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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse4_1_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
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 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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
101 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
103 __m128i ifour = _mm_set1_epi32(4);
104 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
106 __m128d dummy_mask,cutoff_mask;
107 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
108 __m128d one = _mm_set1_pd(1.0);
109 __m128d two = _mm_set1_pd(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_pd(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm_set1_pd(fr->ic->k_rf);
124 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
125 crf = _mm_set1_pd(fr->ic->c_rf);
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 vftab = kernel_data->table_vdw->data;
131 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[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 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
166 fix0 = _mm_setzero_pd();
167 fiy0 = _mm_setzero_pd();
168 fiz0 = _mm_setzero_pd();
169 fix1 = _mm_setzero_pd();
170 fiy1 = _mm_setzero_pd();
171 fiz1 = _mm_setzero_pd();
172 fix2 = _mm_setzero_pd();
173 fiy2 = _mm_setzero_pd();
174 fiz2 = _mm_setzero_pd();
175 fix3 = _mm_setzero_pd();
176 fiy3 = _mm_setzero_pd();
177 fiz3 = _mm_setzero_pd();
179 /* Reset potential sums */
180 velecsum = _mm_setzero_pd();
181 vvdwsum = _mm_setzero_pd();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
187 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_pd(ix0,jx0);
199 dy00 = _mm_sub_pd(iy0,jy0);
200 dz00 = _mm_sub_pd(iz0,jz0);
201 dx10 = _mm_sub_pd(ix1,jx0);
202 dy10 = _mm_sub_pd(iy1,jy0);
203 dz10 = _mm_sub_pd(iz1,jz0);
204 dx20 = _mm_sub_pd(ix2,jx0);
205 dy20 = _mm_sub_pd(iy2,jy0);
206 dz20 = _mm_sub_pd(iz2,jz0);
207 dx30 = _mm_sub_pd(ix3,jx0);
208 dy30 = _mm_sub_pd(iy3,jy0);
209 dz30 = _mm_sub_pd(iz3,jz0);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
213 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
214 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
215 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
217 rinv00 = gmx_mm_invsqrt_pd(rsq00);
218 rinv10 = gmx_mm_invsqrt_pd(rsq10);
219 rinv20 = gmx_mm_invsqrt_pd(rsq20);
220 rinv30 = gmx_mm_invsqrt_pd(rsq30);
222 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
223 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
224 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
231 fjx0 = _mm_setzero_pd();
232 fjy0 = _mm_setzero_pd();
233 fjz0 = _mm_setzero_pd();
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 r00 = _mm_mul_pd(rsq00,rinv00);
241 /* Compute parameters for interactions between i and j atoms */
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_round_pd(rt, _MM_FROUND_FLOOR));
249 vfitab = _mm_slli_epi32(vfitab,3);
251 /* CUBIC SPLINE TABLE DISPERSION */
252 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
253 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
254 GMX_MM_TRANSPOSE2_PD(Y,F);
255 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
256 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
257 GMX_MM_TRANSPOSE2_PD(G,H);
258 Heps = _mm_mul_pd(vfeps,H);
259 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
260 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
261 vvdw6 = _mm_mul_pd(c6_00,VV);
262 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
263 fvdw6 = _mm_mul_pd(c6_00,FF);
265 /* CUBIC SPLINE TABLE REPULSION */
266 vfitab = _mm_add_epi32(vfitab,ifour);
267 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
268 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
269 GMX_MM_TRANSPOSE2_PD(Y,F);
270 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
271 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
272 GMX_MM_TRANSPOSE2_PD(G,H);
273 Heps = _mm_mul_pd(vfeps,H);
274 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
275 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
276 vvdw12 = _mm_mul_pd(c12_00,VV);
277 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
278 fvdw12 = _mm_mul_pd(c12_00,FF);
279 vvdw = _mm_add_pd(vvdw12,vvdw6);
280 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
287 /* Calculate temporary vectorial force */
288 tx = _mm_mul_pd(fscal,dx00);
289 ty = _mm_mul_pd(fscal,dy00);
290 tz = _mm_mul_pd(fscal,dz00);
292 /* Update vectorial force */
293 fix0 = _mm_add_pd(fix0,tx);
294 fiy0 = _mm_add_pd(fiy0,ty);
295 fiz0 = _mm_add_pd(fiz0,tz);
297 fjx0 = _mm_add_pd(fjx0,tx);
298 fjy0 = _mm_add_pd(fjy0,ty);
299 fjz0 = _mm_add_pd(fjz0,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_pd(iq1,jq0);
308 /* REACTION-FIELD ELECTROSTATICS */
309 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
310 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velecsum = _mm_add_pd(velecsum,velec);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_pd(fscal,dx10);
319 ty = _mm_mul_pd(fscal,dy10);
320 tz = _mm_mul_pd(fscal,dz10);
322 /* Update vectorial force */
323 fix1 = _mm_add_pd(fix1,tx);
324 fiy1 = _mm_add_pd(fiy1,ty);
325 fiz1 = _mm_add_pd(fiz1,tz);
327 fjx0 = _mm_add_pd(fjx0,tx);
328 fjy0 = _mm_add_pd(fjy0,ty);
329 fjz0 = _mm_add_pd(fjz0,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 /* Compute parameters for interactions between i and j atoms */
336 qq20 = _mm_mul_pd(iq2,jq0);
338 /* REACTION-FIELD ELECTROSTATICS */
339 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
340 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_pd(velecsum,velec);
347 /* Calculate temporary vectorial force */
348 tx = _mm_mul_pd(fscal,dx20);
349 ty = _mm_mul_pd(fscal,dy20);
350 tz = _mm_mul_pd(fscal,dz20);
352 /* Update vectorial force */
353 fix2 = _mm_add_pd(fix2,tx);
354 fiy2 = _mm_add_pd(fiy2,ty);
355 fiz2 = _mm_add_pd(fiz2,tz);
357 fjx0 = _mm_add_pd(fjx0,tx);
358 fjy0 = _mm_add_pd(fjy0,ty);
359 fjz0 = _mm_add_pd(fjz0,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 /* Compute parameters for interactions between i and j atoms */
366 qq30 = _mm_mul_pd(iq3,jq0);
368 /* REACTION-FIELD ELECTROSTATICS */
369 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
370 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_pd(velecsum,velec);
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_pd(fscal,dx30);
379 ty = _mm_mul_pd(fscal,dy30);
380 tz = _mm_mul_pd(fscal,dz30);
382 /* Update vectorial force */
383 fix3 = _mm_add_pd(fix3,tx);
384 fiy3 = _mm_add_pd(fiy3,ty);
385 fiz3 = _mm_add_pd(fiz3,tz);
387 fjx0 = _mm_add_pd(fjx0,tx);
388 fjy0 = _mm_add_pd(fjy0,ty);
389 fjz0 = _mm_add_pd(fjz0,tz);
391 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
393 /* Inner loop uses 155 flops */
400 j_coord_offsetA = DIM*jnrA;
402 /* load j atom coordinates */
403 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
406 /* Calculate displacement vector */
407 dx00 = _mm_sub_pd(ix0,jx0);
408 dy00 = _mm_sub_pd(iy0,jy0);
409 dz00 = _mm_sub_pd(iz0,jz0);
410 dx10 = _mm_sub_pd(ix1,jx0);
411 dy10 = _mm_sub_pd(iy1,jy0);
412 dz10 = _mm_sub_pd(iz1,jz0);
413 dx20 = _mm_sub_pd(ix2,jx0);
414 dy20 = _mm_sub_pd(iy2,jy0);
415 dz20 = _mm_sub_pd(iz2,jz0);
416 dx30 = _mm_sub_pd(ix3,jx0);
417 dy30 = _mm_sub_pd(iy3,jy0);
418 dz30 = _mm_sub_pd(iz3,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);
424 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
426 rinv00 = gmx_mm_invsqrt_pd(rsq00);
427 rinv10 = gmx_mm_invsqrt_pd(rsq10);
428 rinv20 = gmx_mm_invsqrt_pd(rsq20);
429 rinv30 = gmx_mm_invsqrt_pd(rsq30);
431 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
432 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
433 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
435 /* Load parameters for j particles */
436 jq0 = _mm_load_sd(charge+jnrA+0);
437 vdwjidx0A = 2*vdwtype[jnrA+0];
439 fjx0 = _mm_setzero_pd();
440 fjy0 = _mm_setzero_pd();
441 fjz0 = _mm_setzero_pd();
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 r00 = _mm_mul_pd(rsq00,rinv00);
449 /* Compute parameters for interactions between i and j atoms */
450 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
452 /* Calculate table index by multiplying r with table scale and truncate to integer */
453 rt = _mm_mul_pd(r00,vftabscale);
454 vfitab = _mm_cvttpd_epi32(rt);
455 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
456 vfitab = _mm_slli_epi32(vfitab,3);
458 /* CUBIC SPLINE TABLE DISPERSION */
459 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
460 F = _mm_setzero_pd();
461 GMX_MM_TRANSPOSE2_PD(Y,F);
462 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
463 H = _mm_setzero_pd();
464 GMX_MM_TRANSPOSE2_PD(G,H);
465 Heps = _mm_mul_pd(vfeps,H);
466 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
467 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
468 vvdw6 = _mm_mul_pd(c6_00,VV);
469 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
470 fvdw6 = _mm_mul_pd(c6_00,FF);
472 /* CUBIC SPLINE TABLE REPULSION */
473 vfitab = _mm_add_epi32(vfitab,ifour);
474 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
475 F = _mm_setzero_pd();
476 GMX_MM_TRANSPOSE2_PD(Y,F);
477 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
478 H = _mm_setzero_pd();
479 GMX_MM_TRANSPOSE2_PD(G,H);
480 Heps = _mm_mul_pd(vfeps,H);
481 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
482 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
483 vvdw12 = _mm_mul_pd(c12_00,VV);
484 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
485 fvdw12 = _mm_mul_pd(c12_00,FF);
486 vvdw = _mm_add_pd(vvdw12,vvdw6);
487 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
491 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
495 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
497 /* Calculate temporary vectorial force */
498 tx = _mm_mul_pd(fscal,dx00);
499 ty = _mm_mul_pd(fscal,dy00);
500 tz = _mm_mul_pd(fscal,dz00);
502 /* Update vectorial force */
503 fix0 = _mm_add_pd(fix0,tx);
504 fiy0 = _mm_add_pd(fiy0,ty);
505 fiz0 = _mm_add_pd(fiz0,tz);
507 fjx0 = _mm_add_pd(fjx0,tx);
508 fjy0 = _mm_add_pd(fjy0,ty);
509 fjz0 = _mm_add_pd(fjz0,tz);
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
515 /* Compute parameters for interactions between i and j atoms */
516 qq10 = _mm_mul_pd(iq1,jq0);
518 /* REACTION-FIELD ELECTROSTATICS */
519 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
520 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
524 velecsum = _mm_add_pd(velecsum,velec);
528 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_pd(fscal,dx10);
532 ty = _mm_mul_pd(fscal,dy10);
533 tz = _mm_mul_pd(fscal,dz10);
535 /* Update vectorial force */
536 fix1 = _mm_add_pd(fix1,tx);
537 fiy1 = _mm_add_pd(fiy1,ty);
538 fiz1 = _mm_add_pd(fiz1,tz);
540 fjx0 = _mm_add_pd(fjx0,tx);
541 fjy0 = _mm_add_pd(fjy0,ty);
542 fjz0 = _mm_add_pd(fjz0,tz);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 /* Compute parameters for interactions between i and j atoms */
549 qq20 = _mm_mul_pd(iq2,jq0);
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
553 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
557 velecsum = _mm_add_pd(velecsum,velec);
561 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
563 /* Calculate temporary vectorial force */
564 tx = _mm_mul_pd(fscal,dx20);
565 ty = _mm_mul_pd(fscal,dy20);
566 tz = _mm_mul_pd(fscal,dz20);
568 /* Update vectorial force */
569 fix2 = _mm_add_pd(fix2,tx);
570 fiy2 = _mm_add_pd(fiy2,ty);
571 fiz2 = _mm_add_pd(fiz2,tz);
573 fjx0 = _mm_add_pd(fjx0,tx);
574 fjy0 = _mm_add_pd(fjy0,ty);
575 fjz0 = _mm_add_pd(fjz0,tz);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 /* Compute parameters for interactions between i and j atoms */
582 qq30 = _mm_mul_pd(iq3,jq0);
584 /* REACTION-FIELD ELECTROSTATICS */
585 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
586 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
590 velecsum = _mm_add_pd(velecsum,velec);
594 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
596 /* Calculate temporary vectorial force */
597 tx = _mm_mul_pd(fscal,dx30);
598 ty = _mm_mul_pd(fscal,dy30);
599 tz = _mm_mul_pd(fscal,dz30);
601 /* Update vectorial force */
602 fix3 = _mm_add_pd(fix3,tx);
603 fiy3 = _mm_add_pd(fiy3,ty);
604 fiz3 = _mm_add_pd(fiz3,tz);
606 fjx0 = _mm_add_pd(fjx0,tx);
607 fjy0 = _mm_add_pd(fjy0,ty);
608 fjz0 = _mm_add_pd(fjz0,tz);
610 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
612 /* Inner loop uses 155 flops */
615 /* End of innermost loop */
617 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
618 f+i_coord_offset,fshift+i_shift_offset);
621 /* Update potential energies */
622 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
623 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
625 /* Increment number of inner iterations */
626 inneriter += j_index_end - j_index_start;
628 /* Outer loop uses 26 flops */
631 /* Increment number of outer iterations */
634 /* Update outer/inner flops */
636 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*155);
639 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_double
640 * Electrostatics interaction: ReactionField
641 * VdW interaction: CubicSplineTable
642 * Geometry: Water4-Particle
643 * Calculate force/pot: Force
646 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_double
647 (t_nblist * gmx_restrict nlist,
648 rvec * gmx_restrict xx,
649 rvec * gmx_restrict ff,
650 t_forcerec * gmx_restrict fr,
651 t_mdatoms * gmx_restrict mdatoms,
652 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
653 t_nrnb * gmx_restrict nrnb)
655 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
656 * just 0 for non-waters.
657 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
658 * jnr indices corresponding to data put in the four positions in the SIMD register.
660 int i_shift_offset,i_coord_offset,outeriter,inneriter;
661 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
663 int j_coord_offsetA,j_coord_offsetB;
664 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
666 real *shiftvec,*fshift,*x,*f;
667 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
669 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
671 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
673 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
675 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
676 int vdwjidx0A,vdwjidx0B;
677 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
678 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
679 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
680 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
681 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
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 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
724 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
725 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
726 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
728 /* Avoid stupid compiler warnings */
736 /* Start outer loop over neighborlists */
737 for(iidx=0; iidx<nri; iidx++)
739 /* Load shift vector for this list */
740 i_shift_offset = DIM*shiftidx[iidx];
742 /* Load limits for loop over neighbors */
743 j_index_start = jindex[iidx];
744 j_index_end = jindex[iidx+1];
746 /* Get outer coordinate index */
748 i_coord_offset = DIM*inr;
750 /* Load i particle coords and add shift vector */
751 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
752 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
754 fix0 = _mm_setzero_pd();
755 fiy0 = _mm_setzero_pd();
756 fiz0 = _mm_setzero_pd();
757 fix1 = _mm_setzero_pd();
758 fiy1 = _mm_setzero_pd();
759 fiz1 = _mm_setzero_pd();
760 fix2 = _mm_setzero_pd();
761 fiy2 = _mm_setzero_pd();
762 fiz2 = _mm_setzero_pd();
763 fix3 = _mm_setzero_pd();
764 fiy3 = _mm_setzero_pd();
765 fiz3 = _mm_setzero_pd();
767 /* Start inner kernel loop */
768 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
771 /* Get j neighbor index, and coordinate index */
774 j_coord_offsetA = DIM*jnrA;
775 j_coord_offsetB = DIM*jnrB;
777 /* load j atom coordinates */
778 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
781 /* Calculate displacement vector */
782 dx00 = _mm_sub_pd(ix0,jx0);
783 dy00 = _mm_sub_pd(iy0,jy0);
784 dz00 = _mm_sub_pd(iz0,jz0);
785 dx10 = _mm_sub_pd(ix1,jx0);
786 dy10 = _mm_sub_pd(iy1,jy0);
787 dz10 = _mm_sub_pd(iz1,jz0);
788 dx20 = _mm_sub_pd(ix2,jx0);
789 dy20 = _mm_sub_pd(iy2,jy0);
790 dz20 = _mm_sub_pd(iz2,jz0);
791 dx30 = _mm_sub_pd(ix3,jx0);
792 dy30 = _mm_sub_pd(iy3,jy0);
793 dz30 = _mm_sub_pd(iz3,jz0);
795 /* Calculate squared distance and things based on it */
796 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
797 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
798 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
799 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
801 rinv00 = gmx_mm_invsqrt_pd(rsq00);
802 rinv10 = gmx_mm_invsqrt_pd(rsq10);
803 rinv20 = gmx_mm_invsqrt_pd(rsq20);
804 rinv30 = gmx_mm_invsqrt_pd(rsq30);
806 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
807 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
808 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
810 /* Load parameters for j particles */
811 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
812 vdwjidx0A = 2*vdwtype[jnrA+0];
813 vdwjidx0B = 2*vdwtype[jnrB+0];
815 fjx0 = _mm_setzero_pd();
816 fjy0 = _mm_setzero_pd();
817 fjz0 = _mm_setzero_pd();
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 r00 = _mm_mul_pd(rsq00,rinv00);
825 /* Compute parameters for interactions between i and j atoms */
826 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
827 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
829 /* Calculate table index by multiplying r with table scale and truncate to integer */
830 rt = _mm_mul_pd(r00,vftabscale);
831 vfitab = _mm_cvttpd_epi32(rt);
832 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
833 vfitab = _mm_slli_epi32(vfitab,3);
835 /* CUBIC SPLINE TABLE DISPERSION */
836 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
837 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
838 GMX_MM_TRANSPOSE2_PD(Y,F);
839 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
840 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
841 GMX_MM_TRANSPOSE2_PD(G,H);
842 Heps = _mm_mul_pd(vfeps,H);
843 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
844 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
845 fvdw6 = _mm_mul_pd(c6_00,FF);
847 /* CUBIC SPLINE TABLE REPULSION */
848 vfitab = _mm_add_epi32(vfitab,ifour);
849 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
850 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
851 GMX_MM_TRANSPOSE2_PD(Y,F);
852 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
853 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
854 GMX_MM_TRANSPOSE2_PD(G,H);
855 Heps = _mm_mul_pd(vfeps,H);
856 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
857 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
858 fvdw12 = _mm_mul_pd(c12_00,FF);
859 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
863 /* Calculate temporary vectorial force */
864 tx = _mm_mul_pd(fscal,dx00);
865 ty = _mm_mul_pd(fscal,dy00);
866 tz = _mm_mul_pd(fscal,dz00);
868 /* Update vectorial force */
869 fix0 = _mm_add_pd(fix0,tx);
870 fiy0 = _mm_add_pd(fiy0,ty);
871 fiz0 = _mm_add_pd(fiz0,tz);
873 fjx0 = _mm_add_pd(fjx0,tx);
874 fjy0 = _mm_add_pd(fjy0,ty);
875 fjz0 = _mm_add_pd(fjz0,tz);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 /* Compute parameters for interactions between i and j atoms */
882 qq10 = _mm_mul_pd(iq1,jq0);
884 /* REACTION-FIELD ELECTROSTATICS */
885 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
889 /* Calculate temporary vectorial force */
890 tx = _mm_mul_pd(fscal,dx10);
891 ty = _mm_mul_pd(fscal,dy10);
892 tz = _mm_mul_pd(fscal,dz10);
894 /* Update vectorial force */
895 fix1 = _mm_add_pd(fix1,tx);
896 fiy1 = _mm_add_pd(fiy1,ty);
897 fiz1 = _mm_add_pd(fiz1,tz);
899 fjx0 = _mm_add_pd(fjx0,tx);
900 fjy0 = _mm_add_pd(fjy0,ty);
901 fjz0 = _mm_add_pd(fjz0,tz);
903 /**************************
904 * CALCULATE INTERACTIONS *
905 **************************/
907 /* Compute parameters for interactions between i and j atoms */
908 qq20 = _mm_mul_pd(iq2,jq0);
910 /* REACTION-FIELD ELECTROSTATICS */
911 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
915 /* Calculate temporary vectorial force */
916 tx = _mm_mul_pd(fscal,dx20);
917 ty = _mm_mul_pd(fscal,dy20);
918 tz = _mm_mul_pd(fscal,dz20);
920 /* Update vectorial force */
921 fix2 = _mm_add_pd(fix2,tx);
922 fiy2 = _mm_add_pd(fiy2,ty);
923 fiz2 = _mm_add_pd(fiz2,tz);
925 fjx0 = _mm_add_pd(fjx0,tx);
926 fjy0 = _mm_add_pd(fjy0,ty);
927 fjz0 = _mm_add_pd(fjz0,tz);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 /* Compute parameters for interactions between i and j atoms */
934 qq30 = _mm_mul_pd(iq3,jq0);
936 /* REACTION-FIELD ELECTROSTATICS */
937 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
941 /* Calculate temporary vectorial force */
942 tx = _mm_mul_pd(fscal,dx30);
943 ty = _mm_mul_pd(fscal,dy30);
944 tz = _mm_mul_pd(fscal,dz30);
946 /* Update vectorial force */
947 fix3 = _mm_add_pd(fix3,tx);
948 fiy3 = _mm_add_pd(fiy3,ty);
949 fiz3 = _mm_add_pd(fiz3,tz);
951 fjx0 = _mm_add_pd(fjx0,tx);
952 fjy0 = _mm_add_pd(fjy0,ty);
953 fjz0 = _mm_add_pd(fjz0,tz);
955 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
957 /* Inner loop uses 132 flops */
964 j_coord_offsetA = DIM*jnrA;
966 /* load j atom coordinates */
967 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
970 /* Calculate displacement vector */
971 dx00 = _mm_sub_pd(ix0,jx0);
972 dy00 = _mm_sub_pd(iy0,jy0);
973 dz00 = _mm_sub_pd(iz0,jz0);
974 dx10 = _mm_sub_pd(ix1,jx0);
975 dy10 = _mm_sub_pd(iy1,jy0);
976 dz10 = _mm_sub_pd(iz1,jz0);
977 dx20 = _mm_sub_pd(ix2,jx0);
978 dy20 = _mm_sub_pd(iy2,jy0);
979 dz20 = _mm_sub_pd(iz2,jz0);
980 dx30 = _mm_sub_pd(ix3,jx0);
981 dy30 = _mm_sub_pd(iy3,jy0);
982 dz30 = _mm_sub_pd(iz3,jz0);
984 /* Calculate squared distance and things based on it */
985 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
986 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
987 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
988 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
990 rinv00 = gmx_mm_invsqrt_pd(rsq00);
991 rinv10 = gmx_mm_invsqrt_pd(rsq10);
992 rinv20 = gmx_mm_invsqrt_pd(rsq20);
993 rinv30 = gmx_mm_invsqrt_pd(rsq30);
995 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
996 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
997 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
999 /* Load parameters for j particles */
1000 jq0 = _mm_load_sd(charge+jnrA+0);
1001 vdwjidx0A = 2*vdwtype[jnrA+0];
1003 fjx0 = _mm_setzero_pd();
1004 fjy0 = _mm_setzero_pd();
1005 fjz0 = _mm_setzero_pd();
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 r00 = _mm_mul_pd(rsq00,rinv00);
1013 /* Compute parameters for interactions between i and j atoms */
1014 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1016 /* Calculate table index by multiplying r with table scale and truncate to integer */
1017 rt = _mm_mul_pd(r00,vftabscale);
1018 vfitab = _mm_cvttpd_epi32(rt);
1019 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1020 vfitab = _mm_slli_epi32(vfitab,3);
1022 /* CUBIC SPLINE TABLE DISPERSION */
1023 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1024 F = _mm_setzero_pd();
1025 GMX_MM_TRANSPOSE2_PD(Y,F);
1026 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1027 H = _mm_setzero_pd();
1028 GMX_MM_TRANSPOSE2_PD(G,H);
1029 Heps = _mm_mul_pd(vfeps,H);
1030 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1031 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1032 fvdw6 = _mm_mul_pd(c6_00,FF);
1034 /* CUBIC SPLINE TABLE REPULSION */
1035 vfitab = _mm_add_epi32(vfitab,ifour);
1036 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1037 F = _mm_setzero_pd();
1038 GMX_MM_TRANSPOSE2_PD(Y,F);
1039 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1040 H = _mm_setzero_pd();
1041 GMX_MM_TRANSPOSE2_PD(G,H);
1042 Heps = _mm_mul_pd(vfeps,H);
1043 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1044 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1045 fvdw12 = _mm_mul_pd(c12_00,FF);
1046 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1050 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1052 /* Calculate temporary vectorial force */
1053 tx = _mm_mul_pd(fscal,dx00);
1054 ty = _mm_mul_pd(fscal,dy00);
1055 tz = _mm_mul_pd(fscal,dz00);
1057 /* Update vectorial force */
1058 fix0 = _mm_add_pd(fix0,tx);
1059 fiy0 = _mm_add_pd(fiy0,ty);
1060 fiz0 = _mm_add_pd(fiz0,tz);
1062 fjx0 = _mm_add_pd(fjx0,tx);
1063 fjy0 = _mm_add_pd(fjy0,ty);
1064 fjz0 = _mm_add_pd(fjz0,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 /* Compute parameters for interactions between i and j atoms */
1071 qq10 = _mm_mul_pd(iq1,jq0);
1073 /* REACTION-FIELD ELECTROSTATICS */
1074 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1078 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1080 /* Calculate temporary vectorial force */
1081 tx = _mm_mul_pd(fscal,dx10);
1082 ty = _mm_mul_pd(fscal,dy10);
1083 tz = _mm_mul_pd(fscal,dz10);
1085 /* Update vectorial force */
1086 fix1 = _mm_add_pd(fix1,tx);
1087 fiy1 = _mm_add_pd(fiy1,ty);
1088 fiz1 = _mm_add_pd(fiz1,tz);
1090 fjx0 = _mm_add_pd(fjx0,tx);
1091 fjy0 = _mm_add_pd(fjy0,ty);
1092 fjz0 = _mm_add_pd(fjz0,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 /* Compute parameters for interactions between i and j atoms */
1099 qq20 = _mm_mul_pd(iq2,jq0);
1101 /* REACTION-FIELD ELECTROSTATICS */
1102 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1106 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1108 /* Calculate temporary vectorial force */
1109 tx = _mm_mul_pd(fscal,dx20);
1110 ty = _mm_mul_pd(fscal,dy20);
1111 tz = _mm_mul_pd(fscal,dz20);
1113 /* Update vectorial force */
1114 fix2 = _mm_add_pd(fix2,tx);
1115 fiy2 = _mm_add_pd(fiy2,ty);
1116 fiz2 = _mm_add_pd(fiz2,tz);
1118 fjx0 = _mm_add_pd(fjx0,tx);
1119 fjy0 = _mm_add_pd(fjy0,ty);
1120 fjz0 = _mm_add_pd(fjz0,tz);
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 /* Compute parameters for interactions between i and j atoms */
1127 qq30 = _mm_mul_pd(iq3,jq0);
1129 /* REACTION-FIELD ELECTROSTATICS */
1130 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1134 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1136 /* Calculate temporary vectorial force */
1137 tx = _mm_mul_pd(fscal,dx30);
1138 ty = _mm_mul_pd(fscal,dy30);
1139 tz = _mm_mul_pd(fscal,dz30);
1141 /* Update vectorial force */
1142 fix3 = _mm_add_pd(fix3,tx);
1143 fiy3 = _mm_add_pd(fiy3,ty);
1144 fiz3 = _mm_add_pd(fiz3,tz);
1146 fjx0 = _mm_add_pd(fjx0,tx);
1147 fjy0 = _mm_add_pd(fjy0,ty);
1148 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 132 flops */
1155 /* End of innermost loop */
1157 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
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 24 flops */
1166 /* Increment number of outer iterations */
1169 /* Update outer/inner flops */
1171 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*132);