(fscal,dx13);
795 ty = _mm_mul_pd(fscal,dy13);
796 tz = _mm_mul_pd(fscal,dz13);
798 /* Update vectorial force */
799 fix1 = _mm_add_pd(fix1,tx);
800 fiy1 = _mm_add_pd(fiy1,ty);
801 fiz1 = _mm_add_pd(fiz1,tz);
803 fjx3 = _mm_add_pd(fjx3,tx);
804 fjy3 = _mm_add_pd(fjy3,ty);
805 fjz3 = _mm_add_pd(fjz3,tz);
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 if (gmx_mm_any_lt(rsq21,rcutoff2))
816 /* REACTION-FIELD ELECTROSTATICS */
817 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
818 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
820 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
822 /* Update potential sum for this i atom from the interaction with this j atom. */
823 velec = _mm_and_pd(velec,cutoff_mask);
824 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
825 velecsum = _mm_add_pd(velecsum,velec);
829 fscal = _mm_and_pd(fscal,cutoff_mask);
831 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
833 /* Calculate temporary vectorial force */
834 tx = _mm_mul_pd(fscal,dx21);
835 ty = _mm_mul_pd(fscal,dy21);
836 tz = _mm_mul_pd(fscal,dz21);
838 /* Update vectorial force */
839 fix2 = _mm_add_pd(fix2,tx);
840 fiy2 = _mm_add_pd(fiy2,ty);
841 fiz2 = _mm_add_pd(fiz2,tz);
843 fjx1 = _mm_add_pd(fjx1,tx);
844 fjy1 = _mm_add_pd(fjy1,ty);
845 fjz1 = _mm_add_pd(fjz1,tz);
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 if (gmx_mm_any_lt(rsq22,rcutoff2))
856 /* REACTION-FIELD ELECTROSTATICS */
857 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
858 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
860 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm_and_pd(velec,cutoff_mask);
864 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
865 velecsum = _mm_add_pd(velecsum,velec);
869 fscal = _mm_and_pd(fscal,cutoff_mask);
871 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
873 /* Calculate temporary vectorial force */
874 tx = _mm_mul_pd(fscal,dx22);
875 ty = _mm_mul_pd(fscal,dy22);
876 tz = _mm_mul_pd(fscal,dz22);
878 /* Update vectorial force */
879 fix2 = _mm_add_pd(fix2,tx);
880 fiy2 = _mm_add_pd(fiy2,ty);
881 fiz2 = _mm_add_pd(fiz2,tz);
883 fjx2 = _mm_add_pd(fjx2,tx);
884 fjy2 = _mm_add_pd(fjy2,ty);
885 fjz2 = _mm_add_pd(fjz2,tz);
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 if (gmx_mm_any_lt(rsq23,rcutoff2))
896 /* REACTION-FIELD ELECTROSTATICS */
897 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
898 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
900 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
902 /* Update potential sum for this i atom from the interaction with this j atom. */
903 velec = _mm_and_pd(velec,cutoff_mask);
904 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
905 velecsum = _mm_add_pd(velecsum,velec);
909 fscal = _mm_and_pd(fscal,cutoff_mask);
911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_pd(fscal,dx23);
915 ty = _mm_mul_pd(fscal,dy23);
916 tz = _mm_mul_pd(fscal,dz23);
918 /* Update vectorial force */
919 fix2 = _mm_add_pd(fix2,tx);
920 fiy2 = _mm_add_pd(fiy2,ty);
921 fiz2 = _mm_add_pd(fiz2,tz);
923 fjx3 = _mm_add_pd(fjx3,tx);
924 fjy3 = _mm_add_pd(fjy3,ty);
925 fjz3 = _mm_add_pd(fjz3,tz);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq31,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
938 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
940 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_pd(velec,cutoff_mask);
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
949 fscal = _mm_and_pd(fscal,cutoff_mask);
951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
953 /* Calculate temporary vectorial force */
954 tx = _mm_mul_pd(fscal,dx31);
955 ty = _mm_mul_pd(fscal,dy31);
956 tz = _mm_mul_pd(fscal,dz31);
958 /* Update vectorial force */
959 fix3 = _mm_add_pd(fix3,tx);
960 fiy3 = _mm_add_pd(fiy3,ty);
961 fiz3 = _mm_add_pd(fiz3,tz);
963 fjx1 = _mm_add_pd(fjx1,tx);
964 fjy1 = _mm_add_pd(fjy1,ty);
965 fjz1 = _mm_add_pd(fjz1,tz);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 if (gmx_mm_any_lt(rsq32,rcutoff2))
976 /* REACTION-FIELD ELECTROSTATICS */
977 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
978 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
980 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm_and_pd(velec,cutoff_mask);
984 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
985 velecsum = _mm_add_pd(velecsum,velec);
989 fscal = _mm_and_pd(fscal,cutoff_mask);
991 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
993 /* Calculate temporary vectorial force */
994 tx = _mm_mul_pd(fscal,dx32);
995 ty = _mm_mul_pd(fscal,dy32);
996 tz = _mm_mul_pd(fscal,dz32);
998 /* Update vectorial force */
999 fix3 = _mm_add_pd(fix3,tx);
1000 fiy3 = _mm_add_pd(fiy3,ty);
1001 fiz3 = _mm_add_pd(fiz3,tz);
1003 fjx2 = _mm_add_pd(fjx2,tx);
1004 fjy2 = _mm_add_pd(fjy2,ty);
1005 fjz2 = _mm_add_pd(fjz2,tz);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 if (gmx_mm_any_lt(rsq33,rcutoff2))
1016 /* REACTION-FIELD ELECTROSTATICS */
1017 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1018 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1020 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1022 /* Update potential sum for this i atom from the interaction with this j atom. */
1023 velec = _mm_and_pd(velec,cutoff_mask);
1024 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1025 velecsum = _mm_add_pd(velecsum,velec);
1029 fscal = _mm_and_pd(fscal,cutoff_mask);
1031 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1033 /* Calculate temporary vectorial force */
1034 tx = _mm_mul_pd(fscal,dx33);
1035 ty = _mm_mul_pd(fscal,dy33);
1036 tz = _mm_mul_pd(fscal,dz33);
1038 /* Update vectorial force */
1039 fix3 = _mm_add_pd(fix3,tx);
1040 fiy3 = _mm_add_pd(fiy3,ty);
1041 fiz3 = _mm_add_pd(fiz3,tz);
1043 fjx3 = _mm_add_pd(fjx3,tx);
1044 fjy3 = _mm_add_pd(fjy3,ty);
1045 fjz3 = _mm_add_pd(fjz3,tz);
1049 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1051 /* Inner loop uses 324 flops */
1054 /* End of innermost loop */
1056 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1057 f+i_coord_offset+DIM,fshift+i_shift_offset);
1060 /* Update potential energies */
1061 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1063 /* Increment number of inner iterations */
1064 inneriter += j_index_end - j_index_start;
1066 /* Outer loop uses 19 flops */
1069 /* Increment number of outer iterations */
1072 /* Update outer/inner flops */
1074 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*324);
1077 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_double
1078 * Electrostatics interaction: ReactionField
1079 * VdW interaction: None
1080 * Geometry: Water4-Water4
1081 * Calculate force/pot: Force
1084 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_double
1085 (t_nblist * gmx_restrict nlist,
1086 rvec * gmx_restrict xx,
1087 rvec * gmx_restrict ff,
1088 t_forcerec * gmx_restrict fr,
1089 t_mdatoms * gmx_restrict mdatoms,
1090 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1091 t_nrnb * gmx_restrict nrnb)
1093 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1094 * just 0 for non-waters.
1095 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1096 * jnr indices corresponding to data put in the four positions in the SIMD register.
1098 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1099 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1101 int j_coord_offsetA,j_coord_offsetB;
1102 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1103 real rcutoff_scalar;
1104 real *shiftvec,*fshift,*x,*f;
1105 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1107 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1109 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1111 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1112 int vdwjidx1A,vdwjidx1B;
1113 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1114 int vdwjidx2A,vdwjidx2B;
1115 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1116 int vdwjidx3A,vdwjidx3B;
1117 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1118 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1119 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1120 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1121 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1122 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1123 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1124 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1125 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1126 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1127 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1129 __m128d dummy_mask,cutoff_mask;
1130 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1131 __m128d one = _mm_set1_pd(1.0);
1132 __m128d two = _mm_set1_pd(2.0);
1138 jindex = nlist->jindex;
1140 shiftidx = nlist->shift;
1142 shiftvec = fr->shift_vec[0];
1143 fshift = fr->fshift[0];
1144 facel = _mm_set1_pd(fr->epsfac);
1145 charge = mdatoms->chargeA;
1146 krf = _mm_set1_pd(fr->ic->k_rf);
1147 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1148 crf = _mm_set1_pd(fr->ic->c_rf);
1150 /* Setup water-specific parameters */
1151 inr = nlist->iinr[0];
1152 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1153 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1154 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1156 jq1 = _mm_set1_pd(charge[inr+1]);
1157 jq2 = _mm_set1_pd(charge[inr+2]);
1158 jq3 = _mm_set1_pd(charge[inr+3]);
1159 qq11 = _mm_mul_pd(iq1,jq1);
1160 qq12 = _mm_mul_pd(iq1,jq2);
1161 qq13 = _mm_mul_pd(iq1,jq3);
1162 qq21 = _mm_mul_pd(iq2,jq1);
1163 qq22 = _mm_mul_pd(iq2,jq2);
1164 qq23 = _mm_mul_pd(iq2,jq3);
1165 qq31 = _mm_mul_pd(iq3,jq1);
1166 qq32 = _mm_mul_pd(iq3,jq2);
1167 qq33 = _mm_mul_pd(iq3,jq3);
1169 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1170 rcutoff_scalar = fr->rcoulomb;
1171 rcutoff = _mm_set1_pd(rcutoff_scalar);
1172 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1174 /* Avoid stupid compiler warnings */
1176 j_coord_offsetA = 0;
1177 j_coord_offsetB = 0;
1182 /* Start outer loop over neighborlists */
1183 for(iidx=0; iidx<nri; iidx++)
1185 /* Load shift vector for this list */
1186 i_shift_offset = DIM*shiftidx[iidx];
1188 /* Load limits for loop over neighbors */
1189 j_index_start = jindex[iidx];
1190 j_index_end = jindex[iidx+1];
1192 /* Get outer coordinate index */
1194 i_coord_offset = DIM*inr;
1196 /* Load i particle coords and add shift vector */
1197 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1198 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1200 fix1 = _mm_setzero_pd();
1201 fiy1 = _mm_setzero_pd();
1202 fiz1 = _mm_setzero_pd();
1203 fix2 = _mm_setzero_pd();
1204 fiy2 = _mm_setzero_pd();
1205 fiz2 = _mm_setzero_pd();
1206 fix3 = _mm_setzero_pd();
1207 fiy3 = _mm_setzero_pd();
1208 fiz3 = _mm_setzero_pd();
1210 /* Start inner kernel loop */
1211 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1214 /* Get j neighbor index, and coordinate index */
1216 jnrB = jjnr[jidx+1];
1217 j_coord_offsetA = DIM*jnrA;
1218 j_coord_offsetB = DIM*jnrB;
1220 /* load j atom coordinates */
1221 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1222 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1224 /* Calculate displacement vector */
1225 dx11 = _mm_sub_pd(ix1,jx1);
1226 dy11 = _mm_sub_pd(iy1,jy1);
1227 dz11 = _mm_sub_pd(iz1,jz1);
1228 dx12 = _mm_sub_pd(ix1,jx2);
1229 dy12 = _mm_sub_pd(iy1,jy2);
1230 dz12 = _mm_sub_pd(iz1,jz2);
1231 dx13 = _mm_sub_pd(ix1,jx3);
1232 dy13 = _mm_sub_pd(iy1,jy3);
1233 dz13 = _mm_sub_pd(iz1,jz3);
1234 dx21 = _mm_sub_pd(ix2,jx1);
1235 dy21 = _mm_sub_pd(iy2,jy1);
1236 dz21 = _mm_sub_pd(iz2,jz1);
1237 dx22 = _mm_sub_pd(ix2,jx2);
1238 dy22 = _mm_sub_pd(iy2,jy2);
1239 dz22 = _mm_sub_pd(iz2,jz2);
1240 dx23 = _mm_sub_pd(ix2,jx3);
1241 dy23 = _mm_sub_pd(iy2,jy3);
1242 dz23 = _mm_sub_pd(iz2,jz3);
1243 dx31 = _mm_sub_pd(ix3,jx1);
1244 dy31 = _mm_sub_pd(iy3,jy1);
1245 dz31 = _mm_sub_pd(iz3,jz1);
1246 dx32 = _mm_sub_pd(ix3,jx2);
1247 dy32 = _mm_sub_pd(iy3,jy2);
1248 dz32 = _mm_sub_pd(iz3,jz2);
1249 dx33 = _mm_sub_pd(ix3,jx3);
1250 dy33 = _mm_sub_pd(iy3,jy3);
1251 dz33 = _mm_sub_pd(iz3,jz3);
1253 /* Calculate squared distance and things based on it */
1254 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1255 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1256 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1257 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1258 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1259 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1260 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1261 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1262 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1264 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1265 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1266 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1267 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1268 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1269 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1270 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1271 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1272 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1274 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1275 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1276 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1277 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1278 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1279 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1280 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1281 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1282 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1284 fjx1 = _mm_setzero_pd();
1285 fjy1 = _mm_setzero_pd();
1286 fjz1 = _mm_setzero_pd();
1287 fjx2 = _mm_setzero_pd();
1288 fjy2 = _mm_setzero_pd();
1289 fjz2 = _mm_setzero_pd();
1290 fjx3 = _mm_setzero_pd();
1291 fjy3 = _mm_setzero_pd();
1292 fjz3 = _mm_setzero_pd();
1294 /**************************
1295 * CALCULATE INTERACTIONS *
1296 **************************/
1298 if (gmx_mm_any_lt(rsq11,rcutoff2))
1301 /* REACTION-FIELD ELECTROSTATICS */
1302 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1304 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1308 fscal = _mm_and_pd(fscal,cutoff_mask);
1310 /* Calculate temporary vectorial force */
1311 tx = _mm_mul_pd(fscal,dx11);
1312 ty = _mm_mul_pd(fscal,dy11);
1313 tz = _mm_mul_pd(fscal,dz11);
1315 /* Update vectorial force */
1316 fix1 = _mm_add_pd(fix1,tx);
1317 fiy1 = _mm_add_pd(fiy1,ty);
1318 fiz1 = _mm_add_pd(fiz1,tz);
1320 fjx1 = _mm_add_pd(fjx1,tx);
1321 fjy1 = _mm_add_pd(fjy1,ty);
1322 fjz1 = _mm_add_pd(fjz1,tz);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 if (gmx_mm_any_lt(rsq12,rcutoff2))
1333 /* REACTION-FIELD ELECTROSTATICS */
1334 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1336 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1340 fscal = _mm_and_pd(fscal,cutoff_mask);
1342 /* Calculate temporary vectorial force */
1343 tx = _mm_mul_pd(fscal,dx12);
1344 ty = _mm_mul_pd(fscal,dy12);
1345 tz = _mm_mul_pd(fscal,dz12);
1347 /* Update vectorial force */
1348 fix1 = _mm_add_pd(fix1,tx);
1349 fiy1 = _mm_add_pd(fiy1,ty);
1350 fiz1 = _mm_add_pd(fiz1,tz);
1352 fjx2 = _mm_add_pd(fjx2,tx);
1353 fjy2 = _mm_add_pd(fjy2,ty);
1354 fjz2 = _mm_add_pd(fjz2,tz);
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1362 if (gmx_mm_any_lt(rsq13,rcutoff2))
1365 /* REACTION-FIELD ELECTROSTATICS */
1366 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1368 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1372 fscal = _mm_and_pd(fscal,cutoff_mask);
1374 /* Calculate temporary vectorial force */
1375 tx = _mm_mul_pd(fscal,dx13);
1376 ty = _mm_mul_pd(fscal,dy13);
1377 tz = _mm_mul_pd(fscal,dz13);
1379 /* Update vectorial force */
1380 fix1 = _mm_add_pd(fix1,tx);
1381 fiy1 = _mm_add_pd(fiy1,ty);
1382 fiz1 = _mm_add_pd(fiz1,tz);
1384 fjx3 = _mm_add_pd(fjx3,tx);
1385 fjy3 = _mm_add_pd(fjy3,ty);
1386 fjz3 = _mm_add_pd(fjz3,tz);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 if (gmx_mm_any_lt(rsq21,rcutoff2))
1397 /* REACTION-FIELD ELECTROSTATICS */
1398 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1400 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1404 fscal = _mm_and_pd(fscal,cutoff_mask);
1406 /* Calculate temporary vectorial force */
1407 tx = _mm_mul_pd(fscal,dx21);
1408 ty = _mm_mul_pd(fscal,dy21);
1409 tz = _mm_mul_pd(fscal,dz21);
1411 /* Update vectorial force */
1412 fix2 = _mm_add_pd(fix2,tx);
1413 fiy2 = _mm_add_pd(fiy2,ty);
1414 fiz2 = _mm_add_pd(fiz2,tz);
1416 fjx1 = _mm_add_pd(fjx1,tx);
1417 fjy1 = _mm_add_pd(fjy1,ty);
1418 fjz1 = _mm_add_pd(fjz1,tz);
1422 /**************************
1423 * CALCULATE INTERACTIONS *
1424 **************************/
1426 if (gmx_mm_any_lt(rsq22,rcutoff2))
1429 /* REACTION-FIELD ELECTROSTATICS */
1430 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1432 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1436 fscal = _mm_and_pd(fscal,cutoff_mask);
1438 /* Calculate temporary vectorial force */
1439 tx = _mm_mul_pd(fscal,dx22);
1440 ty = _mm_mul_pd(fscal,dy22);
1441 tz = _mm_mul_pd(fscal,dz22);
1443 /* Update vectorial force */
1444 fix2 = _mm_add_pd(fix2,tx);
1445 fiy2 = _mm_add_pd(fiy2,ty);
1446 fiz2 = _mm_add_pd(fiz2,tz);
1448 fjx2 = _mm_add_pd(fjx2,tx);
1449 fjy2 = _mm_add_pd(fjy2,ty);
1450 fjz2 = _mm_add_pd(fjz2,tz);
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 if (gmx_mm_any_lt(rsq23,rcutoff2))
1461 /* REACTION-FIELD ELECTROSTATICS */
1462 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1464 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1468 fscal = _mm_and_pd(fscal,cutoff_mask);
1470 /* Calculate temporary vectorial force */
1471 tx = _mm_mul_pd(fscal,dx23);
1472 ty = _mm_mul_pd(fscal,dy23);
1473 tz = _mm_mul_pd(fscal,dz23);
1475 /* Update vectorial force */
1476 fix2 = _mm_add_pd(fix2,tx);
1477 fiy2 = _mm_add_pd(fiy2,ty);
1478 fiz2 = _mm_add_pd(fiz2,tz);
1480 fjx3 = _mm_add_pd(fjx3,tx);
1481 fjy3 = _mm_add_pd(fjy3,ty);
1482 fjz3 = _mm_add_pd(fjz3,tz);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 if (gmx_mm_any_lt(rsq31,rcutoff2))
1493 /* REACTION-FIELD ELECTROSTATICS */
1494 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1496 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1500 fscal = _mm_and_pd(fscal,cutoff_mask);
1502 /* Calculate temporary vectorial force */
1503 tx = _mm_mul_pd(fscal,dx31);
1504 ty = _mm_mul_pd(fscal,dy31);
1505 tz = _mm_mul_pd(fscal,dz31);
1507 /* Update vectorial force */
1508 fix3 = _mm_add_pd(fix3,tx);
1509 fiy3 = _mm_add_pd(fiy3,ty);
1510 fiz3 = _mm_add_pd(fiz3,tz);
1512 fjx1 = _mm_add_pd(fjx1,tx);
1513 fjy1 = _mm_add_pd(fjy1,ty);
1514 fjz1 = _mm_add_pd(fjz1,tz);
1518 /**************************
1519 * CALCULATE INTERACTIONS *
1520 **************************/
1522 if (gmx_mm_any_lt(rsq32,rcutoff2))
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1528 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1532 fscal = _mm_and_pd(fscal,cutoff_mask);
1534 /* Calculate temporary vectorial force */
1535 tx = _mm_mul_pd(fscal,dx32);
1536 ty = _mm_mul_pd(fscal,dy32);
1537 tz = _mm_mul_pd(fscal,dz32);
1539 /* Update vectorial force */
1540 fix3 = _mm_add_pd(fix3,tx);
1541 fiy3 = _mm_add_pd(fiy3,ty);
1542 fiz3 = _mm_add_pd(fiz3,tz);
1544 fjx2 = _mm_add_pd(fjx2,tx);
1545 fjy2 = _mm_add_pd(fjy2,ty);
1546 fjz2 = _mm_add_pd(fjz2,tz);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 if (gmx_mm_any_lt(rsq33,rcutoff2))
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1560 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1564 fscal = _mm_and_pd(fscal,cutoff_mask);
1566 /* Calculate temporary vectorial force */
1567 tx = _mm_mul_pd(fscal,dx33);
1568 ty = _mm_mul_pd(fscal,dy33);
1569 tz = _mm_mul_pd(fscal,dz33);
1571 /* Update vectorial force */
1572 fix3 = _mm_add_pd(fix3,tx);
1573 fiy3 = _mm_add_pd(fiy3,ty);
1574 fiz3 = _mm_add_pd(fiz3,tz);
1576 fjx3 = _mm_add_pd(fjx3,tx);
1577 fjy3 = _mm_add_pd(fjy3,ty);
1578 fjz3 = _mm_add_pd(fjz3,tz);
1582 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);
1584 /* Inner loop uses 270 flops */
1587 if(jidx<j_index_end)
1591 j_coord_offsetA = DIM*jnrA;
1593 /* load j atom coordinates */
1594 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1595 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1597 /* Calculate displacement vector */
1598 dx11 = _mm_sub_pd(ix1,jx1);
1599 dy11 = _mm_sub_pd(iy1,jy1);
1600 dz11 = _mm_sub_pd(iz1,jz1);
1601 dx12 = _mm_sub_pd(ix1,jx2);
1602 dy12 = _mm_sub_pd(iy1,jy2);
1603 dz12 = _mm_sub_pd(iz1,jz2);
1604 dx13 = _mm_sub_pd(ix1,jx3);
1605 dy13 = _mm_sub_pd(iy1,jy3);
1606 dz13 = _mm_sub_pd(iz1,jz3);
1607 dx21 = _mm_sub_pd(ix2,jx1);
1608 dy21 = _mm_sub_pd(iy2,jy1);
1609 dz21 = _mm_sub_pd(iz2,jz1);
1610 dx22 = _mm_sub_pd(ix2,jx2);
1611 dy22 = _mm_sub_pd(iy2,jy2);
1612 dz22 = _mm_sub_pd(iz2,jz2);
1613 dx23 = _mm_sub_pd(ix2,jx3);
1614 dy23 = _mm_sub_pd(iy2,jy3);
1615 dz23 = _mm_sub_pd(iz2,jz3);
1616 dx31 = _mm_sub_pd(ix3,jx1);
1617 dy31 = _mm_sub_pd(iy3,jy1);
1618 dz31 = _mm_sub_pd(iz3,jz1);
1619 dx32 = _mm_sub_pd(ix3,jx2);
1620 dy32 = _mm_sub_pd(iy3,jy2);
1621 dz32 = _mm_sub_pd(iz3,jz2);
1622 dx33 = _mm_sub_pd(ix3,jx3);
1623 dy33 = _mm_sub_pd(iy3,jy3);
1624 dz33 = _mm_sub_pd(iz3,jz3);
1626 /* Calculate squared distance and things based on it */
1627 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1628 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1629 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1630 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1631 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1632 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1633 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1634 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1635 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1637 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1638 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1639 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1640 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1641 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1642 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1643 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1644 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1645 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1647 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1648 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1649 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1650 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1651 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1652 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1653 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1654 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1655 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1657 fjx1 = _mm_setzero_pd();
1658 fjy1 = _mm_setzero_pd();
1659 fjz1 = _mm_setzero_pd();
1660 fjx2 = _mm_setzero_pd();
1661 fjy2 = _mm_setzero_pd();
1662 fjz2 = _mm_setzero_pd();
1663 fjx3 = _mm_setzero_pd();
1664 fjy3 = _mm_setzero_pd();
1665 fjz3 = _mm_setzero_pd();
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 if (gmx_mm_any_lt(rsq11,rcutoff2))
1674 /* REACTION-FIELD ELECTROSTATICS */
1675 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1677 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1681 fscal = _mm_and_pd(fscal,cutoff_mask);
1683 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1685 /* Calculate temporary vectorial force */
1686 tx = _mm_mul_pd(fscal,dx11);
1687 ty = _mm_mul_pd(fscal,dy11);
1688 tz = _mm_mul_pd(fscal,dz11);
1690 /* Update vectorial force */
1691 fix1 = _mm_add_pd(fix1,tx);
1692 fiy1 = _mm_add_pd(fiy1,ty);
1693 fiz1 = _mm_add_pd(fiz1,tz);
1695 fjx1 = _mm_add_pd(fjx1,tx);
1696 fjy1 = _mm_add_pd(fjy1,ty);
1697 fjz1 = _mm_add_pd(fjz1,tz);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 if (gmx_mm_any_lt(rsq12,rcutoff2))
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1711 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1715 fscal = _mm_and_pd(fscal,cutoff_mask);
1717 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1719 /* Calculate temporary vectorial force */
1720 tx = _mm_mul_pd(fscal,dx12);
1721 ty = _mm_mul_pd(fscal,dy12);
1722 tz = _mm_mul_pd(fscal,dz12);
1724 /* Update vectorial force */
1725 fix1 = _mm_add_pd(fix1,tx);
1726 fiy1 = _mm_add_pd(fiy1,ty);
1727 fiz1 = _mm_add_pd(fiz1,tz);
1729 fjx2 = _mm_add_pd(fjx2,tx);
1730 fjy2 = _mm_add_pd(fjy2,ty);
1731 fjz2 = _mm_add_pd(fjz2,tz);
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1739 if (gmx_mm_any_lt(rsq13,rcutoff2))
1742 /* REACTION-FIELD ELECTROSTATICS */
1743 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1745 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1749 fscal = _mm_and_pd(fscal,cutoff_mask);
1751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1753 /* Calculate temporary vectorial force */
1754 tx = _mm_mul_pd(fscal,dx13);
1755 ty = _mm_mul_pd(fscal,dy13);
1756 tz = _mm_mul_pd(fscal,dz13);
1758 /* Update vectorial force */
1759 fix1 = _mm_add_pd(fix1,tx);
1760 fiy1 = _mm_add_pd(fiy1,ty);
1761 fiz1 = _mm_add_pd(fiz1,tz);
1763 fjx3 = _mm_add_pd(fjx3,tx);
1764 fjy3 = _mm_add_pd(fjy3,ty);
1765 fjz3 = _mm_add_pd(fjz3,tz);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 if (gmx_mm_any_lt(rsq21,rcutoff2))
1776 /* REACTION-FIELD ELECTROSTATICS */
1777 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1779 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1783 fscal = _mm_and_pd(fscal,cutoff_mask);
1785 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1787 /* Calculate temporary vectorial force */
1788 tx = _mm_mul_pd(fscal,dx21);
1789 ty = _mm_mul_pd(fscal,dy21);
1790 tz = _mm_mul_pd(fscal,dz21);
1792 /* Update vectorial force */
1793 fix2 = _mm_add_pd(fix2,tx);
1794 fiy2 = _mm_add_pd(fiy2,ty);
1795 fiz2 = _mm_add_pd(fiz2,tz);
1797 fjx1 = _mm_add_pd(fjx1,tx);
1798 fjy1 = _mm_add_pd(fjy1,ty);
1799 fjz1 = _mm_add_pd(fjz1,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 if (gmx_mm_any_lt(rsq22,rcutoff2))
1810 /* REACTION-FIELD ELECTROSTATICS */
1811 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1813 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1817 fscal = _mm_and_pd(fscal,cutoff_mask);
1819 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1821 /* Calculate temporary vectorial force */
1822 tx = _mm_mul_pd(fscal,dx22);
1823 ty = _mm_mul_pd(fscal,dy22);
1824 tz = _mm_mul_pd(fscal,dz22);
1826 /* Update vectorial force */
1827 fix2 = _mm_add_pd(fix2,tx);
1828 fiy2 = _mm_add_pd(fiy2,ty);
1829 fiz2 = _mm_add_pd(fiz2,tz);
1831 fjx2 = _mm_add_pd(fjx2,tx);
1832 fjy2 = _mm_add_pd(fjy2,ty);
1833 fjz2 = _mm_add_pd(fjz2,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 if (gmx_mm_any_lt(rsq23,rcutoff2))
1844 /* REACTION-FIELD ELECTROSTATICS */
1845 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1847 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1851 fscal = _mm_and_pd(fscal,cutoff_mask);
1853 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1855 /* Calculate temporary vectorial force */
1856 tx = _mm_mul_pd(fscal,dx23);
1857 ty = _mm_mul_pd(fscal,dy23);
1858 tz = _mm_mul_pd(fscal,dz23);
1860 /* Update vectorial force */
1861 fix2 = _mm_add_pd(fix2,tx);
1862 fiy2 = _mm_add_pd(fiy2,ty);
1863 fiz2 = _mm_add_pd(fiz2,tz);
1865 fjx3 = _mm_add_pd(fjx3,tx);
1866 fjy3 = _mm_add_pd(fjy3,ty);
1867 fjz3 = _mm_add_pd(fjz3,tz);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 if (gmx_mm_any_lt(rsq31,rcutoff2))
1878 /* REACTION-FIELD ELECTROSTATICS */
1879 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1881 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1885 fscal = _mm_and_pd(fscal,cutoff_mask);
1887 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1889 /* Calculate temporary vectorial force */
1890 tx = _mm_mul_pd(fscal,dx31);
1891 ty = _mm_mul_pd(fscal,dy31);
1892 tz = _mm_mul_pd(fscal,dz31);
1894 /* Update vectorial force */
1895 fix3 = _mm_add_pd(fix3,tx);
1896 fiy3 = _mm_add_pd(fiy3,ty);
1897 fiz3 = _mm_add_pd(fiz3,tz);
1899 fjx1 = _mm_add_pd(fjx1,tx);
1900 fjy1 = _mm_add_pd(fjy1,ty);
1901 fjz1 = _mm_add_pd(fjz1,tz);
1905 /**************************
1906 * CALCULATE INTERACTIONS *
1907 **************************/
1909 if (gmx_mm_any_lt(rsq32,rcutoff2))
1912 /* REACTION-FIELD ELECTROSTATICS */
1913 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1915 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1919 fscal = _mm_and_pd(fscal,cutoff_mask);
1921 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1923 /* Calculate temporary vectorial force */
1924 tx = _mm_mul_pd(fscal,dx32);
1925 ty = _mm_mul_pd(fscal,dy32);
1926 tz = _mm_mul_pd(fscal,dz32);
1928 /* Update vectorial force */
1929 fix3 = _mm_add_pd(fix3,tx);
1930 fiy3 = _mm_add_pd(fiy3,ty);
1931 fiz3 = _mm_add_pd(fiz3,tz);
1933 fjx2 = _mm_add_pd(fjx2,tx);
1934 fjy2 = _mm_add_pd(fjy2,ty);
1935 fjz2 = _mm_add_pd(fjz2,tz);
1939 /**************************
1940 * CALCULATE INTERACTIONS *
1941 **************************/
1943 if (gmx_mm_any_lt(rsq33,rcutoff2))
1946 /* REACTION-FIELD ELECTROSTATICS */
1947 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1949 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1953 fscal = _mm_and_pd(fscal,cutoff_mask);
1955 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1957 /* Calculate temporary vectorial force */
1958 tx = _mm_mul_pd(fscal,dx33);
1959 ty = _mm_mul_pd(fscal,dy33);
1960 tz = _mm_mul_pd(fscal,dz33);
1962 /* Update vectorial force */
1963 fix3 = _mm_add_pd(fix3,tx);
1964 fiy3 = _mm_add_pd(fiy3,ty);
1965 fiz3 = _mm_add_pd(fiz3,tz);
1967 fjx3 = _mm_add_pd(fjx3,tx);
1968 fjy3 = _mm_add_pd(fjy3,ty);
1969 fjz3 = _mm_add_pd(fjz3,tz);
1973 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1975 /* Inner loop uses 270 flops */
1978 /* End of innermost loop */
1980 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1981 f+i_coord_offset+DIM,fshift+i_shift_offset);
1983 /* Increment number of inner iterations */
1984 inneriter += j_index_end - j_index_start;
1986 /* Outer loop uses 18 flops */
1989 /* Increment number of outer iterations */
1992 /* Update outer/inner flops */
1994 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);