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36 * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse2_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
141 rcutoff_scalar = fr->rcoulomb;
142 rcutoff = _mm_set1_pd(rcutoff_scalar);
143 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
145 /* Avoid stupid compiler warnings */
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
169 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
171 fix0 = _mm_setzero_pd();
172 fiy0 = _mm_setzero_pd();
173 fiz0 = _mm_setzero_pd();
174 fix1 = _mm_setzero_pd();
175 fiy1 = _mm_setzero_pd();
176 fiz1 = _mm_setzero_pd();
177 fix2 = _mm_setzero_pd();
178 fiy2 = _mm_setzero_pd();
179 fiz2 = _mm_setzero_pd();
180 fix3 = _mm_setzero_pd();
181 fiy3 = _mm_setzero_pd();
182 fiz3 = _mm_setzero_pd();
184 /* Reset potential sums */
185 velecsum = _mm_setzero_pd();
186 vvdwsum = _mm_setzero_pd();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
192 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
198 /* load j atom coordinates */
199 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
202 /* Calculate displacement vector */
203 dx00 = _mm_sub_pd(ix0,jx0);
204 dy00 = _mm_sub_pd(iy0,jy0);
205 dz00 = _mm_sub_pd(iz0,jz0);
206 dx10 = _mm_sub_pd(ix1,jx0);
207 dy10 = _mm_sub_pd(iy1,jy0);
208 dz10 = _mm_sub_pd(iz1,jz0);
209 dx20 = _mm_sub_pd(ix2,jx0);
210 dy20 = _mm_sub_pd(iy2,jy0);
211 dz20 = _mm_sub_pd(iz2,jz0);
212 dx30 = _mm_sub_pd(ix3,jx0);
213 dy30 = _mm_sub_pd(iy3,jy0);
214 dz30 = _mm_sub_pd(iz3,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
218 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
219 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
220 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
222 rinv00 = gmx_mm_invsqrt_pd(rsq00);
223 rinv10 = gmx_mm_invsqrt_pd(rsq10);
224 rinv20 = gmx_mm_invsqrt_pd(rsq20);
225 rinv30 = gmx_mm_invsqrt_pd(rsq30);
227 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
228 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
229 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
231 /* Load parameters for j particles */
232 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
233 vdwjidx0A = 2*vdwtype[jnrA+0];
234 vdwjidx0B = 2*vdwtype[jnrB+0];
236 fjx0 = _mm_setzero_pd();
237 fjy0 = _mm_setzero_pd();
238 fjz0 = _mm_setzero_pd();
240 /**************************
241 * CALCULATE INTERACTIONS *
242 **************************/
244 r00 = _mm_mul_pd(rsq00,rinv00);
246 /* Compute parameters for interactions between i and j atoms */
247 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
248 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
250 /* Calculate table index by multiplying r with table scale and truncate to integer */
251 rt = _mm_mul_pd(r00,vftabscale);
252 vfitab = _mm_cvttpd_epi32(rt);
253 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
254 vfitab = _mm_slli_epi32(vfitab,3);
256 /* CUBIC SPLINE TABLE DISPERSION */
257 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
258 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
259 GMX_MM_TRANSPOSE2_PD(Y,F);
260 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
261 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
262 GMX_MM_TRANSPOSE2_PD(G,H);
263 Heps = _mm_mul_pd(vfeps,H);
264 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
265 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
266 vvdw6 = _mm_mul_pd(c6_00,VV);
267 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
268 fvdw6 = _mm_mul_pd(c6_00,FF);
270 /* CUBIC SPLINE TABLE REPULSION */
271 vfitab = _mm_add_epi32(vfitab,ifour);
272 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
273 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
274 GMX_MM_TRANSPOSE2_PD(Y,F);
275 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
276 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
277 GMX_MM_TRANSPOSE2_PD(G,H);
278 Heps = _mm_mul_pd(vfeps,H);
279 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
280 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
281 vvdw12 = _mm_mul_pd(c12_00,VV);
282 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
283 fvdw12 = _mm_mul_pd(c12_00,FF);
284 vvdw = _mm_add_pd(vvdw12,vvdw6);
285 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_pd(fscal,dx00);
294 ty = _mm_mul_pd(fscal,dy00);
295 tz = _mm_mul_pd(fscal,dz00);
297 /* Update vectorial force */
298 fix0 = _mm_add_pd(fix0,tx);
299 fiy0 = _mm_add_pd(fiy0,ty);
300 fiz0 = _mm_add_pd(fiz0,tz);
302 fjx0 = _mm_add_pd(fjx0,tx);
303 fjy0 = _mm_add_pd(fjy0,ty);
304 fjz0 = _mm_add_pd(fjz0,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_mm_any_lt(rsq10,rcutoff2))
313 /* Compute parameters for interactions between i and j atoms */
314 qq10 = _mm_mul_pd(iq1,jq0);
316 /* REACTION-FIELD ELECTROSTATICS */
317 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
318 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
320 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 velec = _mm_and_pd(velec,cutoff_mask);
324 velecsum = _mm_add_pd(velecsum,velec);
328 fscal = _mm_and_pd(fscal,cutoff_mask);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_pd(fscal,dx10);
332 ty = _mm_mul_pd(fscal,dy10);
333 tz = _mm_mul_pd(fscal,dz10);
335 /* Update vectorial force */
336 fix1 = _mm_add_pd(fix1,tx);
337 fiy1 = _mm_add_pd(fiy1,ty);
338 fiz1 = _mm_add_pd(fiz1,tz);
340 fjx0 = _mm_add_pd(fjx0,tx);
341 fjy0 = _mm_add_pd(fjy0,ty);
342 fjz0 = _mm_add_pd(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm_any_lt(rsq20,rcutoff2))
353 /* Compute parameters for interactions between i and j atoms */
354 qq20 = _mm_mul_pd(iq2,jq0);
356 /* REACTION-FIELD ELECTROSTATICS */
357 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
358 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
360 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velec = _mm_and_pd(velec,cutoff_mask);
364 velecsum = _mm_add_pd(velecsum,velec);
368 fscal = _mm_and_pd(fscal,cutoff_mask);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_pd(fscal,dx20);
372 ty = _mm_mul_pd(fscal,dy20);
373 tz = _mm_mul_pd(fscal,dz20);
375 /* Update vectorial force */
376 fix2 = _mm_add_pd(fix2,tx);
377 fiy2 = _mm_add_pd(fiy2,ty);
378 fiz2 = _mm_add_pd(fiz2,tz);
380 fjx0 = _mm_add_pd(fjx0,tx);
381 fjy0 = _mm_add_pd(fjy0,ty);
382 fjz0 = _mm_add_pd(fjz0,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 if (gmx_mm_any_lt(rsq30,rcutoff2))
393 /* Compute parameters for interactions between i and j atoms */
394 qq30 = _mm_mul_pd(iq3,jq0);
396 /* REACTION-FIELD ELECTROSTATICS */
397 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
398 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
400 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velec = _mm_and_pd(velec,cutoff_mask);
404 velecsum = _mm_add_pd(velecsum,velec);
408 fscal = _mm_and_pd(fscal,cutoff_mask);
410 /* Calculate temporary vectorial force */
411 tx = _mm_mul_pd(fscal,dx30);
412 ty = _mm_mul_pd(fscal,dy30);
413 tz = _mm_mul_pd(fscal,dz30);
415 /* Update vectorial force */
416 fix3 = _mm_add_pd(fix3,tx);
417 fiy3 = _mm_add_pd(fiy3,ty);
418 fiz3 = _mm_add_pd(fiz3,tz);
420 fjx0 = _mm_add_pd(fjx0,tx);
421 fjy0 = _mm_add_pd(fjy0,ty);
422 fjz0 = _mm_add_pd(fjz0,tz);
426 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
428 /* Inner loop uses 167 flops */
435 j_coord_offsetA = DIM*jnrA;
437 /* load j atom coordinates */
438 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
441 /* Calculate displacement vector */
442 dx00 = _mm_sub_pd(ix0,jx0);
443 dy00 = _mm_sub_pd(iy0,jy0);
444 dz00 = _mm_sub_pd(iz0,jz0);
445 dx10 = _mm_sub_pd(ix1,jx0);
446 dy10 = _mm_sub_pd(iy1,jy0);
447 dz10 = _mm_sub_pd(iz1,jz0);
448 dx20 = _mm_sub_pd(ix2,jx0);
449 dy20 = _mm_sub_pd(iy2,jy0);
450 dz20 = _mm_sub_pd(iz2,jz0);
451 dx30 = _mm_sub_pd(ix3,jx0);
452 dy30 = _mm_sub_pd(iy3,jy0);
453 dz30 = _mm_sub_pd(iz3,jz0);
455 /* Calculate squared distance and things based on it */
456 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
457 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
458 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
459 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
461 rinv00 = gmx_mm_invsqrt_pd(rsq00);
462 rinv10 = gmx_mm_invsqrt_pd(rsq10);
463 rinv20 = gmx_mm_invsqrt_pd(rsq20);
464 rinv30 = gmx_mm_invsqrt_pd(rsq30);
466 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
467 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
468 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
470 /* Load parameters for j particles */
471 jq0 = _mm_load_sd(charge+jnrA+0);
472 vdwjidx0A = 2*vdwtype[jnrA+0];
474 fjx0 = _mm_setzero_pd();
475 fjy0 = _mm_setzero_pd();
476 fjz0 = _mm_setzero_pd();
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 r00 = _mm_mul_pd(rsq00,rinv00);
484 /* Compute parameters for interactions between i and j atoms */
485 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
487 /* Calculate table index by multiplying r with table scale and truncate to integer */
488 rt = _mm_mul_pd(r00,vftabscale);
489 vfitab = _mm_cvttpd_epi32(rt);
490 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
491 vfitab = _mm_slli_epi32(vfitab,3);
493 /* CUBIC SPLINE TABLE DISPERSION */
494 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
495 F = _mm_setzero_pd();
496 GMX_MM_TRANSPOSE2_PD(Y,F);
497 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
498 H = _mm_setzero_pd();
499 GMX_MM_TRANSPOSE2_PD(G,H);
500 Heps = _mm_mul_pd(vfeps,H);
501 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
502 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
503 vvdw6 = _mm_mul_pd(c6_00,VV);
504 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
505 fvdw6 = _mm_mul_pd(c6_00,FF);
507 /* CUBIC SPLINE TABLE REPULSION */
508 vfitab = _mm_add_epi32(vfitab,ifour);
509 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
510 F = _mm_setzero_pd();
511 GMX_MM_TRANSPOSE2_PD(Y,F);
512 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
513 H = _mm_setzero_pd();
514 GMX_MM_TRANSPOSE2_PD(G,H);
515 Heps = _mm_mul_pd(vfeps,H);
516 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
517 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
518 vvdw12 = _mm_mul_pd(c12_00,VV);
519 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
520 fvdw12 = _mm_mul_pd(c12_00,FF);
521 vvdw = _mm_add_pd(vvdw12,vvdw6);
522 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
526 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
530 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_pd(fscal,dx00);
534 ty = _mm_mul_pd(fscal,dy00);
535 tz = _mm_mul_pd(fscal,dz00);
537 /* Update vectorial force */
538 fix0 = _mm_add_pd(fix0,tx);
539 fiy0 = _mm_add_pd(fiy0,ty);
540 fiz0 = _mm_add_pd(fiz0,tz);
542 fjx0 = _mm_add_pd(fjx0,tx);
543 fjy0 = _mm_add_pd(fjy0,ty);
544 fjz0 = _mm_add_pd(fjz0,tz);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm_any_lt(rsq10,rcutoff2))
553 /* Compute parameters for interactions between i and j atoms */
554 qq10 = _mm_mul_pd(iq1,jq0);
556 /* REACTION-FIELD ELECTROSTATICS */
557 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
558 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
560 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velec = _mm_and_pd(velec,cutoff_mask);
564 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
565 velecsum = _mm_add_pd(velecsum,velec);
569 fscal = _mm_and_pd(fscal,cutoff_mask);
571 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_pd(fscal,dx10);
575 ty = _mm_mul_pd(fscal,dy10);
576 tz = _mm_mul_pd(fscal,dz10);
578 /* Update vectorial force */
579 fix1 = _mm_add_pd(fix1,tx);
580 fiy1 = _mm_add_pd(fiy1,ty);
581 fiz1 = _mm_add_pd(fiz1,tz);
583 fjx0 = _mm_add_pd(fjx0,tx);
584 fjy0 = _mm_add_pd(fjy0,ty);
585 fjz0 = _mm_add_pd(fjz0,tz);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 if (gmx_mm_any_lt(rsq20,rcutoff2))
596 /* Compute parameters for interactions between i and j atoms */
597 qq20 = _mm_mul_pd(iq2,jq0);
599 /* REACTION-FIELD ELECTROSTATICS */
600 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
601 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
603 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_and_pd(velec,cutoff_mask);
607 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
608 velecsum = _mm_add_pd(velecsum,velec);
612 fscal = _mm_and_pd(fscal,cutoff_mask);
614 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
616 /* Calculate temporary vectorial force */
617 tx = _mm_mul_pd(fscal,dx20);
618 ty = _mm_mul_pd(fscal,dy20);
619 tz = _mm_mul_pd(fscal,dz20);
621 /* Update vectorial force */
622 fix2 = _mm_add_pd(fix2,tx);
623 fiy2 = _mm_add_pd(fiy2,ty);
624 fiz2 = _mm_add_pd(fiz2,tz);
626 fjx0 = _mm_add_pd(fjx0,tx);
627 fjy0 = _mm_add_pd(fjy0,ty);
628 fjz0 = _mm_add_pd(fjz0,tz);
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
636 if (gmx_mm_any_lt(rsq30,rcutoff2))
639 /* Compute parameters for interactions between i and j atoms */
640 qq30 = _mm_mul_pd(iq3,jq0);
642 /* REACTION-FIELD ELECTROSTATICS */
643 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
644 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
646 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_and_pd(velec,cutoff_mask);
650 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
651 velecsum = _mm_add_pd(velecsum,velec);
655 fscal = _mm_and_pd(fscal,cutoff_mask);
657 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
659 /* Calculate temporary vectorial force */
660 tx = _mm_mul_pd(fscal,dx30);
661 ty = _mm_mul_pd(fscal,dy30);
662 tz = _mm_mul_pd(fscal,dz30);
664 /* Update vectorial force */
665 fix3 = _mm_add_pd(fix3,tx);
666 fiy3 = _mm_add_pd(fiy3,ty);
667 fiz3 = _mm_add_pd(fiz3,tz);
669 fjx0 = _mm_add_pd(fjx0,tx);
670 fjy0 = _mm_add_pd(fjy0,ty);
671 fjz0 = _mm_add_pd(fjz0,tz);
675 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
677 /* Inner loop uses 167 flops */
680 /* End of innermost loop */
682 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
683 f+i_coord_offset,fshift+i_shift_offset);
686 /* Update potential energies */
687 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
688 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
690 /* Increment number of inner iterations */
691 inneriter += j_index_end - j_index_start;
693 /* Outer loop uses 26 flops */
696 /* Increment number of outer iterations */
699 /* Update outer/inner flops */
701 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*167);
704 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse2_double
705 * Electrostatics interaction: ReactionField
706 * VdW interaction: CubicSplineTable
707 * Geometry: Water4-Particle
708 * Calculate force/pot: Force
711 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse2_double
712 (t_nblist * gmx_restrict nlist,
713 rvec * gmx_restrict xx,
714 rvec * gmx_restrict ff,
715 t_forcerec * gmx_restrict fr,
716 t_mdatoms * gmx_restrict mdatoms,
717 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
718 t_nrnb * gmx_restrict nrnb)
720 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
721 * just 0 for non-waters.
722 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
723 * jnr indices corresponding to data put in the four positions in the SIMD register.
725 int i_shift_offset,i_coord_offset,outeriter,inneriter;
726 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
728 int j_coord_offsetA,j_coord_offsetB;
729 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
731 real *shiftvec,*fshift,*x,*f;
732 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
734 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
736 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
738 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
740 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
741 int vdwjidx0A,vdwjidx0B;
742 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
743 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
744 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
745 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
746 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
747 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
750 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
753 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
754 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
756 __m128i ifour = _mm_set1_epi32(4);
757 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
759 __m128d dummy_mask,cutoff_mask;
760 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
761 __m128d one = _mm_set1_pd(1.0);
762 __m128d two = _mm_set1_pd(2.0);
768 jindex = nlist->jindex;
770 shiftidx = nlist->shift;
772 shiftvec = fr->shift_vec[0];
773 fshift = fr->fshift[0];
774 facel = _mm_set1_pd(fr->epsfac);
775 charge = mdatoms->chargeA;
776 krf = _mm_set1_pd(fr->ic->k_rf);
777 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
778 crf = _mm_set1_pd(fr->ic->c_rf);
779 nvdwtype = fr->ntype;
781 vdwtype = mdatoms->typeA;
783 vftab = kernel_data->table_vdw->data;
784 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
786 /* Setup water-specific parameters */
787 inr = nlist->iinr[0];
788 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
789 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
790 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
791 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
793 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
794 rcutoff_scalar = fr->rcoulomb;
795 rcutoff = _mm_set1_pd(rcutoff_scalar);
796 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
798 /* Avoid stupid compiler warnings */
806 /* Start outer loop over neighborlists */
807 for(iidx=0; iidx<nri; iidx++)
809 /* Load shift vector for this list */
810 i_shift_offset = DIM*shiftidx[iidx];
812 /* Load limits for loop over neighbors */
813 j_index_start = jindex[iidx];
814 j_index_end = jindex[iidx+1];
816 /* Get outer coordinate index */
818 i_coord_offset = DIM*inr;
820 /* Load i particle coords and add shift vector */
821 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
822 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
824 fix0 = _mm_setzero_pd();
825 fiy0 = _mm_setzero_pd();
826 fiz0 = _mm_setzero_pd();
827 fix1 = _mm_setzero_pd();
828 fiy1 = _mm_setzero_pd();
829 fiz1 = _mm_setzero_pd();
830 fix2 = _mm_setzero_pd();
831 fiy2 = _mm_setzero_pd();
832 fiz2 = _mm_setzero_pd();
833 fix3 = _mm_setzero_pd();
834 fiy3 = _mm_setzero_pd();
835 fiz3 = _mm_setzero_pd();
837 /* Start inner kernel loop */
838 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
841 /* Get j neighbor index, and coordinate index */
844 j_coord_offsetA = DIM*jnrA;
845 j_coord_offsetB = DIM*jnrB;
847 /* load j atom coordinates */
848 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_pd(ix0,jx0);
853 dy00 = _mm_sub_pd(iy0,jy0);
854 dz00 = _mm_sub_pd(iz0,jz0);
855 dx10 = _mm_sub_pd(ix1,jx0);
856 dy10 = _mm_sub_pd(iy1,jy0);
857 dz10 = _mm_sub_pd(iz1,jz0);
858 dx20 = _mm_sub_pd(ix2,jx0);
859 dy20 = _mm_sub_pd(iy2,jy0);
860 dz20 = _mm_sub_pd(iz2,jz0);
861 dx30 = _mm_sub_pd(ix3,jx0);
862 dy30 = _mm_sub_pd(iy3,jy0);
863 dz30 = _mm_sub_pd(iz3,jz0);
865 /* Calculate squared distance and things based on it */
866 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
867 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
868 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
869 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
871 rinv00 = gmx_mm_invsqrt_pd(rsq00);
872 rinv10 = gmx_mm_invsqrt_pd(rsq10);
873 rinv20 = gmx_mm_invsqrt_pd(rsq20);
874 rinv30 = gmx_mm_invsqrt_pd(rsq30);
876 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
877 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
878 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
880 /* Load parameters for j particles */
881 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
882 vdwjidx0A = 2*vdwtype[jnrA+0];
883 vdwjidx0B = 2*vdwtype[jnrB+0];
885 fjx0 = _mm_setzero_pd();
886 fjy0 = _mm_setzero_pd();
887 fjz0 = _mm_setzero_pd();
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 r00 = _mm_mul_pd(rsq00,rinv00);
895 /* Compute parameters for interactions between i and j atoms */
896 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
897 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
899 /* Calculate table index by multiplying r with table scale and truncate to integer */
900 rt = _mm_mul_pd(r00,vftabscale);
901 vfitab = _mm_cvttpd_epi32(rt);
902 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
903 vfitab = _mm_slli_epi32(vfitab,3);
905 /* CUBIC SPLINE TABLE DISPERSION */
906 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
907 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
908 GMX_MM_TRANSPOSE2_PD(Y,F);
909 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
910 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
911 GMX_MM_TRANSPOSE2_PD(G,H);
912 Heps = _mm_mul_pd(vfeps,H);
913 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
914 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
915 fvdw6 = _mm_mul_pd(c6_00,FF);
917 /* CUBIC SPLINE TABLE REPULSION */
918 vfitab = _mm_add_epi32(vfitab,ifour);
919 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
920 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
921 GMX_MM_TRANSPOSE2_PD(Y,F);
922 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
923 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
924 GMX_MM_TRANSPOSE2_PD(G,H);
925 Heps = _mm_mul_pd(vfeps,H);
926 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
927 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
928 fvdw12 = _mm_mul_pd(c12_00,FF);
929 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
933 /* Calculate temporary vectorial force */
934 tx = _mm_mul_pd(fscal,dx00);
935 ty = _mm_mul_pd(fscal,dy00);
936 tz = _mm_mul_pd(fscal,dz00);
938 /* Update vectorial force */
939 fix0 = _mm_add_pd(fix0,tx);
940 fiy0 = _mm_add_pd(fiy0,ty);
941 fiz0 = _mm_add_pd(fiz0,tz);
943 fjx0 = _mm_add_pd(fjx0,tx);
944 fjy0 = _mm_add_pd(fjy0,ty);
945 fjz0 = _mm_add_pd(fjz0,tz);
947 /**************************
948 * CALCULATE INTERACTIONS *
949 **************************/
951 if (gmx_mm_any_lt(rsq10,rcutoff2))
954 /* Compute parameters for interactions between i and j atoms */
955 qq10 = _mm_mul_pd(iq1,jq0);
957 /* REACTION-FIELD ELECTROSTATICS */
958 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
960 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
964 fscal = _mm_and_pd(fscal,cutoff_mask);
966 /* Calculate temporary vectorial force */
967 tx = _mm_mul_pd(fscal,dx10);
968 ty = _mm_mul_pd(fscal,dy10);
969 tz = _mm_mul_pd(fscal,dz10);
971 /* Update vectorial force */
972 fix1 = _mm_add_pd(fix1,tx);
973 fiy1 = _mm_add_pd(fiy1,ty);
974 fiz1 = _mm_add_pd(fiz1,tz);
976 fjx0 = _mm_add_pd(fjx0,tx);
977 fjy0 = _mm_add_pd(fjy0,ty);
978 fjz0 = _mm_add_pd(fjz0,tz);
982 /**************************
983 * CALCULATE INTERACTIONS *
984 **************************/
986 if (gmx_mm_any_lt(rsq20,rcutoff2))
989 /* Compute parameters for interactions between i and j atoms */
990 qq20 = _mm_mul_pd(iq2,jq0);
992 /* REACTION-FIELD ELECTROSTATICS */
993 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
995 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
999 fscal = _mm_and_pd(fscal,cutoff_mask);
1001 /* Calculate temporary vectorial force */
1002 tx = _mm_mul_pd(fscal,dx20);
1003 ty = _mm_mul_pd(fscal,dy20);
1004 tz = _mm_mul_pd(fscal,dz20);
1006 /* Update vectorial force */
1007 fix2 = _mm_add_pd(fix2,tx);
1008 fiy2 = _mm_add_pd(fiy2,ty);
1009 fiz2 = _mm_add_pd(fiz2,tz);
1011 fjx0 = _mm_add_pd(fjx0,tx);
1012 fjy0 = _mm_add_pd(fjy0,ty);
1013 fjz0 = _mm_add_pd(fjz0,tz);
1017 /**************************
1018 * CALCULATE INTERACTIONS *
1019 **************************/
1021 if (gmx_mm_any_lt(rsq30,rcutoff2))
1024 /* Compute parameters for interactions between i and j atoms */
1025 qq30 = _mm_mul_pd(iq3,jq0);
1027 /* REACTION-FIELD ELECTROSTATICS */
1028 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1030 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1034 fscal = _mm_and_pd(fscal,cutoff_mask);
1036 /* Calculate temporary vectorial force */
1037 tx = _mm_mul_pd(fscal,dx30);
1038 ty = _mm_mul_pd(fscal,dy30);
1039 tz = _mm_mul_pd(fscal,dz30);
1041 /* Update vectorial force */
1042 fix3 = _mm_add_pd(fix3,tx);
1043 fiy3 = _mm_add_pd(fiy3,ty);
1044 fiz3 = _mm_add_pd(fiz3,tz);
1046 fjx0 = _mm_add_pd(fjx0,tx);
1047 fjy0 = _mm_add_pd(fjy0,ty);
1048 fjz0 = _mm_add_pd(fjz0,tz);
1052 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1054 /* Inner loop uses 141 flops */
1057 if(jidx<j_index_end)
1061 j_coord_offsetA = DIM*jnrA;
1063 /* load j atom coordinates */
1064 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1067 /* Calculate displacement vector */
1068 dx00 = _mm_sub_pd(ix0,jx0);
1069 dy00 = _mm_sub_pd(iy0,jy0);
1070 dz00 = _mm_sub_pd(iz0,jz0);
1071 dx10 = _mm_sub_pd(ix1,jx0);
1072 dy10 = _mm_sub_pd(iy1,jy0);
1073 dz10 = _mm_sub_pd(iz1,jz0);
1074 dx20 = _mm_sub_pd(ix2,jx0);
1075 dy20 = _mm_sub_pd(iy2,jy0);
1076 dz20 = _mm_sub_pd(iz2,jz0);
1077 dx30 = _mm_sub_pd(ix3,jx0);
1078 dy30 = _mm_sub_pd(iy3,jy0);
1079 dz30 = _mm_sub_pd(iz3,jz0);
1081 /* Calculate squared distance and things based on it */
1082 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1083 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1084 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1085 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1087 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1088 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1089 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1090 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1092 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1093 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1094 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1096 /* Load parameters for j particles */
1097 jq0 = _mm_load_sd(charge+jnrA+0);
1098 vdwjidx0A = 2*vdwtype[jnrA+0];
1100 fjx0 = _mm_setzero_pd();
1101 fjy0 = _mm_setzero_pd();
1102 fjz0 = _mm_setzero_pd();
1104 /**************************
1105 * CALCULATE INTERACTIONS *
1106 **************************/
1108 r00 = _mm_mul_pd(rsq00,rinv00);
1110 /* Compute parameters for interactions between i and j atoms */
1111 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1113 /* Calculate table index by multiplying r with table scale and truncate to integer */
1114 rt = _mm_mul_pd(r00,vftabscale);
1115 vfitab = _mm_cvttpd_epi32(rt);
1116 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1117 vfitab = _mm_slli_epi32(vfitab,3);
1119 /* CUBIC SPLINE TABLE DISPERSION */
1120 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1121 F = _mm_setzero_pd();
1122 GMX_MM_TRANSPOSE2_PD(Y,F);
1123 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1124 H = _mm_setzero_pd();
1125 GMX_MM_TRANSPOSE2_PD(G,H);
1126 Heps = _mm_mul_pd(vfeps,H);
1127 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1128 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1129 fvdw6 = _mm_mul_pd(c6_00,FF);
1131 /* CUBIC SPLINE TABLE REPULSION */
1132 vfitab = _mm_add_epi32(vfitab,ifour);
1133 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1134 F = _mm_setzero_pd();
1135 GMX_MM_TRANSPOSE2_PD(Y,F);
1136 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1137 H = _mm_setzero_pd();
1138 GMX_MM_TRANSPOSE2_PD(G,H);
1139 Heps = _mm_mul_pd(vfeps,H);
1140 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1141 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1142 fvdw12 = _mm_mul_pd(c12_00,FF);
1143 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1147 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1149 /* Calculate temporary vectorial force */
1150 tx = _mm_mul_pd(fscal,dx00);
1151 ty = _mm_mul_pd(fscal,dy00);
1152 tz = _mm_mul_pd(fscal,dz00);
1154 /* Update vectorial force */
1155 fix0 = _mm_add_pd(fix0,tx);
1156 fiy0 = _mm_add_pd(fiy0,ty);
1157 fiz0 = _mm_add_pd(fiz0,tz);
1159 fjx0 = _mm_add_pd(fjx0,tx);
1160 fjy0 = _mm_add_pd(fjy0,ty);
1161 fjz0 = _mm_add_pd(fjz0,tz);
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 if (gmx_mm_any_lt(rsq10,rcutoff2))
1170 /* Compute parameters for interactions between i and j atoms */
1171 qq10 = _mm_mul_pd(iq1,jq0);
1173 /* REACTION-FIELD ELECTROSTATICS */
1174 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1176 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1180 fscal = _mm_and_pd(fscal,cutoff_mask);
1182 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1184 /* Calculate temporary vectorial force */
1185 tx = _mm_mul_pd(fscal,dx10);
1186 ty = _mm_mul_pd(fscal,dy10);
1187 tz = _mm_mul_pd(fscal,dz10);
1189 /* Update vectorial force */
1190 fix1 = _mm_add_pd(fix1,tx);
1191 fiy1 = _mm_add_pd(fiy1,ty);
1192 fiz1 = _mm_add_pd(fiz1,tz);
1194 fjx0 = _mm_add_pd(fjx0,tx);
1195 fjy0 = _mm_add_pd(fjy0,ty);
1196 fjz0 = _mm_add_pd(fjz0,tz);
1200 /**************************
1201 * CALCULATE INTERACTIONS *
1202 **************************/
1204 if (gmx_mm_any_lt(rsq20,rcutoff2))
1207 /* Compute parameters for interactions between i and j atoms */
1208 qq20 = _mm_mul_pd(iq2,jq0);
1210 /* REACTION-FIELD ELECTROSTATICS */
1211 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1213 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1217 fscal = _mm_and_pd(fscal,cutoff_mask);
1219 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1221 /* Calculate temporary vectorial force */
1222 tx = _mm_mul_pd(fscal,dx20);
1223 ty = _mm_mul_pd(fscal,dy20);
1224 tz = _mm_mul_pd(fscal,dz20);
1226 /* Update vectorial force */
1227 fix2 = _mm_add_pd(fix2,tx);
1228 fiy2 = _mm_add_pd(fiy2,ty);
1229 fiz2 = _mm_add_pd(fiz2,tz);
1231 fjx0 = _mm_add_pd(fjx0,tx);
1232 fjy0 = _mm_add_pd(fjy0,ty);
1233 fjz0 = _mm_add_pd(fjz0,tz);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 if (gmx_mm_any_lt(rsq30,rcutoff2))
1244 /* Compute parameters for interactions between i and j atoms */
1245 qq30 = _mm_mul_pd(iq3,jq0);
1247 /* REACTION-FIELD ELECTROSTATICS */
1248 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1250 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1254 fscal = _mm_and_pd(fscal,cutoff_mask);
1256 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1258 /* Calculate temporary vectorial force */
1259 tx = _mm_mul_pd(fscal,dx30);
1260 ty = _mm_mul_pd(fscal,dy30);
1261 tz = _mm_mul_pd(fscal,dz30);
1263 /* Update vectorial force */
1264 fix3 = _mm_add_pd(fix3,tx);
1265 fiy3 = _mm_add_pd(fiy3,ty);
1266 fiz3 = _mm_add_pd(fiz3,tz);
1268 fjx0 = _mm_add_pd(fjx0,tx);
1269 fjy0 = _mm_add_pd(fjy0,ty);
1270 fjz0 = _mm_add_pd(fjz0,tz);
1274 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1276 /* Inner loop uses 141 flops */
1279 /* End of innermost loop */
1281 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1282 f+i_coord_offset,fshift+i_shift_offset);
1284 /* Increment number of inner iterations */
1285 inneriter += j_index_end - j_index_start;
1287 /* Outer loop uses 24 flops */
1290 /* Increment number of outer iterations */
1293 /* Update outer/inner flops */
1295 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*141);