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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_128_fma_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_avx_128_fma_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 /* Update vectorial force */
279 fix0 = _mm_macc_pd(dx00,fscal,fix0);
280 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
281 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
283 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
284 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
285 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 /* COULOMB ELECTROSTATICS */
292 velec = _mm_mul_pd(qq01,rinv01);
293 felec = _mm_mul_pd(velec,rinvsq01);
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_pd(velecsum,velec);
300 /* Update vectorial force */
301 fix0 = _mm_macc_pd(dx01,fscal,fix0);
302 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
303 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
305 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
306 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
307 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 /* COULOMB ELECTROSTATICS */
314 velec = _mm_mul_pd(qq02,rinv02);
315 felec = _mm_mul_pd(velec,rinvsq02);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velecsum = _mm_add_pd(velecsum,velec);
322 /* Update vectorial force */
323 fix0 = _mm_macc_pd(dx02,fscal,fix0);
324 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
325 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
327 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
328 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
329 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 /* COULOMB ELECTROSTATICS */
336 velec = _mm_mul_pd(qq10,rinv10);
337 felec = _mm_mul_pd(velec,rinvsq10);
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _mm_add_pd(velecsum,velec);
344 /* Update vectorial force */
345 fix1 = _mm_macc_pd(dx10,fscal,fix1);
346 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
347 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
349 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
350 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
351 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 /* COULOMB ELECTROSTATICS */
358 velec = _mm_mul_pd(qq11,rinv11);
359 felec = _mm_mul_pd(velec,rinvsq11);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm_add_pd(velecsum,velec);
366 /* Update vectorial force */
367 fix1 = _mm_macc_pd(dx11,fscal,fix1);
368 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
369 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
371 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
372 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
373 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 /* COULOMB ELECTROSTATICS */
380 velec = _mm_mul_pd(qq12,rinv12);
381 felec = _mm_mul_pd(velec,rinvsq12);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _mm_add_pd(velecsum,velec);
388 /* Update vectorial force */
389 fix1 = _mm_macc_pd(dx12,fscal,fix1);
390 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
391 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
393 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
394 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
395 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 /* COULOMB ELECTROSTATICS */
402 velec = _mm_mul_pd(qq20,rinv20);
403 felec = _mm_mul_pd(velec,rinvsq20);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velecsum = _mm_add_pd(velecsum,velec);
410 /* Update vectorial force */
411 fix2 = _mm_macc_pd(dx20,fscal,fix2);
412 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
413 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
415 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
416 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
417 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 /* COULOMB ELECTROSTATICS */
424 velec = _mm_mul_pd(qq21,rinv21);
425 felec = _mm_mul_pd(velec,rinvsq21);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _mm_add_pd(velecsum,velec);
432 /* Update vectorial force */
433 fix2 = _mm_macc_pd(dx21,fscal,fix2);
434 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
435 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
437 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
438 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
439 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 /* COULOMB ELECTROSTATICS */
446 velec = _mm_mul_pd(qq22,rinv22);
447 felec = _mm_mul_pd(velec,rinvsq22);
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _mm_add_pd(velecsum,velec);
454 /* Update vectorial force */
455 fix2 = _mm_macc_pd(dx22,fscal,fix2);
456 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
457 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
459 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
460 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
461 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
463 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
465 /* Inner loop uses 279 flops */
472 j_coord_offsetA = DIM*jnrA;
474 /* load j atom coordinates */
475 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
476 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
478 /* Calculate displacement vector */
479 dx00 = _mm_sub_pd(ix0,jx0);
480 dy00 = _mm_sub_pd(iy0,jy0);
481 dz00 = _mm_sub_pd(iz0,jz0);
482 dx01 = _mm_sub_pd(ix0,jx1);
483 dy01 = _mm_sub_pd(iy0,jy1);
484 dz01 = _mm_sub_pd(iz0,jz1);
485 dx02 = _mm_sub_pd(ix0,jx2);
486 dy02 = _mm_sub_pd(iy0,jy2);
487 dz02 = _mm_sub_pd(iz0,jz2);
488 dx10 = _mm_sub_pd(ix1,jx0);
489 dy10 = _mm_sub_pd(iy1,jy0);
490 dz10 = _mm_sub_pd(iz1,jz0);
491 dx11 = _mm_sub_pd(ix1,jx1);
492 dy11 = _mm_sub_pd(iy1,jy1);
493 dz11 = _mm_sub_pd(iz1,jz1);
494 dx12 = _mm_sub_pd(ix1,jx2);
495 dy12 = _mm_sub_pd(iy1,jy2);
496 dz12 = _mm_sub_pd(iz1,jz2);
497 dx20 = _mm_sub_pd(ix2,jx0);
498 dy20 = _mm_sub_pd(iy2,jy0);
499 dz20 = _mm_sub_pd(iz2,jz0);
500 dx21 = _mm_sub_pd(ix2,jx1);
501 dy21 = _mm_sub_pd(iy2,jy1);
502 dz21 = _mm_sub_pd(iz2,jz1);
503 dx22 = _mm_sub_pd(ix2,jx2);
504 dy22 = _mm_sub_pd(iy2,jy2);
505 dz22 = _mm_sub_pd(iz2,jz2);
507 /* Calculate squared distance and things based on it */
508 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
509 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
510 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
511 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
512 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
513 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
514 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
515 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
516 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
518 rinv00 = gmx_mm_invsqrt_pd(rsq00);
519 rinv01 = gmx_mm_invsqrt_pd(rsq01);
520 rinv02 = gmx_mm_invsqrt_pd(rsq02);
521 rinv10 = gmx_mm_invsqrt_pd(rsq10);
522 rinv11 = gmx_mm_invsqrt_pd(rsq11);
523 rinv12 = gmx_mm_invsqrt_pd(rsq12);
524 rinv20 = gmx_mm_invsqrt_pd(rsq20);
525 rinv21 = gmx_mm_invsqrt_pd(rsq21);
526 rinv22 = gmx_mm_invsqrt_pd(rsq22);
528 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
529 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
530 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
531 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
532 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
533 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
534 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
535 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
536 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
538 fjx0 = _mm_setzero_pd();
539 fjy0 = _mm_setzero_pd();
540 fjz0 = _mm_setzero_pd();
541 fjx1 = _mm_setzero_pd();
542 fjy1 = _mm_setzero_pd();
543 fjz1 = _mm_setzero_pd();
544 fjx2 = _mm_setzero_pd();
545 fjy2 = _mm_setzero_pd();
546 fjz2 = _mm_setzero_pd();
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 /* COULOMB ELECTROSTATICS */
553 velec = _mm_mul_pd(qq00,rinv00);
554 felec = _mm_mul_pd(velec,rinvsq00);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
564 /* Update vectorial force */
565 fix0 = _mm_macc_pd(dx00,fscal,fix0);
566 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
567 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
569 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
570 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
571 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 /* COULOMB ELECTROSTATICS */
578 velec = _mm_mul_pd(qq01,rinv01);
579 felec = _mm_mul_pd(velec,rinvsq01);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
583 velecsum = _mm_add_pd(velecsum,velec);
587 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
589 /* Update vectorial force */
590 fix0 = _mm_macc_pd(dx01,fscal,fix0);
591 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
592 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
594 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
595 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
596 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 /* COULOMB ELECTROSTATICS */
603 velec = _mm_mul_pd(qq02,rinv02);
604 felec = _mm_mul_pd(velec,rinvsq02);
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
608 velecsum = _mm_add_pd(velecsum,velec);
612 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
614 /* Update vectorial force */
615 fix0 = _mm_macc_pd(dx02,fscal,fix0);
616 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
617 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
619 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
620 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
621 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 /* COULOMB ELECTROSTATICS */
628 velec = _mm_mul_pd(qq10,rinv10);
629 felec = _mm_mul_pd(velec,rinvsq10);
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 /* Update vectorial force */
640 fix1 = _mm_macc_pd(dx10,fscal,fix1);
641 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
642 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
644 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
645 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
646 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 /* COULOMB ELECTROSTATICS */
653 velec = _mm_mul_pd(qq11,rinv11);
654 felec = _mm_mul_pd(velec,rinvsq11);
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
658 velecsum = _mm_add_pd(velecsum,velec);
662 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
664 /* Update vectorial force */
665 fix1 = _mm_macc_pd(dx11,fscal,fix1);
666 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
667 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
669 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
670 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
671 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
677 /* COULOMB ELECTROSTATICS */
678 velec = _mm_mul_pd(qq12,rinv12);
679 felec = _mm_mul_pd(velec,rinvsq12);
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
683 velecsum = _mm_add_pd(velecsum,velec);
687 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
689 /* Update vectorial force */
690 fix1 = _mm_macc_pd(dx12,fscal,fix1);
691 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
692 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
694 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
695 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
696 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 /* COULOMB ELECTROSTATICS */
703 velec = _mm_mul_pd(qq20,rinv20);
704 felec = _mm_mul_pd(velec,rinvsq20);
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
708 velecsum = _mm_add_pd(velecsum,velec);
712 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
714 /* Update vectorial force */
715 fix2 = _mm_macc_pd(dx20,fscal,fix2);
716 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
717 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
719 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
720 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
721 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
723 /**************************
724 * CALCULATE INTERACTIONS *
725 **************************/
727 /* COULOMB ELECTROSTATICS */
728 velec = _mm_mul_pd(qq21,rinv21);
729 felec = _mm_mul_pd(velec,rinvsq21);
731 /* Update potential sum for this i atom from the interaction with this j atom. */
732 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
733 velecsum = _mm_add_pd(velecsum,velec);
737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
739 /* Update vectorial force */
740 fix2 = _mm_macc_pd(dx21,fscal,fix2);
741 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
742 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
744 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
745 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
746 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
748 /**************************
749 * CALCULATE INTERACTIONS *
750 **************************/
752 /* COULOMB ELECTROSTATICS */
753 velec = _mm_mul_pd(qq22,rinv22);
754 felec = _mm_mul_pd(velec,rinvsq22);
756 /* Update potential sum for this i atom from the interaction with this j atom. */
757 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
758 velecsum = _mm_add_pd(velecsum,velec);
762 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
764 /* Update vectorial force */
765 fix2 = _mm_macc_pd(dx22,fscal,fix2);
766 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
767 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
769 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
770 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
771 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
773 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
775 /* Inner loop uses 279 flops */
778 /* End of innermost loop */
780 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
781 f+i_coord_offset,fshift+i_shift_offset);
784 /* Update potential energies */
785 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
787 /* Increment number of inner iterations */
788 inneriter += j_index_end - j_index_start;
790 /* Outer loop uses 19 flops */
793 /* Increment number of outer iterations */
796 /* Update outer/inner flops */
798 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*279);
801 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_double
802 * Electrostatics interaction: Coulomb
803 * VdW interaction: None
804 * Geometry: Water3-Water3
805 * Calculate force/pot: Force
808 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_double
809 (t_nblist * gmx_restrict nlist,
810 rvec * gmx_restrict xx,
811 rvec * gmx_restrict ff,
812 t_forcerec * gmx_restrict fr,
813 t_mdatoms * gmx_restrict mdatoms,
814 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
815 t_nrnb * gmx_restrict nrnb)
817 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
818 * just 0 for non-waters.
819 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
820 * jnr indices corresponding to data put in the four positions in the SIMD register.
822 int i_shift_offset,i_coord_offset,outeriter,inneriter;
823 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
825 int j_coord_offsetA,j_coord_offsetB;
826 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
828 real *shiftvec,*fshift,*x,*f;
829 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
831 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
833 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
835 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
836 int vdwjidx0A,vdwjidx0B;
837 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
838 int vdwjidx1A,vdwjidx1B;
839 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
840 int vdwjidx2A,vdwjidx2B;
841 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
842 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
843 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
844 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
845 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
846 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
847 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
848 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
849 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
850 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
851 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
853 __m128d dummy_mask,cutoff_mask;
854 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
855 __m128d one = _mm_set1_pd(1.0);
856 __m128d two = _mm_set1_pd(2.0);
862 jindex = nlist->jindex;
864 shiftidx = nlist->shift;
866 shiftvec = fr->shift_vec[0];
867 fshift = fr->fshift[0];
868 facel = _mm_set1_pd(fr->epsfac);
869 charge = mdatoms->chargeA;
871 /* Setup water-specific parameters */
872 inr = nlist->iinr[0];
873 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
874 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
875 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
877 jq0 = _mm_set1_pd(charge[inr+0]);
878 jq1 = _mm_set1_pd(charge[inr+1]);
879 jq2 = _mm_set1_pd(charge[inr+2]);
880 qq00 = _mm_mul_pd(iq0,jq0);
881 qq01 = _mm_mul_pd(iq0,jq1);
882 qq02 = _mm_mul_pd(iq0,jq2);
883 qq10 = _mm_mul_pd(iq1,jq0);
884 qq11 = _mm_mul_pd(iq1,jq1);
885 qq12 = _mm_mul_pd(iq1,jq2);
886 qq20 = _mm_mul_pd(iq2,jq0);
887 qq21 = _mm_mul_pd(iq2,jq1);
888 qq22 = _mm_mul_pd(iq2,jq2);
890 /* Avoid stupid compiler warnings */
898 /* Start outer loop over neighborlists */
899 for(iidx=0; iidx<nri; iidx++)
901 /* Load shift vector for this list */
902 i_shift_offset = DIM*shiftidx[iidx];
904 /* Load limits for loop over neighbors */
905 j_index_start = jindex[iidx];
906 j_index_end = jindex[iidx+1];
908 /* Get outer coordinate index */
910 i_coord_offset = DIM*inr;
912 /* Load i particle coords and add shift vector */
913 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
914 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
916 fix0 = _mm_setzero_pd();
917 fiy0 = _mm_setzero_pd();
918 fiz0 = _mm_setzero_pd();
919 fix1 = _mm_setzero_pd();
920 fiy1 = _mm_setzero_pd();
921 fiz1 = _mm_setzero_pd();
922 fix2 = _mm_setzero_pd();
923 fiy2 = _mm_setzero_pd();
924 fiz2 = _mm_setzero_pd();
926 /* Start inner kernel loop */
927 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
930 /* Get j neighbor index, and coordinate index */
933 j_coord_offsetA = DIM*jnrA;
934 j_coord_offsetB = DIM*jnrB;
936 /* load j atom coordinates */
937 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
938 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
940 /* Calculate displacement vector */
941 dx00 = _mm_sub_pd(ix0,jx0);
942 dy00 = _mm_sub_pd(iy0,jy0);
943 dz00 = _mm_sub_pd(iz0,jz0);
944 dx01 = _mm_sub_pd(ix0,jx1);
945 dy01 = _mm_sub_pd(iy0,jy1);
946 dz01 = _mm_sub_pd(iz0,jz1);
947 dx02 = _mm_sub_pd(ix0,jx2);
948 dy02 = _mm_sub_pd(iy0,jy2);
949 dz02 = _mm_sub_pd(iz0,jz2);
950 dx10 = _mm_sub_pd(ix1,jx0);
951 dy10 = _mm_sub_pd(iy1,jy0);
952 dz10 = _mm_sub_pd(iz1,jz0);
953 dx11 = _mm_sub_pd(ix1,jx1);
954 dy11 = _mm_sub_pd(iy1,jy1);
955 dz11 = _mm_sub_pd(iz1,jz1);
956 dx12 = _mm_sub_pd(ix1,jx2);
957 dy12 = _mm_sub_pd(iy1,jy2);
958 dz12 = _mm_sub_pd(iz1,jz2);
959 dx20 = _mm_sub_pd(ix2,jx0);
960 dy20 = _mm_sub_pd(iy2,jy0);
961 dz20 = _mm_sub_pd(iz2,jz0);
962 dx21 = _mm_sub_pd(ix2,jx1);
963 dy21 = _mm_sub_pd(iy2,jy1);
964 dz21 = _mm_sub_pd(iz2,jz1);
965 dx22 = _mm_sub_pd(ix2,jx2);
966 dy22 = _mm_sub_pd(iy2,jy2);
967 dz22 = _mm_sub_pd(iz2,jz2);
969 /* Calculate squared distance and things based on it */
970 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
971 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
972 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
973 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
974 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
975 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
976 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
977 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
978 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
980 rinv00 = gmx_mm_invsqrt_pd(rsq00);
981 rinv01 = gmx_mm_invsqrt_pd(rsq01);
982 rinv02 = gmx_mm_invsqrt_pd(rsq02);
983 rinv10 = gmx_mm_invsqrt_pd(rsq10);
984 rinv11 = gmx_mm_invsqrt_pd(rsq11);
985 rinv12 = gmx_mm_invsqrt_pd(rsq12);
986 rinv20 = gmx_mm_invsqrt_pd(rsq20);
987 rinv21 = gmx_mm_invsqrt_pd(rsq21);
988 rinv22 = gmx_mm_invsqrt_pd(rsq22);
990 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
991 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
992 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
993 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
994 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
995 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
996 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
997 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
998 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1000 fjx0 = _mm_setzero_pd();
1001 fjy0 = _mm_setzero_pd();
1002 fjz0 = _mm_setzero_pd();
1003 fjx1 = _mm_setzero_pd();
1004 fjy1 = _mm_setzero_pd();
1005 fjz1 = _mm_setzero_pd();
1006 fjx2 = _mm_setzero_pd();
1007 fjy2 = _mm_setzero_pd();
1008 fjz2 = _mm_setzero_pd();
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 /* COULOMB ELECTROSTATICS */
1015 velec = _mm_mul_pd(qq00,rinv00);
1016 felec = _mm_mul_pd(velec,rinvsq00);
1020 /* Update vectorial force */
1021 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1022 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1023 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1025 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1026 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1027 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1029 /**************************
1030 * CALCULATE INTERACTIONS *
1031 **************************/
1033 /* COULOMB ELECTROSTATICS */
1034 velec = _mm_mul_pd(qq01,rinv01);
1035 felec = _mm_mul_pd(velec,rinvsq01);
1039 /* Update vectorial force */
1040 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1041 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1042 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1044 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1045 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1046 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 /* COULOMB ELECTROSTATICS */
1053 velec = _mm_mul_pd(qq02,rinv02);
1054 felec = _mm_mul_pd(velec,rinvsq02);
1058 /* Update vectorial force */
1059 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1060 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1061 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1063 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1064 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1065 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 /* COULOMB ELECTROSTATICS */
1072 velec = _mm_mul_pd(qq10,rinv10);
1073 felec = _mm_mul_pd(velec,rinvsq10);
1077 /* Update vectorial force */
1078 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1079 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1080 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1082 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1083 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1084 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 /* COULOMB ELECTROSTATICS */
1091 velec = _mm_mul_pd(qq11,rinv11);
1092 felec = _mm_mul_pd(velec,rinvsq11);
1096 /* Update vectorial force */
1097 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1098 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1099 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1101 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1102 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1103 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 /* COULOMB ELECTROSTATICS */
1110 velec = _mm_mul_pd(qq12,rinv12);
1111 felec = _mm_mul_pd(velec,rinvsq12);
1115 /* Update vectorial force */
1116 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1117 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1118 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1120 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1121 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1122 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 /* COULOMB ELECTROSTATICS */
1129 velec = _mm_mul_pd(qq20,rinv20);
1130 felec = _mm_mul_pd(velec,rinvsq20);
1134 /* Update vectorial force */
1135 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1136 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1137 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1139 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1140 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1141 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1143 /**************************
1144 * CALCULATE INTERACTIONS *
1145 **************************/
1147 /* COULOMB ELECTROSTATICS */
1148 velec = _mm_mul_pd(qq21,rinv21);
1149 felec = _mm_mul_pd(velec,rinvsq21);
1153 /* Update vectorial force */
1154 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1155 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1156 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1158 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1159 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1160 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 /* COULOMB ELECTROSTATICS */
1167 velec = _mm_mul_pd(qq22,rinv22);
1168 felec = _mm_mul_pd(velec,rinvsq22);
1172 /* Update vectorial force */
1173 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1174 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1175 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1177 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1178 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1179 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1181 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1183 /* Inner loop uses 270 flops */
1186 if(jidx<j_index_end)
1190 j_coord_offsetA = DIM*jnrA;
1192 /* load j atom coordinates */
1193 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1194 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1196 /* Calculate displacement vector */
1197 dx00 = _mm_sub_pd(ix0,jx0);
1198 dy00 = _mm_sub_pd(iy0,jy0);
1199 dz00 = _mm_sub_pd(iz0,jz0);
1200 dx01 = _mm_sub_pd(ix0,jx1);
1201 dy01 = _mm_sub_pd(iy0,jy1);
1202 dz01 = _mm_sub_pd(iz0,jz1);
1203 dx02 = _mm_sub_pd(ix0,jx2);
1204 dy02 = _mm_sub_pd(iy0,jy2);
1205 dz02 = _mm_sub_pd(iz0,jz2);
1206 dx10 = _mm_sub_pd(ix1,jx0);
1207 dy10 = _mm_sub_pd(iy1,jy0);
1208 dz10 = _mm_sub_pd(iz1,jz0);
1209 dx11 = _mm_sub_pd(ix1,jx1);
1210 dy11 = _mm_sub_pd(iy1,jy1);
1211 dz11 = _mm_sub_pd(iz1,jz1);
1212 dx12 = _mm_sub_pd(ix1,jx2);
1213 dy12 = _mm_sub_pd(iy1,jy2);
1214 dz12 = _mm_sub_pd(iz1,jz2);
1215 dx20 = _mm_sub_pd(ix2,jx0);
1216 dy20 = _mm_sub_pd(iy2,jy0);
1217 dz20 = _mm_sub_pd(iz2,jz0);
1218 dx21 = _mm_sub_pd(ix2,jx1);
1219 dy21 = _mm_sub_pd(iy2,jy1);
1220 dz21 = _mm_sub_pd(iz2,jz1);
1221 dx22 = _mm_sub_pd(ix2,jx2);
1222 dy22 = _mm_sub_pd(iy2,jy2);
1223 dz22 = _mm_sub_pd(iz2,jz2);
1225 /* Calculate squared distance and things based on it */
1226 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1227 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1228 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1229 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1230 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1231 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1232 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1233 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1234 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1236 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1237 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1238 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1239 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1240 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1241 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1242 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1243 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1244 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1246 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1247 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1248 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1249 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1250 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1251 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1252 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1253 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1254 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1256 fjx0 = _mm_setzero_pd();
1257 fjy0 = _mm_setzero_pd();
1258 fjz0 = _mm_setzero_pd();
1259 fjx1 = _mm_setzero_pd();
1260 fjy1 = _mm_setzero_pd();
1261 fjz1 = _mm_setzero_pd();
1262 fjx2 = _mm_setzero_pd();
1263 fjy2 = _mm_setzero_pd();
1264 fjz2 = _mm_setzero_pd();
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 /* COULOMB ELECTROSTATICS */
1271 velec = _mm_mul_pd(qq00,rinv00);
1272 felec = _mm_mul_pd(velec,rinvsq00);
1276 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1278 /* Update vectorial force */
1279 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1280 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1281 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1283 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1284 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1285 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* COULOMB ELECTROSTATICS */
1292 velec = _mm_mul_pd(qq01,rinv01);
1293 felec = _mm_mul_pd(velec,rinvsq01);
1297 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1299 /* Update vectorial force */
1300 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1301 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1302 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1304 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1305 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1306 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1308 /**************************
1309 * CALCULATE INTERACTIONS *
1310 **************************/
1312 /* COULOMB ELECTROSTATICS */
1313 velec = _mm_mul_pd(qq02,rinv02);
1314 felec = _mm_mul_pd(velec,rinvsq02);
1318 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1320 /* Update vectorial force */
1321 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1322 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1323 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1325 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1326 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1327 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 /* COULOMB ELECTROSTATICS */
1334 velec = _mm_mul_pd(qq10,rinv10);
1335 felec = _mm_mul_pd(velec,rinvsq10);
1339 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1341 /* Update vectorial force */
1342 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1343 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1344 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1346 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1347 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1348 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1350 /**************************
1351 * CALCULATE INTERACTIONS *
1352 **************************/
1354 /* COULOMB ELECTROSTATICS */
1355 velec = _mm_mul_pd(qq11,rinv11);
1356 felec = _mm_mul_pd(velec,rinvsq11);
1360 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1362 /* Update vectorial force */
1363 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1364 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1365 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1367 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1368 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1369 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1371 /**************************
1372 * CALCULATE INTERACTIONS *
1373 **************************/
1375 /* COULOMB ELECTROSTATICS */
1376 velec = _mm_mul_pd(qq12,rinv12);
1377 felec = _mm_mul_pd(velec,rinvsq12);
1381 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1383 /* Update vectorial force */
1384 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1385 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1386 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1388 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1389 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1390 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1392 /**************************
1393 * CALCULATE INTERACTIONS *
1394 **************************/
1396 /* COULOMB ELECTROSTATICS */
1397 velec = _mm_mul_pd(qq20,rinv20);
1398 felec = _mm_mul_pd(velec,rinvsq20);
1402 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1404 /* Update vectorial force */
1405 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1406 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1407 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1409 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1410 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1411 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 /* COULOMB ELECTROSTATICS */
1418 velec = _mm_mul_pd(qq21,rinv21);
1419 felec = _mm_mul_pd(velec,rinvsq21);
1423 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1425 /* Update vectorial force */
1426 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1427 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1428 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1430 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1431 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1432 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1434 /**************************
1435 * CALCULATE INTERACTIONS *
1436 **************************/
1438 /* COULOMB ELECTROSTATICS */
1439 velec = _mm_mul_pd(qq22,rinv22);
1440 felec = _mm_mul_pd(velec,rinvsq22);
1444 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1446 /* Update vectorial force */
1447 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1448 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1449 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1451 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1452 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1453 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1455 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1457 /* Inner loop uses 270 flops */
1460 /* End of innermost loop */
1462 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1463 f+i_coord_offset,fshift+i_shift_offset);
1465 /* Increment number of inner iterations */
1466 inneriter += j_index_end - j_index_start;
1468 /* Outer loop uses 18 flops */
1471 /* Increment number of outer iterations */
1474 /* Update outer/inner flops */
1476 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);