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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse4_1_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
86 int vdwjidx1A,vdwjidx1B;
87 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
88 int vdwjidx2A,vdwjidx2B;
89 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
90 int vdwjidx3A,vdwjidx3B;
91 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
92 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
93 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
94 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
95 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
96 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
97 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
98 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
99 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
100 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_pd(fr->ic->k_rf);
121 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm_set1_pd(fr->ic->c_rf);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
127 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
128 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
130 jq1 = _mm_set1_pd(charge[inr+1]);
131 jq2 = _mm_set1_pd(charge[inr+2]);
132 jq3 = _mm_set1_pd(charge[inr+3]);
133 qq11 = _mm_mul_pd(iq1,jq1);
134 qq12 = _mm_mul_pd(iq1,jq2);
135 qq13 = _mm_mul_pd(iq1,jq3);
136 qq21 = _mm_mul_pd(iq2,jq1);
137 qq22 = _mm_mul_pd(iq2,jq2);
138 qq23 = _mm_mul_pd(iq2,jq3);
139 qq31 = _mm_mul_pd(iq3,jq1);
140 qq32 = _mm_mul_pd(iq3,jq2);
141 qq33 = _mm_mul_pd(iq3,jq3);
143 /* 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+DIM,
167 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
169 fix1 = _mm_setzero_pd();
170 fiy1 = _mm_setzero_pd();
171 fiz1 = _mm_setzero_pd();
172 fix2 = _mm_setzero_pd();
173 fiy2 = _mm_setzero_pd();
174 fiz2 = _mm_setzero_pd();
175 fix3 = _mm_setzero_pd();
176 fiy3 = _mm_setzero_pd();
177 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
194 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
196 /* Calculate displacement vector */
197 dx11 = _mm_sub_pd(ix1,jx1);
198 dy11 = _mm_sub_pd(iy1,jy1);
199 dz11 = _mm_sub_pd(iz1,jz1);
200 dx12 = _mm_sub_pd(ix1,jx2);
201 dy12 = _mm_sub_pd(iy1,jy2);
202 dz12 = _mm_sub_pd(iz1,jz2);
203 dx13 = _mm_sub_pd(ix1,jx3);
204 dy13 = _mm_sub_pd(iy1,jy3);
205 dz13 = _mm_sub_pd(iz1,jz3);
206 dx21 = _mm_sub_pd(ix2,jx1);
207 dy21 = _mm_sub_pd(iy2,jy1);
208 dz21 = _mm_sub_pd(iz2,jz1);
209 dx22 = _mm_sub_pd(ix2,jx2);
210 dy22 = _mm_sub_pd(iy2,jy2);
211 dz22 = _mm_sub_pd(iz2,jz2);
212 dx23 = _mm_sub_pd(ix2,jx3);
213 dy23 = _mm_sub_pd(iy2,jy3);
214 dz23 = _mm_sub_pd(iz2,jz3);
215 dx31 = _mm_sub_pd(ix3,jx1);
216 dy31 = _mm_sub_pd(iy3,jy1);
217 dz31 = _mm_sub_pd(iz3,jz1);
218 dx32 = _mm_sub_pd(ix3,jx2);
219 dy32 = _mm_sub_pd(iy3,jy2);
220 dz32 = _mm_sub_pd(iz3,jz2);
221 dx33 = _mm_sub_pd(ix3,jx3);
222 dy33 = _mm_sub_pd(iy3,jy3);
223 dz33 = _mm_sub_pd(iz3,jz3);
225 /* Calculate squared distance and things based on it */
226 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
227 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
228 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
229 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
230 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
231 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
232 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
233 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
234 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
236 rinv11 = gmx_mm_invsqrt_pd(rsq11);
237 rinv12 = gmx_mm_invsqrt_pd(rsq12);
238 rinv13 = gmx_mm_invsqrt_pd(rsq13);
239 rinv21 = gmx_mm_invsqrt_pd(rsq21);
240 rinv22 = gmx_mm_invsqrt_pd(rsq22);
241 rinv23 = gmx_mm_invsqrt_pd(rsq23);
242 rinv31 = gmx_mm_invsqrt_pd(rsq31);
243 rinv32 = gmx_mm_invsqrt_pd(rsq32);
244 rinv33 = gmx_mm_invsqrt_pd(rsq33);
246 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
247 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
248 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
249 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
250 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
251 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
252 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
253 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
254 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
256 fjx1 = _mm_setzero_pd();
257 fjy1 = _mm_setzero_pd();
258 fjz1 = _mm_setzero_pd();
259 fjx2 = _mm_setzero_pd();
260 fjy2 = _mm_setzero_pd();
261 fjz2 = _mm_setzero_pd();
262 fjx3 = _mm_setzero_pd();
263 fjy3 = _mm_setzero_pd();
264 fjz3 = _mm_setzero_pd();
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* REACTION-FIELD ELECTROSTATICS */
271 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
272 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),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,dx11);
281 ty = _mm_mul_pd(fscal,dy11);
282 tz = _mm_mul_pd(fscal,dz11);
284 /* Update vectorial force */
285 fix1 = _mm_add_pd(fix1,tx);
286 fiy1 = _mm_add_pd(fiy1,ty);
287 fiz1 = _mm_add_pd(fiz1,tz);
289 fjx1 = _mm_add_pd(fjx1,tx);
290 fjy1 = _mm_add_pd(fjy1,ty);
291 fjz1 = _mm_add_pd(fjz1,tz);
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 /* REACTION-FIELD ELECTROSTATICS */
298 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
299 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),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,dx12);
308 ty = _mm_mul_pd(fscal,dy12);
309 tz = _mm_mul_pd(fscal,dz12);
311 /* Update vectorial force */
312 fix1 = _mm_add_pd(fix1,tx);
313 fiy1 = _mm_add_pd(fiy1,ty);
314 fiz1 = _mm_add_pd(fiz1,tz);
316 fjx2 = _mm_add_pd(fjx2,tx);
317 fjy2 = _mm_add_pd(fjy2,ty);
318 fjz2 = _mm_add_pd(fjz2,tz);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 /* REACTION-FIELD ELECTROSTATICS */
325 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
326 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),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,dx13);
335 ty = _mm_mul_pd(fscal,dy13);
336 tz = _mm_mul_pd(fscal,dz13);
338 /* Update vectorial force */
339 fix1 = _mm_add_pd(fix1,tx);
340 fiy1 = _mm_add_pd(fiy1,ty);
341 fiz1 = _mm_add_pd(fiz1,tz);
343 fjx3 = _mm_add_pd(fjx3,tx);
344 fjy3 = _mm_add_pd(fjy3,ty);
345 fjz3 = _mm_add_pd(fjz3,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
353 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),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,dx21);
362 ty = _mm_mul_pd(fscal,dy21);
363 tz = _mm_mul_pd(fscal,dz21);
365 /* Update vectorial force */
366 fix2 = _mm_add_pd(fix2,tx);
367 fiy2 = _mm_add_pd(fiy2,ty);
368 fiz2 = _mm_add_pd(fiz2,tz);
370 fjx1 = _mm_add_pd(fjx1,tx);
371 fjy1 = _mm_add_pd(fjy1,ty);
372 fjz1 = _mm_add_pd(fjz1,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 /* REACTION-FIELD ELECTROSTATICS */
379 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
380 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),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,dx22);
389 ty = _mm_mul_pd(fscal,dy22);
390 tz = _mm_mul_pd(fscal,dz22);
392 /* Update vectorial force */
393 fix2 = _mm_add_pd(fix2,tx);
394 fiy2 = _mm_add_pd(fiy2,ty);
395 fiz2 = _mm_add_pd(fiz2,tz);
397 fjx2 = _mm_add_pd(fjx2,tx);
398 fjy2 = _mm_add_pd(fjy2,ty);
399 fjz2 = _mm_add_pd(fjz2,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
407 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),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,dx23);
416 ty = _mm_mul_pd(fscal,dy23);
417 tz = _mm_mul_pd(fscal,dz23);
419 /* Update vectorial force */
420 fix2 = _mm_add_pd(fix2,tx);
421 fiy2 = _mm_add_pd(fiy2,ty);
422 fiz2 = _mm_add_pd(fiz2,tz);
424 fjx3 = _mm_add_pd(fjx3,tx);
425 fjy3 = _mm_add_pd(fjy3,ty);
426 fjz3 = _mm_add_pd(fjz3,tz);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* REACTION-FIELD ELECTROSTATICS */
433 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
434 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),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,dx31);
443 ty = _mm_mul_pd(fscal,dy31);
444 tz = _mm_mul_pd(fscal,dz31);
446 /* Update vectorial force */
447 fix3 = _mm_add_pd(fix3,tx);
448 fiy3 = _mm_add_pd(fiy3,ty);
449 fiz3 = _mm_add_pd(fiz3,tz);
451 fjx1 = _mm_add_pd(fjx1,tx);
452 fjy1 = _mm_add_pd(fjy1,ty);
453 fjz1 = _mm_add_pd(fjz1,tz);
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 /* REACTION-FIELD ELECTROSTATICS */
460 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
461 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),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,dx32);
470 ty = _mm_mul_pd(fscal,dy32);
471 tz = _mm_mul_pd(fscal,dz32);
473 /* Update vectorial force */
474 fix3 = _mm_add_pd(fix3,tx);
475 fiy3 = _mm_add_pd(fiy3,ty);
476 fiz3 = _mm_add_pd(fiz3,tz);
478 fjx2 = _mm_add_pd(fjx2,tx);
479 fjy2 = _mm_add_pd(fjy2,ty);
480 fjz2 = _mm_add_pd(fjz2,tz);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 /* REACTION-FIELD ELECTROSTATICS */
487 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
488 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),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,dx33);
497 ty = _mm_mul_pd(fscal,dy33);
498 tz = _mm_mul_pd(fscal,dz33);
500 /* Update vectorial force */
501 fix3 = _mm_add_pd(fix3,tx);
502 fiy3 = _mm_add_pd(fiy3,ty);
503 fiz3 = _mm_add_pd(fiz3,tz);
505 fjx3 = _mm_add_pd(fjx3,tx);
506 fjy3 = _mm_add_pd(fjy3,ty);
507 fjz3 = _mm_add_pd(fjz3,tz);
509 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);
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+DIM,
522 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
524 /* Calculate displacement vector */
525 dx11 = _mm_sub_pd(ix1,jx1);
526 dy11 = _mm_sub_pd(iy1,jy1);
527 dz11 = _mm_sub_pd(iz1,jz1);
528 dx12 = _mm_sub_pd(ix1,jx2);
529 dy12 = _mm_sub_pd(iy1,jy2);
530 dz12 = _mm_sub_pd(iz1,jz2);
531 dx13 = _mm_sub_pd(ix1,jx3);
532 dy13 = _mm_sub_pd(iy1,jy3);
533 dz13 = _mm_sub_pd(iz1,jz3);
534 dx21 = _mm_sub_pd(ix2,jx1);
535 dy21 = _mm_sub_pd(iy2,jy1);
536 dz21 = _mm_sub_pd(iz2,jz1);
537 dx22 = _mm_sub_pd(ix2,jx2);
538 dy22 = _mm_sub_pd(iy2,jy2);
539 dz22 = _mm_sub_pd(iz2,jz2);
540 dx23 = _mm_sub_pd(ix2,jx3);
541 dy23 = _mm_sub_pd(iy2,jy3);
542 dz23 = _mm_sub_pd(iz2,jz3);
543 dx31 = _mm_sub_pd(ix3,jx1);
544 dy31 = _mm_sub_pd(iy3,jy1);
545 dz31 = _mm_sub_pd(iz3,jz1);
546 dx32 = _mm_sub_pd(ix3,jx2);
547 dy32 = _mm_sub_pd(iy3,jy2);
548 dz32 = _mm_sub_pd(iz3,jz2);
549 dx33 = _mm_sub_pd(ix3,jx3);
550 dy33 = _mm_sub_pd(iy3,jy3);
551 dz33 = _mm_sub_pd(iz3,jz3);
553 /* Calculate squared distance and things based on it */
554 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
555 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
556 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
557 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
558 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
559 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
560 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
561 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
562 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
564 rinv11 = gmx_mm_invsqrt_pd(rsq11);
565 rinv12 = gmx_mm_invsqrt_pd(rsq12);
566 rinv13 = gmx_mm_invsqrt_pd(rsq13);
567 rinv21 = gmx_mm_invsqrt_pd(rsq21);
568 rinv22 = gmx_mm_invsqrt_pd(rsq22);
569 rinv23 = gmx_mm_invsqrt_pd(rsq23);
570 rinv31 = gmx_mm_invsqrt_pd(rsq31);
571 rinv32 = gmx_mm_invsqrt_pd(rsq32);
572 rinv33 = gmx_mm_invsqrt_pd(rsq33);
574 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
575 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
576 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
577 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
578 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
579 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
580 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
581 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
582 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
584 fjx1 = _mm_setzero_pd();
585 fjy1 = _mm_setzero_pd();
586 fjz1 = _mm_setzero_pd();
587 fjx2 = _mm_setzero_pd();
588 fjy2 = _mm_setzero_pd();
589 fjz2 = _mm_setzero_pd();
590 fjx3 = _mm_setzero_pd();
591 fjy3 = _mm_setzero_pd();
592 fjz3 = _mm_setzero_pd();
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 /* REACTION-FIELD ELECTROSTATICS */
599 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
600 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),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,dx11);
612 ty = _mm_mul_pd(fscal,dy11);
613 tz = _mm_mul_pd(fscal,dz11);
615 /* Update vectorial force */
616 fix1 = _mm_add_pd(fix1,tx);
617 fiy1 = _mm_add_pd(fiy1,ty);
618 fiz1 = _mm_add_pd(fiz1,tz);
620 fjx1 = _mm_add_pd(fjx1,tx);
621 fjy1 = _mm_add_pd(fjy1,ty);
622 fjz1 = _mm_add_pd(fjz1,tz);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 /* REACTION-FIELD ELECTROSTATICS */
629 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
630 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),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,dx12);
642 ty = _mm_mul_pd(fscal,dy12);
643 tz = _mm_mul_pd(fscal,dz12);
645 /* Update vectorial force */
646 fix1 = _mm_add_pd(fix1,tx);
647 fiy1 = _mm_add_pd(fiy1,ty);
648 fiz1 = _mm_add_pd(fiz1,tz);
650 fjx2 = _mm_add_pd(fjx2,tx);
651 fjy2 = _mm_add_pd(fjy2,ty);
652 fjz2 = _mm_add_pd(fjz2,tz);
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 /* REACTION-FIELD ELECTROSTATICS */
659 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
660 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),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,dx13);
672 ty = _mm_mul_pd(fscal,dy13);
673 tz = _mm_mul_pd(fscal,dz13);
675 /* Update vectorial force */
676 fix1 = _mm_add_pd(fix1,tx);
677 fiy1 = _mm_add_pd(fiy1,ty);
678 fiz1 = _mm_add_pd(fiz1,tz);
680 fjx3 = _mm_add_pd(fjx3,tx);
681 fjy3 = _mm_add_pd(fjy3,ty);
682 fjz3 = _mm_add_pd(fjz3,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 /* REACTION-FIELD ELECTROSTATICS */
689 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
690 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),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,dx21);
702 ty = _mm_mul_pd(fscal,dy21);
703 tz = _mm_mul_pd(fscal,dz21);
705 /* Update vectorial force */
706 fix2 = _mm_add_pd(fix2,tx);
707 fiy2 = _mm_add_pd(fiy2,ty);
708 fiz2 = _mm_add_pd(fiz2,tz);
710 fjx1 = _mm_add_pd(fjx1,tx);
711 fjy1 = _mm_add_pd(fjy1,ty);
712 fjz1 = _mm_add_pd(fjz1,tz);
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 /* REACTION-FIELD ELECTROSTATICS */
719 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
720 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),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,dx22);
732 ty = _mm_mul_pd(fscal,dy22);
733 tz = _mm_mul_pd(fscal,dz22);
735 /* Update vectorial force */
736 fix2 = _mm_add_pd(fix2,tx);
737 fiy2 = _mm_add_pd(fiy2,ty);
738 fiz2 = _mm_add_pd(fiz2,tz);
740 fjx2 = _mm_add_pd(fjx2,tx);
741 fjy2 = _mm_add_pd(fjy2,ty);
742 fjz2 = _mm_add_pd(fjz2,tz);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 /* REACTION-FIELD ELECTROSTATICS */
749 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
750 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),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,dx23);
762 ty = _mm_mul_pd(fscal,dy23);
763 tz = _mm_mul_pd(fscal,dz23);
765 /* Update vectorial force */
766 fix2 = _mm_add_pd(fix2,tx);
767 fiy2 = _mm_add_pd(fiy2,ty);
768 fiz2 = _mm_add_pd(fiz2,tz);
770 fjx3 = _mm_add_pd(fjx3,tx);
771 fjy3 = _mm_add_pd(fjy3,ty);
772 fjz3 = _mm_add_pd(fjz3,tz);
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 /* REACTION-FIELD ELECTROSTATICS */
779 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
780 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),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,dx31);
792 ty = _mm_mul_pd(fscal,dy31);
793 tz = _mm_mul_pd(fscal,dz31);
795 /* Update vectorial force */
796 fix3 = _mm_add_pd(fix3,tx);
797 fiy3 = _mm_add_pd(fiy3,ty);
798 fiz3 = _mm_add_pd(fiz3,tz);
800 fjx1 = _mm_add_pd(fjx1,tx);
801 fjy1 = _mm_add_pd(fjy1,ty);
802 fjz1 = _mm_add_pd(fjz1,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* REACTION-FIELD ELECTROSTATICS */
809 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
810 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),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,dx32);
822 ty = _mm_mul_pd(fscal,dy32);
823 tz = _mm_mul_pd(fscal,dz32);
825 /* Update vectorial force */
826 fix3 = _mm_add_pd(fix3,tx);
827 fiy3 = _mm_add_pd(fiy3,ty);
828 fiz3 = _mm_add_pd(fiz3,tz);
830 fjx2 = _mm_add_pd(fjx2,tx);
831 fjy2 = _mm_add_pd(fjy2,ty);
832 fjz2 = _mm_add_pd(fjz2,tz);
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 /* REACTION-FIELD ELECTROSTATICS */
839 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
840 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),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,dx33);
852 ty = _mm_mul_pd(fscal,dy33);
853 tz = _mm_mul_pd(fscal,dz33);
855 /* Update vectorial force */
856 fix3 = _mm_add_pd(fix3,tx);
857 fiy3 = _mm_add_pd(fiy3,ty);
858 fiz3 = _mm_add_pd(fiz3,tz);
860 fjx3 = _mm_add_pd(fjx3,tx);
861 fjy3 = _mm_add_pd(fjy3,ty);
862 fjz3 = _mm_add_pd(fjz3,tz);
864 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
866 /* Inner loop uses 288 flops */
869 /* End of innermost loop */
871 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
872 f+i_coord_offset+DIM,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_W4W4_VF,outeriter*19 + inneriter*288);
892 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse4_1_double
893 * Electrostatics interaction: ReactionField
894 * VdW interaction: None
895 * Geometry: Water4-Water4
896 * Calculate force/pot: Force
899 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse4_1_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
924 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
926 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
927 int vdwjidx1A,vdwjidx1B;
928 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
929 int vdwjidx2A,vdwjidx2B;
930 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
931 int vdwjidx3A,vdwjidx3B;
932 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
933 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
934 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
935 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
936 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
937 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
938 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
939 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
940 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
941 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
968 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
969 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
971 jq1 = _mm_set1_pd(charge[inr+1]);
972 jq2 = _mm_set1_pd(charge[inr+2]);
973 jq3 = _mm_set1_pd(charge[inr+3]);
974 qq11 = _mm_mul_pd(iq1,jq1);
975 qq12 = _mm_mul_pd(iq1,jq2);
976 qq13 = _mm_mul_pd(iq1,jq3);
977 qq21 = _mm_mul_pd(iq2,jq1);
978 qq22 = _mm_mul_pd(iq2,jq2);
979 qq23 = _mm_mul_pd(iq2,jq3);
980 qq31 = _mm_mul_pd(iq3,jq1);
981 qq32 = _mm_mul_pd(iq3,jq2);
982 qq33 = _mm_mul_pd(iq3,jq3);
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+DIM,
1008 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1010 fix1 = _mm_setzero_pd();
1011 fiy1 = _mm_setzero_pd();
1012 fiz1 = _mm_setzero_pd();
1013 fix2 = _mm_setzero_pd();
1014 fiy2 = _mm_setzero_pd();
1015 fiz2 = _mm_setzero_pd();
1016 fix3 = _mm_setzero_pd();
1017 fiy3 = _mm_setzero_pd();
1018 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
1032 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1034 /* Calculate displacement vector */
1035 dx11 = _mm_sub_pd(ix1,jx1);
1036 dy11 = _mm_sub_pd(iy1,jy1);
1037 dz11 = _mm_sub_pd(iz1,jz1);
1038 dx12 = _mm_sub_pd(ix1,jx2);
1039 dy12 = _mm_sub_pd(iy1,jy2);
1040 dz12 = _mm_sub_pd(iz1,jz2);
1041 dx13 = _mm_sub_pd(ix1,jx3);
1042 dy13 = _mm_sub_pd(iy1,jy3);
1043 dz13 = _mm_sub_pd(iz1,jz3);
1044 dx21 = _mm_sub_pd(ix2,jx1);
1045 dy21 = _mm_sub_pd(iy2,jy1);
1046 dz21 = _mm_sub_pd(iz2,jz1);
1047 dx22 = _mm_sub_pd(ix2,jx2);
1048 dy22 = _mm_sub_pd(iy2,jy2);
1049 dz22 = _mm_sub_pd(iz2,jz2);
1050 dx23 = _mm_sub_pd(ix2,jx3);
1051 dy23 = _mm_sub_pd(iy2,jy3);
1052 dz23 = _mm_sub_pd(iz2,jz3);
1053 dx31 = _mm_sub_pd(ix3,jx1);
1054 dy31 = _mm_sub_pd(iy3,jy1);
1055 dz31 = _mm_sub_pd(iz3,jz1);
1056 dx32 = _mm_sub_pd(ix3,jx2);
1057 dy32 = _mm_sub_pd(iy3,jy2);
1058 dz32 = _mm_sub_pd(iz3,jz2);
1059 dx33 = _mm_sub_pd(ix3,jx3);
1060 dy33 = _mm_sub_pd(iy3,jy3);
1061 dz33 = _mm_sub_pd(iz3,jz3);
1063 /* Calculate squared distance and things based on it */
1064 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1065 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1066 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1067 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1068 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1069 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1070 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1071 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1072 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1074 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1075 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1076 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1077 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1078 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1079 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1080 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1081 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1082 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1084 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1085 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1086 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1087 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1088 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1089 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1090 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1091 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1092 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1094 fjx1 = _mm_setzero_pd();
1095 fjy1 = _mm_setzero_pd();
1096 fjz1 = _mm_setzero_pd();
1097 fjx2 = _mm_setzero_pd();
1098 fjy2 = _mm_setzero_pd();
1099 fjz2 = _mm_setzero_pd();
1100 fjx3 = _mm_setzero_pd();
1101 fjy3 = _mm_setzero_pd();
1102 fjz3 = _mm_setzero_pd();
1104 /**************************
1105 * CALCULATE INTERACTIONS *
1106 **************************/
1108 /* REACTION-FIELD ELECTROSTATICS */
1109 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1113 /* Calculate temporary vectorial force */
1114 tx = _mm_mul_pd(fscal,dx11);
1115 ty = _mm_mul_pd(fscal,dy11);
1116 tz = _mm_mul_pd(fscal,dz11);
1118 /* Update vectorial force */
1119 fix1 = _mm_add_pd(fix1,tx);
1120 fiy1 = _mm_add_pd(fiy1,ty);
1121 fiz1 = _mm_add_pd(fiz1,tz);
1123 fjx1 = _mm_add_pd(fjx1,tx);
1124 fjy1 = _mm_add_pd(fjy1,ty);
1125 fjz1 = _mm_add_pd(fjz1,tz);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* REACTION-FIELD ELECTROSTATICS */
1132 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1136 /* Calculate temporary vectorial force */
1137 tx = _mm_mul_pd(fscal,dx12);
1138 ty = _mm_mul_pd(fscal,dy12);
1139 tz = _mm_mul_pd(fscal,dz12);
1141 /* Update vectorial force */
1142 fix1 = _mm_add_pd(fix1,tx);
1143 fiy1 = _mm_add_pd(fiy1,ty);
1144 fiz1 = _mm_add_pd(fiz1,tz);
1146 fjx2 = _mm_add_pd(fjx2,tx);
1147 fjy2 = _mm_add_pd(fjy2,ty);
1148 fjz2 = _mm_add_pd(fjz2,tz);
1150 /**************************
1151 * CALCULATE INTERACTIONS *
1152 **************************/
1154 /* REACTION-FIELD ELECTROSTATICS */
1155 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1159 /* Calculate temporary vectorial force */
1160 tx = _mm_mul_pd(fscal,dx13);
1161 ty = _mm_mul_pd(fscal,dy13);
1162 tz = _mm_mul_pd(fscal,dz13);
1164 /* Update vectorial force */
1165 fix1 = _mm_add_pd(fix1,tx);
1166 fiy1 = _mm_add_pd(fiy1,ty);
1167 fiz1 = _mm_add_pd(fiz1,tz);
1169 fjx3 = _mm_add_pd(fjx3,tx);
1170 fjy3 = _mm_add_pd(fjy3,ty);
1171 fjz3 = _mm_add_pd(fjz3,tz);
1173 /**************************
1174 * CALCULATE INTERACTIONS *
1175 **************************/
1177 /* REACTION-FIELD ELECTROSTATICS */
1178 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1182 /* Calculate temporary vectorial force */
1183 tx = _mm_mul_pd(fscal,dx21);
1184 ty = _mm_mul_pd(fscal,dy21);
1185 tz = _mm_mul_pd(fscal,dz21);
1187 /* Update vectorial force */
1188 fix2 = _mm_add_pd(fix2,tx);
1189 fiy2 = _mm_add_pd(fiy2,ty);
1190 fiz2 = _mm_add_pd(fiz2,tz);
1192 fjx1 = _mm_add_pd(fjx1,tx);
1193 fjy1 = _mm_add_pd(fjy1,ty);
1194 fjz1 = _mm_add_pd(fjz1,tz);
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 /* REACTION-FIELD ELECTROSTATICS */
1201 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1205 /* Calculate temporary vectorial force */
1206 tx = _mm_mul_pd(fscal,dx22);
1207 ty = _mm_mul_pd(fscal,dy22);
1208 tz = _mm_mul_pd(fscal,dz22);
1210 /* Update vectorial force */
1211 fix2 = _mm_add_pd(fix2,tx);
1212 fiy2 = _mm_add_pd(fiy2,ty);
1213 fiz2 = _mm_add_pd(fiz2,tz);
1215 fjx2 = _mm_add_pd(fjx2,tx);
1216 fjy2 = _mm_add_pd(fjy2,ty);
1217 fjz2 = _mm_add_pd(fjz2,tz);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 /* REACTION-FIELD ELECTROSTATICS */
1224 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1228 /* Calculate temporary vectorial force */
1229 tx = _mm_mul_pd(fscal,dx23);
1230 ty = _mm_mul_pd(fscal,dy23);
1231 tz = _mm_mul_pd(fscal,dz23);
1233 /* Update vectorial force */
1234 fix2 = _mm_add_pd(fix2,tx);
1235 fiy2 = _mm_add_pd(fiy2,ty);
1236 fiz2 = _mm_add_pd(fiz2,tz);
1238 fjx3 = _mm_add_pd(fjx3,tx);
1239 fjy3 = _mm_add_pd(fjy3,ty);
1240 fjz3 = _mm_add_pd(fjz3,tz);
1242 /**************************
1243 * CALCULATE INTERACTIONS *
1244 **************************/
1246 /* REACTION-FIELD ELECTROSTATICS */
1247 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1251 /* Calculate temporary vectorial force */
1252 tx = _mm_mul_pd(fscal,dx31);
1253 ty = _mm_mul_pd(fscal,dy31);
1254 tz = _mm_mul_pd(fscal,dz31);
1256 /* Update vectorial force */
1257 fix3 = _mm_add_pd(fix3,tx);
1258 fiy3 = _mm_add_pd(fiy3,ty);
1259 fiz3 = _mm_add_pd(fiz3,tz);
1261 fjx1 = _mm_add_pd(fjx1,tx);
1262 fjy1 = _mm_add_pd(fjy1,ty);
1263 fjz1 = _mm_add_pd(fjz1,tz);
1265 /**************************
1266 * CALCULATE INTERACTIONS *
1267 **************************/
1269 /* REACTION-FIELD ELECTROSTATICS */
1270 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1274 /* Calculate temporary vectorial force */
1275 tx = _mm_mul_pd(fscal,dx32);
1276 ty = _mm_mul_pd(fscal,dy32);
1277 tz = _mm_mul_pd(fscal,dz32);
1279 /* Update vectorial force */
1280 fix3 = _mm_add_pd(fix3,tx);
1281 fiy3 = _mm_add_pd(fiy3,ty);
1282 fiz3 = _mm_add_pd(fiz3,tz);
1284 fjx2 = _mm_add_pd(fjx2,tx);
1285 fjy2 = _mm_add_pd(fjy2,ty);
1286 fjz2 = _mm_add_pd(fjz2,tz);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 /* REACTION-FIELD ELECTROSTATICS */
1293 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1297 /* Calculate temporary vectorial force */
1298 tx = _mm_mul_pd(fscal,dx33);
1299 ty = _mm_mul_pd(fscal,dy33);
1300 tz = _mm_mul_pd(fscal,dz33);
1302 /* Update vectorial force */
1303 fix3 = _mm_add_pd(fix3,tx);
1304 fiy3 = _mm_add_pd(fiy3,ty);
1305 fiz3 = _mm_add_pd(fiz3,tz);
1307 fjx3 = _mm_add_pd(fjx3,tx);
1308 fjy3 = _mm_add_pd(fjy3,ty);
1309 fjz3 = _mm_add_pd(fjz3,tz);
1311 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);
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+DIM,
1324 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1326 /* Calculate displacement vector */
1327 dx11 = _mm_sub_pd(ix1,jx1);
1328 dy11 = _mm_sub_pd(iy1,jy1);
1329 dz11 = _mm_sub_pd(iz1,jz1);
1330 dx12 = _mm_sub_pd(ix1,jx2);
1331 dy12 = _mm_sub_pd(iy1,jy2);
1332 dz12 = _mm_sub_pd(iz1,jz2);
1333 dx13 = _mm_sub_pd(ix1,jx3);
1334 dy13 = _mm_sub_pd(iy1,jy3);
1335 dz13 = _mm_sub_pd(iz1,jz3);
1336 dx21 = _mm_sub_pd(ix2,jx1);
1337 dy21 = _mm_sub_pd(iy2,jy1);
1338 dz21 = _mm_sub_pd(iz2,jz1);
1339 dx22 = _mm_sub_pd(ix2,jx2);
1340 dy22 = _mm_sub_pd(iy2,jy2);
1341 dz22 = _mm_sub_pd(iz2,jz2);
1342 dx23 = _mm_sub_pd(ix2,jx3);
1343 dy23 = _mm_sub_pd(iy2,jy3);
1344 dz23 = _mm_sub_pd(iz2,jz3);
1345 dx31 = _mm_sub_pd(ix3,jx1);
1346 dy31 = _mm_sub_pd(iy3,jy1);
1347 dz31 = _mm_sub_pd(iz3,jz1);
1348 dx32 = _mm_sub_pd(ix3,jx2);
1349 dy32 = _mm_sub_pd(iy3,jy2);
1350 dz32 = _mm_sub_pd(iz3,jz2);
1351 dx33 = _mm_sub_pd(ix3,jx3);
1352 dy33 = _mm_sub_pd(iy3,jy3);
1353 dz33 = _mm_sub_pd(iz3,jz3);
1355 /* Calculate squared distance and things based on it */
1356 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1357 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1358 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1359 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1360 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1361 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1362 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1363 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1364 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1366 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1367 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1368 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1369 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1370 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1371 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1372 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1373 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1374 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1376 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1377 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1378 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1379 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1380 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1381 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1382 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1383 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1384 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1386 fjx1 = _mm_setzero_pd();
1387 fjy1 = _mm_setzero_pd();
1388 fjz1 = _mm_setzero_pd();
1389 fjx2 = _mm_setzero_pd();
1390 fjy2 = _mm_setzero_pd();
1391 fjz2 = _mm_setzero_pd();
1392 fjx3 = _mm_setzero_pd();
1393 fjy3 = _mm_setzero_pd();
1394 fjz3 = _mm_setzero_pd();
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1400 /* REACTION-FIELD ELECTROSTATICS */
1401 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1405 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1407 /* Calculate temporary vectorial force */
1408 tx = _mm_mul_pd(fscal,dx11);
1409 ty = _mm_mul_pd(fscal,dy11);
1410 tz = _mm_mul_pd(fscal,dz11);
1412 /* Update vectorial force */
1413 fix1 = _mm_add_pd(fix1,tx);
1414 fiy1 = _mm_add_pd(fiy1,ty);
1415 fiz1 = _mm_add_pd(fiz1,tz);
1417 fjx1 = _mm_add_pd(fjx1,tx);
1418 fjy1 = _mm_add_pd(fjy1,ty);
1419 fjz1 = _mm_add_pd(fjz1,tz);
1421 /**************************
1422 * CALCULATE INTERACTIONS *
1423 **************************/
1425 /* REACTION-FIELD ELECTROSTATICS */
1426 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1430 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1432 /* Calculate temporary vectorial force */
1433 tx = _mm_mul_pd(fscal,dx12);
1434 ty = _mm_mul_pd(fscal,dy12);
1435 tz = _mm_mul_pd(fscal,dz12);
1437 /* Update vectorial force */
1438 fix1 = _mm_add_pd(fix1,tx);
1439 fiy1 = _mm_add_pd(fiy1,ty);
1440 fiz1 = _mm_add_pd(fiz1,tz);
1442 fjx2 = _mm_add_pd(fjx2,tx);
1443 fjy2 = _mm_add_pd(fjy2,ty);
1444 fjz2 = _mm_add_pd(fjz2,tz);
1446 /**************************
1447 * CALCULATE INTERACTIONS *
1448 **************************/
1450 /* REACTION-FIELD ELECTROSTATICS */
1451 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1455 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1457 /* Calculate temporary vectorial force */
1458 tx = _mm_mul_pd(fscal,dx13);
1459 ty = _mm_mul_pd(fscal,dy13);
1460 tz = _mm_mul_pd(fscal,dz13);
1462 /* Update vectorial force */
1463 fix1 = _mm_add_pd(fix1,tx);
1464 fiy1 = _mm_add_pd(fiy1,ty);
1465 fiz1 = _mm_add_pd(fiz1,tz);
1467 fjx3 = _mm_add_pd(fjx3,tx);
1468 fjy3 = _mm_add_pd(fjy3,ty);
1469 fjz3 = _mm_add_pd(fjz3,tz);
1471 /**************************
1472 * CALCULATE INTERACTIONS *
1473 **************************/
1475 /* REACTION-FIELD ELECTROSTATICS */
1476 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1480 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1482 /* Calculate temporary vectorial force */
1483 tx = _mm_mul_pd(fscal,dx21);
1484 ty = _mm_mul_pd(fscal,dy21);
1485 tz = _mm_mul_pd(fscal,dz21);
1487 /* Update vectorial force */
1488 fix2 = _mm_add_pd(fix2,tx);
1489 fiy2 = _mm_add_pd(fiy2,ty);
1490 fiz2 = _mm_add_pd(fiz2,tz);
1492 fjx1 = _mm_add_pd(fjx1,tx);
1493 fjy1 = _mm_add_pd(fjy1,ty);
1494 fjz1 = _mm_add_pd(fjz1,tz);
1496 /**************************
1497 * CALCULATE INTERACTIONS *
1498 **************************/
1500 /* REACTION-FIELD ELECTROSTATICS */
1501 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1505 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1507 /* Calculate temporary vectorial force */
1508 tx = _mm_mul_pd(fscal,dx22);
1509 ty = _mm_mul_pd(fscal,dy22);
1510 tz = _mm_mul_pd(fscal,dz22);
1512 /* Update vectorial force */
1513 fix2 = _mm_add_pd(fix2,tx);
1514 fiy2 = _mm_add_pd(fiy2,ty);
1515 fiz2 = _mm_add_pd(fiz2,tz);
1517 fjx2 = _mm_add_pd(fjx2,tx);
1518 fjy2 = _mm_add_pd(fjy2,ty);
1519 fjz2 = _mm_add_pd(fjz2,tz);
1521 /**************************
1522 * CALCULATE INTERACTIONS *
1523 **************************/
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1530 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1532 /* Calculate temporary vectorial force */
1533 tx = _mm_mul_pd(fscal,dx23);
1534 ty = _mm_mul_pd(fscal,dy23);
1535 tz = _mm_mul_pd(fscal,dz23);
1537 /* Update vectorial force */
1538 fix2 = _mm_add_pd(fix2,tx);
1539 fiy2 = _mm_add_pd(fiy2,ty);
1540 fiz2 = _mm_add_pd(fiz2,tz);
1542 fjx3 = _mm_add_pd(fjx3,tx);
1543 fjy3 = _mm_add_pd(fjy3,ty);
1544 fjz3 = _mm_add_pd(fjz3,tz);
1546 /**************************
1547 * CALCULATE INTERACTIONS *
1548 **************************/
1550 /* REACTION-FIELD ELECTROSTATICS */
1551 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1555 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1557 /* Calculate temporary vectorial force */
1558 tx = _mm_mul_pd(fscal,dx31);
1559 ty = _mm_mul_pd(fscal,dy31);
1560 tz = _mm_mul_pd(fscal,dz31);
1562 /* Update vectorial force */
1563 fix3 = _mm_add_pd(fix3,tx);
1564 fiy3 = _mm_add_pd(fiy3,ty);
1565 fiz3 = _mm_add_pd(fiz3,tz);
1567 fjx1 = _mm_add_pd(fjx1,tx);
1568 fjy1 = _mm_add_pd(fjy1,ty);
1569 fjz1 = _mm_add_pd(fjz1,tz);
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 /* REACTION-FIELD ELECTROSTATICS */
1576 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1580 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1582 /* Calculate temporary vectorial force */
1583 tx = _mm_mul_pd(fscal,dx32);
1584 ty = _mm_mul_pd(fscal,dy32);
1585 tz = _mm_mul_pd(fscal,dz32);
1587 /* Update vectorial force */
1588 fix3 = _mm_add_pd(fix3,tx);
1589 fiy3 = _mm_add_pd(fiy3,ty);
1590 fiz3 = _mm_add_pd(fiz3,tz);
1592 fjx2 = _mm_add_pd(fjx2,tx);
1593 fjy2 = _mm_add_pd(fjy2,ty);
1594 fjz2 = _mm_add_pd(fjz2,tz);
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 /* REACTION-FIELD ELECTROSTATICS */
1601 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1605 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1607 /* Calculate temporary vectorial force */
1608 tx = _mm_mul_pd(fscal,dx33);
1609 ty = _mm_mul_pd(fscal,dy33);
1610 tz = _mm_mul_pd(fscal,dz33);
1612 /* Update vectorial force */
1613 fix3 = _mm_add_pd(fix3,tx);
1614 fiy3 = _mm_add_pd(fiy3,ty);
1615 fiz3 = _mm_add_pd(fiz3,tz);
1617 fjx3 = _mm_add_pd(fjx3,tx);
1618 fjy3 = _mm_add_pd(fjy3,ty);
1619 fjz3 = _mm_add_pd(fjz3,tz);
1621 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1623 /* Inner loop uses 243 flops */
1626 /* End of innermost loop */
1628 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1629 f+i_coord_offset+DIM,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_W4W4_F,outeriter*18 + inneriter*243);