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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_ElecEwSh_VdwNone_GeomW3P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_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 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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
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 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
124 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
125 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->rcoulomb;
129 rcutoff = _mm_set1_pd(rcutoff_scalar);
130 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
132 /* Avoid stupid compiler warnings */
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
156 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
158 fix0 = _mm_setzero_pd();
159 fiy0 = _mm_setzero_pd();
160 fiz0 = _mm_setzero_pd();
161 fix1 = _mm_setzero_pd();
162 fiy1 = _mm_setzero_pd();
163 fiz1 = _mm_setzero_pd();
164 fix2 = _mm_setzero_pd();
165 fiy2 = _mm_setzero_pd();
166 fiz2 = _mm_setzero_pd();
168 /* Reset potential sums */
169 velecsum = _mm_setzero_pd();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
175 /* Get j neighbor index, and coordinate index */
178 j_coord_offsetA = DIM*jnrA;
179 j_coord_offsetB = DIM*jnrB;
181 /* load j atom coordinates */
182 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
185 /* Calculate displacement vector */
186 dx00 = _mm_sub_pd(ix0,jx0);
187 dy00 = _mm_sub_pd(iy0,jy0);
188 dz00 = _mm_sub_pd(iz0,jz0);
189 dx10 = _mm_sub_pd(ix1,jx0);
190 dy10 = _mm_sub_pd(iy1,jy0);
191 dz10 = _mm_sub_pd(iz1,jz0);
192 dx20 = _mm_sub_pd(ix2,jx0);
193 dy20 = _mm_sub_pd(iy2,jy0);
194 dz20 = _mm_sub_pd(iz2,jz0);
196 /* Calculate squared distance and things based on it */
197 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
198 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
199 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
201 rinv00 = gmx_mm_invsqrt_pd(rsq00);
202 rinv10 = gmx_mm_invsqrt_pd(rsq10);
203 rinv20 = gmx_mm_invsqrt_pd(rsq20);
205 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
206 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
207 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
209 /* Load parameters for j particles */
210 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
212 fjx0 = _mm_setzero_pd();
213 fjy0 = _mm_setzero_pd();
214 fjz0 = _mm_setzero_pd();
216 /**************************
217 * CALCULATE INTERACTIONS *
218 **************************/
220 if (gmx_mm_any_lt(rsq00,rcutoff2))
223 r00 = _mm_mul_pd(rsq00,rinv00);
225 /* Compute parameters for interactions between i and j atoms */
226 qq00 = _mm_mul_pd(iq0,jq0);
228 /* EWALD ELECTROSTATICS */
230 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
231 ewrt = _mm_mul_pd(r00,ewtabscale);
232 ewitab = _mm_cvttpd_epi32(ewrt);
233 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
234 ewitab = _mm_slli_epi32(ewitab,2);
235 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
236 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
237 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
238 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
239 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
240 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
241 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
242 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
243 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
244 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
246 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
248 /* Update potential sum for this i atom from the interaction with this j atom. */
249 velec = _mm_and_pd(velec,cutoff_mask);
250 velecsum = _mm_add_pd(velecsum,velec);
254 fscal = _mm_and_pd(fscal,cutoff_mask);
256 /* Calculate temporary vectorial force */
257 tx = _mm_mul_pd(fscal,dx00);
258 ty = _mm_mul_pd(fscal,dy00);
259 tz = _mm_mul_pd(fscal,dz00);
261 /* Update vectorial force */
262 fix0 = _mm_add_pd(fix0,tx);
263 fiy0 = _mm_add_pd(fiy0,ty);
264 fiz0 = _mm_add_pd(fiz0,tz);
266 fjx0 = _mm_add_pd(fjx0,tx);
267 fjy0 = _mm_add_pd(fjy0,ty);
268 fjz0 = _mm_add_pd(fjz0,tz);
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_mm_any_lt(rsq10,rcutoff2))
279 r10 = _mm_mul_pd(rsq10,rinv10);
281 /* Compute parameters for interactions between i and j atoms */
282 qq10 = _mm_mul_pd(iq1,jq0);
284 /* EWALD ELECTROSTATICS */
286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
287 ewrt = _mm_mul_pd(r10,ewtabscale);
288 ewitab = _mm_cvttpd_epi32(ewrt);
289 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
290 ewitab = _mm_slli_epi32(ewitab,2);
291 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
292 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
293 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
294 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
295 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
296 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
297 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
298 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
299 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
300 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
302 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velec = _mm_and_pd(velec,cutoff_mask);
306 velecsum = _mm_add_pd(velecsum,velec);
310 fscal = _mm_and_pd(fscal,cutoff_mask);
312 /* Calculate temporary vectorial force */
313 tx = _mm_mul_pd(fscal,dx10);
314 ty = _mm_mul_pd(fscal,dy10);
315 tz = _mm_mul_pd(fscal,dz10);
317 /* Update vectorial force */
318 fix1 = _mm_add_pd(fix1,tx);
319 fiy1 = _mm_add_pd(fiy1,ty);
320 fiz1 = _mm_add_pd(fiz1,tz);
322 fjx0 = _mm_add_pd(fjx0,tx);
323 fjy0 = _mm_add_pd(fjy0,ty);
324 fjz0 = _mm_add_pd(fjz0,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 if (gmx_mm_any_lt(rsq20,rcutoff2))
335 r20 = _mm_mul_pd(rsq20,rinv20);
337 /* Compute parameters for interactions between i and j atoms */
338 qq20 = _mm_mul_pd(iq2,jq0);
340 /* EWALD ELECTROSTATICS */
342 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
343 ewrt = _mm_mul_pd(r20,ewtabscale);
344 ewitab = _mm_cvttpd_epi32(ewrt);
345 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
346 ewitab = _mm_slli_epi32(ewitab,2);
347 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
348 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
349 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
350 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
351 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
352 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
353 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
354 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
355 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
356 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
358 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velec = _mm_and_pd(velec,cutoff_mask);
362 velecsum = _mm_add_pd(velecsum,velec);
366 fscal = _mm_and_pd(fscal,cutoff_mask);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_pd(fscal,dx20);
370 ty = _mm_mul_pd(fscal,dy20);
371 tz = _mm_mul_pd(fscal,dz20);
373 /* Update vectorial force */
374 fix2 = _mm_add_pd(fix2,tx);
375 fiy2 = _mm_add_pd(fiy2,ty);
376 fiz2 = _mm_add_pd(fiz2,tz);
378 fjx0 = _mm_add_pd(fjx0,tx);
379 fjy0 = _mm_add_pd(fjy0,ty);
380 fjz0 = _mm_add_pd(fjz0,tz);
384 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
386 /* Inner loop uses 141 flops */
393 j_coord_offsetA = DIM*jnrA;
395 /* load j atom coordinates */
396 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
399 /* Calculate displacement vector */
400 dx00 = _mm_sub_pd(ix0,jx0);
401 dy00 = _mm_sub_pd(iy0,jy0);
402 dz00 = _mm_sub_pd(iz0,jz0);
403 dx10 = _mm_sub_pd(ix1,jx0);
404 dy10 = _mm_sub_pd(iy1,jy0);
405 dz10 = _mm_sub_pd(iz1,jz0);
406 dx20 = _mm_sub_pd(ix2,jx0);
407 dy20 = _mm_sub_pd(iy2,jy0);
408 dz20 = _mm_sub_pd(iz2,jz0);
410 /* Calculate squared distance and things based on it */
411 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
412 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
413 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
415 rinv00 = gmx_mm_invsqrt_pd(rsq00);
416 rinv10 = gmx_mm_invsqrt_pd(rsq10);
417 rinv20 = gmx_mm_invsqrt_pd(rsq20);
419 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
420 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
421 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
423 /* Load parameters for j particles */
424 jq0 = _mm_load_sd(charge+jnrA+0);
426 fjx0 = _mm_setzero_pd();
427 fjy0 = _mm_setzero_pd();
428 fjz0 = _mm_setzero_pd();
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 if (gmx_mm_any_lt(rsq00,rcutoff2))
437 r00 = _mm_mul_pd(rsq00,rinv00);
439 /* Compute parameters for interactions between i and j atoms */
440 qq00 = _mm_mul_pd(iq0,jq0);
442 /* EWALD ELECTROSTATICS */
444 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
445 ewrt = _mm_mul_pd(r00,ewtabscale);
446 ewitab = _mm_cvttpd_epi32(ewrt);
447 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
448 ewitab = _mm_slli_epi32(ewitab,2);
449 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
450 ewtabD = _mm_setzero_pd();
451 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
452 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
453 ewtabFn = _mm_setzero_pd();
454 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
455 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
456 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
457 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
458 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
460 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velec = _mm_and_pd(velec,cutoff_mask);
464 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
465 velecsum = _mm_add_pd(velecsum,velec);
469 fscal = _mm_and_pd(fscal,cutoff_mask);
471 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
473 /* Calculate temporary vectorial force */
474 tx = _mm_mul_pd(fscal,dx00);
475 ty = _mm_mul_pd(fscal,dy00);
476 tz = _mm_mul_pd(fscal,dz00);
478 /* Update vectorial force */
479 fix0 = _mm_add_pd(fix0,tx);
480 fiy0 = _mm_add_pd(fiy0,ty);
481 fiz0 = _mm_add_pd(fiz0,tz);
483 fjx0 = _mm_add_pd(fjx0,tx);
484 fjy0 = _mm_add_pd(fjy0,ty);
485 fjz0 = _mm_add_pd(fjz0,tz);
489 /**************************
490 * CALCULATE INTERACTIONS *
491 **************************/
493 if (gmx_mm_any_lt(rsq10,rcutoff2))
496 r10 = _mm_mul_pd(rsq10,rinv10);
498 /* Compute parameters for interactions between i and j atoms */
499 qq10 = _mm_mul_pd(iq1,jq0);
501 /* EWALD ELECTROSTATICS */
503 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
504 ewrt = _mm_mul_pd(r10,ewtabscale);
505 ewitab = _mm_cvttpd_epi32(ewrt);
506 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
507 ewitab = _mm_slli_epi32(ewitab,2);
508 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
509 ewtabD = _mm_setzero_pd();
510 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
511 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
512 ewtabFn = _mm_setzero_pd();
513 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
514 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
515 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
516 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
517 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
519 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velec = _mm_and_pd(velec,cutoff_mask);
523 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
524 velecsum = _mm_add_pd(velecsum,velec);
528 fscal = _mm_and_pd(fscal,cutoff_mask);
530 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_pd(fscal,dx10);
534 ty = _mm_mul_pd(fscal,dy10);
535 tz = _mm_mul_pd(fscal,dz10);
537 /* Update vectorial force */
538 fix1 = _mm_add_pd(fix1,tx);
539 fiy1 = _mm_add_pd(fiy1,ty);
540 fiz1 = _mm_add_pd(fiz1,tz);
542 fjx0 = _mm_add_pd(fjx0,tx);
543 fjy0 = _mm_add_pd(fjy0,ty);
544 fjz0 = _mm_add_pd(fjz0,tz);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_mm_any_lt(rsq20,rcutoff2))
555 r20 = _mm_mul_pd(rsq20,rinv20);
557 /* Compute parameters for interactions between i and j atoms */
558 qq20 = _mm_mul_pd(iq2,jq0);
560 /* EWALD ELECTROSTATICS */
562 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
563 ewrt = _mm_mul_pd(r20,ewtabscale);
564 ewitab = _mm_cvttpd_epi32(ewrt);
565 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
566 ewitab = _mm_slli_epi32(ewitab,2);
567 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
568 ewtabD = _mm_setzero_pd();
569 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
570 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
571 ewtabFn = _mm_setzero_pd();
572 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
573 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
574 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
575 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
576 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
578 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _mm_and_pd(velec,cutoff_mask);
582 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
583 velecsum = _mm_add_pd(velecsum,velec);
587 fscal = _mm_and_pd(fscal,cutoff_mask);
589 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
591 /* Calculate temporary vectorial force */
592 tx = _mm_mul_pd(fscal,dx20);
593 ty = _mm_mul_pd(fscal,dy20);
594 tz = _mm_mul_pd(fscal,dz20);
596 /* Update vectorial force */
597 fix2 = _mm_add_pd(fix2,tx);
598 fiy2 = _mm_add_pd(fiy2,ty);
599 fiz2 = _mm_add_pd(fiz2,tz);
601 fjx0 = _mm_add_pd(fjx0,tx);
602 fjy0 = _mm_add_pd(fjy0,ty);
603 fjz0 = _mm_add_pd(fjz0,tz);
607 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
609 /* Inner loop uses 141 flops */
612 /* End of innermost loop */
614 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
615 f+i_coord_offset,fshift+i_shift_offset);
618 /* Update potential energies */
619 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
621 /* Increment number of inner iterations */
622 inneriter += j_index_end - j_index_start;
624 /* Outer loop uses 19 flops */
627 /* Increment number of outer iterations */
630 /* Update outer/inner flops */
632 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*141);
635 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse2_double
636 * Electrostatics interaction: Ewald
637 * VdW interaction: None
638 * Geometry: Water3-Particle
639 * Calculate force/pot: Force
642 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse2_double
643 (t_nblist * gmx_restrict nlist,
644 rvec * gmx_restrict xx,
645 rvec * gmx_restrict ff,
646 t_forcerec * gmx_restrict fr,
647 t_mdatoms * gmx_restrict mdatoms,
648 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
649 t_nrnb * gmx_restrict nrnb)
651 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
652 * just 0 for non-waters.
653 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
654 * jnr indices corresponding to data put in the four positions in the SIMD register.
656 int i_shift_offset,i_coord_offset,outeriter,inneriter;
657 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
659 int j_coord_offsetA,j_coord_offsetB;
660 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
662 real *shiftvec,*fshift,*x,*f;
663 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
665 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
667 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
669 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
670 int vdwjidx0A,vdwjidx0B;
671 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
672 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
673 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
674 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
675 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
678 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
680 __m128d dummy_mask,cutoff_mask;
681 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
682 __m128d one = _mm_set1_pd(1.0);
683 __m128d two = _mm_set1_pd(2.0);
689 jindex = nlist->jindex;
691 shiftidx = nlist->shift;
693 shiftvec = fr->shift_vec[0];
694 fshift = fr->fshift[0];
695 facel = _mm_set1_pd(fr->epsfac);
696 charge = mdatoms->chargeA;
698 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
699 ewtab = fr->ic->tabq_coul_F;
700 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
701 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
703 /* Setup water-specific parameters */
704 inr = nlist->iinr[0];
705 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
706 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
707 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
709 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
710 rcutoff_scalar = fr->rcoulomb;
711 rcutoff = _mm_set1_pd(rcutoff_scalar);
712 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
714 /* Avoid stupid compiler warnings */
722 /* Start outer loop over neighborlists */
723 for(iidx=0; iidx<nri; iidx++)
725 /* Load shift vector for this list */
726 i_shift_offset = DIM*shiftidx[iidx];
728 /* Load limits for loop over neighbors */
729 j_index_start = jindex[iidx];
730 j_index_end = jindex[iidx+1];
732 /* Get outer coordinate index */
734 i_coord_offset = DIM*inr;
736 /* Load i particle coords and add shift vector */
737 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
738 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
740 fix0 = _mm_setzero_pd();
741 fiy0 = _mm_setzero_pd();
742 fiz0 = _mm_setzero_pd();
743 fix1 = _mm_setzero_pd();
744 fiy1 = _mm_setzero_pd();
745 fiz1 = _mm_setzero_pd();
746 fix2 = _mm_setzero_pd();
747 fiy2 = _mm_setzero_pd();
748 fiz2 = _mm_setzero_pd();
750 /* Start inner kernel loop */
751 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
754 /* Get j neighbor index, and coordinate index */
757 j_coord_offsetA = DIM*jnrA;
758 j_coord_offsetB = DIM*jnrB;
760 /* load j atom coordinates */
761 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
764 /* Calculate displacement vector */
765 dx00 = _mm_sub_pd(ix0,jx0);
766 dy00 = _mm_sub_pd(iy0,jy0);
767 dz00 = _mm_sub_pd(iz0,jz0);
768 dx10 = _mm_sub_pd(ix1,jx0);
769 dy10 = _mm_sub_pd(iy1,jy0);
770 dz10 = _mm_sub_pd(iz1,jz0);
771 dx20 = _mm_sub_pd(ix2,jx0);
772 dy20 = _mm_sub_pd(iy2,jy0);
773 dz20 = _mm_sub_pd(iz2,jz0);
775 /* Calculate squared distance and things based on it */
776 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
777 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
778 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
780 rinv00 = gmx_mm_invsqrt_pd(rsq00);
781 rinv10 = gmx_mm_invsqrt_pd(rsq10);
782 rinv20 = gmx_mm_invsqrt_pd(rsq20);
784 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
785 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
786 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
788 /* Load parameters for j particles */
789 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
791 fjx0 = _mm_setzero_pd();
792 fjy0 = _mm_setzero_pd();
793 fjz0 = _mm_setzero_pd();
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 if (gmx_mm_any_lt(rsq00,rcutoff2))
802 r00 = _mm_mul_pd(rsq00,rinv00);
804 /* Compute parameters for interactions between i and j atoms */
805 qq00 = _mm_mul_pd(iq0,jq0);
807 /* EWALD ELECTROSTATICS */
809 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
810 ewrt = _mm_mul_pd(r00,ewtabscale);
811 ewitab = _mm_cvttpd_epi32(ewrt);
812 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
813 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
815 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
816 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
818 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
822 fscal = _mm_and_pd(fscal,cutoff_mask);
824 /* Calculate temporary vectorial force */
825 tx = _mm_mul_pd(fscal,dx00);
826 ty = _mm_mul_pd(fscal,dy00);
827 tz = _mm_mul_pd(fscal,dz00);
829 /* Update vectorial force */
830 fix0 = _mm_add_pd(fix0,tx);
831 fiy0 = _mm_add_pd(fiy0,ty);
832 fiz0 = _mm_add_pd(fiz0,tz);
834 fjx0 = _mm_add_pd(fjx0,tx);
835 fjy0 = _mm_add_pd(fjy0,ty);
836 fjz0 = _mm_add_pd(fjz0,tz);
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 if (gmx_mm_any_lt(rsq10,rcutoff2))
847 r10 = _mm_mul_pd(rsq10,rinv10);
849 /* Compute parameters for interactions between i and j atoms */
850 qq10 = _mm_mul_pd(iq1,jq0);
852 /* EWALD ELECTROSTATICS */
854 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
855 ewrt = _mm_mul_pd(r10,ewtabscale);
856 ewitab = _mm_cvttpd_epi32(ewrt);
857 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
858 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
860 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
861 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
863 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
867 fscal = _mm_and_pd(fscal,cutoff_mask);
869 /* Calculate temporary vectorial force */
870 tx = _mm_mul_pd(fscal,dx10);
871 ty = _mm_mul_pd(fscal,dy10);
872 tz = _mm_mul_pd(fscal,dz10);
874 /* Update vectorial force */
875 fix1 = _mm_add_pd(fix1,tx);
876 fiy1 = _mm_add_pd(fiy1,ty);
877 fiz1 = _mm_add_pd(fiz1,tz);
879 fjx0 = _mm_add_pd(fjx0,tx);
880 fjy0 = _mm_add_pd(fjy0,ty);
881 fjz0 = _mm_add_pd(fjz0,tz);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 if (gmx_mm_any_lt(rsq20,rcutoff2))
892 r20 = _mm_mul_pd(rsq20,rinv20);
894 /* Compute parameters for interactions between i and j atoms */
895 qq20 = _mm_mul_pd(iq2,jq0);
897 /* EWALD ELECTROSTATICS */
899 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
900 ewrt = _mm_mul_pd(r20,ewtabscale);
901 ewitab = _mm_cvttpd_epi32(ewrt);
902 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
903 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
905 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
906 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
908 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
912 fscal = _mm_and_pd(fscal,cutoff_mask);
914 /* Calculate temporary vectorial force */
915 tx = _mm_mul_pd(fscal,dx20);
916 ty = _mm_mul_pd(fscal,dy20);
917 tz = _mm_mul_pd(fscal,dz20);
919 /* Update vectorial force */
920 fix2 = _mm_add_pd(fix2,tx);
921 fiy2 = _mm_add_pd(fiy2,ty);
922 fiz2 = _mm_add_pd(fiz2,tz);
924 fjx0 = _mm_add_pd(fjx0,tx);
925 fjy0 = _mm_add_pd(fjy0,ty);
926 fjz0 = _mm_add_pd(fjz0,tz);
930 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
932 /* Inner loop uses 120 flops */
939 j_coord_offsetA = DIM*jnrA;
941 /* load j atom coordinates */
942 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
945 /* Calculate displacement vector */
946 dx00 = _mm_sub_pd(ix0,jx0);
947 dy00 = _mm_sub_pd(iy0,jy0);
948 dz00 = _mm_sub_pd(iz0,jz0);
949 dx10 = _mm_sub_pd(ix1,jx0);
950 dy10 = _mm_sub_pd(iy1,jy0);
951 dz10 = _mm_sub_pd(iz1,jz0);
952 dx20 = _mm_sub_pd(ix2,jx0);
953 dy20 = _mm_sub_pd(iy2,jy0);
954 dz20 = _mm_sub_pd(iz2,jz0);
956 /* Calculate squared distance and things based on it */
957 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
958 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
959 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
961 rinv00 = gmx_mm_invsqrt_pd(rsq00);
962 rinv10 = gmx_mm_invsqrt_pd(rsq10);
963 rinv20 = gmx_mm_invsqrt_pd(rsq20);
965 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
966 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
967 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
969 /* Load parameters for j particles */
970 jq0 = _mm_load_sd(charge+jnrA+0);
972 fjx0 = _mm_setzero_pd();
973 fjy0 = _mm_setzero_pd();
974 fjz0 = _mm_setzero_pd();
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 if (gmx_mm_any_lt(rsq00,rcutoff2))
983 r00 = _mm_mul_pd(rsq00,rinv00);
985 /* Compute parameters for interactions between i and j atoms */
986 qq00 = _mm_mul_pd(iq0,jq0);
988 /* EWALD ELECTROSTATICS */
990 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
991 ewrt = _mm_mul_pd(r00,ewtabscale);
992 ewitab = _mm_cvttpd_epi32(ewrt);
993 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
994 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
995 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
996 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
998 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1002 fscal = _mm_and_pd(fscal,cutoff_mask);
1004 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1006 /* Calculate temporary vectorial force */
1007 tx = _mm_mul_pd(fscal,dx00);
1008 ty = _mm_mul_pd(fscal,dy00);
1009 tz = _mm_mul_pd(fscal,dz00);
1011 /* Update vectorial force */
1012 fix0 = _mm_add_pd(fix0,tx);
1013 fiy0 = _mm_add_pd(fiy0,ty);
1014 fiz0 = _mm_add_pd(fiz0,tz);
1016 fjx0 = _mm_add_pd(fjx0,tx);
1017 fjy0 = _mm_add_pd(fjy0,ty);
1018 fjz0 = _mm_add_pd(fjz0,tz);
1022 /**************************
1023 * CALCULATE INTERACTIONS *
1024 **************************/
1026 if (gmx_mm_any_lt(rsq10,rcutoff2))
1029 r10 = _mm_mul_pd(rsq10,rinv10);
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq10 = _mm_mul_pd(iq1,jq0);
1034 /* EWALD ELECTROSTATICS */
1036 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1037 ewrt = _mm_mul_pd(r10,ewtabscale);
1038 ewitab = _mm_cvttpd_epi32(ewrt);
1039 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1040 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1041 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1042 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1044 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1048 fscal = _mm_and_pd(fscal,cutoff_mask);
1050 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1052 /* Calculate temporary vectorial force */
1053 tx = _mm_mul_pd(fscal,dx10);
1054 ty = _mm_mul_pd(fscal,dy10);
1055 tz = _mm_mul_pd(fscal,dz10);
1057 /* Update vectorial force */
1058 fix1 = _mm_add_pd(fix1,tx);
1059 fiy1 = _mm_add_pd(fiy1,ty);
1060 fiz1 = _mm_add_pd(fiz1,tz);
1062 fjx0 = _mm_add_pd(fjx0,tx);
1063 fjy0 = _mm_add_pd(fjy0,ty);
1064 fjz0 = _mm_add_pd(fjz0,tz);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 if (gmx_mm_any_lt(rsq20,rcutoff2))
1075 r20 = _mm_mul_pd(rsq20,rinv20);
1077 /* Compute parameters for interactions between i and j atoms */
1078 qq20 = _mm_mul_pd(iq2,jq0);
1080 /* EWALD ELECTROSTATICS */
1082 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1083 ewrt = _mm_mul_pd(r20,ewtabscale);
1084 ewitab = _mm_cvttpd_epi32(ewrt);
1085 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1086 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1087 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1088 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1090 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1094 fscal = _mm_and_pd(fscal,cutoff_mask);
1096 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1098 /* Calculate temporary vectorial force */
1099 tx = _mm_mul_pd(fscal,dx20);
1100 ty = _mm_mul_pd(fscal,dy20);
1101 tz = _mm_mul_pd(fscal,dz20);
1103 /* Update vectorial force */
1104 fix2 = _mm_add_pd(fix2,tx);
1105 fiy2 = _mm_add_pd(fiy2,ty);
1106 fiz2 = _mm_add_pd(fiz2,tz);
1108 fjx0 = _mm_add_pd(fjx0,tx);
1109 fjy0 = _mm_add_pd(fjy0,ty);
1110 fjz0 = _mm_add_pd(fjz0,tz);
1114 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1116 /* Inner loop uses 120 flops */
1119 /* End of innermost loop */
1121 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1122 f+i_coord_offset,fshift+i_shift_offset);
1124 /* Increment number of inner iterations */
1125 inneriter += j_index_end - j_index_start;
1127 /* Outer loop uses 18 flops */
1130 /* Increment number of outer iterations */
1133 /* Update outer/inner flops */
1135 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);