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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwNone_GeomW3W3_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_pd(fr->ic->k_rf);
121 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm_set1_pd(fr->ic->c_rf);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
127 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
128 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
130 jq0 = _mm_set1_pd(charge[inr+0]);
131 jq1 = _mm_set1_pd(charge[inr+1]);
132 jq2 = _mm_set1_pd(charge[inr+2]);
133 qq00 = _mm_mul_pd(iq0,jq0);
134 qq01 = _mm_mul_pd(iq0,jq1);
135 qq02 = _mm_mul_pd(iq0,jq2);
136 qq10 = _mm_mul_pd(iq1,jq0);
137 qq11 = _mm_mul_pd(iq1,jq1);
138 qq12 = _mm_mul_pd(iq1,jq2);
139 qq20 = _mm_mul_pd(iq2,jq0);
140 qq21 = _mm_mul_pd(iq2,jq1);
141 qq22 = _mm_mul_pd(iq2,jq2);
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
169 fix0 = _mm_setzero_pd();
170 fiy0 = _mm_setzero_pd();
171 fiz0 = _mm_setzero_pd();
172 fix1 = _mm_setzero_pd();
173 fiy1 = _mm_setzero_pd();
174 fiz1 = _mm_setzero_pd();
175 fix2 = _mm_setzero_pd();
176 fiy2 = _mm_setzero_pd();
177 fiz2 = _mm_setzero_pd();
179 /* Reset potential sums */
180 velecsum = _mm_setzero_pd();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
186 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
192 /* load j atom coordinates */
193 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
194 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
196 /* Calculate displacement vector */
197 dx00 = _mm_sub_pd(ix0,jx0);
198 dy00 = _mm_sub_pd(iy0,jy0);
199 dz00 = _mm_sub_pd(iz0,jz0);
200 dx01 = _mm_sub_pd(ix0,jx1);
201 dy01 = _mm_sub_pd(iy0,jy1);
202 dz01 = _mm_sub_pd(iz0,jz1);
203 dx02 = _mm_sub_pd(ix0,jx2);
204 dy02 = _mm_sub_pd(iy0,jy2);
205 dz02 = _mm_sub_pd(iz0,jz2);
206 dx10 = _mm_sub_pd(ix1,jx0);
207 dy10 = _mm_sub_pd(iy1,jy0);
208 dz10 = _mm_sub_pd(iz1,jz0);
209 dx11 = _mm_sub_pd(ix1,jx1);
210 dy11 = _mm_sub_pd(iy1,jy1);
211 dz11 = _mm_sub_pd(iz1,jz1);
212 dx12 = _mm_sub_pd(ix1,jx2);
213 dy12 = _mm_sub_pd(iy1,jy2);
214 dz12 = _mm_sub_pd(iz1,jz2);
215 dx20 = _mm_sub_pd(ix2,jx0);
216 dy20 = _mm_sub_pd(iy2,jy0);
217 dz20 = _mm_sub_pd(iz2,jz0);
218 dx21 = _mm_sub_pd(ix2,jx1);
219 dy21 = _mm_sub_pd(iy2,jy1);
220 dz21 = _mm_sub_pd(iz2,jz1);
221 dx22 = _mm_sub_pd(ix2,jx2);
222 dy22 = _mm_sub_pd(iy2,jy2);
223 dz22 = _mm_sub_pd(iz2,jz2);
225 /* Calculate squared distance and things based on it */
226 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
227 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
228 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
229 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
230 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
231 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
232 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
233 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
234 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
236 rinv00 = gmx_mm_invsqrt_pd(rsq00);
237 rinv01 = gmx_mm_invsqrt_pd(rsq01);
238 rinv02 = gmx_mm_invsqrt_pd(rsq02);
239 rinv10 = gmx_mm_invsqrt_pd(rsq10);
240 rinv11 = gmx_mm_invsqrt_pd(rsq11);
241 rinv12 = gmx_mm_invsqrt_pd(rsq12);
242 rinv20 = gmx_mm_invsqrt_pd(rsq20);
243 rinv21 = gmx_mm_invsqrt_pd(rsq21);
244 rinv22 = gmx_mm_invsqrt_pd(rsq22);
246 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
247 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
248 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
249 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
250 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
251 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
252 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
253 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
254 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
256 fjx0 = _mm_setzero_pd();
257 fjy0 = _mm_setzero_pd();
258 fjz0 = _mm_setzero_pd();
259 fjx1 = _mm_setzero_pd();
260 fjy1 = _mm_setzero_pd();
261 fjz1 = _mm_setzero_pd();
262 fjx2 = _mm_setzero_pd();
263 fjy2 = _mm_setzero_pd();
264 fjz2 = _mm_setzero_pd();
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* REACTION-FIELD ELECTROSTATICS */
271 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
272 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velecsum = _mm_add_pd(velecsum,velec);
279 /* Calculate temporary vectorial force */
280 tx = _mm_mul_pd(fscal,dx00);
281 ty = _mm_mul_pd(fscal,dy00);
282 tz = _mm_mul_pd(fscal,dz00);
284 /* Update vectorial force */
285 fix0 = _mm_add_pd(fix0,tx);
286 fiy0 = _mm_add_pd(fiy0,ty);
287 fiz0 = _mm_add_pd(fiz0,tz);
289 fjx0 = _mm_add_pd(fjx0,tx);
290 fjy0 = _mm_add_pd(fjy0,ty);
291 fjz0 = _mm_add_pd(fjz0,tz);
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 /* REACTION-FIELD ELECTROSTATICS */
298 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
299 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velecsum = _mm_add_pd(velecsum,velec);
306 /* Calculate temporary vectorial force */
307 tx = _mm_mul_pd(fscal,dx01);
308 ty = _mm_mul_pd(fscal,dy01);
309 tz = _mm_mul_pd(fscal,dz01);
311 /* Update vectorial force */
312 fix0 = _mm_add_pd(fix0,tx);
313 fiy0 = _mm_add_pd(fiy0,ty);
314 fiz0 = _mm_add_pd(fiz0,tz);
316 fjx1 = _mm_add_pd(fjx1,tx);
317 fjy1 = _mm_add_pd(fjy1,ty);
318 fjz1 = _mm_add_pd(fjz1,tz);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 /* REACTION-FIELD ELECTROSTATICS */
325 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
326 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm_add_pd(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_pd(fscal,dx02);
335 ty = _mm_mul_pd(fscal,dy02);
336 tz = _mm_mul_pd(fscal,dz02);
338 /* Update vectorial force */
339 fix0 = _mm_add_pd(fix0,tx);
340 fiy0 = _mm_add_pd(fiy0,ty);
341 fiz0 = _mm_add_pd(fiz0,tz);
343 fjx2 = _mm_add_pd(fjx2,tx);
344 fjy2 = _mm_add_pd(fjy2,ty);
345 fjz2 = _mm_add_pd(fjz2,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
353 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_pd(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm_mul_pd(fscal,dx10);
362 ty = _mm_mul_pd(fscal,dy10);
363 tz = _mm_mul_pd(fscal,dz10);
365 /* Update vectorial force */
366 fix1 = _mm_add_pd(fix1,tx);
367 fiy1 = _mm_add_pd(fiy1,ty);
368 fiz1 = _mm_add_pd(fiz1,tz);
370 fjx0 = _mm_add_pd(fjx0,tx);
371 fjy0 = _mm_add_pd(fjy0,ty);
372 fjz0 = _mm_add_pd(fjz0,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 /* REACTION-FIELD ELECTROSTATICS */
379 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
380 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velecsum = _mm_add_pd(velecsum,velec);
387 /* Calculate temporary vectorial force */
388 tx = _mm_mul_pd(fscal,dx11);
389 ty = _mm_mul_pd(fscal,dy11);
390 tz = _mm_mul_pd(fscal,dz11);
392 /* Update vectorial force */
393 fix1 = _mm_add_pd(fix1,tx);
394 fiy1 = _mm_add_pd(fiy1,ty);
395 fiz1 = _mm_add_pd(fiz1,tz);
397 fjx1 = _mm_add_pd(fjx1,tx);
398 fjy1 = _mm_add_pd(fjy1,ty);
399 fjz1 = _mm_add_pd(fjz1,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
407 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velecsum = _mm_add_pd(velecsum,velec);
414 /* Calculate temporary vectorial force */
415 tx = _mm_mul_pd(fscal,dx12);
416 ty = _mm_mul_pd(fscal,dy12);
417 tz = _mm_mul_pd(fscal,dz12);
419 /* Update vectorial force */
420 fix1 = _mm_add_pd(fix1,tx);
421 fiy1 = _mm_add_pd(fiy1,ty);
422 fiz1 = _mm_add_pd(fiz1,tz);
424 fjx2 = _mm_add_pd(fjx2,tx);
425 fjy2 = _mm_add_pd(fjy2,ty);
426 fjz2 = _mm_add_pd(fjz2,tz);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* REACTION-FIELD ELECTROSTATICS */
433 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
434 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velecsum = _mm_add_pd(velecsum,velec);
441 /* Calculate temporary vectorial force */
442 tx = _mm_mul_pd(fscal,dx20);
443 ty = _mm_mul_pd(fscal,dy20);
444 tz = _mm_mul_pd(fscal,dz20);
446 /* Update vectorial force */
447 fix2 = _mm_add_pd(fix2,tx);
448 fiy2 = _mm_add_pd(fiy2,ty);
449 fiz2 = _mm_add_pd(fiz2,tz);
451 fjx0 = _mm_add_pd(fjx0,tx);
452 fjy0 = _mm_add_pd(fjy0,ty);
453 fjz0 = _mm_add_pd(fjz0,tz);
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 /* REACTION-FIELD ELECTROSTATICS */
460 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
461 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velecsum = _mm_add_pd(velecsum,velec);
468 /* Calculate temporary vectorial force */
469 tx = _mm_mul_pd(fscal,dx21);
470 ty = _mm_mul_pd(fscal,dy21);
471 tz = _mm_mul_pd(fscal,dz21);
473 /* Update vectorial force */
474 fix2 = _mm_add_pd(fix2,tx);
475 fiy2 = _mm_add_pd(fiy2,ty);
476 fiz2 = _mm_add_pd(fiz2,tz);
478 fjx1 = _mm_add_pd(fjx1,tx);
479 fjy1 = _mm_add_pd(fjy1,ty);
480 fjz1 = _mm_add_pd(fjz1,tz);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 /* REACTION-FIELD ELECTROSTATICS */
487 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
488 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velecsum = _mm_add_pd(velecsum,velec);
495 /* Calculate temporary vectorial force */
496 tx = _mm_mul_pd(fscal,dx22);
497 ty = _mm_mul_pd(fscal,dy22);
498 tz = _mm_mul_pd(fscal,dz22);
500 /* Update vectorial force */
501 fix2 = _mm_add_pd(fix2,tx);
502 fiy2 = _mm_add_pd(fiy2,ty);
503 fiz2 = _mm_add_pd(fiz2,tz);
505 fjx2 = _mm_add_pd(fjx2,tx);
506 fjy2 = _mm_add_pd(fjy2,ty);
507 fjz2 = _mm_add_pd(fjz2,tz);
509 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
511 /* Inner loop uses 288 flops */
518 j_coord_offsetA = DIM*jnrA;
520 /* load j atom coordinates */
521 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
522 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
524 /* Calculate displacement vector */
525 dx00 = _mm_sub_pd(ix0,jx0);
526 dy00 = _mm_sub_pd(iy0,jy0);
527 dz00 = _mm_sub_pd(iz0,jz0);
528 dx01 = _mm_sub_pd(ix0,jx1);
529 dy01 = _mm_sub_pd(iy0,jy1);
530 dz01 = _mm_sub_pd(iz0,jz1);
531 dx02 = _mm_sub_pd(ix0,jx2);
532 dy02 = _mm_sub_pd(iy0,jy2);
533 dz02 = _mm_sub_pd(iz0,jz2);
534 dx10 = _mm_sub_pd(ix1,jx0);
535 dy10 = _mm_sub_pd(iy1,jy0);
536 dz10 = _mm_sub_pd(iz1,jz0);
537 dx11 = _mm_sub_pd(ix1,jx1);
538 dy11 = _mm_sub_pd(iy1,jy1);
539 dz11 = _mm_sub_pd(iz1,jz1);
540 dx12 = _mm_sub_pd(ix1,jx2);
541 dy12 = _mm_sub_pd(iy1,jy2);
542 dz12 = _mm_sub_pd(iz1,jz2);
543 dx20 = _mm_sub_pd(ix2,jx0);
544 dy20 = _mm_sub_pd(iy2,jy0);
545 dz20 = _mm_sub_pd(iz2,jz0);
546 dx21 = _mm_sub_pd(ix2,jx1);
547 dy21 = _mm_sub_pd(iy2,jy1);
548 dz21 = _mm_sub_pd(iz2,jz1);
549 dx22 = _mm_sub_pd(ix2,jx2);
550 dy22 = _mm_sub_pd(iy2,jy2);
551 dz22 = _mm_sub_pd(iz2,jz2);
553 /* Calculate squared distance and things based on it */
554 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
555 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
556 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
557 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
558 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
559 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
560 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
561 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
562 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
564 rinv00 = gmx_mm_invsqrt_pd(rsq00);
565 rinv01 = gmx_mm_invsqrt_pd(rsq01);
566 rinv02 = gmx_mm_invsqrt_pd(rsq02);
567 rinv10 = gmx_mm_invsqrt_pd(rsq10);
568 rinv11 = gmx_mm_invsqrt_pd(rsq11);
569 rinv12 = gmx_mm_invsqrt_pd(rsq12);
570 rinv20 = gmx_mm_invsqrt_pd(rsq20);
571 rinv21 = gmx_mm_invsqrt_pd(rsq21);
572 rinv22 = gmx_mm_invsqrt_pd(rsq22);
574 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
575 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
576 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
577 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
578 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
579 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
580 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
581 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
582 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
584 fjx0 = _mm_setzero_pd();
585 fjy0 = _mm_setzero_pd();
586 fjz0 = _mm_setzero_pd();
587 fjx1 = _mm_setzero_pd();
588 fjy1 = _mm_setzero_pd();
589 fjz1 = _mm_setzero_pd();
590 fjx2 = _mm_setzero_pd();
591 fjy2 = _mm_setzero_pd();
592 fjz2 = _mm_setzero_pd();
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 /* REACTION-FIELD ELECTROSTATICS */
599 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
600 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
604 velecsum = _mm_add_pd(velecsum,velec);
608 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
610 /* Calculate temporary vectorial force */
611 tx = _mm_mul_pd(fscal,dx00);
612 ty = _mm_mul_pd(fscal,dy00);
613 tz = _mm_mul_pd(fscal,dz00);
615 /* Update vectorial force */
616 fix0 = _mm_add_pd(fix0,tx);
617 fiy0 = _mm_add_pd(fiy0,ty);
618 fiz0 = _mm_add_pd(fiz0,tz);
620 fjx0 = _mm_add_pd(fjx0,tx);
621 fjy0 = _mm_add_pd(fjy0,ty);
622 fjz0 = _mm_add_pd(fjz0,tz);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 /* REACTION-FIELD ELECTROSTATICS */
629 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
630 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
634 velecsum = _mm_add_pd(velecsum,velec);
638 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
640 /* Calculate temporary vectorial force */
641 tx = _mm_mul_pd(fscal,dx01);
642 ty = _mm_mul_pd(fscal,dy01);
643 tz = _mm_mul_pd(fscal,dz01);
645 /* Update vectorial force */
646 fix0 = _mm_add_pd(fix0,tx);
647 fiy0 = _mm_add_pd(fiy0,ty);
648 fiz0 = _mm_add_pd(fiz0,tz);
650 fjx1 = _mm_add_pd(fjx1,tx);
651 fjy1 = _mm_add_pd(fjy1,ty);
652 fjz1 = _mm_add_pd(fjz1,tz);
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 /* REACTION-FIELD ELECTROSTATICS */
659 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
660 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
664 velecsum = _mm_add_pd(velecsum,velec);
668 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
670 /* Calculate temporary vectorial force */
671 tx = _mm_mul_pd(fscal,dx02);
672 ty = _mm_mul_pd(fscal,dy02);
673 tz = _mm_mul_pd(fscal,dz02);
675 /* Update vectorial force */
676 fix0 = _mm_add_pd(fix0,tx);
677 fiy0 = _mm_add_pd(fiy0,ty);
678 fiz0 = _mm_add_pd(fiz0,tz);
680 fjx2 = _mm_add_pd(fjx2,tx);
681 fjy2 = _mm_add_pd(fjy2,ty);
682 fjz2 = _mm_add_pd(fjz2,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 /* REACTION-FIELD ELECTROSTATICS */
689 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
690 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
694 velecsum = _mm_add_pd(velecsum,velec);
698 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
700 /* Calculate temporary vectorial force */
701 tx = _mm_mul_pd(fscal,dx10);
702 ty = _mm_mul_pd(fscal,dy10);
703 tz = _mm_mul_pd(fscal,dz10);
705 /* Update vectorial force */
706 fix1 = _mm_add_pd(fix1,tx);
707 fiy1 = _mm_add_pd(fiy1,ty);
708 fiz1 = _mm_add_pd(fiz1,tz);
710 fjx0 = _mm_add_pd(fjx0,tx);
711 fjy0 = _mm_add_pd(fjy0,ty);
712 fjz0 = _mm_add_pd(fjz0,tz);
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 /* REACTION-FIELD ELECTROSTATICS */
719 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
720 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
722 /* Update potential sum for this i atom from the interaction with this j atom. */
723 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
724 velecsum = _mm_add_pd(velecsum,velec);
728 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
730 /* Calculate temporary vectorial force */
731 tx = _mm_mul_pd(fscal,dx11);
732 ty = _mm_mul_pd(fscal,dy11);
733 tz = _mm_mul_pd(fscal,dz11);
735 /* Update vectorial force */
736 fix1 = _mm_add_pd(fix1,tx);
737 fiy1 = _mm_add_pd(fiy1,ty);
738 fiz1 = _mm_add_pd(fiz1,tz);
740 fjx1 = _mm_add_pd(fjx1,tx);
741 fjy1 = _mm_add_pd(fjy1,ty);
742 fjz1 = _mm_add_pd(fjz1,tz);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 /* REACTION-FIELD ELECTROSTATICS */
749 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
750 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
754 velecsum = _mm_add_pd(velecsum,velec);
758 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
760 /* Calculate temporary vectorial force */
761 tx = _mm_mul_pd(fscal,dx12);
762 ty = _mm_mul_pd(fscal,dy12);
763 tz = _mm_mul_pd(fscal,dz12);
765 /* Update vectorial force */
766 fix1 = _mm_add_pd(fix1,tx);
767 fiy1 = _mm_add_pd(fiy1,ty);
768 fiz1 = _mm_add_pd(fiz1,tz);
770 fjx2 = _mm_add_pd(fjx2,tx);
771 fjy2 = _mm_add_pd(fjy2,ty);
772 fjz2 = _mm_add_pd(fjz2,tz);
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 /* REACTION-FIELD ELECTROSTATICS */
779 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
780 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
784 velecsum = _mm_add_pd(velecsum,velec);
788 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
790 /* Calculate temporary vectorial force */
791 tx = _mm_mul_pd(fscal,dx20);
792 ty = _mm_mul_pd(fscal,dy20);
793 tz = _mm_mul_pd(fscal,dz20);
795 /* Update vectorial force */
796 fix2 = _mm_add_pd(fix2,tx);
797 fiy2 = _mm_add_pd(fiy2,ty);
798 fiz2 = _mm_add_pd(fiz2,tz);
800 fjx0 = _mm_add_pd(fjx0,tx);
801 fjy0 = _mm_add_pd(fjy0,ty);
802 fjz0 = _mm_add_pd(fjz0,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* REACTION-FIELD ELECTROSTATICS */
809 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
810 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
814 velecsum = _mm_add_pd(velecsum,velec);
818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
820 /* Calculate temporary vectorial force */
821 tx = _mm_mul_pd(fscal,dx21);
822 ty = _mm_mul_pd(fscal,dy21);
823 tz = _mm_mul_pd(fscal,dz21);
825 /* Update vectorial force */
826 fix2 = _mm_add_pd(fix2,tx);
827 fiy2 = _mm_add_pd(fiy2,ty);
828 fiz2 = _mm_add_pd(fiz2,tz);
830 fjx1 = _mm_add_pd(fjx1,tx);
831 fjy1 = _mm_add_pd(fjy1,ty);
832 fjz1 = _mm_add_pd(fjz1,tz);
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 /* REACTION-FIELD ELECTROSTATICS */
839 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
840 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
842 /* Update potential sum for this i atom from the interaction with this j atom. */
843 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
844 velecsum = _mm_add_pd(velecsum,velec);
848 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
850 /* Calculate temporary vectorial force */
851 tx = _mm_mul_pd(fscal,dx22);
852 ty = _mm_mul_pd(fscal,dy22);
853 tz = _mm_mul_pd(fscal,dz22);
855 /* Update vectorial force */
856 fix2 = _mm_add_pd(fix2,tx);
857 fiy2 = _mm_add_pd(fiy2,ty);
858 fiz2 = _mm_add_pd(fiz2,tz);
860 fjx2 = _mm_add_pd(fjx2,tx);
861 fjy2 = _mm_add_pd(fjy2,ty);
862 fjz2 = _mm_add_pd(fjz2,tz);
864 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
866 /* Inner loop uses 288 flops */
869 /* End of innermost loop */
871 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
872 f+i_coord_offset,fshift+i_shift_offset);
875 /* Update potential energies */
876 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
878 /* Increment number of inner iterations */
879 inneriter += j_index_end - j_index_start;
881 /* Outer loop uses 19 flops */
884 /* Increment number of outer iterations */
887 /* Update outer/inner flops */
889 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
892 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse2_double
893 * Electrostatics interaction: ReactionField
894 * VdW interaction: None
895 * Geometry: Water3-Water3
896 * Calculate force/pot: Force
899 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse2_double
900 (t_nblist * gmx_restrict nlist,
901 rvec * gmx_restrict xx,
902 rvec * gmx_restrict ff,
903 t_forcerec * gmx_restrict fr,
904 t_mdatoms * gmx_restrict mdatoms,
905 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
906 t_nrnb * gmx_restrict nrnb)
908 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
909 * just 0 for non-waters.
910 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
911 * jnr indices corresponding to data put in the four positions in the SIMD register.
913 int i_shift_offset,i_coord_offset,outeriter,inneriter;
914 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
916 int j_coord_offsetA,j_coord_offsetB;
917 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
919 real *shiftvec,*fshift,*x,*f;
920 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
922 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
924 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
926 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
927 int vdwjidx0A,vdwjidx0B;
928 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
929 int vdwjidx1A,vdwjidx1B;
930 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
931 int vdwjidx2A,vdwjidx2B;
932 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
933 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
934 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
935 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
936 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
937 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
938 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
939 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
940 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
941 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
942 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
944 __m128d dummy_mask,cutoff_mask;
945 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
946 __m128d one = _mm_set1_pd(1.0);
947 __m128d two = _mm_set1_pd(2.0);
953 jindex = nlist->jindex;
955 shiftidx = nlist->shift;
957 shiftvec = fr->shift_vec[0];
958 fshift = fr->fshift[0];
959 facel = _mm_set1_pd(fr->epsfac);
960 charge = mdatoms->chargeA;
961 krf = _mm_set1_pd(fr->ic->k_rf);
962 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
963 crf = _mm_set1_pd(fr->ic->c_rf);
965 /* Setup water-specific parameters */
966 inr = nlist->iinr[0];
967 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
968 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
969 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
971 jq0 = _mm_set1_pd(charge[inr+0]);
972 jq1 = _mm_set1_pd(charge[inr+1]);
973 jq2 = _mm_set1_pd(charge[inr+2]);
974 qq00 = _mm_mul_pd(iq0,jq0);
975 qq01 = _mm_mul_pd(iq0,jq1);
976 qq02 = _mm_mul_pd(iq0,jq2);
977 qq10 = _mm_mul_pd(iq1,jq0);
978 qq11 = _mm_mul_pd(iq1,jq1);
979 qq12 = _mm_mul_pd(iq1,jq2);
980 qq20 = _mm_mul_pd(iq2,jq0);
981 qq21 = _mm_mul_pd(iq2,jq1);
982 qq22 = _mm_mul_pd(iq2,jq2);
984 /* Avoid stupid compiler warnings */
992 /* Start outer loop over neighborlists */
993 for(iidx=0; iidx<nri; iidx++)
995 /* Load shift vector for this list */
996 i_shift_offset = DIM*shiftidx[iidx];
998 /* Load limits for loop over neighbors */
999 j_index_start = jindex[iidx];
1000 j_index_end = jindex[iidx+1];
1002 /* Get outer coordinate index */
1004 i_coord_offset = DIM*inr;
1006 /* Load i particle coords and add shift vector */
1007 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1008 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1010 fix0 = _mm_setzero_pd();
1011 fiy0 = _mm_setzero_pd();
1012 fiz0 = _mm_setzero_pd();
1013 fix1 = _mm_setzero_pd();
1014 fiy1 = _mm_setzero_pd();
1015 fiz1 = _mm_setzero_pd();
1016 fix2 = _mm_setzero_pd();
1017 fiy2 = _mm_setzero_pd();
1018 fiz2 = _mm_setzero_pd();
1020 /* Start inner kernel loop */
1021 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1024 /* Get j neighbor index, and coordinate index */
1026 jnrB = jjnr[jidx+1];
1027 j_coord_offsetA = DIM*jnrA;
1028 j_coord_offsetB = DIM*jnrB;
1030 /* load j atom coordinates */
1031 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1032 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1034 /* Calculate displacement vector */
1035 dx00 = _mm_sub_pd(ix0,jx0);
1036 dy00 = _mm_sub_pd(iy0,jy0);
1037 dz00 = _mm_sub_pd(iz0,jz0);
1038 dx01 = _mm_sub_pd(ix0,jx1);
1039 dy01 = _mm_sub_pd(iy0,jy1);
1040 dz01 = _mm_sub_pd(iz0,jz1);
1041 dx02 = _mm_sub_pd(ix0,jx2);
1042 dy02 = _mm_sub_pd(iy0,jy2);
1043 dz02 = _mm_sub_pd(iz0,jz2);
1044 dx10 = _mm_sub_pd(ix1,jx0);
1045 dy10 = _mm_sub_pd(iy1,jy0);
1046 dz10 = _mm_sub_pd(iz1,jz0);
1047 dx11 = _mm_sub_pd(ix1,jx1);
1048 dy11 = _mm_sub_pd(iy1,jy1);
1049 dz11 = _mm_sub_pd(iz1,jz1);
1050 dx12 = _mm_sub_pd(ix1,jx2);
1051 dy12 = _mm_sub_pd(iy1,jy2);
1052 dz12 = _mm_sub_pd(iz1,jz2);
1053 dx20 = _mm_sub_pd(ix2,jx0);
1054 dy20 = _mm_sub_pd(iy2,jy0);
1055 dz20 = _mm_sub_pd(iz2,jz0);
1056 dx21 = _mm_sub_pd(ix2,jx1);
1057 dy21 = _mm_sub_pd(iy2,jy1);
1058 dz21 = _mm_sub_pd(iz2,jz1);
1059 dx22 = _mm_sub_pd(ix2,jx2);
1060 dy22 = _mm_sub_pd(iy2,jy2);
1061 dz22 = _mm_sub_pd(iz2,jz2);
1063 /* Calculate squared distance and things based on it */
1064 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1065 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1066 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1067 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1068 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1069 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1070 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1071 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1072 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1074 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1075 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1076 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1077 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1078 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1079 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1080 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1081 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1082 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1084 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1085 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1086 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1087 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1088 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1089 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1090 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1091 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1092 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1094 fjx0 = _mm_setzero_pd();
1095 fjy0 = _mm_setzero_pd();
1096 fjz0 = _mm_setzero_pd();
1097 fjx1 = _mm_setzero_pd();
1098 fjy1 = _mm_setzero_pd();
1099 fjz1 = _mm_setzero_pd();
1100 fjx2 = _mm_setzero_pd();
1101 fjy2 = _mm_setzero_pd();
1102 fjz2 = _mm_setzero_pd();
1104 /**************************
1105 * CALCULATE INTERACTIONS *
1106 **************************/
1108 /* REACTION-FIELD ELECTROSTATICS */
1109 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1113 /* Calculate temporary vectorial force */
1114 tx = _mm_mul_pd(fscal,dx00);
1115 ty = _mm_mul_pd(fscal,dy00);
1116 tz = _mm_mul_pd(fscal,dz00);
1118 /* Update vectorial force */
1119 fix0 = _mm_add_pd(fix0,tx);
1120 fiy0 = _mm_add_pd(fiy0,ty);
1121 fiz0 = _mm_add_pd(fiz0,tz);
1123 fjx0 = _mm_add_pd(fjx0,tx);
1124 fjy0 = _mm_add_pd(fjy0,ty);
1125 fjz0 = _mm_add_pd(fjz0,tz);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* REACTION-FIELD ELECTROSTATICS */
1132 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1136 /* Calculate temporary vectorial force */
1137 tx = _mm_mul_pd(fscal,dx01);
1138 ty = _mm_mul_pd(fscal,dy01);
1139 tz = _mm_mul_pd(fscal,dz01);
1141 /* Update vectorial force */
1142 fix0 = _mm_add_pd(fix0,tx);
1143 fiy0 = _mm_add_pd(fiy0,ty);
1144 fiz0 = _mm_add_pd(fiz0,tz);
1146 fjx1 = _mm_add_pd(fjx1,tx);
1147 fjy1 = _mm_add_pd(fjy1,ty);
1148 fjz1 = _mm_add_pd(fjz1,tz);
1150 /**************************
1151 * CALCULATE INTERACTIONS *
1152 **************************/
1154 /* REACTION-FIELD ELECTROSTATICS */
1155 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1159 /* Calculate temporary vectorial force */
1160 tx = _mm_mul_pd(fscal,dx02);
1161 ty = _mm_mul_pd(fscal,dy02);
1162 tz = _mm_mul_pd(fscal,dz02);
1164 /* Update vectorial force */
1165 fix0 = _mm_add_pd(fix0,tx);
1166 fiy0 = _mm_add_pd(fiy0,ty);
1167 fiz0 = _mm_add_pd(fiz0,tz);
1169 fjx2 = _mm_add_pd(fjx2,tx);
1170 fjy2 = _mm_add_pd(fjy2,ty);
1171 fjz2 = _mm_add_pd(fjz2,tz);
1173 /**************************
1174 * CALCULATE INTERACTIONS *
1175 **************************/
1177 /* REACTION-FIELD ELECTROSTATICS */
1178 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1182 /* Calculate temporary vectorial force */
1183 tx = _mm_mul_pd(fscal,dx10);
1184 ty = _mm_mul_pd(fscal,dy10);
1185 tz = _mm_mul_pd(fscal,dz10);
1187 /* Update vectorial force */
1188 fix1 = _mm_add_pd(fix1,tx);
1189 fiy1 = _mm_add_pd(fiy1,ty);
1190 fiz1 = _mm_add_pd(fiz1,tz);
1192 fjx0 = _mm_add_pd(fjx0,tx);
1193 fjy0 = _mm_add_pd(fjy0,ty);
1194 fjz0 = _mm_add_pd(fjz0,tz);
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 /* REACTION-FIELD ELECTROSTATICS */
1201 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1205 /* Calculate temporary vectorial force */
1206 tx = _mm_mul_pd(fscal,dx11);
1207 ty = _mm_mul_pd(fscal,dy11);
1208 tz = _mm_mul_pd(fscal,dz11);
1210 /* Update vectorial force */
1211 fix1 = _mm_add_pd(fix1,tx);
1212 fiy1 = _mm_add_pd(fiy1,ty);
1213 fiz1 = _mm_add_pd(fiz1,tz);
1215 fjx1 = _mm_add_pd(fjx1,tx);
1216 fjy1 = _mm_add_pd(fjy1,ty);
1217 fjz1 = _mm_add_pd(fjz1,tz);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 /* REACTION-FIELD ELECTROSTATICS */
1224 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1228 /* Calculate temporary vectorial force */
1229 tx = _mm_mul_pd(fscal,dx12);
1230 ty = _mm_mul_pd(fscal,dy12);
1231 tz = _mm_mul_pd(fscal,dz12);
1233 /* Update vectorial force */
1234 fix1 = _mm_add_pd(fix1,tx);
1235 fiy1 = _mm_add_pd(fiy1,ty);
1236 fiz1 = _mm_add_pd(fiz1,tz);
1238 fjx2 = _mm_add_pd(fjx2,tx);
1239 fjy2 = _mm_add_pd(fjy2,ty);
1240 fjz2 = _mm_add_pd(fjz2,tz);
1242 /**************************
1243 * CALCULATE INTERACTIONS *
1244 **************************/
1246 /* REACTION-FIELD ELECTROSTATICS */
1247 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1251 /* Calculate temporary vectorial force */
1252 tx = _mm_mul_pd(fscal,dx20);
1253 ty = _mm_mul_pd(fscal,dy20);
1254 tz = _mm_mul_pd(fscal,dz20);
1256 /* Update vectorial force */
1257 fix2 = _mm_add_pd(fix2,tx);
1258 fiy2 = _mm_add_pd(fiy2,ty);
1259 fiz2 = _mm_add_pd(fiz2,tz);
1261 fjx0 = _mm_add_pd(fjx0,tx);
1262 fjy0 = _mm_add_pd(fjy0,ty);
1263 fjz0 = _mm_add_pd(fjz0,tz);
1265 /**************************
1266 * CALCULATE INTERACTIONS *
1267 **************************/
1269 /* REACTION-FIELD ELECTROSTATICS */
1270 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1274 /* Calculate temporary vectorial force */
1275 tx = _mm_mul_pd(fscal,dx21);
1276 ty = _mm_mul_pd(fscal,dy21);
1277 tz = _mm_mul_pd(fscal,dz21);
1279 /* Update vectorial force */
1280 fix2 = _mm_add_pd(fix2,tx);
1281 fiy2 = _mm_add_pd(fiy2,ty);
1282 fiz2 = _mm_add_pd(fiz2,tz);
1284 fjx1 = _mm_add_pd(fjx1,tx);
1285 fjy1 = _mm_add_pd(fjy1,ty);
1286 fjz1 = _mm_add_pd(fjz1,tz);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 /* REACTION-FIELD ELECTROSTATICS */
1293 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1297 /* Calculate temporary vectorial force */
1298 tx = _mm_mul_pd(fscal,dx22);
1299 ty = _mm_mul_pd(fscal,dy22);
1300 tz = _mm_mul_pd(fscal,dz22);
1302 /* Update vectorial force */
1303 fix2 = _mm_add_pd(fix2,tx);
1304 fiy2 = _mm_add_pd(fiy2,ty);
1305 fiz2 = _mm_add_pd(fiz2,tz);
1307 fjx2 = _mm_add_pd(fjx2,tx);
1308 fjy2 = _mm_add_pd(fjy2,ty);
1309 fjz2 = _mm_add_pd(fjz2,tz);
1311 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1313 /* Inner loop uses 243 flops */
1316 if(jidx<j_index_end)
1320 j_coord_offsetA = DIM*jnrA;
1322 /* load j atom coordinates */
1323 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1324 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1326 /* Calculate displacement vector */
1327 dx00 = _mm_sub_pd(ix0,jx0);
1328 dy00 = _mm_sub_pd(iy0,jy0);
1329 dz00 = _mm_sub_pd(iz0,jz0);
1330 dx01 = _mm_sub_pd(ix0,jx1);
1331 dy01 = _mm_sub_pd(iy0,jy1);
1332 dz01 = _mm_sub_pd(iz0,jz1);
1333 dx02 = _mm_sub_pd(ix0,jx2);
1334 dy02 = _mm_sub_pd(iy0,jy2);
1335 dz02 = _mm_sub_pd(iz0,jz2);
1336 dx10 = _mm_sub_pd(ix1,jx0);
1337 dy10 = _mm_sub_pd(iy1,jy0);
1338 dz10 = _mm_sub_pd(iz1,jz0);
1339 dx11 = _mm_sub_pd(ix1,jx1);
1340 dy11 = _mm_sub_pd(iy1,jy1);
1341 dz11 = _mm_sub_pd(iz1,jz1);
1342 dx12 = _mm_sub_pd(ix1,jx2);
1343 dy12 = _mm_sub_pd(iy1,jy2);
1344 dz12 = _mm_sub_pd(iz1,jz2);
1345 dx20 = _mm_sub_pd(ix2,jx0);
1346 dy20 = _mm_sub_pd(iy2,jy0);
1347 dz20 = _mm_sub_pd(iz2,jz0);
1348 dx21 = _mm_sub_pd(ix2,jx1);
1349 dy21 = _mm_sub_pd(iy2,jy1);
1350 dz21 = _mm_sub_pd(iz2,jz1);
1351 dx22 = _mm_sub_pd(ix2,jx2);
1352 dy22 = _mm_sub_pd(iy2,jy2);
1353 dz22 = _mm_sub_pd(iz2,jz2);
1355 /* Calculate squared distance and things based on it */
1356 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1357 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1358 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1359 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1360 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1361 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1362 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1363 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1364 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1366 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1367 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1368 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1369 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1370 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1371 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1372 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1373 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1374 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1376 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1377 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1378 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1379 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1380 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1381 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1382 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1383 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1384 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1386 fjx0 = _mm_setzero_pd();
1387 fjy0 = _mm_setzero_pd();
1388 fjz0 = _mm_setzero_pd();
1389 fjx1 = _mm_setzero_pd();
1390 fjy1 = _mm_setzero_pd();
1391 fjz1 = _mm_setzero_pd();
1392 fjx2 = _mm_setzero_pd();
1393 fjy2 = _mm_setzero_pd();
1394 fjz2 = _mm_setzero_pd();
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1400 /* REACTION-FIELD ELECTROSTATICS */
1401 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1405 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1407 /* Calculate temporary vectorial force */
1408 tx = _mm_mul_pd(fscal,dx00);
1409 ty = _mm_mul_pd(fscal,dy00);
1410 tz = _mm_mul_pd(fscal,dz00);
1412 /* Update vectorial force */
1413 fix0 = _mm_add_pd(fix0,tx);
1414 fiy0 = _mm_add_pd(fiy0,ty);
1415 fiz0 = _mm_add_pd(fiz0,tz);
1417 fjx0 = _mm_add_pd(fjx0,tx);
1418 fjy0 = _mm_add_pd(fjy0,ty);
1419 fjz0 = _mm_add_pd(fjz0,tz);
1421 /**************************
1422 * CALCULATE INTERACTIONS *
1423 **************************/
1425 /* REACTION-FIELD ELECTROSTATICS */
1426 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1430 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1432 /* Calculate temporary vectorial force */
1433 tx = _mm_mul_pd(fscal,dx01);
1434 ty = _mm_mul_pd(fscal,dy01);
1435 tz = _mm_mul_pd(fscal,dz01);
1437 /* Update vectorial force */
1438 fix0 = _mm_add_pd(fix0,tx);
1439 fiy0 = _mm_add_pd(fiy0,ty);
1440 fiz0 = _mm_add_pd(fiz0,tz);
1442 fjx1 = _mm_add_pd(fjx1,tx);
1443 fjy1 = _mm_add_pd(fjy1,ty);
1444 fjz1 = _mm_add_pd(fjz1,tz);
1446 /**************************
1447 * CALCULATE INTERACTIONS *
1448 **************************/
1450 /* REACTION-FIELD ELECTROSTATICS */
1451 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1455 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1457 /* Calculate temporary vectorial force */
1458 tx = _mm_mul_pd(fscal,dx02);
1459 ty = _mm_mul_pd(fscal,dy02);
1460 tz = _mm_mul_pd(fscal,dz02);
1462 /* Update vectorial force */
1463 fix0 = _mm_add_pd(fix0,tx);
1464 fiy0 = _mm_add_pd(fiy0,ty);
1465 fiz0 = _mm_add_pd(fiz0,tz);
1467 fjx2 = _mm_add_pd(fjx2,tx);
1468 fjy2 = _mm_add_pd(fjy2,ty);
1469 fjz2 = _mm_add_pd(fjz2,tz);
1471 /**************************
1472 * CALCULATE INTERACTIONS *
1473 **************************/
1475 /* REACTION-FIELD ELECTROSTATICS */
1476 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1480 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1482 /* Calculate temporary vectorial force */
1483 tx = _mm_mul_pd(fscal,dx10);
1484 ty = _mm_mul_pd(fscal,dy10);
1485 tz = _mm_mul_pd(fscal,dz10);
1487 /* Update vectorial force */
1488 fix1 = _mm_add_pd(fix1,tx);
1489 fiy1 = _mm_add_pd(fiy1,ty);
1490 fiz1 = _mm_add_pd(fiz1,tz);
1492 fjx0 = _mm_add_pd(fjx0,tx);
1493 fjy0 = _mm_add_pd(fjy0,ty);
1494 fjz0 = _mm_add_pd(fjz0,tz);
1496 /**************************
1497 * CALCULATE INTERACTIONS *
1498 **************************/
1500 /* REACTION-FIELD ELECTROSTATICS */
1501 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1505 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1507 /* Calculate temporary vectorial force */
1508 tx = _mm_mul_pd(fscal,dx11);
1509 ty = _mm_mul_pd(fscal,dy11);
1510 tz = _mm_mul_pd(fscal,dz11);
1512 /* Update vectorial force */
1513 fix1 = _mm_add_pd(fix1,tx);
1514 fiy1 = _mm_add_pd(fiy1,ty);
1515 fiz1 = _mm_add_pd(fiz1,tz);
1517 fjx1 = _mm_add_pd(fjx1,tx);
1518 fjy1 = _mm_add_pd(fjy1,ty);
1519 fjz1 = _mm_add_pd(fjz1,tz);
1521 /**************************
1522 * CALCULATE INTERACTIONS *
1523 **************************/
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1530 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1532 /* Calculate temporary vectorial force */
1533 tx = _mm_mul_pd(fscal,dx12);
1534 ty = _mm_mul_pd(fscal,dy12);
1535 tz = _mm_mul_pd(fscal,dz12);
1537 /* Update vectorial force */
1538 fix1 = _mm_add_pd(fix1,tx);
1539 fiy1 = _mm_add_pd(fiy1,ty);
1540 fiz1 = _mm_add_pd(fiz1,tz);
1542 fjx2 = _mm_add_pd(fjx2,tx);
1543 fjy2 = _mm_add_pd(fjy2,ty);
1544 fjz2 = _mm_add_pd(fjz2,tz);
1546 /**************************
1547 * CALCULATE INTERACTIONS *
1548 **************************/
1550 /* REACTION-FIELD ELECTROSTATICS */
1551 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1555 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1557 /* Calculate temporary vectorial force */
1558 tx = _mm_mul_pd(fscal,dx20);
1559 ty = _mm_mul_pd(fscal,dy20);
1560 tz = _mm_mul_pd(fscal,dz20);
1562 /* Update vectorial force */
1563 fix2 = _mm_add_pd(fix2,tx);
1564 fiy2 = _mm_add_pd(fiy2,ty);
1565 fiz2 = _mm_add_pd(fiz2,tz);
1567 fjx0 = _mm_add_pd(fjx0,tx);
1568 fjy0 = _mm_add_pd(fjy0,ty);
1569 fjz0 = _mm_add_pd(fjz0,tz);
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 /* REACTION-FIELD ELECTROSTATICS */
1576 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1580 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1582 /* Calculate temporary vectorial force */
1583 tx = _mm_mul_pd(fscal,dx21);
1584 ty = _mm_mul_pd(fscal,dy21);
1585 tz = _mm_mul_pd(fscal,dz21);
1587 /* Update vectorial force */
1588 fix2 = _mm_add_pd(fix2,tx);
1589 fiy2 = _mm_add_pd(fiy2,ty);
1590 fiz2 = _mm_add_pd(fiz2,tz);
1592 fjx1 = _mm_add_pd(fjx1,tx);
1593 fjy1 = _mm_add_pd(fjy1,ty);
1594 fjz1 = _mm_add_pd(fjz1,tz);
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 /* REACTION-FIELD ELECTROSTATICS */
1601 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1605 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1607 /* Calculate temporary vectorial force */
1608 tx = _mm_mul_pd(fscal,dx22);
1609 ty = _mm_mul_pd(fscal,dy22);
1610 tz = _mm_mul_pd(fscal,dz22);
1612 /* Update vectorial force */
1613 fix2 = _mm_add_pd(fix2,tx);
1614 fiy2 = _mm_add_pd(fiy2,ty);
1615 fiz2 = _mm_add_pd(fiz2,tz);
1617 fjx2 = _mm_add_pd(fjx2,tx);
1618 fjy2 = _mm_add_pd(fjy2,ty);
1619 fjz2 = _mm_add_pd(fjz2,tz);
1621 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1623 /* Inner loop uses 243 flops */
1626 /* End of innermost loop */
1628 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1629 f+i_coord_offset,fshift+i_shift_offset);
1631 /* Increment number of inner iterations */
1632 inneriter += j_index_end - j_index_start;
1634 /* Outer loop uses 18 flops */
1637 /* Increment number of outer iterations */
1640 /* Update outer/inner flops */
1642 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);