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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwNone_GeomW4P1_VF_sse2_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m128d dummy_mask,cutoff_mask;
99 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
100 __m128d one = _mm_set1_pd(1.0);
101 __m128d two = _mm_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
116 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
117 ewtab = fr->ic->tabq_coul_FDV0;
118 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
119 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
124 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
125 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
127 /* Avoid stupid compiler warnings */
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
151 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
153 fix1 = _mm_setzero_pd();
154 fiy1 = _mm_setzero_pd();
155 fiz1 = _mm_setzero_pd();
156 fix2 = _mm_setzero_pd();
157 fiy2 = _mm_setzero_pd();
158 fiz2 = _mm_setzero_pd();
159 fix3 = _mm_setzero_pd();
160 fiy3 = _mm_setzero_pd();
161 fiz3 = _mm_setzero_pd();
163 /* Reset potential sums */
164 velecsum = _mm_setzero_pd();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
170 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
176 /* load j atom coordinates */
177 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
180 /* Calculate displacement vector */
181 dx10 = _mm_sub_pd(ix1,jx0);
182 dy10 = _mm_sub_pd(iy1,jy0);
183 dz10 = _mm_sub_pd(iz1,jz0);
184 dx20 = _mm_sub_pd(ix2,jx0);
185 dy20 = _mm_sub_pd(iy2,jy0);
186 dz20 = _mm_sub_pd(iz2,jz0);
187 dx30 = _mm_sub_pd(ix3,jx0);
188 dy30 = _mm_sub_pd(iy3,jy0);
189 dz30 = _mm_sub_pd(iz3,jz0);
191 /* Calculate squared distance and things based on it */
192 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
193 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
194 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
196 rinv10 = gmx_mm_invsqrt_pd(rsq10);
197 rinv20 = gmx_mm_invsqrt_pd(rsq20);
198 rinv30 = gmx_mm_invsqrt_pd(rsq30);
200 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
201 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
202 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
204 /* Load parameters for j particles */
205 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
207 fjx0 = _mm_setzero_pd();
208 fjy0 = _mm_setzero_pd();
209 fjz0 = _mm_setzero_pd();
211 /**************************
212 * CALCULATE INTERACTIONS *
213 **************************/
215 r10 = _mm_mul_pd(rsq10,rinv10);
217 /* Compute parameters for interactions between i and j atoms */
218 qq10 = _mm_mul_pd(iq1,jq0);
220 /* EWALD ELECTROSTATICS */
222 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
223 ewrt = _mm_mul_pd(r10,ewtabscale);
224 ewitab = _mm_cvttpd_epi32(ewrt);
225 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
226 ewitab = _mm_slli_epi32(ewitab,2);
227 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
228 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
229 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
230 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
231 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
232 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
233 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
234 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
235 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
236 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
238 /* Update potential sum for this i atom from the interaction with this j atom. */
239 velecsum = _mm_add_pd(velecsum,velec);
243 /* Calculate temporary vectorial force */
244 tx = _mm_mul_pd(fscal,dx10);
245 ty = _mm_mul_pd(fscal,dy10);
246 tz = _mm_mul_pd(fscal,dz10);
248 /* Update vectorial force */
249 fix1 = _mm_add_pd(fix1,tx);
250 fiy1 = _mm_add_pd(fiy1,ty);
251 fiz1 = _mm_add_pd(fiz1,tz);
253 fjx0 = _mm_add_pd(fjx0,tx);
254 fjy0 = _mm_add_pd(fjy0,ty);
255 fjz0 = _mm_add_pd(fjz0,tz);
257 /**************************
258 * CALCULATE INTERACTIONS *
259 **************************/
261 r20 = _mm_mul_pd(rsq20,rinv20);
263 /* Compute parameters for interactions between i and j atoms */
264 qq20 = _mm_mul_pd(iq2,jq0);
266 /* EWALD ELECTROSTATICS */
268 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
269 ewrt = _mm_mul_pd(r20,ewtabscale);
270 ewitab = _mm_cvttpd_epi32(ewrt);
271 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
272 ewitab = _mm_slli_epi32(ewitab,2);
273 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
274 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
275 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
276 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
277 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
278 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
279 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
280 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
281 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
282 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velecsum = _mm_add_pd(velecsum,velec);
289 /* Calculate temporary vectorial force */
290 tx = _mm_mul_pd(fscal,dx20);
291 ty = _mm_mul_pd(fscal,dy20);
292 tz = _mm_mul_pd(fscal,dz20);
294 /* Update vectorial force */
295 fix2 = _mm_add_pd(fix2,tx);
296 fiy2 = _mm_add_pd(fiy2,ty);
297 fiz2 = _mm_add_pd(fiz2,tz);
299 fjx0 = _mm_add_pd(fjx0,tx);
300 fjy0 = _mm_add_pd(fjy0,ty);
301 fjz0 = _mm_add_pd(fjz0,tz);
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 r30 = _mm_mul_pd(rsq30,rinv30);
309 /* Compute parameters for interactions between i and j atoms */
310 qq30 = _mm_mul_pd(iq3,jq0);
312 /* EWALD ELECTROSTATICS */
314 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
315 ewrt = _mm_mul_pd(r30,ewtabscale);
316 ewitab = _mm_cvttpd_epi32(ewrt);
317 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
318 ewitab = _mm_slli_epi32(ewitab,2);
319 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
320 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
321 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
322 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
323 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
324 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
325 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
326 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
327 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
328 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm_add_pd(velecsum,velec);
335 /* Calculate temporary vectorial force */
336 tx = _mm_mul_pd(fscal,dx30);
337 ty = _mm_mul_pd(fscal,dy30);
338 tz = _mm_mul_pd(fscal,dz30);
340 /* Update vectorial force */
341 fix3 = _mm_add_pd(fix3,tx);
342 fiy3 = _mm_add_pd(fiy3,ty);
343 fiz3 = _mm_add_pd(fiz3,tz);
345 fjx0 = _mm_add_pd(fjx0,tx);
346 fjy0 = _mm_add_pd(fjy0,ty);
347 fjz0 = _mm_add_pd(fjz0,tz);
349 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
351 /* Inner loop uses 126 flops */
358 j_coord_offsetA = DIM*jnrA;
360 /* load j atom coordinates */
361 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
364 /* Calculate displacement vector */
365 dx10 = _mm_sub_pd(ix1,jx0);
366 dy10 = _mm_sub_pd(iy1,jy0);
367 dz10 = _mm_sub_pd(iz1,jz0);
368 dx20 = _mm_sub_pd(ix2,jx0);
369 dy20 = _mm_sub_pd(iy2,jy0);
370 dz20 = _mm_sub_pd(iz2,jz0);
371 dx30 = _mm_sub_pd(ix3,jx0);
372 dy30 = _mm_sub_pd(iy3,jy0);
373 dz30 = _mm_sub_pd(iz3,jz0);
375 /* Calculate squared distance and things based on it */
376 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
377 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
378 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
380 rinv10 = gmx_mm_invsqrt_pd(rsq10);
381 rinv20 = gmx_mm_invsqrt_pd(rsq20);
382 rinv30 = gmx_mm_invsqrt_pd(rsq30);
384 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
385 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
386 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
388 /* Load parameters for j particles */
389 jq0 = _mm_load_sd(charge+jnrA+0);
391 fjx0 = _mm_setzero_pd();
392 fjy0 = _mm_setzero_pd();
393 fjz0 = _mm_setzero_pd();
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 r10 = _mm_mul_pd(rsq10,rinv10);
401 /* Compute parameters for interactions between i and j atoms */
402 qq10 = _mm_mul_pd(iq1,jq0);
404 /* EWALD ELECTROSTATICS */
406 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
407 ewrt = _mm_mul_pd(r10,ewtabscale);
408 ewitab = _mm_cvttpd_epi32(ewrt);
409 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
410 ewitab = _mm_slli_epi32(ewitab,2);
411 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
412 ewtabD = _mm_setzero_pd();
413 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
414 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
415 ewtabFn = _mm_setzero_pd();
416 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
417 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
418 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
419 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
420 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
424 velecsum = _mm_add_pd(velecsum,velec);
428 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
430 /* Calculate temporary vectorial force */
431 tx = _mm_mul_pd(fscal,dx10);
432 ty = _mm_mul_pd(fscal,dy10);
433 tz = _mm_mul_pd(fscal,dz10);
435 /* Update vectorial force */
436 fix1 = _mm_add_pd(fix1,tx);
437 fiy1 = _mm_add_pd(fiy1,ty);
438 fiz1 = _mm_add_pd(fiz1,tz);
440 fjx0 = _mm_add_pd(fjx0,tx);
441 fjy0 = _mm_add_pd(fjy0,ty);
442 fjz0 = _mm_add_pd(fjz0,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 r20 = _mm_mul_pd(rsq20,rinv20);
450 /* Compute parameters for interactions between i and j atoms */
451 qq20 = _mm_mul_pd(iq2,jq0);
453 /* EWALD ELECTROSTATICS */
455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
456 ewrt = _mm_mul_pd(r20,ewtabscale);
457 ewitab = _mm_cvttpd_epi32(ewrt);
458 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
459 ewitab = _mm_slli_epi32(ewitab,2);
460 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
461 ewtabD = _mm_setzero_pd();
462 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
463 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
464 ewtabFn = _mm_setzero_pd();
465 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
466 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
467 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
468 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
469 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
473 velecsum = _mm_add_pd(velecsum,velec);
477 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
479 /* Calculate temporary vectorial force */
480 tx = _mm_mul_pd(fscal,dx20);
481 ty = _mm_mul_pd(fscal,dy20);
482 tz = _mm_mul_pd(fscal,dz20);
484 /* Update vectorial force */
485 fix2 = _mm_add_pd(fix2,tx);
486 fiy2 = _mm_add_pd(fiy2,ty);
487 fiz2 = _mm_add_pd(fiz2,tz);
489 fjx0 = _mm_add_pd(fjx0,tx);
490 fjy0 = _mm_add_pd(fjy0,ty);
491 fjz0 = _mm_add_pd(fjz0,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 r30 = _mm_mul_pd(rsq30,rinv30);
499 /* Compute parameters for interactions between i and j atoms */
500 qq30 = _mm_mul_pd(iq3,jq0);
502 /* EWALD ELECTROSTATICS */
504 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
505 ewrt = _mm_mul_pd(r30,ewtabscale);
506 ewitab = _mm_cvttpd_epi32(ewrt);
507 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
508 ewitab = _mm_slli_epi32(ewitab,2);
509 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
510 ewtabD = _mm_setzero_pd();
511 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
512 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
513 ewtabFn = _mm_setzero_pd();
514 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
515 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
516 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
517 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
518 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
522 velecsum = _mm_add_pd(velecsum,velec);
526 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_pd(fscal,dx30);
530 ty = _mm_mul_pd(fscal,dy30);
531 tz = _mm_mul_pd(fscal,dz30);
533 /* Update vectorial force */
534 fix3 = _mm_add_pd(fix3,tx);
535 fiy3 = _mm_add_pd(fiy3,ty);
536 fiz3 = _mm_add_pd(fiz3,tz);
538 fjx0 = _mm_add_pd(fjx0,tx);
539 fjy0 = _mm_add_pd(fjy0,ty);
540 fjz0 = _mm_add_pd(fjz0,tz);
542 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
544 /* Inner loop uses 126 flops */
547 /* End of innermost loop */
549 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
550 f+i_coord_offset+DIM,fshift+i_shift_offset);
553 /* Update potential energies */
554 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
556 /* Increment number of inner iterations */
557 inneriter += j_index_end - j_index_start;
559 /* Outer loop uses 19 flops */
562 /* Increment number of outer iterations */
565 /* Update outer/inner flops */
567 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*126);
570 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse2_double
571 * Electrostatics interaction: Ewald
572 * VdW interaction: None
573 * Geometry: Water4-Particle
574 * Calculate force/pot: Force
577 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse2_double
578 (t_nblist * gmx_restrict nlist,
579 rvec * gmx_restrict xx,
580 rvec * gmx_restrict ff,
581 t_forcerec * gmx_restrict fr,
582 t_mdatoms * gmx_restrict mdatoms,
583 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
584 t_nrnb * gmx_restrict nrnb)
586 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
587 * just 0 for non-waters.
588 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
589 * jnr indices corresponding to data put in the four positions in the SIMD register.
591 int i_shift_offset,i_coord_offset,outeriter,inneriter;
592 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
594 int j_coord_offsetA,j_coord_offsetB;
595 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
597 real *shiftvec,*fshift,*x,*f;
598 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
600 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
602 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
604 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
605 int vdwjidx0A,vdwjidx0B;
606 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
607 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
608 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
609 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
610 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
613 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
615 __m128d dummy_mask,cutoff_mask;
616 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
617 __m128d one = _mm_set1_pd(1.0);
618 __m128d two = _mm_set1_pd(2.0);
624 jindex = nlist->jindex;
626 shiftidx = nlist->shift;
628 shiftvec = fr->shift_vec[0];
629 fshift = fr->fshift[0];
630 facel = _mm_set1_pd(fr->epsfac);
631 charge = mdatoms->chargeA;
633 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
634 ewtab = fr->ic->tabq_coul_F;
635 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
636 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
638 /* Setup water-specific parameters */
639 inr = nlist->iinr[0];
640 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
641 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
642 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
644 /* Avoid stupid compiler warnings */
652 /* Start outer loop over neighborlists */
653 for(iidx=0; iidx<nri; iidx++)
655 /* Load shift vector for this list */
656 i_shift_offset = DIM*shiftidx[iidx];
658 /* Load limits for loop over neighbors */
659 j_index_start = jindex[iidx];
660 j_index_end = jindex[iidx+1];
662 /* Get outer coordinate index */
664 i_coord_offset = DIM*inr;
666 /* Load i particle coords and add shift vector */
667 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
668 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
670 fix1 = _mm_setzero_pd();
671 fiy1 = _mm_setzero_pd();
672 fiz1 = _mm_setzero_pd();
673 fix2 = _mm_setzero_pd();
674 fiy2 = _mm_setzero_pd();
675 fiz2 = _mm_setzero_pd();
676 fix3 = _mm_setzero_pd();
677 fiy3 = _mm_setzero_pd();
678 fiz3 = _mm_setzero_pd();
680 /* Start inner kernel loop */
681 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
684 /* Get j neighbor index, and coordinate index */
687 j_coord_offsetA = DIM*jnrA;
688 j_coord_offsetB = DIM*jnrB;
690 /* load j atom coordinates */
691 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
694 /* Calculate displacement vector */
695 dx10 = _mm_sub_pd(ix1,jx0);
696 dy10 = _mm_sub_pd(iy1,jy0);
697 dz10 = _mm_sub_pd(iz1,jz0);
698 dx20 = _mm_sub_pd(ix2,jx0);
699 dy20 = _mm_sub_pd(iy2,jy0);
700 dz20 = _mm_sub_pd(iz2,jz0);
701 dx30 = _mm_sub_pd(ix3,jx0);
702 dy30 = _mm_sub_pd(iy3,jy0);
703 dz30 = _mm_sub_pd(iz3,jz0);
705 /* Calculate squared distance and things based on it */
706 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
707 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
708 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
710 rinv10 = gmx_mm_invsqrt_pd(rsq10);
711 rinv20 = gmx_mm_invsqrt_pd(rsq20);
712 rinv30 = gmx_mm_invsqrt_pd(rsq30);
714 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
715 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
716 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
718 /* Load parameters for j particles */
719 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
721 fjx0 = _mm_setzero_pd();
722 fjy0 = _mm_setzero_pd();
723 fjz0 = _mm_setzero_pd();
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 r10 = _mm_mul_pd(rsq10,rinv10);
731 /* Compute parameters for interactions between i and j atoms */
732 qq10 = _mm_mul_pd(iq1,jq0);
734 /* EWALD ELECTROSTATICS */
736 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
737 ewrt = _mm_mul_pd(r10,ewtabscale);
738 ewitab = _mm_cvttpd_epi32(ewrt);
739 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
740 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
742 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
743 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
747 /* Calculate temporary vectorial force */
748 tx = _mm_mul_pd(fscal,dx10);
749 ty = _mm_mul_pd(fscal,dy10);
750 tz = _mm_mul_pd(fscal,dz10);
752 /* Update vectorial force */
753 fix1 = _mm_add_pd(fix1,tx);
754 fiy1 = _mm_add_pd(fiy1,ty);
755 fiz1 = _mm_add_pd(fiz1,tz);
757 fjx0 = _mm_add_pd(fjx0,tx);
758 fjy0 = _mm_add_pd(fjy0,ty);
759 fjz0 = _mm_add_pd(fjz0,tz);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 r20 = _mm_mul_pd(rsq20,rinv20);
767 /* Compute parameters for interactions between i and j atoms */
768 qq20 = _mm_mul_pd(iq2,jq0);
770 /* EWALD ELECTROSTATICS */
772 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
773 ewrt = _mm_mul_pd(r20,ewtabscale);
774 ewitab = _mm_cvttpd_epi32(ewrt);
775 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
776 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
778 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
779 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
783 /* Calculate temporary vectorial force */
784 tx = _mm_mul_pd(fscal,dx20);
785 ty = _mm_mul_pd(fscal,dy20);
786 tz = _mm_mul_pd(fscal,dz20);
788 /* Update vectorial force */
789 fix2 = _mm_add_pd(fix2,tx);
790 fiy2 = _mm_add_pd(fiy2,ty);
791 fiz2 = _mm_add_pd(fiz2,tz);
793 fjx0 = _mm_add_pd(fjx0,tx);
794 fjy0 = _mm_add_pd(fjy0,ty);
795 fjz0 = _mm_add_pd(fjz0,tz);
797 /**************************
798 * CALCULATE INTERACTIONS *
799 **************************/
801 r30 = _mm_mul_pd(rsq30,rinv30);
803 /* Compute parameters for interactions between i and j atoms */
804 qq30 = _mm_mul_pd(iq3,jq0);
806 /* EWALD ELECTROSTATICS */
808 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
809 ewrt = _mm_mul_pd(r30,ewtabscale);
810 ewitab = _mm_cvttpd_epi32(ewrt);
811 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
812 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
814 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
815 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
819 /* Calculate temporary vectorial force */
820 tx = _mm_mul_pd(fscal,dx30);
821 ty = _mm_mul_pd(fscal,dy30);
822 tz = _mm_mul_pd(fscal,dz30);
824 /* Update vectorial force */
825 fix3 = _mm_add_pd(fix3,tx);
826 fiy3 = _mm_add_pd(fiy3,ty);
827 fiz3 = _mm_add_pd(fiz3,tz);
829 fjx0 = _mm_add_pd(fjx0,tx);
830 fjy0 = _mm_add_pd(fjy0,ty);
831 fjz0 = _mm_add_pd(fjz0,tz);
833 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
835 /* Inner loop uses 111 flops */
842 j_coord_offsetA = DIM*jnrA;
844 /* load j atom coordinates */
845 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
848 /* Calculate displacement vector */
849 dx10 = _mm_sub_pd(ix1,jx0);
850 dy10 = _mm_sub_pd(iy1,jy0);
851 dz10 = _mm_sub_pd(iz1,jz0);
852 dx20 = _mm_sub_pd(ix2,jx0);
853 dy20 = _mm_sub_pd(iy2,jy0);
854 dz20 = _mm_sub_pd(iz2,jz0);
855 dx30 = _mm_sub_pd(ix3,jx0);
856 dy30 = _mm_sub_pd(iy3,jy0);
857 dz30 = _mm_sub_pd(iz3,jz0);
859 /* Calculate squared distance and things based on it */
860 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
861 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
862 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
864 rinv10 = gmx_mm_invsqrt_pd(rsq10);
865 rinv20 = gmx_mm_invsqrt_pd(rsq20);
866 rinv30 = gmx_mm_invsqrt_pd(rsq30);
868 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
869 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
870 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
872 /* Load parameters for j particles */
873 jq0 = _mm_load_sd(charge+jnrA+0);
875 fjx0 = _mm_setzero_pd();
876 fjy0 = _mm_setzero_pd();
877 fjz0 = _mm_setzero_pd();
879 /**************************
880 * CALCULATE INTERACTIONS *
881 **************************/
883 r10 = _mm_mul_pd(rsq10,rinv10);
885 /* Compute parameters for interactions between i and j atoms */
886 qq10 = _mm_mul_pd(iq1,jq0);
888 /* EWALD ELECTROSTATICS */
890 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
891 ewrt = _mm_mul_pd(r10,ewtabscale);
892 ewitab = _mm_cvttpd_epi32(ewrt);
893 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
894 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
895 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
896 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
900 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
902 /* Calculate temporary vectorial force */
903 tx = _mm_mul_pd(fscal,dx10);
904 ty = _mm_mul_pd(fscal,dy10);
905 tz = _mm_mul_pd(fscal,dz10);
907 /* Update vectorial force */
908 fix1 = _mm_add_pd(fix1,tx);
909 fiy1 = _mm_add_pd(fiy1,ty);
910 fiz1 = _mm_add_pd(fiz1,tz);
912 fjx0 = _mm_add_pd(fjx0,tx);
913 fjy0 = _mm_add_pd(fjy0,ty);
914 fjz0 = _mm_add_pd(fjz0,tz);
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
920 r20 = _mm_mul_pd(rsq20,rinv20);
922 /* Compute parameters for interactions between i and j atoms */
923 qq20 = _mm_mul_pd(iq2,jq0);
925 /* EWALD ELECTROSTATICS */
927 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
928 ewrt = _mm_mul_pd(r20,ewtabscale);
929 ewitab = _mm_cvttpd_epi32(ewrt);
930 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
931 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
932 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
933 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
937 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
939 /* Calculate temporary vectorial force */
940 tx = _mm_mul_pd(fscal,dx20);
941 ty = _mm_mul_pd(fscal,dy20);
942 tz = _mm_mul_pd(fscal,dz20);
944 /* Update vectorial force */
945 fix2 = _mm_add_pd(fix2,tx);
946 fiy2 = _mm_add_pd(fiy2,ty);
947 fiz2 = _mm_add_pd(fiz2,tz);
949 fjx0 = _mm_add_pd(fjx0,tx);
950 fjy0 = _mm_add_pd(fjy0,ty);
951 fjz0 = _mm_add_pd(fjz0,tz);
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 r30 = _mm_mul_pd(rsq30,rinv30);
959 /* Compute parameters for interactions between i and j atoms */
960 qq30 = _mm_mul_pd(iq3,jq0);
962 /* EWALD ELECTROSTATICS */
964 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
965 ewrt = _mm_mul_pd(r30,ewtabscale);
966 ewitab = _mm_cvttpd_epi32(ewrt);
967 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
968 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
969 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
970 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
974 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
976 /* Calculate temporary vectorial force */
977 tx = _mm_mul_pd(fscal,dx30);
978 ty = _mm_mul_pd(fscal,dy30);
979 tz = _mm_mul_pd(fscal,dz30);
981 /* Update vectorial force */
982 fix3 = _mm_add_pd(fix3,tx);
983 fiy3 = _mm_add_pd(fiy3,ty);
984 fiz3 = _mm_add_pd(fiz3,tz);
986 fjx0 = _mm_add_pd(fjx0,tx);
987 fjy0 = _mm_add_pd(fjy0,ty);
988 fjz0 = _mm_add_pd(fjz0,tz);
990 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
992 /* Inner loop uses 111 flops */
995 /* End of innermost loop */
997 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
998 f+i_coord_offset+DIM,fshift+i_shift_offset);
1000 /* Increment number of inner iterations */
1001 inneriter += j_index_end - j_index_start;
1003 /* Outer loop uses 18 flops */
1006 /* Increment number of outer iterations */
1009 /* Update outer/inner flops */
1011 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*111);