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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_ElecRFCut_VdwCSTab_GeomW3P1_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_pd(fr->ic->k_rf);
123 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
124 crf = _mm_set1_pd(fr->ic->c_rf);
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_vdw->data;
130 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
140 rcutoff_scalar = fr->rcoulomb;
141 rcutoff = _mm_set1_pd(rcutoff_scalar);
142 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
144 /* Avoid stupid compiler warnings */
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_pd();
171 fiy0 = _mm_setzero_pd();
172 fiz0 = _mm_setzero_pd();
173 fix1 = _mm_setzero_pd();
174 fiy1 = _mm_setzero_pd();
175 fiz1 = _mm_setzero_pd();
176 fix2 = _mm_setzero_pd();
177 fiy2 = _mm_setzero_pd();
178 fiz2 = _mm_setzero_pd();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_pd();
182 vvdwsum = _mm_setzero_pd();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
188 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
194 /* load j atom coordinates */
195 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_pd(ix0,jx0);
200 dy00 = _mm_sub_pd(iy0,jy0);
201 dz00 = _mm_sub_pd(iz0,jz0);
202 dx10 = _mm_sub_pd(ix1,jx0);
203 dy10 = _mm_sub_pd(iy1,jy0);
204 dz10 = _mm_sub_pd(iz1,jz0);
205 dx20 = _mm_sub_pd(ix2,jx0);
206 dy20 = _mm_sub_pd(iy2,jy0);
207 dz20 = _mm_sub_pd(iz2,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
214 rinv00 = gmx_mm_invsqrt_pd(rsq00);
215 rinv10 = gmx_mm_invsqrt_pd(rsq10);
216 rinv20 = gmx_mm_invsqrt_pd(rsq20);
218 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
219 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
220 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
227 fjx0 = _mm_setzero_pd();
228 fjy0 = _mm_setzero_pd();
229 fjz0 = _mm_setzero_pd();
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 if (gmx_mm_any_lt(rsq00,rcutoff2))
238 r00 = _mm_mul_pd(rsq00,rinv00);
240 /* Compute parameters for interactions between i and j atoms */
241 qq00 = _mm_mul_pd(iq0,jq0);
242 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
243 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
245 /* Calculate table index by multiplying r with table scale and truncate to integer */
246 rt = _mm_mul_pd(r00,vftabscale);
247 vfitab = _mm_cvttpd_epi32(rt);
248 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
249 vfitab = _mm_slli_epi32(vfitab,3);
251 /* REACTION-FIELD ELECTROSTATICS */
252 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
253 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
255 /* CUBIC SPLINE TABLE DISPERSION */
256 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
257 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
258 GMX_MM_TRANSPOSE2_PD(Y,F);
259 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
260 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
261 GMX_MM_TRANSPOSE2_PD(G,H);
262 Heps = _mm_mul_pd(vfeps,H);
263 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
264 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
265 vvdw6 = _mm_mul_pd(c6_00,VV);
266 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
267 fvdw6 = _mm_mul_pd(c6_00,FF);
269 /* CUBIC SPLINE TABLE REPULSION */
270 vfitab = _mm_add_epi32(vfitab,ifour);
271 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
272 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
273 GMX_MM_TRANSPOSE2_PD(Y,F);
274 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
275 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
276 GMX_MM_TRANSPOSE2_PD(G,H);
277 Heps = _mm_mul_pd(vfeps,H);
278 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
279 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
280 vvdw12 = _mm_mul_pd(c12_00,VV);
281 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
282 fvdw12 = _mm_mul_pd(c12_00,FF);
283 vvdw = _mm_add_pd(vvdw12,vvdw6);
284 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
286 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 velec = _mm_and_pd(velec,cutoff_mask);
290 velecsum = _mm_add_pd(velecsum,velec);
291 vvdw = _mm_and_pd(vvdw,cutoff_mask);
292 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
294 fscal = _mm_add_pd(felec,fvdw);
296 fscal = _mm_and_pd(fscal,cutoff_mask);
298 /* Calculate temporary vectorial force */
299 tx = _mm_mul_pd(fscal,dx00);
300 ty = _mm_mul_pd(fscal,dy00);
301 tz = _mm_mul_pd(fscal,dz00);
303 /* Update vectorial force */
304 fix0 = _mm_add_pd(fix0,tx);
305 fiy0 = _mm_add_pd(fiy0,ty);
306 fiz0 = _mm_add_pd(fiz0,tz);
308 fjx0 = _mm_add_pd(fjx0,tx);
309 fjy0 = _mm_add_pd(fjy0,ty);
310 fjz0 = _mm_add_pd(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 if (gmx_mm_any_lt(rsq10,rcutoff2))
321 /* Compute parameters for interactions between i and j atoms */
322 qq10 = _mm_mul_pd(iq1,jq0);
324 /* REACTION-FIELD ELECTROSTATICS */
325 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
326 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
328 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velec = _mm_and_pd(velec,cutoff_mask);
332 velecsum = _mm_add_pd(velecsum,velec);
336 fscal = _mm_and_pd(fscal,cutoff_mask);
338 /* Calculate temporary vectorial force */
339 tx = _mm_mul_pd(fscal,dx10);
340 ty = _mm_mul_pd(fscal,dy10);
341 tz = _mm_mul_pd(fscal,dz10);
343 /* Update vectorial force */
344 fix1 = _mm_add_pd(fix1,tx);
345 fiy1 = _mm_add_pd(fiy1,ty);
346 fiz1 = _mm_add_pd(fiz1,tz);
348 fjx0 = _mm_add_pd(fjx0,tx);
349 fjy0 = _mm_add_pd(fjy0,ty);
350 fjz0 = _mm_add_pd(fjz0,tz);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 if (gmx_mm_any_lt(rsq20,rcutoff2))
361 /* Compute parameters for interactions between i and j atoms */
362 qq20 = _mm_mul_pd(iq2,jq0);
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
366 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
368 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm_and_pd(velec,cutoff_mask);
372 velecsum = _mm_add_pd(velecsum,velec);
376 fscal = _mm_and_pd(fscal,cutoff_mask);
378 /* Calculate temporary vectorial force */
379 tx = _mm_mul_pd(fscal,dx20);
380 ty = _mm_mul_pd(fscal,dy20);
381 tz = _mm_mul_pd(fscal,dz20);
383 /* Update vectorial force */
384 fix2 = _mm_add_pd(fix2,tx);
385 fiy2 = _mm_add_pd(fiy2,ty);
386 fiz2 = _mm_add_pd(fiz2,tz);
388 fjx0 = _mm_add_pd(fjx0,tx);
389 fjy0 = _mm_add_pd(fjy0,ty);
390 fjz0 = _mm_add_pd(fjz0,tz);
394 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
396 /* Inner loop uses 147 flops */
403 j_coord_offsetA = DIM*jnrA;
405 /* load j atom coordinates */
406 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
409 /* Calculate displacement vector */
410 dx00 = _mm_sub_pd(ix0,jx0);
411 dy00 = _mm_sub_pd(iy0,jy0);
412 dz00 = _mm_sub_pd(iz0,jz0);
413 dx10 = _mm_sub_pd(ix1,jx0);
414 dy10 = _mm_sub_pd(iy1,jy0);
415 dz10 = _mm_sub_pd(iz1,jz0);
416 dx20 = _mm_sub_pd(ix2,jx0);
417 dy20 = _mm_sub_pd(iy2,jy0);
418 dz20 = _mm_sub_pd(iz2,jz0);
420 /* Calculate squared distance and things based on it */
421 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
422 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
423 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
425 rinv00 = gmx_mm_invsqrt_pd(rsq00);
426 rinv10 = gmx_mm_invsqrt_pd(rsq10);
427 rinv20 = gmx_mm_invsqrt_pd(rsq20);
429 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
430 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
431 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
433 /* Load parameters for j particles */
434 jq0 = _mm_load_sd(charge+jnrA+0);
435 vdwjidx0A = 2*vdwtype[jnrA+0];
437 fjx0 = _mm_setzero_pd();
438 fjy0 = _mm_setzero_pd();
439 fjz0 = _mm_setzero_pd();
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 if (gmx_mm_any_lt(rsq00,rcutoff2))
448 r00 = _mm_mul_pd(rsq00,rinv00);
450 /* Compute parameters for interactions between i and j atoms */
451 qq00 = _mm_mul_pd(iq0,jq0);
452 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
454 /* Calculate table index by multiplying r with table scale and truncate to integer */
455 rt = _mm_mul_pd(r00,vftabscale);
456 vfitab = _mm_cvttpd_epi32(rt);
457 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
458 vfitab = _mm_slli_epi32(vfitab,3);
460 /* REACTION-FIELD ELECTROSTATICS */
461 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
462 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
464 /* CUBIC SPLINE TABLE DISPERSION */
465 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
466 F = _mm_setzero_pd();
467 GMX_MM_TRANSPOSE2_PD(Y,F);
468 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
469 H = _mm_setzero_pd();
470 GMX_MM_TRANSPOSE2_PD(G,H);
471 Heps = _mm_mul_pd(vfeps,H);
472 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
473 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
474 vvdw6 = _mm_mul_pd(c6_00,VV);
475 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
476 fvdw6 = _mm_mul_pd(c6_00,FF);
478 /* CUBIC SPLINE TABLE REPULSION */
479 vfitab = _mm_add_epi32(vfitab,ifour);
480 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
481 F = _mm_setzero_pd();
482 GMX_MM_TRANSPOSE2_PD(Y,F);
483 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
484 H = _mm_setzero_pd();
485 GMX_MM_TRANSPOSE2_PD(G,H);
486 Heps = _mm_mul_pd(vfeps,H);
487 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
488 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
489 vvdw12 = _mm_mul_pd(c12_00,VV);
490 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
491 fvdw12 = _mm_mul_pd(c12_00,FF);
492 vvdw = _mm_add_pd(vvdw12,vvdw6);
493 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
495 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velec = _mm_and_pd(velec,cutoff_mask);
499 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
500 velecsum = _mm_add_pd(velecsum,velec);
501 vvdw = _mm_and_pd(vvdw,cutoff_mask);
502 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
503 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
505 fscal = _mm_add_pd(felec,fvdw);
507 fscal = _mm_and_pd(fscal,cutoff_mask);
509 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
511 /* Calculate temporary vectorial force */
512 tx = _mm_mul_pd(fscal,dx00);
513 ty = _mm_mul_pd(fscal,dy00);
514 tz = _mm_mul_pd(fscal,dz00);
516 /* Update vectorial force */
517 fix0 = _mm_add_pd(fix0,tx);
518 fiy0 = _mm_add_pd(fiy0,ty);
519 fiz0 = _mm_add_pd(fiz0,tz);
521 fjx0 = _mm_add_pd(fjx0,tx);
522 fjy0 = _mm_add_pd(fjy0,ty);
523 fjz0 = _mm_add_pd(fjz0,tz);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 if (gmx_mm_any_lt(rsq10,rcutoff2))
534 /* Compute parameters for interactions between i and j atoms */
535 qq10 = _mm_mul_pd(iq1,jq0);
537 /* REACTION-FIELD ELECTROSTATICS */
538 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
539 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
541 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm_and_pd(velec,cutoff_mask);
545 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
546 velecsum = _mm_add_pd(velecsum,velec);
550 fscal = _mm_and_pd(fscal,cutoff_mask);
552 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
554 /* Calculate temporary vectorial force */
555 tx = _mm_mul_pd(fscal,dx10);
556 ty = _mm_mul_pd(fscal,dy10);
557 tz = _mm_mul_pd(fscal,dz10);
559 /* Update vectorial force */
560 fix1 = _mm_add_pd(fix1,tx);
561 fiy1 = _mm_add_pd(fiy1,ty);
562 fiz1 = _mm_add_pd(fiz1,tz);
564 fjx0 = _mm_add_pd(fjx0,tx);
565 fjy0 = _mm_add_pd(fjy0,ty);
566 fjz0 = _mm_add_pd(fjz0,tz);
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 if (gmx_mm_any_lt(rsq20,rcutoff2))
577 /* Compute parameters for interactions between i and j atoms */
578 qq20 = _mm_mul_pd(iq2,jq0);
580 /* REACTION-FIELD ELECTROSTATICS */
581 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
582 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
584 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 velec = _mm_and_pd(velec,cutoff_mask);
588 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
589 velecsum = _mm_add_pd(velecsum,velec);
593 fscal = _mm_and_pd(fscal,cutoff_mask);
595 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
597 /* Calculate temporary vectorial force */
598 tx = _mm_mul_pd(fscal,dx20);
599 ty = _mm_mul_pd(fscal,dy20);
600 tz = _mm_mul_pd(fscal,dz20);
602 /* Update vectorial force */
603 fix2 = _mm_add_pd(fix2,tx);
604 fiy2 = _mm_add_pd(fiy2,ty);
605 fiz2 = _mm_add_pd(fiz2,tz);
607 fjx0 = _mm_add_pd(fjx0,tx);
608 fjy0 = _mm_add_pd(fjy0,ty);
609 fjz0 = _mm_add_pd(fjz0,tz);
613 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
615 /* Inner loop uses 147 flops */
618 /* End of innermost loop */
620 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
621 f+i_coord_offset,fshift+i_shift_offset);
624 /* Update potential energies */
625 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
626 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
628 /* Increment number of inner iterations */
629 inneriter += j_index_end - j_index_start;
631 /* Outer loop uses 20 flops */
634 /* Increment number of outer iterations */
637 /* Update outer/inner flops */
639 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*147);
642 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse2_double
643 * Electrostatics interaction: ReactionField
644 * VdW interaction: CubicSplineTable
645 * Geometry: Water3-Particle
646 * Calculate force/pot: Force
649 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse2_double
650 (t_nblist * gmx_restrict nlist,
651 rvec * gmx_restrict xx,
652 rvec * gmx_restrict ff,
653 t_forcerec * gmx_restrict fr,
654 t_mdatoms * gmx_restrict mdatoms,
655 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
656 t_nrnb * gmx_restrict nrnb)
658 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
659 * just 0 for non-waters.
660 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
661 * jnr indices corresponding to data put in the four positions in the SIMD register.
663 int i_shift_offset,i_coord_offset,outeriter,inneriter;
664 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
666 int j_coord_offsetA,j_coord_offsetB;
667 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
669 real *shiftvec,*fshift,*x,*f;
670 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
672 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
674 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
676 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
677 int vdwjidx0A,vdwjidx0B;
678 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
679 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
680 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
681 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
682 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
685 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
688 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
689 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
691 __m128i ifour = _mm_set1_epi32(4);
692 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
694 __m128d dummy_mask,cutoff_mask;
695 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
696 __m128d one = _mm_set1_pd(1.0);
697 __m128d two = _mm_set1_pd(2.0);
703 jindex = nlist->jindex;
705 shiftidx = nlist->shift;
707 shiftvec = fr->shift_vec[0];
708 fshift = fr->fshift[0];
709 facel = _mm_set1_pd(fr->epsfac);
710 charge = mdatoms->chargeA;
711 krf = _mm_set1_pd(fr->ic->k_rf);
712 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
713 crf = _mm_set1_pd(fr->ic->c_rf);
714 nvdwtype = fr->ntype;
716 vdwtype = mdatoms->typeA;
718 vftab = kernel_data->table_vdw->data;
719 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
721 /* Setup water-specific parameters */
722 inr = nlist->iinr[0];
723 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
724 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
725 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
726 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
728 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
729 rcutoff_scalar = fr->rcoulomb;
730 rcutoff = _mm_set1_pd(rcutoff_scalar);
731 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
733 /* Avoid stupid compiler warnings */
741 /* Start outer loop over neighborlists */
742 for(iidx=0; iidx<nri; iidx++)
744 /* Load shift vector for this list */
745 i_shift_offset = DIM*shiftidx[iidx];
747 /* Load limits for loop over neighbors */
748 j_index_start = jindex[iidx];
749 j_index_end = jindex[iidx+1];
751 /* Get outer coordinate index */
753 i_coord_offset = DIM*inr;
755 /* Load i particle coords and add shift vector */
756 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
757 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
759 fix0 = _mm_setzero_pd();
760 fiy0 = _mm_setzero_pd();
761 fiz0 = _mm_setzero_pd();
762 fix1 = _mm_setzero_pd();
763 fiy1 = _mm_setzero_pd();
764 fiz1 = _mm_setzero_pd();
765 fix2 = _mm_setzero_pd();
766 fiy2 = _mm_setzero_pd();
767 fiz2 = _mm_setzero_pd();
769 /* Start inner kernel loop */
770 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
773 /* Get j neighbor index, and coordinate index */
776 j_coord_offsetA = DIM*jnrA;
777 j_coord_offsetB = DIM*jnrB;
779 /* load j atom coordinates */
780 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
783 /* Calculate displacement vector */
784 dx00 = _mm_sub_pd(ix0,jx0);
785 dy00 = _mm_sub_pd(iy0,jy0);
786 dz00 = _mm_sub_pd(iz0,jz0);
787 dx10 = _mm_sub_pd(ix1,jx0);
788 dy10 = _mm_sub_pd(iy1,jy0);
789 dz10 = _mm_sub_pd(iz1,jz0);
790 dx20 = _mm_sub_pd(ix2,jx0);
791 dy20 = _mm_sub_pd(iy2,jy0);
792 dz20 = _mm_sub_pd(iz2,jz0);
794 /* Calculate squared distance and things based on it */
795 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
796 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
797 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
799 rinv00 = gmx_mm_invsqrt_pd(rsq00);
800 rinv10 = gmx_mm_invsqrt_pd(rsq10);
801 rinv20 = gmx_mm_invsqrt_pd(rsq20);
803 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
804 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
805 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
807 /* Load parameters for j particles */
808 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
809 vdwjidx0A = 2*vdwtype[jnrA+0];
810 vdwjidx0B = 2*vdwtype[jnrB+0];
812 fjx0 = _mm_setzero_pd();
813 fjy0 = _mm_setzero_pd();
814 fjz0 = _mm_setzero_pd();
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 if (gmx_mm_any_lt(rsq00,rcutoff2))
823 r00 = _mm_mul_pd(rsq00,rinv00);
825 /* Compute parameters for interactions between i and j atoms */
826 qq00 = _mm_mul_pd(iq0,jq0);
827 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
828 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
830 /* Calculate table index by multiplying r with table scale and truncate to integer */
831 rt = _mm_mul_pd(r00,vftabscale);
832 vfitab = _mm_cvttpd_epi32(rt);
833 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
834 vfitab = _mm_slli_epi32(vfitab,3);
836 /* REACTION-FIELD ELECTROSTATICS */
837 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
839 /* CUBIC SPLINE TABLE DISPERSION */
840 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
841 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
842 GMX_MM_TRANSPOSE2_PD(Y,F);
843 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
844 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
845 GMX_MM_TRANSPOSE2_PD(G,H);
846 Heps = _mm_mul_pd(vfeps,H);
847 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
848 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
849 fvdw6 = _mm_mul_pd(c6_00,FF);
851 /* CUBIC SPLINE TABLE REPULSION */
852 vfitab = _mm_add_epi32(vfitab,ifour);
853 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
854 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
855 GMX_MM_TRANSPOSE2_PD(Y,F);
856 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
857 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
858 GMX_MM_TRANSPOSE2_PD(G,H);
859 Heps = _mm_mul_pd(vfeps,H);
860 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
861 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
862 fvdw12 = _mm_mul_pd(c12_00,FF);
863 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
865 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
867 fscal = _mm_add_pd(felec,fvdw);
869 fscal = _mm_and_pd(fscal,cutoff_mask);
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_pd(fscal,dx00);
873 ty = _mm_mul_pd(fscal,dy00);
874 tz = _mm_mul_pd(fscal,dz00);
876 /* Update vectorial force */
877 fix0 = _mm_add_pd(fix0,tx);
878 fiy0 = _mm_add_pd(fiy0,ty);
879 fiz0 = _mm_add_pd(fiz0,tz);
881 fjx0 = _mm_add_pd(fjx0,tx);
882 fjy0 = _mm_add_pd(fjy0,ty);
883 fjz0 = _mm_add_pd(fjz0,tz);
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 if (gmx_mm_any_lt(rsq10,rcutoff2))
894 /* Compute parameters for interactions between i and j atoms */
895 qq10 = _mm_mul_pd(iq1,jq0);
897 /* REACTION-FIELD ELECTROSTATICS */
898 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
900 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
904 fscal = _mm_and_pd(fscal,cutoff_mask);
906 /* Calculate temporary vectorial force */
907 tx = _mm_mul_pd(fscal,dx10);
908 ty = _mm_mul_pd(fscal,dy10);
909 tz = _mm_mul_pd(fscal,dz10);
911 /* Update vectorial force */
912 fix1 = _mm_add_pd(fix1,tx);
913 fiy1 = _mm_add_pd(fiy1,ty);
914 fiz1 = _mm_add_pd(fiz1,tz);
916 fjx0 = _mm_add_pd(fjx0,tx);
917 fjy0 = _mm_add_pd(fjy0,ty);
918 fjz0 = _mm_add_pd(fjz0,tz);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_mm_any_lt(rsq20,rcutoff2))
929 /* Compute parameters for interactions between i and j atoms */
930 qq20 = _mm_mul_pd(iq2,jq0);
932 /* REACTION-FIELD ELECTROSTATICS */
933 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
935 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
939 fscal = _mm_and_pd(fscal,cutoff_mask);
941 /* Calculate temporary vectorial force */
942 tx = _mm_mul_pd(fscal,dx20);
943 ty = _mm_mul_pd(fscal,dy20);
944 tz = _mm_mul_pd(fscal,dz20);
946 /* Update vectorial force */
947 fix2 = _mm_add_pd(fix2,tx);
948 fiy2 = _mm_add_pd(fiy2,ty);
949 fiz2 = _mm_add_pd(fiz2,tz);
951 fjx0 = _mm_add_pd(fjx0,tx);
952 fjy0 = _mm_add_pd(fjy0,ty);
953 fjz0 = _mm_add_pd(fjz0,tz);
957 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
959 /* Inner loop uses 120 flops */
966 j_coord_offsetA = DIM*jnrA;
968 /* load j atom coordinates */
969 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
972 /* Calculate displacement vector */
973 dx00 = _mm_sub_pd(ix0,jx0);
974 dy00 = _mm_sub_pd(iy0,jy0);
975 dz00 = _mm_sub_pd(iz0,jz0);
976 dx10 = _mm_sub_pd(ix1,jx0);
977 dy10 = _mm_sub_pd(iy1,jy0);
978 dz10 = _mm_sub_pd(iz1,jz0);
979 dx20 = _mm_sub_pd(ix2,jx0);
980 dy20 = _mm_sub_pd(iy2,jy0);
981 dz20 = _mm_sub_pd(iz2,jz0);
983 /* Calculate squared distance and things based on it */
984 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
985 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
986 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
988 rinv00 = gmx_mm_invsqrt_pd(rsq00);
989 rinv10 = gmx_mm_invsqrt_pd(rsq10);
990 rinv20 = gmx_mm_invsqrt_pd(rsq20);
992 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
993 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
994 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
996 /* Load parameters for j particles */
997 jq0 = _mm_load_sd(charge+jnrA+0);
998 vdwjidx0A = 2*vdwtype[jnrA+0];
1000 fjx0 = _mm_setzero_pd();
1001 fjy0 = _mm_setzero_pd();
1002 fjz0 = _mm_setzero_pd();
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 if (gmx_mm_any_lt(rsq00,rcutoff2))
1011 r00 = _mm_mul_pd(rsq00,rinv00);
1013 /* Compute parameters for interactions between i and j atoms */
1014 qq00 = _mm_mul_pd(iq0,jq0);
1015 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1017 /* Calculate table index by multiplying r with table scale and truncate to integer */
1018 rt = _mm_mul_pd(r00,vftabscale);
1019 vfitab = _mm_cvttpd_epi32(rt);
1020 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1021 vfitab = _mm_slli_epi32(vfitab,3);
1023 /* REACTION-FIELD ELECTROSTATICS */
1024 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1026 /* CUBIC SPLINE TABLE DISPERSION */
1027 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1028 F = _mm_setzero_pd();
1029 GMX_MM_TRANSPOSE2_PD(Y,F);
1030 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1031 H = _mm_setzero_pd();
1032 GMX_MM_TRANSPOSE2_PD(G,H);
1033 Heps = _mm_mul_pd(vfeps,H);
1034 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1035 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1036 fvdw6 = _mm_mul_pd(c6_00,FF);
1038 /* CUBIC SPLINE TABLE REPULSION */
1039 vfitab = _mm_add_epi32(vfitab,ifour);
1040 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1041 F = _mm_setzero_pd();
1042 GMX_MM_TRANSPOSE2_PD(Y,F);
1043 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1044 H = _mm_setzero_pd();
1045 GMX_MM_TRANSPOSE2_PD(G,H);
1046 Heps = _mm_mul_pd(vfeps,H);
1047 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1048 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1049 fvdw12 = _mm_mul_pd(c12_00,FF);
1050 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1052 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1054 fscal = _mm_add_pd(felec,fvdw);
1056 fscal = _mm_and_pd(fscal,cutoff_mask);
1058 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1060 /* Calculate temporary vectorial force */
1061 tx = _mm_mul_pd(fscal,dx00);
1062 ty = _mm_mul_pd(fscal,dy00);
1063 tz = _mm_mul_pd(fscal,dz00);
1065 /* Update vectorial force */
1066 fix0 = _mm_add_pd(fix0,tx);
1067 fiy0 = _mm_add_pd(fiy0,ty);
1068 fiz0 = _mm_add_pd(fiz0,tz);
1070 fjx0 = _mm_add_pd(fjx0,tx);
1071 fjy0 = _mm_add_pd(fjy0,ty);
1072 fjz0 = _mm_add_pd(fjz0,tz);
1076 /**************************
1077 * CALCULATE INTERACTIONS *
1078 **************************/
1080 if (gmx_mm_any_lt(rsq10,rcutoff2))
1083 /* Compute parameters for interactions between i and j atoms */
1084 qq10 = _mm_mul_pd(iq1,jq0);
1086 /* REACTION-FIELD ELECTROSTATICS */
1087 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1089 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1093 fscal = _mm_and_pd(fscal,cutoff_mask);
1095 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1097 /* Calculate temporary vectorial force */
1098 tx = _mm_mul_pd(fscal,dx10);
1099 ty = _mm_mul_pd(fscal,dy10);
1100 tz = _mm_mul_pd(fscal,dz10);
1102 /* Update vectorial force */
1103 fix1 = _mm_add_pd(fix1,tx);
1104 fiy1 = _mm_add_pd(fiy1,ty);
1105 fiz1 = _mm_add_pd(fiz1,tz);
1107 fjx0 = _mm_add_pd(fjx0,tx);
1108 fjy0 = _mm_add_pd(fjy0,ty);
1109 fjz0 = _mm_add_pd(fjz0,tz);
1113 /**************************
1114 * CALCULATE INTERACTIONS *
1115 **************************/
1117 if (gmx_mm_any_lt(rsq20,rcutoff2))
1120 /* Compute parameters for interactions between i and j atoms */
1121 qq20 = _mm_mul_pd(iq2,jq0);
1123 /* REACTION-FIELD ELECTROSTATICS */
1124 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1126 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1130 fscal = _mm_and_pd(fscal,cutoff_mask);
1132 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1134 /* Calculate temporary vectorial force */
1135 tx = _mm_mul_pd(fscal,dx20);
1136 ty = _mm_mul_pd(fscal,dy20);
1137 tz = _mm_mul_pd(fscal,dz20);
1139 /* Update vectorial force */
1140 fix2 = _mm_add_pd(fix2,tx);
1141 fiy2 = _mm_add_pd(fiy2,ty);
1142 fiz2 = _mm_add_pd(fiz2,tz);
1144 fjx0 = _mm_add_pd(fjx0,tx);
1145 fjy0 = _mm_add_pd(fjy0,ty);
1146 fjz0 = _mm_add_pd(fjz0,tz);
1150 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1152 /* Inner loop uses 120 flops */
1155 /* End of innermost loop */
1157 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1158 f+i_coord_offset,fshift+i_shift_offset);
1160 /* Increment number of inner iterations */
1161 inneriter += j_index_end - j_index_start;
1163 /* Outer loop uses 18 flops */
1166 /* Increment number of outer iterations */
1169 /* Update outer/inner flops */
1171 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*120);