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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 int vdwjidx3A,vdwjidx3B;
93 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
94 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
95 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
96 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
97 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
98 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
99 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
100 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
101 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
102 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_pd(fr->ic->k_rf);
123 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
124 crf = _mm_set1_pd(fr->ic->c_rf);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
129 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
130 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
132 jq1 = _mm_set1_pd(charge[inr+1]);
133 jq2 = _mm_set1_pd(charge[inr+2]);
134 jq3 = _mm_set1_pd(charge[inr+3]);
135 qq11 = _mm_mul_pd(iq1,jq1);
136 qq12 = _mm_mul_pd(iq1,jq2);
137 qq13 = _mm_mul_pd(iq1,jq3);
138 qq21 = _mm_mul_pd(iq2,jq1);
139 qq22 = _mm_mul_pd(iq2,jq2);
140 qq23 = _mm_mul_pd(iq2,jq3);
141 qq31 = _mm_mul_pd(iq3,jq1);
142 qq32 = _mm_mul_pd(iq3,jq2);
143 qq33 = _mm_mul_pd(iq3,jq3);
145 /* Avoid stupid compiler warnings */
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
169 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
171 fix1 = _mm_setzero_pd();
172 fiy1 = _mm_setzero_pd();
173 fiz1 = _mm_setzero_pd();
174 fix2 = _mm_setzero_pd();
175 fiy2 = _mm_setzero_pd();
176 fiz2 = _mm_setzero_pd();
177 fix3 = _mm_setzero_pd();
178 fiy3 = _mm_setzero_pd();
179 fiz3 = _mm_setzero_pd();
181 /* Reset potential sums */
182 velecsum = _mm_setzero_pd();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
188 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
194 /* load j atom coordinates */
195 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
196 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
198 /* Calculate displacement vector */
199 dx11 = _mm_sub_pd(ix1,jx1);
200 dy11 = _mm_sub_pd(iy1,jy1);
201 dz11 = _mm_sub_pd(iz1,jz1);
202 dx12 = _mm_sub_pd(ix1,jx2);
203 dy12 = _mm_sub_pd(iy1,jy2);
204 dz12 = _mm_sub_pd(iz1,jz2);
205 dx13 = _mm_sub_pd(ix1,jx3);
206 dy13 = _mm_sub_pd(iy1,jy3);
207 dz13 = _mm_sub_pd(iz1,jz3);
208 dx21 = _mm_sub_pd(ix2,jx1);
209 dy21 = _mm_sub_pd(iy2,jy1);
210 dz21 = _mm_sub_pd(iz2,jz1);
211 dx22 = _mm_sub_pd(ix2,jx2);
212 dy22 = _mm_sub_pd(iy2,jy2);
213 dz22 = _mm_sub_pd(iz2,jz2);
214 dx23 = _mm_sub_pd(ix2,jx3);
215 dy23 = _mm_sub_pd(iy2,jy3);
216 dz23 = _mm_sub_pd(iz2,jz3);
217 dx31 = _mm_sub_pd(ix3,jx1);
218 dy31 = _mm_sub_pd(iy3,jy1);
219 dz31 = _mm_sub_pd(iz3,jz1);
220 dx32 = _mm_sub_pd(ix3,jx2);
221 dy32 = _mm_sub_pd(iy3,jy2);
222 dz32 = _mm_sub_pd(iz3,jz2);
223 dx33 = _mm_sub_pd(ix3,jx3);
224 dy33 = _mm_sub_pd(iy3,jy3);
225 dz33 = _mm_sub_pd(iz3,jz3);
227 /* Calculate squared distance and things based on it */
228 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
229 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
230 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
231 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
232 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
233 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
234 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
235 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
236 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
238 rinv11 = gmx_mm_invsqrt_pd(rsq11);
239 rinv12 = gmx_mm_invsqrt_pd(rsq12);
240 rinv13 = gmx_mm_invsqrt_pd(rsq13);
241 rinv21 = gmx_mm_invsqrt_pd(rsq21);
242 rinv22 = gmx_mm_invsqrt_pd(rsq22);
243 rinv23 = gmx_mm_invsqrt_pd(rsq23);
244 rinv31 = gmx_mm_invsqrt_pd(rsq31);
245 rinv32 = gmx_mm_invsqrt_pd(rsq32);
246 rinv33 = gmx_mm_invsqrt_pd(rsq33);
248 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
249 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
250 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
251 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
252 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
253 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
254 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
255 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
256 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
258 fjx1 = _mm_setzero_pd();
259 fjy1 = _mm_setzero_pd();
260 fjz1 = _mm_setzero_pd();
261 fjx2 = _mm_setzero_pd();
262 fjy2 = _mm_setzero_pd();
263 fjz2 = _mm_setzero_pd();
264 fjx3 = _mm_setzero_pd();
265 fjy3 = _mm_setzero_pd();
266 fjz3 = _mm_setzero_pd();
268 /**************************
269 * CALCULATE INTERACTIONS *
270 **************************/
272 /* REACTION-FIELD ELECTROSTATICS */
273 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
274 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velecsum = _mm_add_pd(velecsum,velec);
281 /* Calculate temporary vectorial force */
282 tx = _mm_mul_pd(fscal,dx11);
283 ty = _mm_mul_pd(fscal,dy11);
284 tz = _mm_mul_pd(fscal,dz11);
286 /* Update vectorial force */
287 fix1 = _mm_add_pd(fix1,tx);
288 fiy1 = _mm_add_pd(fiy1,ty);
289 fiz1 = _mm_add_pd(fiz1,tz);
291 fjx1 = _mm_add_pd(fjx1,tx);
292 fjy1 = _mm_add_pd(fjy1,ty);
293 fjz1 = _mm_add_pd(fjz1,tz);
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 /* REACTION-FIELD ELECTROSTATICS */
300 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
301 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velecsum = _mm_add_pd(velecsum,velec);
308 /* Calculate temporary vectorial force */
309 tx = _mm_mul_pd(fscal,dx12);
310 ty = _mm_mul_pd(fscal,dy12);
311 tz = _mm_mul_pd(fscal,dz12);
313 /* Update vectorial force */
314 fix1 = _mm_add_pd(fix1,tx);
315 fiy1 = _mm_add_pd(fiy1,ty);
316 fiz1 = _mm_add_pd(fiz1,tz);
318 fjx2 = _mm_add_pd(fjx2,tx);
319 fjy2 = _mm_add_pd(fjy2,ty);
320 fjz2 = _mm_add_pd(fjz2,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 /* REACTION-FIELD ELECTROSTATICS */
327 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
328 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm_add_pd(velecsum,velec);
335 /* Calculate temporary vectorial force */
336 tx = _mm_mul_pd(fscal,dx13);
337 ty = _mm_mul_pd(fscal,dy13);
338 tz = _mm_mul_pd(fscal,dz13);
340 /* Update vectorial force */
341 fix1 = _mm_add_pd(fix1,tx);
342 fiy1 = _mm_add_pd(fiy1,ty);
343 fiz1 = _mm_add_pd(fiz1,tz);
345 fjx3 = _mm_add_pd(fjx3,tx);
346 fjy3 = _mm_add_pd(fjy3,ty);
347 fjz3 = _mm_add_pd(fjz3,tz);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
355 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm_add_pd(velecsum,velec);
362 /* Calculate temporary vectorial force */
363 tx = _mm_mul_pd(fscal,dx21);
364 ty = _mm_mul_pd(fscal,dy21);
365 tz = _mm_mul_pd(fscal,dz21);
367 /* Update vectorial force */
368 fix2 = _mm_add_pd(fix2,tx);
369 fiy2 = _mm_add_pd(fiy2,ty);
370 fiz2 = _mm_add_pd(fiz2,tz);
372 fjx1 = _mm_add_pd(fjx1,tx);
373 fjy1 = _mm_add_pd(fjy1,ty);
374 fjz1 = _mm_add_pd(fjz1,tz);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 /* REACTION-FIELD ELECTROSTATICS */
381 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
382 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _mm_add_pd(velecsum,velec);
389 /* Calculate temporary vectorial force */
390 tx = _mm_mul_pd(fscal,dx22);
391 ty = _mm_mul_pd(fscal,dy22);
392 tz = _mm_mul_pd(fscal,dz22);
394 /* Update vectorial force */
395 fix2 = _mm_add_pd(fix2,tx);
396 fiy2 = _mm_add_pd(fiy2,ty);
397 fiz2 = _mm_add_pd(fiz2,tz);
399 fjx2 = _mm_add_pd(fjx2,tx);
400 fjy2 = _mm_add_pd(fjy2,ty);
401 fjz2 = _mm_add_pd(fjz2,tz);
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
407 /* REACTION-FIELD ELECTROSTATICS */
408 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
409 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm_add_pd(velecsum,velec);
416 /* Calculate temporary vectorial force */
417 tx = _mm_mul_pd(fscal,dx23);
418 ty = _mm_mul_pd(fscal,dy23);
419 tz = _mm_mul_pd(fscal,dz23);
421 /* Update vectorial force */
422 fix2 = _mm_add_pd(fix2,tx);
423 fiy2 = _mm_add_pd(fiy2,ty);
424 fiz2 = _mm_add_pd(fiz2,tz);
426 fjx3 = _mm_add_pd(fjx3,tx);
427 fjy3 = _mm_add_pd(fjy3,ty);
428 fjz3 = _mm_add_pd(fjz3,tz);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 /* REACTION-FIELD ELECTROSTATICS */
435 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
436 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm_add_pd(velecsum,velec);
443 /* Calculate temporary vectorial force */
444 tx = _mm_mul_pd(fscal,dx31);
445 ty = _mm_mul_pd(fscal,dy31);
446 tz = _mm_mul_pd(fscal,dz31);
448 /* Update vectorial force */
449 fix3 = _mm_add_pd(fix3,tx);
450 fiy3 = _mm_add_pd(fiy3,ty);
451 fiz3 = _mm_add_pd(fiz3,tz);
453 fjx1 = _mm_add_pd(fjx1,tx);
454 fjy1 = _mm_add_pd(fjy1,ty);
455 fjz1 = _mm_add_pd(fjz1,tz);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 /* REACTION-FIELD ELECTROSTATICS */
462 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
463 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
465 /* Update potential sum for this i atom from the interaction with this j atom. */
466 velecsum = _mm_add_pd(velecsum,velec);
470 /* Calculate temporary vectorial force */
471 tx = _mm_mul_pd(fscal,dx32);
472 ty = _mm_mul_pd(fscal,dy32);
473 tz = _mm_mul_pd(fscal,dz32);
475 /* Update vectorial force */
476 fix3 = _mm_add_pd(fix3,tx);
477 fiy3 = _mm_add_pd(fiy3,ty);
478 fiz3 = _mm_add_pd(fiz3,tz);
480 fjx2 = _mm_add_pd(fjx2,tx);
481 fjy2 = _mm_add_pd(fjy2,ty);
482 fjz2 = _mm_add_pd(fjz2,tz);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 /* REACTION-FIELD ELECTROSTATICS */
489 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
490 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
492 /* Update potential sum for this i atom from the interaction with this j atom. */
493 velecsum = _mm_add_pd(velecsum,velec);
497 /* Calculate temporary vectorial force */
498 tx = _mm_mul_pd(fscal,dx33);
499 ty = _mm_mul_pd(fscal,dy33);
500 tz = _mm_mul_pd(fscal,dz33);
502 /* Update vectorial force */
503 fix3 = _mm_add_pd(fix3,tx);
504 fiy3 = _mm_add_pd(fiy3,ty);
505 fiz3 = _mm_add_pd(fiz3,tz);
507 fjx3 = _mm_add_pd(fjx3,tx);
508 fjy3 = _mm_add_pd(fjy3,ty);
509 fjz3 = _mm_add_pd(fjz3,tz);
511 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);
513 /* Inner loop uses 288 flops */
520 j_coord_offsetA = DIM*jnrA;
522 /* load j atom coordinates */
523 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
524 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
526 /* Calculate displacement vector */
527 dx11 = _mm_sub_pd(ix1,jx1);
528 dy11 = _mm_sub_pd(iy1,jy1);
529 dz11 = _mm_sub_pd(iz1,jz1);
530 dx12 = _mm_sub_pd(ix1,jx2);
531 dy12 = _mm_sub_pd(iy1,jy2);
532 dz12 = _mm_sub_pd(iz1,jz2);
533 dx13 = _mm_sub_pd(ix1,jx3);
534 dy13 = _mm_sub_pd(iy1,jy3);
535 dz13 = _mm_sub_pd(iz1,jz3);
536 dx21 = _mm_sub_pd(ix2,jx1);
537 dy21 = _mm_sub_pd(iy2,jy1);
538 dz21 = _mm_sub_pd(iz2,jz1);
539 dx22 = _mm_sub_pd(ix2,jx2);
540 dy22 = _mm_sub_pd(iy2,jy2);
541 dz22 = _mm_sub_pd(iz2,jz2);
542 dx23 = _mm_sub_pd(ix2,jx3);
543 dy23 = _mm_sub_pd(iy2,jy3);
544 dz23 = _mm_sub_pd(iz2,jz3);
545 dx31 = _mm_sub_pd(ix3,jx1);
546 dy31 = _mm_sub_pd(iy3,jy1);
547 dz31 = _mm_sub_pd(iz3,jz1);
548 dx32 = _mm_sub_pd(ix3,jx2);
549 dy32 = _mm_sub_pd(iy3,jy2);
550 dz32 = _mm_sub_pd(iz3,jz2);
551 dx33 = _mm_sub_pd(ix3,jx3);
552 dy33 = _mm_sub_pd(iy3,jy3);
553 dz33 = _mm_sub_pd(iz3,jz3);
555 /* Calculate squared distance and things based on it */
556 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
557 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
558 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
559 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
560 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
561 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
562 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
563 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
564 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
566 rinv11 = gmx_mm_invsqrt_pd(rsq11);
567 rinv12 = gmx_mm_invsqrt_pd(rsq12);
568 rinv13 = gmx_mm_invsqrt_pd(rsq13);
569 rinv21 = gmx_mm_invsqrt_pd(rsq21);
570 rinv22 = gmx_mm_invsqrt_pd(rsq22);
571 rinv23 = gmx_mm_invsqrt_pd(rsq23);
572 rinv31 = gmx_mm_invsqrt_pd(rsq31);
573 rinv32 = gmx_mm_invsqrt_pd(rsq32);
574 rinv33 = gmx_mm_invsqrt_pd(rsq33);
576 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
577 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
578 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
579 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
580 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
581 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
582 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
583 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
584 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
586 fjx1 = _mm_setzero_pd();
587 fjy1 = _mm_setzero_pd();
588 fjz1 = _mm_setzero_pd();
589 fjx2 = _mm_setzero_pd();
590 fjy2 = _mm_setzero_pd();
591 fjz2 = _mm_setzero_pd();
592 fjx3 = _mm_setzero_pd();
593 fjy3 = _mm_setzero_pd();
594 fjz3 = _mm_setzero_pd();
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 /* REACTION-FIELD ELECTROSTATICS */
601 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
602 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
606 velecsum = _mm_add_pd(velecsum,velec);
610 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
612 /* Calculate temporary vectorial force */
613 tx = _mm_mul_pd(fscal,dx11);
614 ty = _mm_mul_pd(fscal,dy11);
615 tz = _mm_mul_pd(fscal,dz11);
617 /* Update vectorial force */
618 fix1 = _mm_add_pd(fix1,tx);
619 fiy1 = _mm_add_pd(fiy1,ty);
620 fiz1 = _mm_add_pd(fiz1,tz);
622 fjx1 = _mm_add_pd(fjx1,tx);
623 fjy1 = _mm_add_pd(fjy1,ty);
624 fjz1 = _mm_add_pd(fjz1,tz);
626 /**************************
627 * CALCULATE INTERACTIONS *
628 **************************/
630 /* REACTION-FIELD ELECTROSTATICS */
631 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
632 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
636 velecsum = _mm_add_pd(velecsum,velec);
640 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
642 /* Calculate temporary vectorial force */
643 tx = _mm_mul_pd(fscal,dx12);
644 ty = _mm_mul_pd(fscal,dy12);
645 tz = _mm_mul_pd(fscal,dz12);
647 /* Update vectorial force */
648 fix1 = _mm_add_pd(fix1,tx);
649 fiy1 = _mm_add_pd(fiy1,ty);
650 fiz1 = _mm_add_pd(fiz1,tz);
652 fjx2 = _mm_add_pd(fjx2,tx);
653 fjy2 = _mm_add_pd(fjy2,ty);
654 fjz2 = _mm_add_pd(fjz2,tz);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 /* REACTION-FIELD ELECTROSTATICS */
661 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
662 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
664 /* Update potential sum for this i atom from the interaction with this j atom. */
665 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
666 velecsum = _mm_add_pd(velecsum,velec);
670 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
672 /* Calculate temporary vectorial force */
673 tx = _mm_mul_pd(fscal,dx13);
674 ty = _mm_mul_pd(fscal,dy13);
675 tz = _mm_mul_pd(fscal,dz13);
677 /* Update vectorial force */
678 fix1 = _mm_add_pd(fix1,tx);
679 fiy1 = _mm_add_pd(fiy1,ty);
680 fiz1 = _mm_add_pd(fiz1,tz);
682 fjx3 = _mm_add_pd(fjx3,tx);
683 fjy3 = _mm_add_pd(fjy3,ty);
684 fjz3 = _mm_add_pd(fjz3,tz);
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 /* REACTION-FIELD ELECTROSTATICS */
691 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
692 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
694 /* Update potential sum for this i atom from the interaction with this j atom. */
695 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
696 velecsum = _mm_add_pd(velecsum,velec);
700 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
702 /* Calculate temporary vectorial force */
703 tx = _mm_mul_pd(fscal,dx21);
704 ty = _mm_mul_pd(fscal,dy21);
705 tz = _mm_mul_pd(fscal,dz21);
707 /* Update vectorial force */
708 fix2 = _mm_add_pd(fix2,tx);
709 fiy2 = _mm_add_pd(fiy2,ty);
710 fiz2 = _mm_add_pd(fiz2,tz);
712 fjx1 = _mm_add_pd(fjx1,tx);
713 fjy1 = _mm_add_pd(fjy1,ty);
714 fjz1 = _mm_add_pd(fjz1,tz);
716 /**************************
717 * CALCULATE INTERACTIONS *
718 **************************/
720 /* REACTION-FIELD ELECTROSTATICS */
721 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
722 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
724 /* Update potential sum for this i atom from the interaction with this j atom. */
725 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
726 velecsum = _mm_add_pd(velecsum,velec);
730 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
732 /* Calculate temporary vectorial force */
733 tx = _mm_mul_pd(fscal,dx22);
734 ty = _mm_mul_pd(fscal,dy22);
735 tz = _mm_mul_pd(fscal,dz22);
737 /* Update vectorial force */
738 fix2 = _mm_add_pd(fix2,tx);
739 fiy2 = _mm_add_pd(fiy2,ty);
740 fiz2 = _mm_add_pd(fiz2,tz);
742 fjx2 = _mm_add_pd(fjx2,tx);
743 fjy2 = _mm_add_pd(fjy2,ty);
744 fjz2 = _mm_add_pd(fjz2,tz);
746 /**************************
747 * CALCULATE INTERACTIONS *
748 **************************/
750 /* REACTION-FIELD ELECTROSTATICS */
751 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
752 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
754 /* Update potential sum for this i atom from the interaction with this j atom. */
755 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
756 velecsum = _mm_add_pd(velecsum,velec);
760 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
762 /* Calculate temporary vectorial force */
763 tx = _mm_mul_pd(fscal,dx23);
764 ty = _mm_mul_pd(fscal,dy23);
765 tz = _mm_mul_pd(fscal,dz23);
767 /* Update vectorial force */
768 fix2 = _mm_add_pd(fix2,tx);
769 fiy2 = _mm_add_pd(fiy2,ty);
770 fiz2 = _mm_add_pd(fiz2,tz);
772 fjx3 = _mm_add_pd(fjx3,tx);
773 fjy3 = _mm_add_pd(fjy3,ty);
774 fjz3 = _mm_add_pd(fjz3,tz);
776 /**************************
777 * CALCULATE INTERACTIONS *
778 **************************/
780 /* REACTION-FIELD ELECTROSTATICS */
781 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
782 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
784 /* Update potential sum for this i atom from the interaction with this j atom. */
785 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
786 velecsum = _mm_add_pd(velecsum,velec);
790 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
792 /* Calculate temporary vectorial force */
793 tx = _mm_mul_pd(fscal,dx31);
794 ty = _mm_mul_pd(fscal,dy31);
795 tz = _mm_mul_pd(fscal,dz31);
797 /* Update vectorial force */
798 fix3 = _mm_add_pd(fix3,tx);
799 fiy3 = _mm_add_pd(fiy3,ty);
800 fiz3 = _mm_add_pd(fiz3,tz);
802 fjx1 = _mm_add_pd(fjx1,tx);
803 fjy1 = _mm_add_pd(fjy1,ty);
804 fjz1 = _mm_add_pd(fjz1,tz);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 /* REACTION-FIELD ELECTROSTATICS */
811 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
812 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
814 /* Update potential sum for this i atom from the interaction with this j atom. */
815 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
816 velecsum = _mm_add_pd(velecsum,velec);
820 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
822 /* Calculate temporary vectorial force */
823 tx = _mm_mul_pd(fscal,dx32);
824 ty = _mm_mul_pd(fscal,dy32);
825 tz = _mm_mul_pd(fscal,dz32);
827 /* Update vectorial force */
828 fix3 = _mm_add_pd(fix3,tx);
829 fiy3 = _mm_add_pd(fiy3,ty);
830 fiz3 = _mm_add_pd(fiz3,tz);
832 fjx2 = _mm_add_pd(fjx2,tx);
833 fjy2 = _mm_add_pd(fjy2,ty);
834 fjz2 = _mm_add_pd(fjz2,tz);
836 /**************************
837 * CALCULATE INTERACTIONS *
838 **************************/
840 /* REACTION-FIELD ELECTROSTATICS */
841 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
842 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
844 /* Update potential sum for this i atom from the interaction with this j atom. */
845 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
846 velecsum = _mm_add_pd(velecsum,velec);
850 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
852 /* Calculate temporary vectorial force */
853 tx = _mm_mul_pd(fscal,dx33);
854 ty = _mm_mul_pd(fscal,dy33);
855 tz = _mm_mul_pd(fscal,dz33);
857 /* Update vectorial force */
858 fix3 = _mm_add_pd(fix3,tx);
859 fiy3 = _mm_add_pd(fiy3,ty);
860 fiz3 = _mm_add_pd(fiz3,tz);
862 fjx3 = _mm_add_pd(fjx3,tx);
863 fjy3 = _mm_add_pd(fjy3,ty);
864 fjz3 = _mm_add_pd(fjz3,tz);
866 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
868 /* Inner loop uses 288 flops */
871 /* End of innermost loop */
873 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
874 f+i_coord_offset+DIM,fshift+i_shift_offset);
877 /* Update potential energies */
878 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
880 /* Increment number of inner iterations */
881 inneriter += j_index_end - j_index_start;
883 /* Outer loop uses 19 flops */
886 /* Increment number of outer iterations */
889 /* Update outer/inner flops */
891 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*288);
894 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse2_double
895 * Electrostatics interaction: ReactionField
896 * VdW interaction: None
897 * Geometry: Water4-Water4
898 * Calculate force/pot: Force
901 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse2_double
902 (t_nblist * gmx_restrict nlist,
903 rvec * gmx_restrict xx,
904 rvec * gmx_restrict ff,
905 t_forcerec * gmx_restrict fr,
906 t_mdatoms * gmx_restrict mdatoms,
907 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
908 t_nrnb * gmx_restrict nrnb)
910 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
911 * just 0 for non-waters.
912 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
913 * jnr indices corresponding to data put in the four positions in the SIMD register.
915 int i_shift_offset,i_coord_offset,outeriter,inneriter;
916 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
918 int j_coord_offsetA,j_coord_offsetB;
919 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
921 real *shiftvec,*fshift,*x,*f;
922 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
924 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
926 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
928 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B;
934 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
935 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
936 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
937 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
938 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
939 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
940 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
941 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
942 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
943 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
944 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
946 __m128d dummy_mask,cutoff_mask;
947 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
948 __m128d one = _mm_set1_pd(1.0);
949 __m128d two = _mm_set1_pd(2.0);
955 jindex = nlist->jindex;
957 shiftidx = nlist->shift;
959 shiftvec = fr->shift_vec[0];
960 fshift = fr->fshift[0];
961 facel = _mm_set1_pd(fr->epsfac);
962 charge = mdatoms->chargeA;
963 krf = _mm_set1_pd(fr->ic->k_rf);
964 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
965 crf = _mm_set1_pd(fr->ic->c_rf);
967 /* Setup water-specific parameters */
968 inr = nlist->iinr[0];
969 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
970 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
971 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
973 jq1 = _mm_set1_pd(charge[inr+1]);
974 jq2 = _mm_set1_pd(charge[inr+2]);
975 jq3 = _mm_set1_pd(charge[inr+3]);
976 qq11 = _mm_mul_pd(iq1,jq1);
977 qq12 = _mm_mul_pd(iq1,jq2);
978 qq13 = _mm_mul_pd(iq1,jq3);
979 qq21 = _mm_mul_pd(iq2,jq1);
980 qq22 = _mm_mul_pd(iq2,jq2);
981 qq23 = _mm_mul_pd(iq2,jq3);
982 qq31 = _mm_mul_pd(iq3,jq1);
983 qq32 = _mm_mul_pd(iq3,jq2);
984 qq33 = _mm_mul_pd(iq3,jq3);
986 /* Avoid stupid compiler warnings */
994 /* Start outer loop over neighborlists */
995 for(iidx=0; iidx<nri; iidx++)
997 /* Load shift vector for this list */
998 i_shift_offset = DIM*shiftidx[iidx];
1000 /* Load limits for loop over neighbors */
1001 j_index_start = jindex[iidx];
1002 j_index_end = jindex[iidx+1];
1004 /* Get outer coordinate index */
1006 i_coord_offset = DIM*inr;
1008 /* Load i particle coords and add shift vector */
1009 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1010 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1012 fix1 = _mm_setzero_pd();
1013 fiy1 = _mm_setzero_pd();
1014 fiz1 = _mm_setzero_pd();
1015 fix2 = _mm_setzero_pd();
1016 fiy2 = _mm_setzero_pd();
1017 fiz2 = _mm_setzero_pd();
1018 fix3 = _mm_setzero_pd();
1019 fiy3 = _mm_setzero_pd();
1020 fiz3 = _mm_setzero_pd();
1022 /* Start inner kernel loop */
1023 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1026 /* Get j neighbor index, and coordinate index */
1028 jnrB = jjnr[jidx+1];
1029 j_coord_offsetA = DIM*jnrA;
1030 j_coord_offsetB = DIM*jnrB;
1032 /* load j atom coordinates */
1033 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1034 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1036 /* Calculate displacement vector */
1037 dx11 = _mm_sub_pd(ix1,jx1);
1038 dy11 = _mm_sub_pd(iy1,jy1);
1039 dz11 = _mm_sub_pd(iz1,jz1);
1040 dx12 = _mm_sub_pd(ix1,jx2);
1041 dy12 = _mm_sub_pd(iy1,jy2);
1042 dz12 = _mm_sub_pd(iz1,jz2);
1043 dx13 = _mm_sub_pd(ix1,jx3);
1044 dy13 = _mm_sub_pd(iy1,jy3);
1045 dz13 = _mm_sub_pd(iz1,jz3);
1046 dx21 = _mm_sub_pd(ix2,jx1);
1047 dy21 = _mm_sub_pd(iy2,jy1);
1048 dz21 = _mm_sub_pd(iz2,jz1);
1049 dx22 = _mm_sub_pd(ix2,jx2);
1050 dy22 = _mm_sub_pd(iy2,jy2);
1051 dz22 = _mm_sub_pd(iz2,jz2);
1052 dx23 = _mm_sub_pd(ix2,jx3);
1053 dy23 = _mm_sub_pd(iy2,jy3);
1054 dz23 = _mm_sub_pd(iz2,jz3);
1055 dx31 = _mm_sub_pd(ix3,jx1);
1056 dy31 = _mm_sub_pd(iy3,jy1);
1057 dz31 = _mm_sub_pd(iz3,jz1);
1058 dx32 = _mm_sub_pd(ix3,jx2);
1059 dy32 = _mm_sub_pd(iy3,jy2);
1060 dz32 = _mm_sub_pd(iz3,jz2);
1061 dx33 = _mm_sub_pd(ix3,jx3);
1062 dy33 = _mm_sub_pd(iy3,jy3);
1063 dz33 = _mm_sub_pd(iz3,jz3);
1065 /* Calculate squared distance and things based on it */
1066 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1067 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1068 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1069 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1070 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1071 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1072 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1073 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1074 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1076 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1077 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1078 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1079 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1080 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1081 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1082 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1083 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1084 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1086 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1087 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1088 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1089 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1090 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1091 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1092 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1093 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1094 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1096 fjx1 = _mm_setzero_pd();
1097 fjy1 = _mm_setzero_pd();
1098 fjz1 = _mm_setzero_pd();
1099 fjx2 = _mm_setzero_pd();
1100 fjy2 = _mm_setzero_pd();
1101 fjz2 = _mm_setzero_pd();
1102 fjx3 = _mm_setzero_pd();
1103 fjy3 = _mm_setzero_pd();
1104 fjz3 = _mm_setzero_pd();
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 /* REACTION-FIELD ELECTROSTATICS */
1111 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1115 /* Calculate temporary vectorial force */
1116 tx = _mm_mul_pd(fscal,dx11);
1117 ty = _mm_mul_pd(fscal,dy11);
1118 tz = _mm_mul_pd(fscal,dz11);
1120 /* Update vectorial force */
1121 fix1 = _mm_add_pd(fix1,tx);
1122 fiy1 = _mm_add_pd(fiy1,ty);
1123 fiz1 = _mm_add_pd(fiz1,tz);
1125 fjx1 = _mm_add_pd(fjx1,tx);
1126 fjy1 = _mm_add_pd(fjy1,ty);
1127 fjz1 = _mm_add_pd(fjz1,tz);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 /* REACTION-FIELD ELECTROSTATICS */
1134 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1138 /* Calculate temporary vectorial force */
1139 tx = _mm_mul_pd(fscal,dx12);
1140 ty = _mm_mul_pd(fscal,dy12);
1141 tz = _mm_mul_pd(fscal,dz12);
1143 /* Update vectorial force */
1144 fix1 = _mm_add_pd(fix1,tx);
1145 fiy1 = _mm_add_pd(fiy1,ty);
1146 fiz1 = _mm_add_pd(fiz1,tz);
1148 fjx2 = _mm_add_pd(fjx2,tx);
1149 fjy2 = _mm_add_pd(fjy2,ty);
1150 fjz2 = _mm_add_pd(fjz2,tz);
1152 /**************************
1153 * CALCULATE INTERACTIONS *
1154 **************************/
1156 /* REACTION-FIELD ELECTROSTATICS */
1157 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1161 /* Calculate temporary vectorial force */
1162 tx = _mm_mul_pd(fscal,dx13);
1163 ty = _mm_mul_pd(fscal,dy13);
1164 tz = _mm_mul_pd(fscal,dz13);
1166 /* Update vectorial force */
1167 fix1 = _mm_add_pd(fix1,tx);
1168 fiy1 = _mm_add_pd(fiy1,ty);
1169 fiz1 = _mm_add_pd(fiz1,tz);
1171 fjx3 = _mm_add_pd(fjx3,tx);
1172 fjy3 = _mm_add_pd(fjy3,ty);
1173 fjz3 = _mm_add_pd(fjz3,tz);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 /* REACTION-FIELD ELECTROSTATICS */
1180 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1184 /* Calculate temporary vectorial force */
1185 tx = _mm_mul_pd(fscal,dx21);
1186 ty = _mm_mul_pd(fscal,dy21);
1187 tz = _mm_mul_pd(fscal,dz21);
1189 /* Update vectorial force */
1190 fix2 = _mm_add_pd(fix2,tx);
1191 fiy2 = _mm_add_pd(fiy2,ty);
1192 fiz2 = _mm_add_pd(fiz2,tz);
1194 fjx1 = _mm_add_pd(fjx1,tx);
1195 fjy1 = _mm_add_pd(fjy1,ty);
1196 fjz1 = _mm_add_pd(fjz1,tz);
1198 /**************************
1199 * CALCULATE INTERACTIONS *
1200 **************************/
1202 /* REACTION-FIELD ELECTROSTATICS */
1203 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1207 /* Calculate temporary vectorial force */
1208 tx = _mm_mul_pd(fscal,dx22);
1209 ty = _mm_mul_pd(fscal,dy22);
1210 tz = _mm_mul_pd(fscal,dz22);
1212 /* Update vectorial force */
1213 fix2 = _mm_add_pd(fix2,tx);
1214 fiy2 = _mm_add_pd(fiy2,ty);
1215 fiz2 = _mm_add_pd(fiz2,tz);
1217 fjx2 = _mm_add_pd(fjx2,tx);
1218 fjy2 = _mm_add_pd(fjy2,ty);
1219 fjz2 = _mm_add_pd(fjz2,tz);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 /* REACTION-FIELD ELECTROSTATICS */
1226 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1230 /* Calculate temporary vectorial force */
1231 tx = _mm_mul_pd(fscal,dx23);
1232 ty = _mm_mul_pd(fscal,dy23);
1233 tz = _mm_mul_pd(fscal,dz23);
1235 /* Update vectorial force */
1236 fix2 = _mm_add_pd(fix2,tx);
1237 fiy2 = _mm_add_pd(fiy2,ty);
1238 fiz2 = _mm_add_pd(fiz2,tz);
1240 fjx3 = _mm_add_pd(fjx3,tx);
1241 fjy3 = _mm_add_pd(fjy3,ty);
1242 fjz3 = _mm_add_pd(fjz3,tz);
1244 /**************************
1245 * CALCULATE INTERACTIONS *
1246 **************************/
1248 /* REACTION-FIELD ELECTROSTATICS */
1249 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1253 /* Calculate temporary vectorial force */
1254 tx = _mm_mul_pd(fscal,dx31);
1255 ty = _mm_mul_pd(fscal,dy31);
1256 tz = _mm_mul_pd(fscal,dz31);
1258 /* Update vectorial force */
1259 fix3 = _mm_add_pd(fix3,tx);
1260 fiy3 = _mm_add_pd(fiy3,ty);
1261 fiz3 = _mm_add_pd(fiz3,tz);
1263 fjx1 = _mm_add_pd(fjx1,tx);
1264 fjy1 = _mm_add_pd(fjy1,ty);
1265 fjz1 = _mm_add_pd(fjz1,tz);
1267 /**************************
1268 * CALCULATE INTERACTIONS *
1269 **************************/
1271 /* REACTION-FIELD ELECTROSTATICS */
1272 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1276 /* Calculate temporary vectorial force */
1277 tx = _mm_mul_pd(fscal,dx32);
1278 ty = _mm_mul_pd(fscal,dy32);
1279 tz = _mm_mul_pd(fscal,dz32);
1281 /* Update vectorial force */
1282 fix3 = _mm_add_pd(fix3,tx);
1283 fiy3 = _mm_add_pd(fiy3,ty);
1284 fiz3 = _mm_add_pd(fiz3,tz);
1286 fjx2 = _mm_add_pd(fjx2,tx);
1287 fjy2 = _mm_add_pd(fjy2,ty);
1288 fjz2 = _mm_add_pd(fjz2,tz);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 /* REACTION-FIELD ELECTROSTATICS */
1295 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1299 /* Calculate temporary vectorial force */
1300 tx = _mm_mul_pd(fscal,dx33);
1301 ty = _mm_mul_pd(fscal,dy33);
1302 tz = _mm_mul_pd(fscal,dz33);
1304 /* Update vectorial force */
1305 fix3 = _mm_add_pd(fix3,tx);
1306 fiy3 = _mm_add_pd(fiy3,ty);
1307 fiz3 = _mm_add_pd(fiz3,tz);
1309 fjx3 = _mm_add_pd(fjx3,tx);
1310 fjy3 = _mm_add_pd(fjy3,ty);
1311 fjz3 = _mm_add_pd(fjz3,tz);
1313 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);
1315 /* Inner loop uses 243 flops */
1318 if(jidx<j_index_end)
1322 j_coord_offsetA = DIM*jnrA;
1324 /* load j atom coordinates */
1325 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1326 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1328 /* Calculate displacement vector */
1329 dx11 = _mm_sub_pd(ix1,jx1);
1330 dy11 = _mm_sub_pd(iy1,jy1);
1331 dz11 = _mm_sub_pd(iz1,jz1);
1332 dx12 = _mm_sub_pd(ix1,jx2);
1333 dy12 = _mm_sub_pd(iy1,jy2);
1334 dz12 = _mm_sub_pd(iz1,jz2);
1335 dx13 = _mm_sub_pd(ix1,jx3);
1336 dy13 = _mm_sub_pd(iy1,jy3);
1337 dz13 = _mm_sub_pd(iz1,jz3);
1338 dx21 = _mm_sub_pd(ix2,jx1);
1339 dy21 = _mm_sub_pd(iy2,jy1);
1340 dz21 = _mm_sub_pd(iz2,jz1);
1341 dx22 = _mm_sub_pd(ix2,jx2);
1342 dy22 = _mm_sub_pd(iy2,jy2);
1343 dz22 = _mm_sub_pd(iz2,jz2);
1344 dx23 = _mm_sub_pd(ix2,jx3);
1345 dy23 = _mm_sub_pd(iy2,jy3);
1346 dz23 = _mm_sub_pd(iz2,jz3);
1347 dx31 = _mm_sub_pd(ix3,jx1);
1348 dy31 = _mm_sub_pd(iy3,jy1);
1349 dz31 = _mm_sub_pd(iz3,jz1);
1350 dx32 = _mm_sub_pd(ix3,jx2);
1351 dy32 = _mm_sub_pd(iy3,jy2);
1352 dz32 = _mm_sub_pd(iz3,jz2);
1353 dx33 = _mm_sub_pd(ix3,jx3);
1354 dy33 = _mm_sub_pd(iy3,jy3);
1355 dz33 = _mm_sub_pd(iz3,jz3);
1357 /* Calculate squared distance and things based on it */
1358 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1359 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1360 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1361 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1362 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1363 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1364 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1365 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1366 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1368 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1369 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1370 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1371 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1372 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1373 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1374 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1375 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1376 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1378 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1379 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1380 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1381 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1382 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1383 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1384 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1385 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1386 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1388 fjx1 = _mm_setzero_pd();
1389 fjy1 = _mm_setzero_pd();
1390 fjz1 = _mm_setzero_pd();
1391 fjx2 = _mm_setzero_pd();
1392 fjy2 = _mm_setzero_pd();
1393 fjz2 = _mm_setzero_pd();
1394 fjx3 = _mm_setzero_pd();
1395 fjy3 = _mm_setzero_pd();
1396 fjz3 = _mm_setzero_pd();
1398 /**************************
1399 * CALCULATE INTERACTIONS *
1400 **************************/
1402 /* REACTION-FIELD ELECTROSTATICS */
1403 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1407 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1409 /* Calculate temporary vectorial force */
1410 tx = _mm_mul_pd(fscal,dx11);
1411 ty = _mm_mul_pd(fscal,dy11);
1412 tz = _mm_mul_pd(fscal,dz11);
1414 /* Update vectorial force */
1415 fix1 = _mm_add_pd(fix1,tx);
1416 fiy1 = _mm_add_pd(fiy1,ty);
1417 fiz1 = _mm_add_pd(fiz1,tz);
1419 fjx1 = _mm_add_pd(fjx1,tx);
1420 fjy1 = _mm_add_pd(fjy1,ty);
1421 fjz1 = _mm_add_pd(fjz1,tz);
1423 /**************************
1424 * CALCULATE INTERACTIONS *
1425 **************************/
1427 /* REACTION-FIELD ELECTROSTATICS */
1428 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1432 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1434 /* Calculate temporary vectorial force */
1435 tx = _mm_mul_pd(fscal,dx12);
1436 ty = _mm_mul_pd(fscal,dy12);
1437 tz = _mm_mul_pd(fscal,dz12);
1439 /* Update vectorial force */
1440 fix1 = _mm_add_pd(fix1,tx);
1441 fiy1 = _mm_add_pd(fiy1,ty);
1442 fiz1 = _mm_add_pd(fiz1,tz);
1444 fjx2 = _mm_add_pd(fjx2,tx);
1445 fjy2 = _mm_add_pd(fjy2,ty);
1446 fjz2 = _mm_add_pd(fjz2,tz);
1448 /**************************
1449 * CALCULATE INTERACTIONS *
1450 **************************/
1452 /* REACTION-FIELD ELECTROSTATICS */
1453 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1457 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1459 /* Calculate temporary vectorial force */
1460 tx = _mm_mul_pd(fscal,dx13);
1461 ty = _mm_mul_pd(fscal,dy13);
1462 tz = _mm_mul_pd(fscal,dz13);
1464 /* Update vectorial force */
1465 fix1 = _mm_add_pd(fix1,tx);
1466 fiy1 = _mm_add_pd(fiy1,ty);
1467 fiz1 = _mm_add_pd(fiz1,tz);
1469 fjx3 = _mm_add_pd(fjx3,tx);
1470 fjy3 = _mm_add_pd(fjy3,ty);
1471 fjz3 = _mm_add_pd(fjz3,tz);
1473 /**************************
1474 * CALCULATE INTERACTIONS *
1475 **************************/
1477 /* REACTION-FIELD ELECTROSTATICS */
1478 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1482 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1484 /* Calculate temporary vectorial force */
1485 tx = _mm_mul_pd(fscal,dx21);
1486 ty = _mm_mul_pd(fscal,dy21);
1487 tz = _mm_mul_pd(fscal,dz21);
1489 /* Update vectorial force */
1490 fix2 = _mm_add_pd(fix2,tx);
1491 fiy2 = _mm_add_pd(fiy2,ty);
1492 fiz2 = _mm_add_pd(fiz2,tz);
1494 fjx1 = _mm_add_pd(fjx1,tx);
1495 fjy1 = _mm_add_pd(fjy1,ty);
1496 fjz1 = _mm_add_pd(fjz1,tz);
1498 /**************************
1499 * CALCULATE INTERACTIONS *
1500 **************************/
1502 /* REACTION-FIELD ELECTROSTATICS */
1503 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1507 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1509 /* Calculate temporary vectorial force */
1510 tx = _mm_mul_pd(fscal,dx22);
1511 ty = _mm_mul_pd(fscal,dy22);
1512 tz = _mm_mul_pd(fscal,dz22);
1514 /* Update vectorial force */
1515 fix2 = _mm_add_pd(fix2,tx);
1516 fiy2 = _mm_add_pd(fiy2,ty);
1517 fiz2 = _mm_add_pd(fiz2,tz);
1519 fjx2 = _mm_add_pd(fjx2,tx);
1520 fjy2 = _mm_add_pd(fjy2,ty);
1521 fjz2 = _mm_add_pd(fjz2,tz);
1523 /**************************
1524 * CALCULATE INTERACTIONS *
1525 **************************/
1527 /* REACTION-FIELD ELECTROSTATICS */
1528 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1532 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1534 /* Calculate temporary vectorial force */
1535 tx = _mm_mul_pd(fscal,dx23);
1536 ty = _mm_mul_pd(fscal,dy23);
1537 tz = _mm_mul_pd(fscal,dz23);
1539 /* Update vectorial force */
1540 fix2 = _mm_add_pd(fix2,tx);
1541 fiy2 = _mm_add_pd(fiy2,ty);
1542 fiz2 = _mm_add_pd(fiz2,tz);
1544 fjx3 = _mm_add_pd(fjx3,tx);
1545 fjy3 = _mm_add_pd(fjy3,ty);
1546 fjz3 = _mm_add_pd(fjz3,tz);
1548 /**************************
1549 * CALCULATE INTERACTIONS *
1550 **************************/
1552 /* REACTION-FIELD ELECTROSTATICS */
1553 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1557 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1559 /* Calculate temporary vectorial force */
1560 tx = _mm_mul_pd(fscal,dx31);
1561 ty = _mm_mul_pd(fscal,dy31);
1562 tz = _mm_mul_pd(fscal,dz31);
1564 /* Update vectorial force */
1565 fix3 = _mm_add_pd(fix3,tx);
1566 fiy3 = _mm_add_pd(fiy3,ty);
1567 fiz3 = _mm_add_pd(fiz3,tz);
1569 fjx1 = _mm_add_pd(fjx1,tx);
1570 fjy1 = _mm_add_pd(fjy1,ty);
1571 fjz1 = _mm_add_pd(fjz1,tz);
1573 /**************************
1574 * CALCULATE INTERACTIONS *
1575 **************************/
1577 /* REACTION-FIELD ELECTROSTATICS */
1578 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1582 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1584 /* Calculate temporary vectorial force */
1585 tx = _mm_mul_pd(fscal,dx32);
1586 ty = _mm_mul_pd(fscal,dy32);
1587 tz = _mm_mul_pd(fscal,dz32);
1589 /* Update vectorial force */
1590 fix3 = _mm_add_pd(fix3,tx);
1591 fiy3 = _mm_add_pd(fiy3,ty);
1592 fiz3 = _mm_add_pd(fiz3,tz);
1594 fjx2 = _mm_add_pd(fjx2,tx);
1595 fjy2 = _mm_add_pd(fjy2,ty);
1596 fjz2 = _mm_add_pd(fjz2,tz);
1598 /**************************
1599 * CALCULATE INTERACTIONS *
1600 **************************/
1602 /* REACTION-FIELD ELECTROSTATICS */
1603 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1607 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1609 /* Calculate temporary vectorial force */
1610 tx = _mm_mul_pd(fscal,dx33);
1611 ty = _mm_mul_pd(fscal,dy33);
1612 tz = _mm_mul_pd(fscal,dz33);
1614 /* Update vectorial force */
1615 fix3 = _mm_add_pd(fix3,tx);
1616 fiy3 = _mm_add_pd(fiy3,ty);
1617 fiz3 = _mm_add_pd(fiz3,tz);
1619 fjx3 = _mm_add_pd(fjx3,tx);
1620 fjy3 = _mm_add_pd(fjy3,ty);
1621 fjz3 = _mm_add_pd(fjz3,tz);
1623 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1625 /* Inner loop uses 243 flops */
1628 /* End of innermost loop */
1630 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1631 f+i_coord_offset+DIM,fshift+i_shift_offset);
1633 /* Increment number of inner iterations */
1634 inneriter += j_index_end - j_index_start;
1636 /* Outer loop uses 18 flops */
1639 /* Increment number of outer iterations */
1642 /* Update outer/inner flops */
1644 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);