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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse4_1_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse4_1_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
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;
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+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]));
129 jq0 = _mm_set1_pd(charge[inr+0]);
130 jq1 = _mm_set1_pd(charge[inr+1]);
131 jq2 = _mm_set1_pd(charge[inr+2]);
132 qq00 = _mm_mul_pd(iq0,jq0);
133 qq01 = _mm_mul_pd(iq0,jq1);
134 qq02 = _mm_mul_pd(iq0,jq2);
135 qq10 = _mm_mul_pd(iq1,jq0);
136 qq11 = _mm_mul_pd(iq1,jq1);
137 qq12 = _mm_mul_pd(iq1,jq2);
138 qq20 = _mm_mul_pd(iq2,jq0);
139 qq21 = _mm_mul_pd(iq2,jq1);
140 qq22 = _mm_mul_pd(iq2,jq2);
142 /* Avoid stupid compiler warnings */
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
166 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
168 fix0 = _mm_setzero_pd();
169 fiy0 = _mm_setzero_pd();
170 fiz0 = _mm_setzero_pd();
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();
178 /* Reset potential sums */
179 velecsum = _mm_setzero_pd();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
185 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
191 /* load j atom coordinates */
192 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
193 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_pd(ix0,jx0);
197 dy00 = _mm_sub_pd(iy0,jy0);
198 dz00 = _mm_sub_pd(iz0,jz0);
199 dx01 = _mm_sub_pd(ix0,jx1);
200 dy01 = _mm_sub_pd(iy0,jy1);
201 dz01 = _mm_sub_pd(iz0,jz1);
202 dx02 = _mm_sub_pd(ix0,jx2);
203 dy02 = _mm_sub_pd(iy0,jy2);
204 dz02 = _mm_sub_pd(iz0,jz2);
205 dx10 = _mm_sub_pd(ix1,jx0);
206 dy10 = _mm_sub_pd(iy1,jy0);
207 dz10 = _mm_sub_pd(iz1,jz0);
208 dx11 = _mm_sub_pd(ix1,jx1);
209 dy11 = _mm_sub_pd(iy1,jy1);
210 dz11 = _mm_sub_pd(iz1,jz1);
211 dx12 = _mm_sub_pd(ix1,jx2);
212 dy12 = _mm_sub_pd(iy1,jy2);
213 dz12 = _mm_sub_pd(iz1,jz2);
214 dx20 = _mm_sub_pd(ix2,jx0);
215 dy20 = _mm_sub_pd(iy2,jy0);
216 dz20 = _mm_sub_pd(iz2,jz0);
217 dx21 = _mm_sub_pd(ix2,jx1);
218 dy21 = _mm_sub_pd(iy2,jy1);
219 dz21 = _mm_sub_pd(iz2,jz1);
220 dx22 = _mm_sub_pd(ix2,jx2);
221 dy22 = _mm_sub_pd(iy2,jy2);
222 dz22 = _mm_sub_pd(iz2,jz2);
224 /* Calculate squared distance and things based on it */
225 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
226 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
227 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
228 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
229 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
230 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
231 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
232 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
233 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
235 rinv00 = gmx_mm_invsqrt_pd(rsq00);
236 rinv01 = gmx_mm_invsqrt_pd(rsq01);
237 rinv02 = gmx_mm_invsqrt_pd(rsq02);
238 rinv10 = gmx_mm_invsqrt_pd(rsq10);
239 rinv11 = gmx_mm_invsqrt_pd(rsq11);
240 rinv12 = gmx_mm_invsqrt_pd(rsq12);
241 rinv20 = gmx_mm_invsqrt_pd(rsq20);
242 rinv21 = gmx_mm_invsqrt_pd(rsq21);
243 rinv22 = gmx_mm_invsqrt_pd(rsq22);
245 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
246 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
247 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
248 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
249 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
250 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
251 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
252 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
253 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
255 fjx0 = _mm_setzero_pd();
256 fjy0 = _mm_setzero_pd();
257 fjz0 = _mm_setzero_pd();
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();
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 /* COULOMB ELECTROSTATICS */
270 velec = _mm_mul_pd(qq00,rinv00);
271 felec = _mm_mul_pd(velec,rinvsq00);
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 velecsum = _mm_add_pd(velecsum,velec);
278 /* Calculate temporary vectorial force */
279 tx = _mm_mul_pd(fscal,dx00);
280 ty = _mm_mul_pd(fscal,dy00);
281 tz = _mm_mul_pd(fscal,dz00);
283 /* Update vectorial force */
284 fix0 = _mm_add_pd(fix0,tx);
285 fiy0 = _mm_add_pd(fiy0,ty);
286 fiz0 = _mm_add_pd(fiz0,tz);
288 fjx0 = _mm_add_pd(fjx0,tx);
289 fjy0 = _mm_add_pd(fjy0,ty);
290 fjz0 = _mm_add_pd(fjz0,tz);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 /* COULOMB ELECTROSTATICS */
297 velec = _mm_mul_pd(qq01,rinv01);
298 felec = _mm_mul_pd(velec,rinvsq01);
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velecsum = _mm_add_pd(velecsum,velec);
305 /* Calculate temporary vectorial force */
306 tx = _mm_mul_pd(fscal,dx01);
307 ty = _mm_mul_pd(fscal,dy01);
308 tz = _mm_mul_pd(fscal,dz01);
310 /* Update vectorial force */
311 fix0 = _mm_add_pd(fix0,tx);
312 fiy0 = _mm_add_pd(fiy0,ty);
313 fiz0 = _mm_add_pd(fiz0,tz);
315 fjx1 = _mm_add_pd(fjx1,tx);
316 fjy1 = _mm_add_pd(fjy1,ty);
317 fjz1 = _mm_add_pd(fjz1,tz);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 /* COULOMB ELECTROSTATICS */
324 velec = _mm_mul_pd(qq02,rinv02);
325 felec = _mm_mul_pd(velec,rinvsq02);
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velecsum = _mm_add_pd(velecsum,velec);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_pd(fscal,dx02);
334 ty = _mm_mul_pd(fscal,dy02);
335 tz = _mm_mul_pd(fscal,dz02);
337 /* Update vectorial force */
338 fix0 = _mm_add_pd(fix0,tx);
339 fiy0 = _mm_add_pd(fiy0,ty);
340 fiz0 = _mm_add_pd(fiz0,tz);
342 fjx2 = _mm_add_pd(fjx2,tx);
343 fjy2 = _mm_add_pd(fjy2,ty);
344 fjz2 = _mm_add_pd(fjz2,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 /* COULOMB ELECTROSTATICS */
351 velec = _mm_mul_pd(qq10,rinv10);
352 felec = _mm_mul_pd(velec,rinvsq10);
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velecsum = _mm_add_pd(velecsum,velec);
359 /* Calculate temporary vectorial force */
360 tx = _mm_mul_pd(fscal,dx10);
361 ty = _mm_mul_pd(fscal,dy10);
362 tz = _mm_mul_pd(fscal,dz10);
364 /* Update vectorial force */
365 fix1 = _mm_add_pd(fix1,tx);
366 fiy1 = _mm_add_pd(fiy1,ty);
367 fiz1 = _mm_add_pd(fiz1,tz);
369 fjx0 = _mm_add_pd(fjx0,tx);
370 fjy0 = _mm_add_pd(fjy0,ty);
371 fjz0 = _mm_add_pd(fjz0,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 /* COULOMB ELECTROSTATICS */
378 velec = _mm_mul_pd(qq11,rinv11);
379 felec = _mm_mul_pd(velec,rinvsq11);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _mm_add_pd(velecsum,velec);
386 /* Calculate temporary vectorial force */
387 tx = _mm_mul_pd(fscal,dx11);
388 ty = _mm_mul_pd(fscal,dy11);
389 tz = _mm_mul_pd(fscal,dz11);
391 /* Update vectorial force */
392 fix1 = _mm_add_pd(fix1,tx);
393 fiy1 = _mm_add_pd(fiy1,ty);
394 fiz1 = _mm_add_pd(fiz1,tz);
396 fjx1 = _mm_add_pd(fjx1,tx);
397 fjy1 = _mm_add_pd(fjy1,ty);
398 fjz1 = _mm_add_pd(fjz1,tz);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 /* COULOMB ELECTROSTATICS */
405 velec = _mm_mul_pd(qq12,rinv12);
406 felec = _mm_mul_pd(velec,rinvsq12);
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velecsum = _mm_add_pd(velecsum,velec);
413 /* Calculate temporary vectorial force */
414 tx = _mm_mul_pd(fscal,dx12);
415 ty = _mm_mul_pd(fscal,dy12);
416 tz = _mm_mul_pd(fscal,dz12);
418 /* Update vectorial force */
419 fix1 = _mm_add_pd(fix1,tx);
420 fiy1 = _mm_add_pd(fiy1,ty);
421 fiz1 = _mm_add_pd(fiz1,tz);
423 fjx2 = _mm_add_pd(fjx2,tx);
424 fjy2 = _mm_add_pd(fjy2,ty);
425 fjz2 = _mm_add_pd(fjz2,tz);
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 /* COULOMB ELECTROSTATICS */
432 velec = _mm_mul_pd(qq20,rinv20);
433 felec = _mm_mul_pd(velec,rinvsq20);
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velecsum = _mm_add_pd(velecsum,velec);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_pd(fscal,dx20);
442 ty = _mm_mul_pd(fscal,dy20);
443 tz = _mm_mul_pd(fscal,dz20);
445 /* Update vectorial force */
446 fix2 = _mm_add_pd(fix2,tx);
447 fiy2 = _mm_add_pd(fiy2,ty);
448 fiz2 = _mm_add_pd(fiz2,tz);
450 fjx0 = _mm_add_pd(fjx0,tx);
451 fjy0 = _mm_add_pd(fjy0,ty);
452 fjz0 = _mm_add_pd(fjz0,tz);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 /* COULOMB ELECTROSTATICS */
459 velec = _mm_mul_pd(qq21,rinv21);
460 felec = _mm_mul_pd(velec,rinvsq21);
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velecsum = _mm_add_pd(velecsum,velec);
467 /* Calculate temporary vectorial force */
468 tx = _mm_mul_pd(fscal,dx21);
469 ty = _mm_mul_pd(fscal,dy21);
470 tz = _mm_mul_pd(fscal,dz21);
472 /* Update vectorial force */
473 fix2 = _mm_add_pd(fix2,tx);
474 fiy2 = _mm_add_pd(fiy2,ty);
475 fiz2 = _mm_add_pd(fiz2,tz);
477 fjx1 = _mm_add_pd(fjx1,tx);
478 fjy1 = _mm_add_pd(fjy1,ty);
479 fjz1 = _mm_add_pd(fjz1,tz);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 /* COULOMB ELECTROSTATICS */
486 velec = _mm_mul_pd(qq22,rinv22);
487 felec = _mm_mul_pd(velec,rinvsq22);
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velecsum = _mm_add_pd(velecsum,velec);
494 /* Calculate temporary vectorial force */
495 tx = _mm_mul_pd(fscal,dx22);
496 ty = _mm_mul_pd(fscal,dy22);
497 tz = _mm_mul_pd(fscal,dz22);
499 /* Update vectorial force */
500 fix2 = _mm_add_pd(fix2,tx);
501 fiy2 = _mm_add_pd(fiy2,ty);
502 fiz2 = _mm_add_pd(fiz2,tz);
504 fjx2 = _mm_add_pd(fjx2,tx);
505 fjy2 = _mm_add_pd(fjy2,ty);
506 fjz2 = _mm_add_pd(fjz2,tz);
508 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
510 /* Inner loop uses 252 flops */
517 j_coord_offsetA = DIM*jnrA;
519 /* load j atom coordinates */
520 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
521 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
523 /* Calculate displacement vector */
524 dx00 = _mm_sub_pd(ix0,jx0);
525 dy00 = _mm_sub_pd(iy0,jy0);
526 dz00 = _mm_sub_pd(iz0,jz0);
527 dx01 = _mm_sub_pd(ix0,jx1);
528 dy01 = _mm_sub_pd(iy0,jy1);
529 dz01 = _mm_sub_pd(iz0,jz1);
530 dx02 = _mm_sub_pd(ix0,jx2);
531 dy02 = _mm_sub_pd(iy0,jy2);
532 dz02 = _mm_sub_pd(iz0,jz2);
533 dx10 = _mm_sub_pd(ix1,jx0);
534 dy10 = _mm_sub_pd(iy1,jy0);
535 dz10 = _mm_sub_pd(iz1,jz0);
536 dx11 = _mm_sub_pd(ix1,jx1);
537 dy11 = _mm_sub_pd(iy1,jy1);
538 dz11 = _mm_sub_pd(iz1,jz1);
539 dx12 = _mm_sub_pd(ix1,jx2);
540 dy12 = _mm_sub_pd(iy1,jy2);
541 dz12 = _mm_sub_pd(iz1,jz2);
542 dx20 = _mm_sub_pd(ix2,jx0);
543 dy20 = _mm_sub_pd(iy2,jy0);
544 dz20 = _mm_sub_pd(iz2,jz0);
545 dx21 = _mm_sub_pd(ix2,jx1);
546 dy21 = _mm_sub_pd(iy2,jy1);
547 dz21 = _mm_sub_pd(iz2,jz1);
548 dx22 = _mm_sub_pd(ix2,jx2);
549 dy22 = _mm_sub_pd(iy2,jy2);
550 dz22 = _mm_sub_pd(iz2,jz2);
552 /* Calculate squared distance and things based on it */
553 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
554 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
555 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
556 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
557 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
558 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
559 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
560 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
561 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
563 rinv00 = gmx_mm_invsqrt_pd(rsq00);
564 rinv01 = gmx_mm_invsqrt_pd(rsq01);
565 rinv02 = gmx_mm_invsqrt_pd(rsq02);
566 rinv10 = gmx_mm_invsqrt_pd(rsq10);
567 rinv11 = gmx_mm_invsqrt_pd(rsq11);
568 rinv12 = gmx_mm_invsqrt_pd(rsq12);
569 rinv20 = gmx_mm_invsqrt_pd(rsq20);
570 rinv21 = gmx_mm_invsqrt_pd(rsq21);
571 rinv22 = gmx_mm_invsqrt_pd(rsq22);
573 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
574 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
575 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
576 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
577 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
578 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
579 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
580 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
581 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
583 fjx0 = _mm_setzero_pd();
584 fjy0 = _mm_setzero_pd();
585 fjz0 = _mm_setzero_pd();
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();
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 /* COULOMB ELECTROSTATICS */
598 velec = _mm_mul_pd(qq00,rinv00);
599 felec = _mm_mul_pd(velec,rinvsq00);
601 /* Update potential sum for this i atom from the interaction with this j atom. */
602 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
603 velecsum = _mm_add_pd(velecsum,velec);
607 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
609 /* Calculate temporary vectorial force */
610 tx = _mm_mul_pd(fscal,dx00);
611 ty = _mm_mul_pd(fscal,dy00);
612 tz = _mm_mul_pd(fscal,dz00);
614 /* Update vectorial force */
615 fix0 = _mm_add_pd(fix0,tx);
616 fiy0 = _mm_add_pd(fiy0,ty);
617 fiz0 = _mm_add_pd(fiz0,tz);
619 fjx0 = _mm_add_pd(fjx0,tx);
620 fjy0 = _mm_add_pd(fjy0,ty);
621 fjz0 = _mm_add_pd(fjz0,tz);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 /* COULOMB ELECTROSTATICS */
628 velec = _mm_mul_pd(qq01,rinv01);
629 felec = _mm_mul_pd(velec,rinvsq01);
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
633 velecsum = _mm_add_pd(velecsum,velec);
637 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
639 /* Calculate temporary vectorial force */
640 tx = _mm_mul_pd(fscal,dx01);
641 ty = _mm_mul_pd(fscal,dy01);
642 tz = _mm_mul_pd(fscal,dz01);
644 /* Update vectorial force */
645 fix0 = _mm_add_pd(fix0,tx);
646 fiy0 = _mm_add_pd(fiy0,ty);
647 fiz0 = _mm_add_pd(fiz0,tz);
649 fjx1 = _mm_add_pd(fjx1,tx);
650 fjy1 = _mm_add_pd(fjy1,ty);
651 fjz1 = _mm_add_pd(fjz1,tz);
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 /* COULOMB ELECTROSTATICS */
658 velec = _mm_mul_pd(qq02,rinv02);
659 felec = _mm_mul_pd(velec,rinvsq02);
661 /* Update potential sum for this i atom from the interaction with this j atom. */
662 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
663 velecsum = _mm_add_pd(velecsum,velec);
667 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
669 /* Calculate temporary vectorial force */
670 tx = _mm_mul_pd(fscal,dx02);
671 ty = _mm_mul_pd(fscal,dy02);
672 tz = _mm_mul_pd(fscal,dz02);
674 /* Update vectorial force */
675 fix0 = _mm_add_pd(fix0,tx);
676 fiy0 = _mm_add_pd(fiy0,ty);
677 fiz0 = _mm_add_pd(fiz0,tz);
679 fjx2 = _mm_add_pd(fjx2,tx);
680 fjy2 = _mm_add_pd(fjy2,ty);
681 fjz2 = _mm_add_pd(fjz2,tz);
683 /**************************
684 * CALCULATE INTERACTIONS *
685 **************************/
687 /* COULOMB ELECTROSTATICS */
688 velec = _mm_mul_pd(qq10,rinv10);
689 felec = _mm_mul_pd(velec,rinvsq10);
691 /* Update potential sum for this i atom from the interaction with this j atom. */
692 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
693 velecsum = _mm_add_pd(velecsum,velec);
697 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
699 /* Calculate temporary vectorial force */
700 tx = _mm_mul_pd(fscal,dx10);
701 ty = _mm_mul_pd(fscal,dy10);
702 tz = _mm_mul_pd(fscal,dz10);
704 /* Update vectorial force */
705 fix1 = _mm_add_pd(fix1,tx);
706 fiy1 = _mm_add_pd(fiy1,ty);
707 fiz1 = _mm_add_pd(fiz1,tz);
709 fjx0 = _mm_add_pd(fjx0,tx);
710 fjy0 = _mm_add_pd(fjy0,ty);
711 fjz0 = _mm_add_pd(fjz0,tz);
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 /* COULOMB ELECTROSTATICS */
718 velec = _mm_mul_pd(qq11,rinv11);
719 felec = _mm_mul_pd(velec,rinvsq11);
721 /* Update potential sum for this i atom from the interaction with this j atom. */
722 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
723 velecsum = _mm_add_pd(velecsum,velec);
727 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
729 /* Calculate temporary vectorial force */
730 tx = _mm_mul_pd(fscal,dx11);
731 ty = _mm_mul_pd(fscal,dy11);
732 tz = _mm_mul_pd(fscal,dz11);
734 /* Update vectorial force */
735 fix1 = _mm_add_pd(fix1,tx);
736 fiy1 = _mm_add_pd(fiy1,ty);
737 fiz1 = _mm_add_pd(fiz1,tz);
739 fjx1 = _mm_add_pd(fjx1,tx);
740 fjy1 = _mm_add_pd(fjy1,ty);
741 fjz1 = _mm_add_pd(fjz1,tz);
743 /**************************
744 * CALCULATE INTERACTIONS *
745 **************************/
747 /* COULOMB ELECTROSTATICS */
748 velec = _mm_mul_pd(qq12,rinv12);
749 felec = _mm_mul_pd(velec,rinvsq12);
751 /* Update potential sum for this i atom from the interaction with this j atom. */
752 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
753 velecsum = _mm_add_pd(velecsum,velec);
757 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
759 /* Calculate temporary vectorial force */
760 tx = _mm_mul_pd(fscal,dx12);
761 ty = _mm_mul_pd(fscal,dy12);
762 tz = _mm_mul_pd(fscal,dz12);
764 /* Update vectorial force */
765 fix1 = _mm_add_pd(fix1,tx);
766 fiy1 = _mm_add_pd(fiy1,ty);
767 fiz1 = _mm_add_pd(fiz1,tz);
769 fjx2 = _mm_add_pd(fjx2,tx);
770 fjy2 = _mm_add_pd(fjy2,ty);
771 fjz2 = _mm_add_pd(fjz2,tz);
773 /**************************
774 * CALCULATE INTERACTIONS *
775 **************************/
777 /* COULOMB ELECTROSTATICS */
778 velec = _mm_mul_pd(qq20,rinv20);
779 felec = _mm_mul_pd(velec,rinvsq20);
781 /* Update potential sum for this i atom from the interaction with this j atom. */
782 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
783 velecsum = _mm_add_pd(velecsum,velec);
787 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
789 /* Calculate temporary vectorial force */
790 tx = _mm_mul_pd(fscal,dx20);
791 ty = _mm_mul_pd(fscal,dy20);
792 tz = _mm_mul_pd(fscal,dz20);
794 /* Update vectorial force */
795 fix2 = _mm_add_pd(fix2,tx);
796 fiy2 = _mm_add_pd(fiy2,ty);
797 fiz2 = _mm_add_pd(fiz2,tz);
799 fjx0 = _mm_add_pd(fjx0,tx);
800 fjy0 = _mm_add_pd(fjy0,ty);
801 fjz0 = _mm_add_pd(fjz0,tz);
803 /**************************
804 * CALCULATE INTERACTIONS *
805 **************************/
807 /* COULOMB ELECTROSTATICS */
808 velec = _mm_mul_pd(qq21,rinv21);
809 felec = _mm_mul_pd(velec,rinvsq21);
811 /* Update potential sum for this i atom from the interaction with this j atom. */
812 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
813 velecsum = _mm_add_pd(velecsum,velec);
817 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
819 /* Calculate temporary vectorial force */
820 tx = _mm_mul_pd(fscal,dx21);
821 ty = _mm_mul_pd(fscal,dy21);
822 tz = _mm_mul_pd(fscal,dz21);
824 /* Update vectorial force */
825 fix2 = _mm_add_pd(fix2,tx);
826 fiy2 = _mm_add_pd(fiy2,ty);
827 fiz2 = _mm_add_pd(fiz2,tz);
829 fjx1 = _mm_add_pd(fjx1,tx);
830 fjy1 = _mm_add_pd(fjy1,ty);
831 fjz1 = _mm_add_pd(fjz1,tz);
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 /* COULOMB ELECTROSTATICS */
838 velec = _mm_mul_pd(qq22,rinv22);
839 felec = _mm_mul_pd(velec,rinvsq22);
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
843 velecsum = _mm_add_pd(velecsum,velec);
847 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
849 /* Calculate temporary vectorial force */
850 tx = _mm_mul_pd(fscal,dx22);
851 ty = _mm_mul_pd(fscal,dy22);
852 tz = _mm_mul_pd(fscal,dz22);
854 /* Update vectorial force */
855 fix2 = _mm_add_pd(fix2,tx);
856 fiy2 = _mm_add_pd(fiy2,ty);
857 fiz2 = _mm_add_pd(fiz2,tz);
859 fjx2 = _mm_add_pd(fjx2,tx);
860 fjy2 = _mm_add_pd(fjy2,ty);
861 fjz2 = _mm_add_pd(fjz2,tz);
863 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
865 /* Inner loop uses 252 flops */
868 /* End of innermost loop */
870 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
871 f+i_coord_offset,fshift+i_shift_offset);
874 /* Update potential energies */
875 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
877 /* Increment number of inner iterations */
878 inneriter += j_index_end - j_index_start;
880 /* Outer loop uses 19 flops */
883 /* Increment number of outer iterations */
886 /* Update outer/inner flops */
888 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*252);
891 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_double
892 * Electrostatics interaction: Coulomb
893 * VdW interaction: None
894 * Geometry: Water3-Water3
895 * Calculate force/pot: Force
898 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_double
899 (t_nblist * gmx_restrict nlist,
900 rvec * gmx_restrict xx,
901 rvec * gmx_restrict ff,
902 t_forcerec * gmx_restrict fr,
903 t_mdatoms * gmx_restrict mdatoms,
904 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
905 t_nrnb * gmx_restrict nrnb)
907 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
908 * just 0 for non-waters.
909 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
910 * jnr indices corresponding to data put in the four positions in the SIMD register.
912 int i_shift_offset,i_coord_offset,outeriter,inneriter;
913 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
915 int j_coord_offsetA,j_coord_offsetB;
916 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
918 real *shiftvec,*fshift,*x,*f;
919 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
921 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
923 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
925 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
926 int vdwjidx0A,vdwjidx0B;
927 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
928 int vdwjidx1A,vdwjidx1B;
929 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
930 int vdwjidx2A,vdwjidx2B;
931 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
932 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
933 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
934 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
935 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
936 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
937 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
938 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
939 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
940 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
941 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
943 __m128d dummy_mask,cutoff_mask;
944 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
945 __m128d one = _mm_set1_pd(1.0);
946 __m128d two = _mm_set1_pd(2.0);
952 jindex = nlist->jindex;
954 shiftidx = nlist->shift;
956 shiftvec = fr->shift_vec[0];
957 fshift = fr->fshift[0];
958 facel = _mm_set1_pd(fr->epsfac);
959 charge = mdatoms->chargeA;
961 /* Setup water-specific parameters */
962 inr = nlist->iinr[0];
963 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
964 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
965 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
967 jq0 = _mm_set1_pd(charge[inr+0]);
968 jq1 = _mm_set1_pd(charge[inr+1]);
969 jq2 = _mm_set1_pd(charge[inr+2]);
970 qq00 = _mm_mul_pd(iq0,jq0);
971 qq01 = _mm_mul_pd(iq0,jq1);
972 qq02 = _mm_mul_pd(iq0,jq2);
973 qq10 = _mm_mul_pd(iq1,jq0);
974 qq11 = _mm_mul_pd(iq1,jq1);
975 qq12 = _mm_mul_pd(iq1,jq2);
976 qq20 = _mm_mul_pd(iq2,jq0);
977 qq21 = _mm_mul_pd(iq2,jq1);
978 qq22 = _mm_mul_pd(iq2,jq2);
980 /* Avoid stupid compiler warnings */
988 /* Start outer loop over neighborlists */
989 for(iidx=0; iidx<nri; iidx++)
991 /* Load shift vector for this list */
992 i_shift_offset = DIM*shiftidx[iidx];
994 /* Load limits for loop over neighbors */
995 j_index_start = jindex[iidx];
996 j_index_end = jindex[iidx+1];
998 /* Get outer coordinate index */
1000 i_coord_offset = DIM*inr;
1002 /* Load i particle coords and add shift vector */
1003 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1004 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1006 fix0 = _mm_setzero_pd();
1007 fiy0 = _mm_setzero_pd();
1008 fiz0 = _mm_setzero_pd();
1009 fix1 = _mm_setzero_pd();
1010 fiy1 = _mm_setzero_pd();
1011 fiz1 = _mm_setzero_pd();
1012 fix2 = _mm_setzero_pd();
1013 fiy2 = _mm_setzero_pd();
1014 fiz2 = _mm_setzero_pd();
1016 /* Start inner kernel loop */
1017 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1020 /* Get j neighbor index, and coordinate index */
1022 jnrB = jjnr[jidx+1];
1023 j_coord_offsetA = DIM*jnrA;
1024 j_coord_offsetB = DIM*jnrB;
1026 /* load j atom coordinates */
1027 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1028 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1030 /* Calculate displacement vector */
1031 dx00 = _mm_sub_pd(ix0,jx0);
1032 dy00 = _mm_sub_pd(iy0,jy0);
1033 dz00 = _mm_sub_pd(iz0,jz0);
1034 dx01 = _mm_sub_pd(ix0,jx1);
1035 dy01 = _mm_sub_pd(iy0,jy1);
1036 dz01 = _mm_sub_pd(iz0,jz1);
1037 dx02 = _mm_sub_pd(ix0,jx2);
1038 dy02 = _mm_sub_pd(iy0,jy2);
1039 dz02 = _mm_sub_pd(iz0,jz2);
1040 dx10 = _mm_sub_pd(ix1,jx0);
1041 dy10 = _mm_sub_pd(iy1,jy0);
1042 dz10 = _mm_sub_pd(iz1,jz0);
1043 dx11 = _mm_sub_pd(ix1,jx1);
1044 dy11 = _mm_sub_pd(iy1,jy1);
1045 dz11 = _mm_sub_pd(iz1,jz1);
1046 dx12 = _mm_sub_pd(ix1,jx2);
1047 dy12 = _mm_sub_pd(iy1,jy2);
1048 dz12 = _mm_sub_pd(iz1,jz2);
1049 dx20 = _mm_sub_pd(ix2,jx0);
1050 dy20 = _mm_sub_pd(iy2,jy0);
1051 dz20 = _mm_sub_pd(iz2,jz0);
1052 dx21 = _mm_sub_pd(ix2,jx1);
1053 dy21 = _mm_sub_pd(iy2,jy1);
1054 dz21 = _mm_sub_pd(iz2,jz1);
1055 dx22 = _mm_sub_pd(ix2,jx2);
1056 dy22 = _mm_sub_pd(iy2,jy2);
1057 dz22 = _mm_sub_pd(iz2,jz2);
1059 /* Calculate squared distance and things based on it */
1060 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1061 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1062 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1063 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1064 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1065 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1066 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1067 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1068 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1070 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1071 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1072 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1073 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1074 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1075 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1076 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1077 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1078 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1080 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1081 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1082 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1083 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1084 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1085 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1086 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1087 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1088 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1090 fjx0 = _mm_setzero_pd();
1091 fjy0 = _mm_setzero_pd();
1092 fjz0 = _mm_setzero_pd();
1093 fjx1 = _mm_setzero_pd();
1094 fjy1 = _mm_setzero_pd();
1095 fjz1 = _mm_setzero_pd();
1096 fjx2 = _mm_setzero_pd();
1097 fjy2 = _mm_setzero_pd();
1098 fjz2 = _mm_setzero_pd();
1100 /**************************
1101 * CALCULATE INTERACTIONS *
1102 **************************/
1104 /* COULOMB ELECTROSTATICS */
1105 velec = _mm_mul_pd(qq00,rinv00);
1106 felec = _mm_mul_pd(velec,rinvsq00);
1110 /* Calculate temporary vectorial force */
1111 tx = _mm_mul_pd(fscal,dx00);
1112 ty = _mm_mul_pd(fscal,dy00);
1113 tz = _mm_mul_pd(fscal,dz00);
1115 /* Update vectorial force */
1116 fix0 = _mm_add_pd(fix0,tx);
1117 fiy0 = _mm_add_pd(fiy0,ty);
1118 fiz0 = _mm_add_pd(fiz0,tz);
1120 fjx0 = _mm_add_pd(fjx0,tx);
1121 fjy0 = _mm_add_pd(fjy0,ty);
1122 fjz0 = _mm_add_pd(fjz0,tz);
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 /* COULOMB ELECTROSTATICS */
1129 velec = _mm_mul_pd(qq01,rinv01);
1130 felec = _mm_mul_pd(velec,rinvsq01);
1134 /* Calculate temporary vectorial force */
1135 tx = _mm_mul_pd(fscal,dx01);
1136 ty = _mm_mul_pd(fscal,dy01);
1137 tz = _mm_mul_pd(fscal,dz01);
1139 /* Update vectorial force */
1140 fix0 = _mm_add_pd(fix0,tx);
1141 fiy0 = _mm_add_pd(fiy0,ty);
1142 fiz0 = _mm_add_pd(fiz0,tz);
1144 fjx1 = _mm_add_pd(fjx1,tx);
1145 fjy1 = _mm_add_pd(fjy1,ty);
1146 fjz1 = _mm_add_pd(fjz1,tz);
1148 /**************************
1149 * CALCULATE INTERACTIONS *
1150 **************************/
1152 /* COULOMB ELECTROSTATICS */
1153 velec = _mm_mul_pd(qq02,rinv02);
1154 felec = _mm_mul_pd(velec,rinvsq02);
1158 /* Calculate temporary vectorial force */
1159 tx = _mm_mul_pd(fscal,dx02);
1160 ty = _mm_mul_pd(fscal,dy02);
1161 tz = _mm_mul_pd(fscal,dz02);
1163 /* Update vectorial force */
1164 fix0 = _mm_add_pd(fix0,tx);
1165 fiy0 = _mm_add_pd(fiy0,ty);
1166 fiz0 = _mm_add_pd(fiz0,tz);
1168 fjx2 = _mm_add_pd(fjx2,tx);
1169 fjy2 = _mm_add_pd(fjy2,ty);
1170 fjz2 = _mm_add_pd(fjz2,tz);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 /* COULOMB ELECTROSTATICS */
1177 velec = _mm_mul_pd(qq10,rinv10);
1178 felec = _mm_mul_pd(velec,rinvsq10);
1182 /* Calculate temporary vectorial force */
1183 tx = _mm_mul_pd(fscal,dx10);
1184 ty = _mm_mul_pd(fscal,dy10);
1185 tz = _mm_mul_pd(fscal,dz10);
1187 /* Update vectorial force */
1188 fix1 = _mm_add_pd(fix1,tx);
1189 fiy1 = _mm_add_pd(fiy1,ty);
1190 fiz1 = _mm_add_pd(fiz1,tz);
1192 fjx0 = _mm_add_pd(fjx0,tx);
1193 fjy0 = _mm_add_pd(fjy0,ty);
1194 fjz0 = _mm_add_pd(fjz0,tz);
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 /* COULOMB ELECTROSTATICS */
1201 velec = _mm_mul_pd(qq11,rinv11);
1202 felec = _mm_mul_pd(velec,rinvsq11);
1206 /* Calculate temporary vectorial force */
1207 tx = _mm_mul_pd(fscal,dx11);
1208 ty = _mm_mul_pd(fscal,dy11);
1209 tz = _mm_mul_pd(fscal,dz11);
1211 /* Update vectorial force */
1212 fix1 = _mm_add_pd(fix1,tx);
1213 fiy1 = _mm_add_pd(fiy1,ty);
1214 fiz1 = _mm_add_pd(fiz1,tz);
1216 fjx1 = _mm_add_pd(fjx1,tx);
1217 fjy1 = _mm_add_pd(fjy1,ty);
1218 fjz1 = _mm_add_pd(fjz1,tz);
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1224 /* COULOMB ELECTROSTATICS */
1225 velec = _mm_mul_pd(qq12,rinv12);
1226 felec = _mm_mul_pd(velec,rinvsq12);
1230 /* Calculate temporary vectorial force */
1231 tx = _mm_mul_pd(fscal,dx12);
1232 ty = _mm_mul_pd(fscal,dy12);
1233 tz = _mm_mul_pd(fscal,dz12);
1235 /* Update vectorial force */
1236 fix1 = _mm_add_pd(fix1,tx);
1237 fiy1 = _mm_add_pd(fiy1,ty);
1238 fiz1 = _mm_add_pd(fiz1,tz);
1240 fjx2 = _mm_add_pd(fjx2,tx);
1241 fjy2 = _mm_add_pd(fjy2,ty);
1242 fjz2 = _mm_add_pd(fjz2,tz);
1244 /**************************
1245 * CALCULATE INTERACTIONS *
1246 **************************/
1248 /* COULOMB ELECTROSTATICS */
1249 velec = _mm_mul_pd(qq20,rinv20);
1250 felec = _mm_mul_pd(velec,rinvsq20);
1254 /* Calculate temporary vectorial force */
1255 tx = _mm_mul_pd(fscal,dx20);
1256 ty = _mm_mul_pd(fscal,dy20);
1257 tz = _mm_mul_pd(fscal,dz20);
1259 /* Update vectorial force */
1260 fix2 = _mm_add_pd(fix2,tx);
1261 fiy2 = _mm_add_pd(fiy2,ty);
1262 fiz2 = _mm_add_pd(fiz2,tz);
1264 fjx0 = _mm_add_pd(fjx0,tx);
1265 fjy0 = _mm_add_pd(fjy0,ty);
1266 fjz0 = _mm_add_pd(fjz0,tz);
1268 /**************************
1269 * CALCULATE INTERACTIONS *
1270 **************************/
1272 /* COULOMB ELECTROSTATICS */
1273 velec = _mm_mul_pd(qq21,rinv21);
1274 felec = _mm_mul_pd(velec,rinvsq21);
1278 /* Calculate temporary vectorial force */
1279 tx = _mm_mul_pd(fscal,dx21);
1280 ty = _mm_mul_pd(fscal,dy21);
1281 tz = _mm_mul_pd(fscal,dz21);
1283 /* Update vectorial force */
1284 fix2 = _mm_add_pd(fix2,tx);
1285 fiy2 = _mm_add_pd(fiy2,ty);
1286 fiz2 = _mm_add_pd(fiz2,tz);
1288 fjx1 = _mm_add_pd(fjx1,tx);
1289 fjy1 = _mm_add_pd(fjy1,ty);
1290 fjz1 = _mm_add_pd(fjz1,tz);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 /* COULOMB ELECTROSTATICS */
1297 velec = _mm_mul_pd(qq22,rinv22);
1298 felec = _mm_mul_pd(velec,rinvsq22);
1302 /* Calculate temporary vectorial force */
1303 tx = _mm_mul_pd(fscal,dx22);
1304 ty = _mm_mul_pd(fscal,dy22);
1305 tz = _mm_mul_pd(fscal,dz22);
1307 /* Update vectorial force */
1308 fix2 = _mm_add_pd(fix2,tx);
1309 fiy2 = _mm_add_pd(fiy2,ty);
1310 fiz2 = _mm_add_pd(fiz2,tz);
1312 fjx2 = _mm_add_pd(fjx2,tx);
1313 fjy2 = _mm_add_pd(fjy2,ty);
1314 fjz2 = _mm_add_pd(fjz2,tz);
1316 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1318 /* Inner loop uses 243 flops */
1321 if(jidx<j_index_end)
1325 j_coord_offsetA = DIM*jnrA;
1327 /* load j atom coordinates */
1328 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1329 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1331 /* Calculate displacement vector */
1332 dx00 = _mm_sub_pd(ix0,jx0);
1333 dy00 = _mm_sub_pd(iy0,jy0);
1334 dz00 = _mm_sub_pd(iz0,jz0);
1335 dx01 = _mm_sub_pd(ix0,jx1);
1336 dy01 = _mm_sub_pd(iy0,jy1);
1337 dz01 = _mm_sub_pd(iz0,jz1);
1338 dx02 = _mm_sub_pd(ix0,jx2);
1339 dy02 = _mm_sub_pd(iy0,jy2);
1340 dz02 = _mm_sub_pd(iz0,jz2);
1341 dx10 = _mm_sub_pd(ix1,jx0);
1342 dy10 = _mm_sub_pd(iy1,jy0);
1343 dz10 = _mm_sub_pd(iz1,jz0);
1344 dx11 = _mm_sub_pd(ix1,jx1);
1345 dy11 = _mm_sub_pd(iy1,jy1);
1346 dz11 = _mm_sub_pd(iz1,jz1);
1347 dx12 = _mm_sub_pd(ix1,jx2);
1348 dy12 = _mm_sub_pd(iy1,jy2);
1349 dz12 = _mm_sub_pd(iz1,jz2);
1350 dx20 = _mm_sub_pd(ix2,jx0);
1351 dy20 = _mm_sub_pd(iy2,jy0);
1352 dz20 = _mm_sub_pd(iz2,jz0);
1353 dx21 = _mm_sub_pd(ix2,jx1);
1354 dy21 = _mm_sub_pd(iy2,jy1);
1355 dz21 = _mm_sub_pd(iz2,jz1);
1356 dx22 = _mm_sub_pd(ix2,jx2);
1357 dy22 = _mm_sub_pd(iy2,jy2);
1358 dz22 = _mm_sub_pd(iz2,jz2);
1360 /* Calculate squared distance and things based on it */
1361 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1362 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1363 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1364 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1365 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1366 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1367 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1368 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1369 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1371 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1372 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1373 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1374 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1375 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1376 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1377 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1378 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1379 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1381 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1382 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1383 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1384 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1385 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1386 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1387 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1388 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1389 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1391 fjx0 = _mm_setzero_pd();
1392 fjy0 = _mm_setzero_pd();
1393 fjz0 = _mm_setzero_pd();
1394 fjx1 = _mm_setzero_pd();
1395 fjy1 = _mm_setzero_pd();
1396 fjz1 = _mm_setzero_pd();
1397 fjx2 = _mm_setzero_pd();
1398 fjy2 = _mm_setzero_pd();
1399 fjz2 = _mm_setzero_pd();
1401 /**************************
1402 * CALCULATE INTERACTIONS *
1403 **************************/
1405 /* COULOMB ELECTROSTATICS */
1406 velec = _mm_mul_pd(qq00,rinv00);
1407 felec = _mm_mul_pd(velec,rinvsq00);
1411 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1413 /* Calculate temporary vectorial force */
1414 tx = _mm_mul_pd(fscal,dx00);
1415 ty = _mm_mul_pd(fscal,dy00);
1416 tz = _mm_mul_pd(fscal,dz00);
1418 /* Update vectorial force */
1419 fix0 = _mm_add_pd(fix0,tx);
1420 fiy0 = _mm_add_pd(fiy0,ty);
1421 fiz0 = _mm_add_pd(fiz0,tz);
1423 fjx0 = _mm_add_pd(fjx0,tx);
1424 fjy0 = _mm_add_pd(fjy0,ty);
1425 fjz0 = _mm_add_pd(fjz0,tz);
1427 /**************************
1428 * CALCULATE INTERACTIONS *
1429 **************************/
1431 /* COULOMB ELECTROSTATICS */
1432 velec = _mm_mul_pd(qq01,rinv01);
1433 felec = _mm_mul_pd(velec,rinvsq01);
1437 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1439 /* Calculate temporary vectorial force */
1440 tx = _mm_mul_pd(fscal,dx01);
1441 ty = _mm_mul_pd(fscal,dy01);
1442 tz = _mm_mul_pd(fscal,dz01);
1444 /* Update vectorial force */
1445 fix0 = _mm_add_pd(fix0,tx);
1446 fiy0 = _mm_add_pd(fiy0,ty);
1447 fiz0 = _mm_add_pd(fiz0,tz);
1449 fjx1 = _mm_add_pd(fjx1,tx);
1450 fjy1 = _mm_add_pd(fjy1,ty);
1451 fjz1 = _mm_add_pd(fjz1,tz);
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1457 /* COULOMB ELECTROSTATICS */
1458 velec = _mm_mul_pd(qq02,rinv02);
1459 felec = _mm_mul_pd(velec,rinvsq02);
1463 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1465 /* Calculate temporary vectorial force */
1466 tx = _mm_mul_pd(fscal,dx02);
1467 ty = _mm_mul_pd(fscal,dy02);
1468 tz = _mm_mul_pd(fscal,dz02);
1470 /* Update vectorial force */
1471 fix0 = _mm_add_pd(fix0,tx);
1472 fiy0 = _mm_add_pd(fiy0,ty);
1473 fiz0 = _mm_add_pd(fiz0,tz);
1475 fjx2 = _mm_add_pd(fjx2,tx);
1476 fjy2 = _mm_add_pd(fjy2,ty);
1477 fjz2 = _mm_add_pd(fjz2,tz);
1479 /**************************
1480 * CALCULATE INTERACTIONS *
1481 **************************/
1483 /* COULOMB ELECTROSTATICS */
1484 velec = _mm_mul_pd(qq10,rinv10);
1485 felec = _mm_mul_pd(velec,rinvsq10);
1489 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1491 /* Calculate temporary vectorial force */
1492 tx = _mm_mul_pd(fscal,dx10);
1493 ty = _mm_mul_pd(fscal,dy10);
1494 tz = _mm_mul_pd(fscal,dz10);
1496 /* Update vectorial force */
1497 fix1 = _mm_add_pd(fix1,tx);
1498 fiy1 = _mm_add_pd(fiy1,ty);
1499 fiz1 = _mm_add_pd(fiz1,tz);
1501 fjx0 = _mm_add_pd(fjx0,tx);
1502 fjy0 = _mm_add_pd(fjy0,ty);
1503 fjz0 = _mm_add_pd(fjz0,tz);
1505 /**************************
1506 * CALCULATE INTERACTIONS *
1507 **************************/
1509 /* COULOMB ELECTROSTATICS */
1510 velec = _mm_mul_pd(qq11,rinv11);
1511 felec = _mm_mul_pd(velec,rinvsq11);
1515 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1517 /* Calculate temporary vectorial force */
1518 tx = _mm_mul_pd(fscal,dx11);
1519 ty = _mm_mul_pd(fscal,dy11);
1520 tz = _mm_mul_pd(fscal,dz11);
1522 /* Update vectorial force */
1523 fix1 = _mm_add_pd(fix1,tx);
1524 fiy1 = _mm_add_pd(fiy1,ty);
1525 fiz1 = _mm_add_pd(fiz1,tz);
1527 fjx1 = _mm_add_pd(fjx1,tx);
1528 fjy1 = _mm_add_pd(fjy1,ty);
1529 fjz1 = _mm_add_pd(fjz1,tz);
1531 /**************************
1532 * CALCULATE INTERACTIONS *
1533 **************************/
1535 /* COULOMB ELECTROSTATICS */
1536 velec = _mm_mul_pd(qq12,rinv12);
1537 felec = _mm_mul_pd(velec,rinvsq12);
1541 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1543 /* Calculate temporary vectorial force */
1544 tx = _mm_mul_pd(fscal,dx12);
1545 ty = _mm_mul_pd(fscal,dy12);
1546 tz = _mm_mul_pd(fscal,dz12);
1548 /* Update vectorial force */
1549 fix1 = _mm_add_pd(fix1,tx);
1550 fiy1 = _mm_add_pd(fiy1,ty);
1551 fiz1 = _mm_add_pd(fiz1,tz);
1553 fjx2 = _mm_add_pd(fjx2,tx);
1554 fjy2 = _mm_add_pd(fjy2,ty);
1555 fjz2 = _mm_add_pd(fjz2,tz);
1557 /**************************
1558 * CALCULATE INTERACTIONS *
1559 **************************/
1561 /* COULOMB ELECTROSTATICS */
1562 velec = _mm_mul_pd(qq20,rinv20);
1563 felec = _mm_mul_pd(velec,rinvsq20);
1567 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1569 /* Calculate temporary vectorial force */
1570 tx = _mm_mul_pd(fscal,dx20);
1571 ty = _mm_mul_pd(fscal,dy20);
1572 tz = _mm_mul_pd(fscal,dz20);
1574 /* Update vectorial force */
1575 fix2 = _mm_add_pd(fix2,tx);
1576 fiy2 = _mm_add_pd(fiy2,ty);
1577 fiz2 = _mm_add_pd(fiz2,tz);
1579 fjx0 = _mm_add_pd(fjx0,tx);
1580 fjy0 = _mm_add_pd(fjy0,ty);
1581 fjz0 = _mm_add_pd(fjz0,tz);
1583 /**************************
1584 * CALCULATE INTERACTIONS *
1585 **************************/
1587 /* COULOMB ELECTROSTATICS */
1588 velec = _mm_mul_pd(qq21,rinv21);
1589 felec = _mm_mul_pd(velec,rinvsq21);
1593 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1595 /* Calculate temporary vectorial force */
1596 tx = _mm_mul_pd(fscal,dx21);
1597 ty = _mm_mul_pd(fscal,dy21);
1598 tz = _mm_mul_pd(fscal,dz21);
1600 /* Update vectorial force */
1601 fix2 = _mm_add_pd(fix2,tx);
1602 fiy2 = _mm_add_pd(fiy2,ty);
1603 fiz2 = _mm_add_pd(fiz2,tz);
1605 fjx1 = _mm_add_pd(fjx1,tx);
1606 fjy1 = _mm_add_pd(fjy1,ty);
1607 fjz1 = _mm_add_pd(fjz1,tz);
1609 /**************************
1610 * CALCULATE INTERACTIONS *
1611 **************************/
1613 /* COULOMB ELECTROSTATICS */
1614 velec = _mm_mul_pd(qq22,rinv22);
1615 felec = _mm_mul_pd(velec,rinvsq22);
1619 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1621 /* Calculate temporary vectorial force */
1622 tx = _mm_mul_pd(fscal,dx22);
1623 ty = _mm_mul_pd(fscal,dy22);
1624 tz = _mm_mul_pd(fscal,dz22);
1626 /* Update vectorial force */
1627 fix2 = _mm_add_pd(fix2,tx);
1628 fiy2 = _mm_add_pd(fiy2,ty);
1629 fiz2 = _mm_add_pd(fiz2,tz);
1631 fjx2 = _mm_add_pd(fjx2,tx);
1632 fjy2 = _mm_add_pd(fjy2,ty);
1633 fjz2 = _mm_add_pd(fjz2,tz);
1635 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1637 /* Inner loop uses 243 flops */
1640 /* End of innermost loop */
1642 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1643 f+i_coord_offset,fshift+i_shift_offset);
1645 /* Increment number of inner iterations */
1646 inneriter += j_index_end - j_index_start;
1648 /* Outer loop uses 18 flops */
1651 /* Increment number of outer iterations */
1654 /* Update outer/inner flops */
1656 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);