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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecEw_VdwNone_GeomW4P1_VF_avx_128_fma_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwNone_GeomW4P1_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
96 __m128d dummy_mask,cutoff_mask;
97 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
98 __m128d one = _mm_set1_pd(1.0);
99 __m128d two = _mm_set1_pd(2.0);
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 facel = _mm_set1_pd(fr->epsfac);
112 charge = mdatoms->chargeA;
114 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
115 ewtab = fr->ic->tabq_coul_FDV0;
116 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
117 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
122 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
123 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
125 /* Avoid stupid compiler warnings */
133 /* Start outer loop over neighborlists */
134 for(iidx=0; iidx<nri; iidx++)
136 /* Load shift vector for this list */
137 i_shift_offset = DIM*shiftidx[iidx];
139 /* Load limits for loop over neighbors */
140 j_index_start = jindex[iidx];
141 j_index_end = jindex[iidx+1];
143 /* Get outer coordinate index */
145 i_coord_offset = DIM*inr;
147 /* Load i particle coords and add shift vector */
148 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
149 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
151 fix1 = _mm_setzero_pd();
152 fiy1 = _mm_setzero_pd();
153 fiz1 = _mm_setzero_pd();
154 fix2 = _mm_setzero_pd();
155 fiy2 = _mm_setzero_pd();
156 fiz2 = _mm_setzero_pd();
157 fix3 = _mm_setzero_pd();
158 fiy3 = _mm_setzero_pd();
159 fiz3 = _mm_setzero_pd();
161 /* Reset potential sums */
162 velecsum = _mm_setzero_pd();
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
168 /* Get j neighbor index, and coordinate index */
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
174 /* load j atom coordinates */
175 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
178 /* Calculate displacement vector */
179 dx10 = _mm_sub_pd(ix1,jx0);
180 dy10 = _mm_sub_pd(iy1,jy0);
181 dz10 = _mm_sub_pd(iz1,jz0);
182 dx20 = _mm_sub_pd(ix2,jx0);
183 dy20 = _mm_sub_pd(iy2,jy0);
184 dz20 = _mm_sub_pd(iz2,jz0);
185 dx30 = _mm_sub_pd(ix3,jx0);
186 dy30 = _mm_sub_pd(iy3,jy0);
187 dz30 = _mm_sub_pd(iz3,jz0);
189 /* Calculate squared distance and things based on it */
190 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
191 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
192 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
194 rinv10 = gmx_mm_invsqrt_pd(rsq10);
195 rinv20 = gmx_mm_invsqrt_pd(rsq20);
196 rinv30 = gmx_mm_invsqrt_pd(rsq30);
198 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
199 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
200 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
202 /* Load parameters for j particles */
203 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
205 fjx0 = _mm_setzero_pd();
206 fjy0 = _mm_setzero_pd();
207 fjz0 = _mm_setzero_pd();
209 /**************************
210 * CALCULATE INTERACTIONS *
211 **************************/
213 r10 = _mm_mul_pd(rsq10,rinv10);
215 /* Compute parameters for interactions between i and j atoms */
216 qq10 = _mm_mul_pd(iq1,jq0);
218 /* EWALD ELECTROSTATICS */
220 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
221 ewrt = _mm_mul_pd(r10,ewtabscale);
222 ewitab = _mm_cvttpd_epi32(ewrt);
224 eweps = _mm_frcz_pd(ewrt);
226 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
228 twoeweps = _mm_add_pd(eweps,eweps);
229 ewitab = _mm_slli_epi32(ewitab,2);
230 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
231 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
232 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
233 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
234 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
235 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
236 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
237 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
238 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
239 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
241 /* Update potential sum for this i atom from the interaction with this j atom. */
242 velecsum = _mm_add_pd(velecsum,velec);
246 /* Update vectorial force */
247 fix1 = _mm_macc_pd(dx10,fscal,fix1);
248 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
249 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
251 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
252 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
253 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 r20 = _mm_mul_pd(rsq20,rinv20);
261 /* Compute parameters for interactions between i and j atoms */
262 qq20 = _mm_mul_pd(iq2,jq0);
264 /* EWALD ELECTROSTATICS */
266 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
267 ewrt = _mm_mul_pd(r20,ewtabscale);
268 ewitab = _mm_cvttpd_epi32(ewrt);
270 eweps = _mm_frcz_pd(ewrt);
272 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
274 twoeweps = _mm_add_pd(eweps,eweps);
275 ewitab = _mm_slli_epi32(ewitab,2);
276 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
277 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
278 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
279 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
280 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
281 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
282 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
283 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
284 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
285 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 velecsum = _mm_add_pd(velecsum,velec);
292 /* Update vectorial force */
293 fix2 = _mm_macc_pd(dx20,fscal,fix2);
294 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
295 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
297 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
298 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
299 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 r30 = _mm_mul_pd(rsq30,rinv30);
307 /* Compute parameters for interactions between i and j atoms */
308 qq30 = _mm_mul_pd(iq3,jq0);
310 /* EWALD ELECTROSTATICS */
312 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
313 ewrt = _mm_mul_pd(r30,ewtabscale);
314 ewitab = _mm_cvttpd_epi32(ewrt);
316 eweps = _mm_frcz_pd(ewrt);
318 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
320 twoeweps = _mm_add_pd(eweps,eweps);
321 ewitab = _mm_slli_epi32(ewitab,2);
322 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
323 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
324 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
325 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
326 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
327 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
328 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
329 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
330 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
331 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm_add_pd(velecsum,velec);
338 /* Update vectorial force */
339 fix3 = _mm_macc_pd(dx30,fscal,fix3);
340 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
341 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
343 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
344 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
345 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
347 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
349 /* Inner loop uses 135 flops */
356 j_coord_offsetA = DIM*jnrA;
358 /* load j atom coordinates */
359 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
362 /* Calculate displacement vector */
363 dx10 = _mm_sub_pd(ix1,jx0);
364 dy10 = _mm_sub_pd(iy1,jy0);
365 dz10 = _mm_sub_pd(iz1,jz0);
366 dx20 = _mm_sub_pd(ix2,jx0);
367 dy20 = _mm_sub_pd(iy2,jy0);
368 dz20 = _mm_sub_pd(iz2,jz0);
369 dx30 = _mm_sub_pd(ix3,jx0);
370 dy30 = _mm_sub_pd(iy3,jy0);
371 dz30 = _mm_sub_pd(iz3,jz0);
373 /* Calculate squared distance and things based on it */
374 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
375 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
376 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
378 rinv10 = gmx_mm_invsqrt_pd(rsq10);
379 rinv20 = gmx_mm_invsqrt_pd(rsq20);
380 rinv30 = gmx_mm_invsqrt_pd(rsq30);
382 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
383 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
384 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
386 /* Load parameters for j particles */
387 jq0 = _mm_load_sd(charge+jnrA+0);
389 fjx0 = _mm_setzero_pd();
390 fjy0 = _mm_setzero_pd();
391 fjz0 = _mm_setzero_pd();
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 r10 = _mm_mul_pd(rsq10,rinv10);
399 /* Compute parameters for interactions between i and j atoms */
400 qq10 = _mm_mul_pd(iq1,jq0);
402 /* EWALD ELECTROSTATICS */
404 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
405 ewrt = _mm_mul_pd(r10,ewtabscale);
406 ewitab = _mm_cvttpd_epi32(ewrt);
408 eweps = _mm_frcz_pd(ewrt);
410 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
412 twoeweps = _mm_add_pd(eweps,eweps);
413 ewitab = _mm_slli_epi32(ewitab,2);
414 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
415 ewtabD = _mm_setzero_pd();
416 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
417 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
418 ewtabFn = _mm_setzero_pd();
419 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
420 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
421 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
422 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
423 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
427 velecsum = _mm_add_pd(velecsum,velec);
431 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
433 /* Update vectorial force */
434 fix1 = _mm_macc_pd(dx10,fscal,fix1);
435 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
436 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
438 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
439 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
440 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 r20 = _mm_mul_pd(rsq20,rinv20);
448 /* Compute parameters for interactions between i and j atoms */
449 qq20 = _mm_mul_pd(iq2,jq0);
451 /* EWALD ELECTROSTATICS */
453 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
454 ewrt = _mm_mul_pd(r20,ewtabscale);
455 ewitab = _mm_cvttpd_epi32(ewrt);
457 eweps = _mm_frcz_pd(ewrt);
459 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
461 twoeweps = _mm_add_pd(eweps,eweps);
462 ewitab = _mm_slli_epi32(ewitab,2);
463 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
464 ewtabD = _mm_setzero_pd();
465 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
466 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
467 ewtabFn = _mm_setzero_pd();
468 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
469 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
470 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
471 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
472 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
476 velecsum = _mm_add_pd(velecsum,velec);
480 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
482 /* Update vectorial force */
483 fix2 = _mm_macc_pd(dx20,fscal,fix2);
484 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
485 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
487 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
488 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
489 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 r30 = _mm_mul_pd(rsq30,rinv30);
497 /* Compute parameters for interactions between i and j atoms */
498 qq30 = _mm_mul_pd(iq3,jq0);
500 /* EWALD ELECTROSTATICS */
502 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
503 ewrt = _mm_mul_pd(r30,ewtabscale);
504 ewitab = _mm_cvttpd_epi32(ewrt);
506 eweps = _mm_frcz_pd(ewrt);
508 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
510 twoeweps = _mm_add_pd(eweps,eweps);
511 ewitab = _mm_slli_epi32(ewitab,2);
512 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
513 ewtabD = _mm_setzero_pd();
514 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
515 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
516 ewtabFn = _mm_setzero_pd();
517 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
518 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
519 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
520 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
521 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
525 velecsum = _mm_add_pd(velecsum,velec);
529 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
531 /* Update vectorial force */
532 fix3 = _mm_macc_pd(dx30,fscal,fix3);
533 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
534 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
536 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
537 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
538 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
540 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
542 /* Inner loop uses 135 flops */
545 /* End of innermost loop */
547 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
548 f+i_coord_offset+DIM,fshift+i_shift_offset);
551 /* Update potential energies */
552 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
554 /* Increment number of inner iterations */
555 inneriter += j_index_end - j_index_start;
557 /* Outer loop uses 19 flops */
560 /* Increment number of outer iterations */
563 /* Update outer/inner flops */
565 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*135);
568 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4P1_F_avx_128_fma_double
569 * Electrostatics interaction: Ewald
570 * VdW interaction: None
571 * Geometry: Water4-Particle
572 * Calculate force/pot: Force
575 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_avx_128_fma_double
576 (t_nblist * gmx_restrict nlist,
577 rvec * gmx_restrict xx,
578 rvec * gmx_restrict ff,
579 t_forcerec * gmx_restrict fr,
580 t_mdatoms * gmx_restrict mdatoms,
581 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
582 t_nrnb * gmx_restrict nrnb)
584 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
585 * just 0 for non-waters.
586 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
587 * jnr indices corresponding to data put in the four positions in the SIMD register.
589 int i_shift_offset,i_coord_offset,outeriter,inneriter;
590 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
592 int j_coord_offsetA,j_coord_offsetB;
593 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
595 real *shiftvec,*fshift,*x,*f;
596 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
598 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
600 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
602 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
603 int vdwjidx0A,vdwjidx0B;
604 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
605 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
606 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
607 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
608 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
611 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
613 __m128d dummy_mask,cutoff_mask;
614 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
615 __m128d one = _mm_set1_pd(1.0);
616 __m128d two = _mm_set1_pd(2.0);
622 jindex = nlist->jindex;
624 shiftidx = nlist->shift;
626 shiftvec = fr->shift_vec[0];
627 fshift = fr->fshift[0];
628 facel = _mm_set1_pd(fr->epsfac);
629 charge = mdatoms->chargeA;
631 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
632 ewtab = fr->ic->tabq_coul_F;
633 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
634 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
636 /* Setup water-specific parameters */
637 inr = nlist->iinr[0];
638 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
639 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
640 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
642 /* Avoid stupid compiler warnings */
650 /* Start outer loop over neighborlists */
651 for(iidx=0; iidx<nri; iidx++)
653 /* Load shift vector for this list */
654 i_shift_offset = DIM*shiftidx[iidx];
656 /* Load limits for loop over neighbors */
657 j_index_start = jindex[iidx];
658 j_index_end = jindex[iidx+1];
660 /* Get outer coordinate index */
662 i_coord_offset = DIM*inr;
664 /* Load i particle coords and add shift vector */
665 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
666 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
668 fix1 = _mm_setzero_pd();
669 fiy1 = _mm_setzero_pd();
670 fiz1 = _mm_setzero_pd();
671 fix2 = _mm_setzero_pd();
672 fiy2 = _mm_setzero_pd();
673 fiz2 = _mm_setzero_pd();
674 fix3 = _mm_setzero_pd();
675 fiy3 = _mm_setzero_pd();
676 fiz3 = _mm_setzero_pd();
678 /* Start inner kernel loop */
679 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
682 /* Get j neighbor index, and coordinate index */
685 j_coord_offsetA = DIM*jnrA;
686 j_coord_offsetB = DIM*jnrB;
688 /* load j atom coordinates */
689 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
692 /* Calculate displacement vector */
693 dx10 = _mm_sub_pd(ix1,jx0);
694 dy10 = _mm_sub_pd(iy1,jy0);
695 dz10 = _mm_sub_pd(iz1,jz0);
696 dx20 = _mm_sub_pd(ix2,jx0);
697 dy20 = _mm_sub_pd(iy2,jy0);
698 dz20 = _mm_sub_pd(iz2,jz0);
699 dx30 = _mm_sub_pd(ix3,jx0);
700 dy30 = _mm_sub_pd(iy3,jy0);
701 dz30 = _mm_sub_pd(iz3,jz0);
703 /* Calculate squared distance and things based on it */
704 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
705 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
706 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
708 rinv10 = gmx_mm_invsqrt_pd(rsq10);
709 rinv20 = gmx_mm_invsqrt_pd(rsq20);
710 rinv30 = gmx_mm_invsqrt_pd(rsq30);
712 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
713 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
714 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
716 /* Load parameters for j particles */
717 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
719 fjx0 = _mm_setzero_pd();
720 fjy0 = _mm_setzero_pd();
721 fjz0 = _mm_setzero_pd();
723 /**************************
724 * CALCULATE INTERACTIONS *
725 **************************/
727 r10 = _mm_mul_pd(rsq10,rinv10);
729 /* Compute parameters for interactions between i and j atoms */
730 qq10 = _mm_mul_pd(iq1,jq0);
732 /* EWALD ELECTROSTATICS */
734 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
735 ewrt = _mm_mul_pd(r10,ewtabscale);
736 ewitab = _mm_cvttpd_epi32(ewrt);
738 eweps = _mm_frcz_pd(ewrt);
740 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
742 twoeweps = _mm_add_pd(eweps,eweps);
743 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
745 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
746 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
750 /* Update vectorial force */
751 fix1 = _mm_macc_pd(dx10,fscal,fix1);
752 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
753 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
755 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
756 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
757 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
759 /**************************
760 * CALCULATE INTERACTIONS *
761 **************************/
763 r20 = _mm_mul_pd(rsq20,rinv20);
765 /* Compute parameters for interactions between i and j atoms */
766 qq20 = _mm_mul_pd(iq2,jq0);
768 /* EWALD ELECTROSTATICS */
770 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
771 ewrt = _mm_mul_pd(r20,ewtabscale);
772 ewitab = _mm_cvttpd_epi32(ewrt);
774 eweps = _mm_frcz_pd(ewrt);
776 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
778 twoeweps = _mm_add_pd(eweps,eweps);
779 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
781 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
782 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
786 /* Update vectorial force */
787 fix2 = _mm_macc_pd(dx20,fscal,fix2);
788 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
789 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
791 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
792 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
793 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 r30 = _mm_mul_pd(rsq30,rinv30);
801 /* Compute parameters for interactions between i and j atoms */
802 qq30 = _mm_mul_pd(iq3,jq0);
804 /* EWALD ELECTROSTATICS */
806 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
807 ewrt = _mm_mul_pd(r30,ewtabscale);
808 ewitab = _mm_cvttpd_epi32(ewrt);
810 eweps = _mm_frcz_pd(ewrt);
812 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
814 twoeweps = _mm_add_pd(eweps,eweps);
815 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
817 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
818 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
822 /* Update vectorial force */
823 fix3 = _mm_macc_pd(dx30,fscal,fix3);
824 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
825 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
827 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
828 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
829 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
831 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
833 /* Inner loop uses 120 flops */
840 j_coord_offsetA = DIM*jnrA;
842 /* load j atom coordinates */
843 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
846 /* Calculate displacement vector */
847 dx10 = _mm_sub_pd(ix1,jx0);
848 dy10 = _mm_sub_pd(iy1,jy0);
849 dz10 = _mm_sub_pd(iz1,jz0);
850 dx20 = _mm_sub_pd(ix2,jx0);
851 dy20 = _mm_sub_pd(iy2,jy0);
852 dz20 = _mm_sub_pd(iz2,jz0);
853 dx30 = _mm_sub_pd(ix3,jx0);
854 dy30 = _mm_sub_pd(iy3,jy0);
855 dz30 = _mm_sub_pd(iz3,jz0);
857 /* Calculate squared distance and things based on it */
858 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
859 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
860 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
862 rinv10 = gmx_mm_invsqrt_pd(rsq10);
863 rinv20 = gmx_mm_invsqrt_pd(rsq20);
864 rinv30 = gmx_mm_invsqrt_pd(rsq30);
866 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
867 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
868 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
870 /* Load parameters for j particles */
871 jq0 = _mm_load_sd(charge+jnrA+0);
873 fjx0 = _mm_setzero_pd();
874 fjy0 = _mm_setzero_pd();
875 fjz0 = _mm_setzero_pd();
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 r10 = _mm_mul_pd(rsq10,rinv10);
883 /* Compute parameters for interactions between i and j atoms */
884 qq10 = _mm_mul_pd(iq1,jq0);
886 /* EWALD ELECTROSTATICS */
888 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
889 ewrt = _mm_mul_pd(r10,ewtabscale);
890 ewitab = _mm_cvttpd_epi32(ewrt);
892 eweps = _mm_frcz_pd(ewrt);
894 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
896 twoeweps = _mm_add_pd(eweps,eweps);
897 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
898 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
899 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
903 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
905 /* Update vectorial force */
906 fix1 = _mm_macc_pd(dx10,fscal,fix1);
907 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
908 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
910 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
911 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
912 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 r20 = _mm_mul_pd(rsq20,rinv20);
920 /* Compute parameters for interactions between i and j atoms */
921 qq20 = _mm_mul_pd(iq2,jq0);
923 /* EWALD ELECTROSTATICS */
925 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
926 ewrt = _mm_mul_pd(r20,ewtabscale);
927 ewitab = _mm_cvttpd_epi32(ewrt);
929 eweps = _mm_frcz_pd(ewrt);
931 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
933 twoeweps = _mm_add_pd(eweps,eweps);
934 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
935 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
936 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
940 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
942 /* Update vectorial force */
943 fix2 = _mm_macc_pd(dx20,fscal,fix2);
944 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
945 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
947 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
948 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
949 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
951 /**************************
952 * CALCULATE INTERACTIONS *
953 **************************/
955 r30 = _mm_mul_pd(rsq30,rinv30);
957 /* Compute parameters for interactions between i and j atoms */
958 qq30 = _mm_mul_pd(iq3,jq0);
960 /* EWALD ELECTROSTATICS */
962 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
963 ewrt = _mm_mul_pd(r30,ewtabscale);
964 ewitab = _mm_cvttpd_epi32(ewrt);
966 eweps = _mm_frcz_pd(ewrt);
968 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
970 twoeweps = _mm_add_pd(eweps,eweps);
971 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
972 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
973 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
977 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
979 /* Update vectorial force */
980 fix3 = _mm_macc_pd(dx30,fscal,fix3);
981 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
982 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
984 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
985 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
986 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
988 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
990 /* Inner loop uses 120 flops */
993 /* End of innermost loop */
995 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
996 f+i_coord_offset+DIM,fshift+i_shift_offset);
998 /* Increment number of inner iterations */
999 inneriter += j_index_end - j_index_start;
1001 /* Outer loop uses 18 flops */
1004 /* Increment number of outer iterations */
1007 /* Update outer/inner flops */
1009 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*120);