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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_128_fma_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
124 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
125 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
127 jq0 = _mm_set1_pd(charge[inr+0]);
128 jq1 = _mm_set1_pd(charge[inr+1]);
129 jq2 = _mm_set1_pd(charge[inr+2]);
130 qq00 = _mm_mul_pd(iq0,jq0);
131 qq01 = _mm_mul_pd(iq0,jq1);
132 qq02 = _mm_mul_pd(iq0,jq2);
133 qq10 = _mm_mul_pd(iq1,jq0);
134 qq11 = _mm_mul_pd(iq1,jq1);
135 qq12 = _mm_mul_pd(iq1,jq2);
136 qq20 = _mm_mul_pd(iq2,jq0);
137 qq21 = _mm_mul_pd(iq2,jq1);
138 qq22 = _mm_mul_pd(iq2,jq2);
140 /* Avoid stupid compiler warnings */
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
166 fix0 = _mm_setzero_pd();
167 fiy0 = _mm_setzero_pd();
168 fiz0 = _mm_setzero_pd();
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();
176 /* Reset potential sums */
177 velecsum = _mm_setzero_pd();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
183 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
189 /* load j atom coordinates */
190 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
191 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
193 /* Calculate displacement vector */
194 dx00 = _mm_sub_pd(ix0,jx0);
195 dy00 = _mm_sub_pd(iy0,jy0);
196 dz00 = _mm_sub_pd(iz0,jz0);
197 dx01 = _mm_sub_pd(ix0,jx1);
198 dy01 = _mm_sub_pd(iy0,jy1);
199 dz01 = _mm_sub_pd(iz0,jz1);
200 dx02 = _mm_sub_pd(ix0,jx2);
201 dy02 = _mm_sub_pd(iy0,jy2);
202 dz02 = _mm_sub_pd(iz0,jz2);
203 dx10 = _mm_sub_pd(ix1,jx0);
204 dy10 = _mm_sub_pd(iy1,jy0);
205 dz10 = _mm_sub_pd(iz1,jz0);
206 dx11 = _mm_sub_pd(ix1,jx1);
207 dy11 = _mm_sub_pd(iy1,jy1);
208 dz11 = _mm_sub_pd(iz1,jz1);
209 dx12 = _mm_sub_pd(ix1,jx2);
210 dy12 = _mm_sub_pd(iy1,jy2);
211 dz12 = _mm_sub_pd(iz1,jz2);
212 dx20 = _mm_sub_pd(ix2,jx0);
213 dy20 = _mm_sub_pd(iy2,jy0);
214 dz20 = _mm_sub_pd(iz2,jz0);
215 dx21 = _mm_sub_pd(ix2,jx1);
216 dy21 = _mm_sub_pd(iy2,jy1);
217 dz21 = _mm_sub_pd(iz2,jz1);
218 dx22 = _mm_sub_pd(ix2,jx2);
219 dy22 = _mm_sub_pd(iy2,jy2);
220 dz22 = _mm_sub_pd(iz2,jz2);
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
224 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
225 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
226 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
227 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
228 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
229 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
230 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
231 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
233 rinv00 = gmx_mm_invsqrt_pd(rsq00);
234 rinv01 = gmx_mm_invsqrt_pd(rsq01);
235 rinv02 = gmx_mm_invsqrt_pd(rsq02);
236 rinv10 = gmx_mm_invsqrt_pd(rsq10);
237 rinv11 = gmx_mm_invsqrt_pd(rsq11);
238 rinv12 = gmx_mm_invsqrt_pd(rsq12);
239 rinv20 = gmx_mm_invsqrt_pd(rsq20);
240 rinv21 = gmx_mm_invsqrt_pd(rsq21);
241 rinv22 = gmx_mm_invsqrt_pd(rsq22);
243 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
244 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
245 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
246 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
247 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
248 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
249 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
250 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
251 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
253 fjx0 = _mm_setzero_pd();
254 fjy0 = _mm_setzero_pd();
255 fjz0 = _mm_setzero_pd();
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();
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 /* COULOMB ELECTROSTATICS */
268 velec = _mm_mul_pd(qq00,rinv00);
269 felec = _mm_mul_pd(velec,rinvsq00);
271 /* Update potential sum for this i atom from the interaction with this j atom. */
272 velecsum = _mm_add_pd(velecsum,velec);
276 /* Update vectorial force */
277 fix0 = _mm_macc_pd(dx00,fscal,fix0);
278 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
279 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
281 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
282 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
283 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
289 /* COULOMB ELECTROSTATICS */
290 velec = _mm_mul_pd(qq01,rinv01);
291 felec = _mm_mul_pd(velec,rinvsq01);
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velecsum = _mm_add_pd(velecsum,velec);
298 /* Update vectorial force */
299 fix0 = _mm_macc_pd(dx01,fscal,fix0);
300 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
301 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
303 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
304 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
305 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 /* COULOMB ELECTROSTATICS */
312 velec = _mm_mul_pd(qq02,rinv02);
313 felec = _mm_mul_pd(velec,rinvsq02);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_pd(velecsum,velec);
320 /* Update vectorial force */
321 fix0 = _mm_macc_pd(dx02,fscal,fix0);
322 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
323 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
325 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
326 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
327 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 /* COULOMB ELECTROSTATICS */
334 velec = _mm_mul_pd(qq10,rinv10);
335 felec = _mm_mul_pd(velec,rinvsq10);
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velecsum = _mm_add_pd(velecsum,velec);
342 /* Update vectorial force */
343 fix1 = _mm_macc_pd(dx10,fscal,fix1);
344 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
345 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
347 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
348 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
349 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 /* COULOMB ELECTROSTATICS */
356 velec = _mm_mul_pd(qq11,rinv11);
357 felec = _mm_mul_pd(velec,rinvsq11);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_pd(velecsum,velec);
364 /* Update vectorial force */
365 fix1 = _mm_macc_pd(dx11,fscal,fix1);
366 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
367 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
369 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
370 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
371 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 /* COULOMB ELECTROSTATICS */
378 velec = _mm_mul_pd(qq12,rinv12);
379 felec = _mm_mul_pd(velec,rinvsq12);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _mm_add_pd(velecsum,velec);
386 /* Update vectorial force */
387 fix1 = _mm_macc_pd(dx12,fscal,fix1);
388 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
389 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
391 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
392 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
393 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 /* COULOMB ELECTROSTATICS */
400 velec = _mm_mul_pd(qq20,rinv20);
401 felec = _mm_mul_pd(velec,rinvsq20);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velecsum = _mm_add_pd(velecsum,velec);
408 /* Update vectorial force */
409 fix2 = _mm_macc_pd(dx20,fscal,fix2);
410 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
411 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
413 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
414 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
415 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 /* COULOMB ELECTROSTATICS */
422 velec = _mm_mul_pd(qq21,rinv21);
423 felec = _mm_mul_pd(velec,rinvsq21);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velecsum = _mm_add_pd(velecsum,velec);
430 /* Update vectorial force */
431 fix2 = _mm_macc_pd(dx21,fscal,fix2);
432 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
433 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
435 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
436 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
437 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 /* COULOMB ELECTROSTATICS */
444 velec = _mm_mul_pd(qq22,rinv22);
445 felec = _mm_mul_pd(velec,rinvsq22);
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _mm_add_pd(velecsum,velec);
452 /* Update vectorial force */
453 fix2 = _mm_macc_pd(dx22,fscal,fix2);
454 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
455 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
457 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
458 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
459 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
461 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
463 /* Inner loop uses 279 flops */
470 j_coord_offsetA = DIM*jnrA;
472 /* load j atom coordinates */
473 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
474 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
476 /* Calculate displacement vector */
477 dx00 = _mm_sub_pd(ix0,jx0);
478 dy00 = _mm_sub_pd(iy0,jy0);
479 dz00 = _mm_sub_pd(iz0,jz0);
480 dx01 = _mm_sub_pd(ix0,jx1);
481 dy01 = _mm_sub_pd(iy0,jy1);
482 dz01 = _mm_sub_pd(iz0,jz1);
483 dx02 = _mm_sub_pd(ix0,jx2);
484 dy02 = _mm_sub_pd(iy0,jy2);
485 dz02 = _mm_sub_pd(iz0,jz2);
486 dx10 = _mm_sub_pd(ix1,jx0);
487 dy10 = _mm_sub_pd(iy1,jy0);
488 dz10 = _mm_sub_pd(iz1,jz0);
489 dx11 = _mm_sub_pd(ix1,jx1);
490 dy11 = _mm_sub_pd(iy1,jy1);
491 dz11 = _mm_sub_pd(iz1,jz1);
492 dx12 = _mm_sub_pd(ix1,jx2);
493 dy12 = _mm_sub_pd(iy1,jy2);
494 dz12 = _mm_sub_pd(iz1,jz2);
495 dx20 = _mm_sub_pd(ix2,jx0);
496 dy20 = _mm_sub_pd(iy2,jy0);
497 dz20 = _mm_sub_pd(iz2,jz0);
498 dx21 = _mm_sub_pd(ix2,jx1);
499 dy21 = _mm_sub_pd(iy2,jy1);
500 dz21 = _mm_sub_pd(iz2,jz1);
501 dx22 = _mm_sub_pd(ix2,jx2);
502 dy22 = _mm_sub_pd(iy2,jy2);
503 dz22 = _mm_sub_pd(iz2,jz2);
505 /* Calculate squared distance and things based on it */
506 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
507 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
508 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
509 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
510 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
511 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
512 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
513 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
514 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
516 rinv00 = gmx_mm_invsqrt_pd(rsq00);
517 rinv01 = gmx_mm_invsqrt_pd(rsq01);
518 rinv02 = gmx_mm_invsqrt_pd(rsq02);
519 rinv10 = gmx_mm_invsqrt_pd(rsq10);
520 rinv11 = gmx_mm_invsqrt_pd(rsq11);
521 rinv12 = gmx_mm_invsqrt_pd(rsq12);
522 rinv20 = gmx_mm_invsqrt_pd(rsq20);
523 rinv21 = gmx_mm_invsqrt_pd(rsq21);
524 rinv22 = gmx_mm_invsqrt_pd(rsq22);
526 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
527 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
528 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
529 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
530 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
531 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
532 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
533 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
534 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
536 fjx0 = _mm_setzero_pd();
537 fjy0 = _mm_setzero_pd();
538 fjz0 = _mm_setzero_pd();
539 fjx1 = _mm_setzero_pd();
540 fjy1 = _mm_setzero_pd();
541 fjz1 = _mm_setzero_pd();
542 fjx2 = _mm_setzero_pd();
543 fjy2 = _mm_setzero_pd();
544 fjz2 = _mm_setzero_pd();
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 /* COULOMB ELECTROSTATICS */
551 velec = _mm_mul_pd(qq00,rinv00);
552 felec = _mm_mul_pd(velec,rinvsq00);
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
556 velecsum = _mm_add_pd(velecsum,velec);
560 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
562 /* Update vectorial force */
563 fix0 = _mm_macc_pd(dx00,fscal,fix0);
564 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
565 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
567 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
568 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
569 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 /* COULOMB ELECTROSTATICS */
576 velec = _mm_mul_pd(qq01,rinv01);
577 felec = _mm_mul_pd(velec,rinvsq01);
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
581 velecsum = _mm_add_pd(velecsum,velec);
585 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
587 /* Update vectorial force */
588 fix0 = _mm_macc_pd(dx01,fscal,fix0);
589 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
590 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
592 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
593 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
594 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 /* COULOMB ELECTROSTATICS */
601 velec = _mm_mul_pd(qq02,rinv02);
602 felec = _mm_mul_pd(velec,rinvsq02);
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
606 velecsum = _mm_add_pd(velecsum,velec);
610 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
612 /* Update vectorial force */
613 fix0 = _mm_macc_pd(dx02,fscal,fix0);
614 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
615 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
617 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
618 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
619 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 /* COULOMB ELECTROSTATICS */
626 velec = _mm_mul_pd(qq10,rinv10);
627 felec = _mm_mul_pd(velec,rinvsq10);
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
631 velecsum = _mm_add_pd(velecsum,velec);
635 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
637 /* Update vectorial force */
638 fix1 = _mm_macc_pd(dx10,fscal,fix1);
639 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
640 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
642 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
643 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
644 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 /* COULOMB ELECTROSTATICS */
651 velec = _mm_mul_pd(qq11,rinv11);
652 felec = _mm_mul_pd(velec,rinvsq11);
654 /* Update potential sum for this i atom from the interaction with this j atom. */
655 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
656 velecsum = _mm_add_pd(velecsum,velec);
660 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
662 /* Update vectorial force */
663 fix1 = _mm_macc_pd(dx11,fscal,fix1);
664 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
665 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
667 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
668 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
669 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
671 /**************************
672 * CALCULATE INTERACTIONS *
673 **************************/
675 /* COULOMB ELECTROSTATICS */
676 velec = _mm_mul_pd(qq12,rinv12);
677 felec = _mm_mul_pd(velec,rinvsq12);
679 /* Update potential sum for this i atom from the interaction with this j atom. */
680 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
681 velecsum = _mm_add_pd(velecsum,velec);
685 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
687 /* Update vectorial force */
688 fix1 = _mm_macc_pd(dx12,fscal,fix1);
689 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
690 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
692 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
693 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
694 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
696 /**************************
697 * CALCULATE INTERACTIONS *
698 **************************/
700 /* COULOMB ELECTROSTATICS */
701 velec = _mm_mul_pd(qq20,rinv20);
702 felec = _mm_mul_pd(velec,rinvsq20);
704 /* Update potential sum for this i atom from the interaction with this j atom. */
705 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
706 velecsum = _mm_add_pd(velecsum,velec);
710 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
712 /* Update vectorial force */
713 fix2 = _mm_macc_pd(dx20,fscal,fix2);
714 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
715 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
717 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
718 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
719 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 /* COULOMB ELECTROSTATICS */
726 velec = _mm_mul_pd(qq21,rinv21);
727 felec = _mm_mul_pd(velec,rinvsq21);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
731 velecsum = _mm_add_pd(velecsum,velec);
735 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
737 /* Update vectorial force */
738 fix2 = _mm_macc_pd(dx21,fscal,fix2);
739 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
740 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
742 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
743 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
744 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
746 /**************************
747 * CALCULATE INTERACTIONS *
748 **************************/
750 /* COULOMB ELECTROSTATICS */
751 velec = _mm_mul_pd(qq22,rinv22);
752 felec = _mm_mul_pd(velec,rinvsq22);
754 /* Update potential sum for this i atom from the interaction with this j atom. */
755 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
756 velecsum = _mm_add_pd(velecsum,velec);
760 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
762 /* Update vectorial force */
763 fix2 = _mm_macc_pd(dx22,fscal,fix2);
764 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
765 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
767 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
768 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
769 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
771 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
773 /* Inner loop uses 279 flops */
776 /* End of innermost loop */
778 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
779 f+i_coord_offset,fshift+i_shift_offset);
782 /* Update potential energies */
783 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
785 /* Increment number of inner iterations */
786 inneriter += j_index_end - j_index_start;
788 /* Outer loop uses 19 flops */
791 /* Increment number of outer iterations */
794 /* Update outer/inner flops */
796 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*279);
799 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_double
800 * Electrostatics interaction: Coulomb
801 * VdW interaction: None
802 * Geometry: Water3-Water3
803 * Calculate force/pot: Force
806 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_double
807 (t_nblist * gmx_restrict nlist,
808 rvec * gmx_restrict xx,
809 rvec * gmx_restrict ff,
810 t_forcerec * gmx_restrict fr,
811 t_mdatoms * gmx_restrict mdatoms,
812 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
813 t_nrnb * gmx_restrict nrnb)
815 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
816 * just 0 for non-waters.
817 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
818 * jnr indices corresponding to data put in the four positions in the SIMD register.
820 int i_shift_offset,i_coord_offset,outeriter,inneriter;
821 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
823 int j_coord_offsetA,j_coord_offsetB;
824 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
826 real *shiftvec,*fshift,*x,*f;
827 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
829 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
831 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
833 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
834 int vdwjidx0A,vdwjidx0B;
835 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
836 int vdwjidx1A,vdwjidx1B;
837 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
838 int vdwjidx2A,vdwjidx2B;
839 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
840 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
841 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
842 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
843 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
844 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
845 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
846 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
847 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
848 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
849 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
851 __m128d dummy_mask,cutoff_mask;
852 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
853 __m128d one = _mm_set1_pd(1.0);
854 __m128d two = _mm_set1_pd(2.0);
860 jindex = nlist->jindex;
862 shiftidx = nlist->shift;
864 shiftvec = fr->shift_vec[0];
865 fshift = fr->fshift[0];
866 facel = _mm_set1_pd(fr->epsfac);
867 charge = mdatoms->chargeA;
869 /* Setup water-specific parameters */
870 inr = nlist->iinr[0];
871 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
872 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
873 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
875 jq0 = _mm_set1_pd(charge[inr+0]);
876 jq1 = _mm_set1_pd(charge[inr+1]);
877 jq2 = _mm_set1_pd(charge[inr+2]);
878 qq00 = _mm_mul_pd(iq0,jq0);
879 qq01 = _mm_mul_pd(iq0,jq1);
880 qq02 = _mm_mul_pd(iq0,jq2);
881 qq10 = _mm_mul_pd(iq1,jq0);
882 qq11 = _mm_mul_pd(iq1,jq1);
883 qq12 = _mm_mul_pd(iq1,jq2);
884 qq20 = _mm_mul_pd(iq2,jq0);
885 qq21 = _mm_mul_pd(iq2,jq1);
886 qq22 = _mm_mul_pd(iq2,jq2);
888 /* Avoid stupid compiler warnings */
896 /* Start outer loop over neighborlists */
897 for(iidx=0; iidx<nri; iidx++)
899 /* Load shift vector for this list */
900 i_shift_offset = DIM*shiftidx[iidx];
902 /* Load limits for loop over neighbors */
903 j_index_start = jindex[iidx];
904 j_index_end = jindex[iidx+1];
906 /* Get outer coordinate index */
908 i_coord_offset = DIM*inr;
910 /* Load i particle coords and add shift vector */
911 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
912 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
914 fix0 = _mm_setzero_pd();
915 fiy0 = _mm_setzero_pd();
916 fiz0 = _mm_setzero_pd();
917 fix1 = _mm_setzero_pd();
918 fiy1 = _mm_setzero_pd();
919 fiz1 = _mm_setzero_pd();
920 fix2 = _mm_setzero_pd();
921 fiy2 = _mm_setzero_pd();
922 fiz2 = _mm_setzero_pd();
924 /* Start inner kernel loop */
925 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
928 /* Get j neighbor index, and coordinate index */
931 j_coord_offsetA = DIM*jnrA;
932 j_coord_offsetB = DIM*jnrB;
934 /* load j atom coordinates */
935 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
936 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
938 /* Calculate displacement vector */
939 dx00 = _mm_sub_pd(ix0,jx0);
940 dy00 = _mm_sub_pd(iy0,jy0);
941 dz00 = _mm_sub_pd(iz0,jz0);
942 dx01 = _mm_sub_pd(ix0,jx1);
943 dy01 = _mm_sub_pd(iy0,jy1);
944 dz01 = _mm_sub_pd(iz0,jz1);
945 dx02 = _mm_sub_pd(ix0,jx2);
946 dy02 = _mm_sub_pd(iy0,jy2);
947 dz02 = _mm_sub_pd(iz0,jz2);
948 dx10 = _mm_sub_pd(ix1,jx0);
949 dy10 = _mm_sub_pd(iy1,jy0);
950 dz10 = _mm_sub_pd(iz1,jz0);
951 dx11 = _mm_sub_pd(ix1,jx1);
952 dy11 = _mm_sub_pd(iy1,jy1);
953 dz11 = _mm_sub_pd(iz1,jz1);
954 dx12 = _mm_sub_pd(ix1,jx2);
955 dy12 = _mm_sub_pd(iy1,jy2);
956 dz12 = _mm_sub_pd(iz1,jz2);
957 dx20 = _mm_sub_pd(ix2,jx0);
958 dy20 = _mm_sub_pd(iy2,jy0);
959 dz20 = _mm_sub_pd(iz2,jz0);
960 dx21 = _mm_sub_pd(ix2,jx1);
961 dy21 = _mm_sub_pd(iy2,jy1);
962 dz21 = _mm_sub_pd(iz2,jz1);
963 dx22 = _mm_sub_pd(ix2,jx2);
964 dy22 = _mm_sub_pd(iy2,jy2);
965 dz22 = _mm_sub_pd(iz2,jz2);
967 /* Calculate squared distance and things based on it */
968 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
969 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
970 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
971 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
972 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
973 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
974 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
975 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
976 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
978 rinv00 = gmx_mm_invsqrt_pd(rsq00);
979 rinv01 = gmx_mm_invsqrt_pd(rsq01);
980 rinv02 = gmx_mm_invsqrt_pd(rsq02);
981 rinv10 = gmx_mm_invsqrt_pd(rsq10);
982 rinv11 = gmx_mm_invsqrt_pd(rsq11);
983 rinv12 = gmx_mm_invsqrt_pd(rsq12);
984 rinv20 = gmx_mm_invsqrt_pd(rsq20);
985 rinv21 = gmx_mm_invsqrt_pd(rsq21);
986 rinv22 = gmx_mm_invsqrt_pd(rsq22);
988 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
989 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
990 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
991 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
992 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
993 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
994 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
995 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
996 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
998 fjx0 = _mm_setzero_pd();
999 fjy0 = _mm_setzero_pd();
1000 fjz0 = _mm_setzero_pd();
1001 fjx1 = _mm_setzero_pd();
1002 fjy1 = _mm_setzero_pd();
1003 fjz1 = _mm_setzero_pd();
1004 fjx2 = _mm_setzero_pd();
1005 fjy2 = _mm_setzero_pd();
1006 fjz2 = _mm_setzero_pd();
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 /* COULOMB ELECTROSTATICS */
1013 velec = _mm_mul_pd(qq00,rinv00);
1014 felec = _mm_mul_pd(velec,rinvsq00);
1018 /* Update vectorial force */
1019 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1020 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1021 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1023 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1024 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1025 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1027 /**************************
1028 * CALCULATE INTERACTIONS *
1029 **************************/
1031 /* COULOMB ELECTROSTATICS */
1032 velec = _mm_mul_pd(qq01,rinv01);
1033 felec = _mm_mul_pd(velec,rinvsq01);
1037 /* Update vectorial force */
1038 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1039 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1040 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1042 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1043 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1044 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 /* COULOMB ELECTROSTATICS */
1051 velec = _mm_mul_pd(qq02,rinv02);
1052 felec = _mm_mul_pd(velec,rinvsq02);
1056 /* Update vectorial force */
1057 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1058 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1059 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1061 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1062 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1063 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 /* COULOMB ELECTROSTATICS */
1070 velec = _mm_mul_pd(qq10,rinv10);
1071 felec = _mm_mul_pd(velec,rinvsq10);
1075 /* Update vectorial force */
1076 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1077 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1078 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1080 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1081 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1082 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1084 /**************************
1085 * CALCULATE INTERACTIONS *
1086 **************************/
1088 /* COULOMB ELECTROSTATICS */
1089 velec = _mm_mul_pd(qq11,rinv11);
1090 felec = _mm_mul_pd(velec,rinvsq11);
1094 /* Update vectorial force */
1095 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1096 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1097 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1099 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1100 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1101 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1103 /**************************
1104 * CALCULATE INTERACTIONS *
1105 **************************/
1107 /* COULOMB ELECTROSTATICS */
1108 velec = _mm_mul_pd(qq12,rinv12);
1109 felec = _mm_mul_pd(velec,rinvsq12);
1113 /* Update vectorial force */
1114 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1115 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1116 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1118 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1119 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1120 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 /* COULOMB ELECTROSTATICS */
1127 velec = _mm_mul_pd(qq20,rinv20);
1128 felec = _mm_mul_pd(velec,rinvsq20);
1132 /* Update vectorial force */
1133 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1134 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1135 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1137 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1138 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1139 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 /* COULOMB ELECTROSTATICS */
1146 velec = _mm_mul_pd(qq21,rinv21);
1147 felec = _mm_mul_pd(velec,rinvsq21);
1151 /* Update vectorial force */
1152 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1153 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1154 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1156 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1157 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1158 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1160 /**************************
1161 * CALCULATE INTERACTIONS *
1162 **************************/
1164 /* COULOMB ELECTROSTATICS */
1165 velec = _mm_mul_pd(qq22,rinv22);
1166 felec = _mm_mul_pd(velec,rinvsq22);
1170 /* Update vectorial force */
1171 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1172 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1173 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1175 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1176 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1177 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1179 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1181 /* Inner loop uses 270 flops */
1184 if(jidx<j_index_end)
1188 j_coord_offsetA = DIM*jnrA;
1190 /* load j atom coordinates */
1191 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1192 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1194 /* Calculate displacement vector */
1195 dx00 = _mm_sub_pd(ix0,jx0);
1196 dy00 = _mm_sub_pd(iy0,jy0);
1197 dz00 = _mm_sub_pd(iz0,jz0);
1198 dx01 = _mm_sub_pd(ix0,jx1);
1199 dy01 = _mm_sub_pd(iy0,jy1);
1200 dz01 = _mm_sub_pd(iz0,jz1);
1201 dx02 = _mm_sub_pd(ix0,jx2);
1202 dy02 = _mm_sub_pd(iy0,jy2);
1203 dz02 = _mm_sub_pd(iz0,jz2);
1204 dx10 = _mm_sub_pd(ix1,jx0);
1205 dy10 = _mm_sub_pd(iy1,jy0);
1206 dz10 = _mm_sub_pd(iz1,jz0);
1207 dx11 = _mm_sub_pd(ix1,jx1);
1208 dy11 = _mm_sub_pd(iy1,jy1);
1209 dz11 = _mm_sub_pd(iz1,jz1);
1210 dx12 = _mm_sub_pd(ix1,jx2);
1211 dy12 = _mm_sub_pd(iy1,jy2);
1212 dz12 = _mm_sub_pd(iz1,jz2);
1213 dx20 = _mm_sub_pd(ix2,jx0);
1214 dy20 = _mm_sub_pd(iy2,jy0);
1215 dz20 = _mm_sub_pd(iz2,jz0);
1216 dx21 = _mm_sub_pd(ix2,jx1);
1217 dy21 = _mm_sub_pd(iy2,jy1);
1218 dz21 = _mm_sub_pd(iz2,jz1);
1219 dx22 = _mm_sub_pd(ix2,jx2);
1220 dy22 = _mm_sub_pd(iy2,jy2);
1221 dz22 = _mm_sub_pd(iz2,jz2);
1223 /* Calculate squared distance and things based on it */
1224 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1225 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1226 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1227 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1228 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1229 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1230 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1231 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1232 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1234 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1235 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1236 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1237 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1238 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1239 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1240 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1241 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1242 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1244 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1245 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1246 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1247 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1248 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1249 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1250 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1251 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1252 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1254 fjx0 = _mm_setzero_pd();
1255 fjy0 = _mm_setzero_pd();
1256 fjz0 = _mm_setzero_pd();
1257 fjx1 = _mm_setzero_pd();
1258 fjy1 = _mm_setzero_pd();
1259 fjz1 = _mm_setzero_pd();
1260 fjx2 = _mm_setzero_pd();
1261 fjy2 = _mm_setzero_pd();
1262 fjz2 = _mm_setzero_pd();
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 /* COULOMB ELECTROSTATICS */
1269 velec = _mm_mul_pd(qq00,rinv00);
1270 felec = _mm_mul_pd(velec,rinvsq00);
1274 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1276 /* Update vectorial force */
1277 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1278 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1279 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1281 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1282 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1283 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 /* COULOMB ELECTROSTATICS */
1290 velec = _mm_mul_pd(qq01,rinv01);
1291 felec = _mm_mul_pd(velec,rinvsq01);
1295 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1297 /* Update vectorial force */
1298 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1299 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1300 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1302 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1303 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1304 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1310 /* COULOMB ELECTROSTATICS */
1311 velec = _mm_mul_pd(qq02,rinv02);
1312 felec = _mm_mul_pd(velec,rinvsq02);
1316 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1318 /* Update vectorial force */
1319 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1320 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1321 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1323 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1324 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1325 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1327 /**************************
1328 * CALCULATE INTERACTIONS *
1329 **************************/
1331 /* COULOMB ELECTROSTATICS */
1332 velec = _mm_mul_pd(qq10,rinv10);
1333 felec = _mm_mul_pd(velec,rinvsq10);
1337 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1339 /* Update vectorial force */
1340 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1341 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1342 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1344 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1345 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1346 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 /* COULOMB ELECTROSTATICS */
1353 velec = _mm_mul_pd(qq11,rinv11);
1354 felec = _mm_mul_pd(velec,rinvsq11);
1358 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1360 /* Update vectorial force */
1361 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1362 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1363 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1365 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1366 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1367 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 /* COULOMB ELECTROSTATICS */
1374 velec = _mm_mul_pd(qq12,rinv12);
1375 felec = _mm_mul_pd(velec,rinvsq12);
1379 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1381 /* Update vectorial force */
1382 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1383 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1384 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1386 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1387 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1388 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 /* COULOMB ELECTROSTATICS */
1395 velec = _mm_mul_pd(qq20,rinv20);
1396 felec = _mm_mul_pd(velec,rinvsq20);
1400 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1402 /* Update vectorial force */
1403 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1404 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1405 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1407 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1408 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1409 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1411 /**************************
1412 * CALCULATE INTERACTIONS *
1413 **************************/
1415 /* COULOMB ELECTROSTATICS */
1416 velec = _mm_mul_pd(qq21,rinv21);
1417 felec = _mm_mul_pd(velec,rinvsq21);
1421 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1423 /* Update vectorial force */
1424 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1425 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1426 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1428 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1429 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1430 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1432 /**************************
1433 * CALCULATE INTERACTIONS *
1434 **************************/
1436 /* COULOMB ELECTROSTATICS */
1437 velec = _mm_mul_pd(qq22,rinv22);
1438 felec = _mm_mul_pd(velec,rinvsq22);
1442 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1444 /* Update vectorial force */
1445 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1446 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1447 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1449 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1450 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1451 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1453 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1455 /* Inner loop uses 270 flops */
1458 /* End of innermost loop */
1460 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1461 f+i_coord_offset,fshift+i_shift_offset);
1463 /* Increment number of inner iterations */
1464 inneriter += j_index_end - j_index_start;
1466 /* Outer loop uses 18 flops */
1469 /* Increment number of outer iterations */
1472 /* Update outer/inner flops */
1474 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);