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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_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_ElecRF_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 /* Avoid stupid compiler warnings */
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
163 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
165 fix0 = _mm_setzero_pd();
166 fiy0 = _mm_setzero_pd();
167 fiz0 = _mm_setzero_pd();
168 fix1 = _mm_setzero_pd();
169 fiy1 = _mm_setzero_pd();
170 fiz1 = _mm_setzero_pd();
171 fix2 = _mm_setzero_pd();
172 fiy2 = _mm_setzero_pd();
173 fiz2 = _mm_setzero_pd();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_pd();
177 vvdwsum = _mm_setzero_pd();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
183 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
189 /* load j atom coordinates */
190 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
193 /* Calculate displacement vector */
194 dx00 = _mm_sub_pd(ix0,jx0);
195 dy00 = _mm_sub_pd(iy0,jy0);
196 dz00 = _mm_sub_pd(iz0,jz0);
197 dx10 = _mm_sub_pd(ix1,jx0);
198 dy10 = _mm_sub_pd(iy1,jy0);
199 dz10 = _mm_sub_pd(iz1,jz0);
200 dx20 = _mm_sub_pd(ix2,jx0);
201 dy20 = _mm_sub_pd(iy2,jy0);
202 dz20 = _mm_sub_pd(iz2,jz0);
204 /* Calculate squared distance and things based on it */
205 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
206 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
207 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
209 rinv00 = gmx_mm_invsqrt_pd(rsq00);
210 rinv10 = gmx_mm_invsqrt_pd(rsq10);
211 rinv20 = gmx_mm_invsqrt_pd(rsq20);
213 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
214 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
215 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
219 vdwjidx0A = 2*vdwtype[jnrA+0];
220 vdwjidx0B = 2*vdwtype[jnrB+0];
222 fjx0 = _mm_setzero_pd();
223 fjy0 = _mm_setzero_pd();
224 fjz0 = _mm_setzero_pd();
226 /**************************
227 * CALCULATE INTERACTIONS *
228 **************************/
230 r00 = _mm_mul_pd(rsq00,rinv00);
232 /* Compute parameters for interactions between i and j atoms */
233 qq00 = _mm_mul_pd(iq0,jq0);
234 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
235 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
237 /* Calculate table index by multiplying r with table scale and truncate to integer */
238 rt = _mm_mul_pd(r00,vftabscale);
239 vfitab = _mm_cvttpd_epi32(rt);
240 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
241 vfitab = _mm_slli_epi32(vfitab,3);
243 /* REACTION-FIELD ELECTROSTATICS */
244 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
245 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
247 /* CUBIC SPLINE TABLE DISPERSION */
248 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
249 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
250 GMX_MM_TRANSPOSE2_PD(Y,F);
251 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
252 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
253 GMX_MM_TRANSPOSE2_PD(G,H);
254 Heps = _mm_mul_pd(vfeps,H);
255 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
256 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
257 vvdw6 = _mm_mul_pd(c6_00,VV);
258 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
259 fvdw6 = _mm_mul_pd(c6_00,FF);
261 /* CUBIC SPLINE TABLE REPULSION */
262 vfitab = _mm_add_epi32(vfitab,ifour);
263 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
264 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
265 GMX_MM_TRANSPOSE2_PD(Y,F);
266 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
267 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
268 GMX_MM_TRANSPOSE2_PD(G,H);
269 Heps = _mm_mul_pd(vfeps,H);
270 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
271 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
272 vvdw12 = _mm_mul_pd(c12_00,VV);
273 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
274 fvdw12 = _mm_mul_pd(c12_00,FF);
275 vvdw = _mm_add_pd(vvdw12,vvdw6);
276 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
278 /* Update potential sum for this i atom from the interaction with this j atom. */
279 velecsum = _mm_add_pd(velecsum,velec);
280 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
282 fscal = _mm_add_pd(felec,fvdw);
284 /* Calculate temporary vectorial force */
285 tx = _mm_mul_pd(fscal,dx00);
286 ty = _mm_mul_pd(fscal,dy00);
287 tz = _mm_mul_pd(fscal,dz00);
289 /* Update vectorial force */
290 fix0 = _mm_add_pd(fix0,tx);
291 fiy0 = _mm_add_pd(fiy0,ty);
292 fiz0 = _mm_add_pd(fiz0,tz);
294 fjx0 = _mm_add_pd(fjx0,tx);
295 fjy0 = _mm_add_pd(fjy0,ty);
296 fjz0 = _mm_add_pd(fjz0,tz);
298 /**************************
299 * CALCULATE INTERACTIONS *
300 **************************/
302 /* Compute parameters for interactions between i and j atoms */
303 qq10 = _mm_mul_pd(iq1,jq0);
305 /* REACTION-FIELD ELECTROSTATICS */
306 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
307 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 velecsum = _mm_add_pd(velecsum,velec);
314 /* Calculate temporary vectorial force */
315 tx = _mm_mul_pd(fscal,dx10);
316 ty = _mm_mul_pd(fscal,dy10);
317 tz = _mm_mul_pd(fscal,dz10);
319 /* Update vectorial force */
320 fix1 = _mm_add_pd(fix1,tx);
321 fiy1 = _mm_add_pd(fiy1,ty);
322 fiz1 = _mm_add_pd(fiz1,tz);
324 fjx0 = _mm_add_pd(fjx0,tx);
325 fjy0 = _mm_add_pd(fjy0,ty);
326 fjz0 = _mm_add_pd(fjz0,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 /* Compute parameters for interactions between i and j atoms */
333 qq20 = _mm_mul_pd(iq2,jq0);
335 /* REACTION-FIELD ELECTROSTATICS */
336 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
337 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _mm_add_pd(velecsum,velec);
344 /* Calculate temporary vectorial force */
345 tx = _mm_mul_pd(fscal,dx20);
346 ty = _mm_mul_pd(fscal,dy20);
347 tz = _mm_mul_pd(fscal,dz20);
349 /* Update vectorial force */
350 fix2 = _mm_add_pd(fix2,tx);
351 fiy2 = _mm_add_pd(fiy2,ty);
352 fiz2 = _mm_add_pd(fiz2,tz);
354 fjx0 = _mm_add_pd(fjx0,tx);
355 fjy0 = _mm_add_pd(fjy0,ty);
356 fjz0 = _mm_add_pd(fjz0,tz);
358 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
360 /* Inner loop uses 134 flops */
367 j_coord_offsetA = DIM*jnrA;
369 /* load j atom coordinates */
370 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
373 /* Calculate displacement vector */
374 dx00 = _mm_sub_pd(ix0,jx0);
375 dy00 = _mm_sub_pd(iy0,jy0);
376 dz00 = _mm_sub_pd(iz0,jz0);
377 dx10 = _mm_sub_pd(ix1,jx0);
378 dy10 = _mm_sub_pd(iy1,jy0);
379 dz10 = _mm_sub_pd(iz1,jz0);
380 dx20 = _mm_sub_pd(ix2,jx0);
381 dy20 = _mm_sub_pd(iy2,jy0);
382 dz20 = _mm_sub_pd(iz2,jz0);
384 /* Calculate squared distance and things based on it */
385 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
386 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
387 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
389 rinv00 = gmx_mm_invsqrt_pd(rsq00);
390 rinv10 = gmx_mm_invsqrt_pd(rsq10);
391 rinv20 = gmx_mm_invsqrt_pd(rsq20);
393 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
394 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
395 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
397 /* Load parameters for j particles */
398 jq0 = _mm_load_sd(charge+jnrA+0);
399 vdwjidx0A = 2*vdwtype[jnrA+0];
401 fjx0 = _mm_setzero_pd();
402 fjy0 = _mm_setzero_pd();
403 fjz0 = _mm_setzero_pd();
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 r00 = _mm_mul_pd(rsq00,rinv00);
411 /* Compute parameters for interactions between i and j atoms */
412 qq00 = _mm_mul_pd(iq0,jq0);
413 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
415 /* Calculate table index by multiplying r with table scale and truncate to integer */
416 rt = _mm_mul_pd(r00,vftabscale);
417 vfitab = _mm_cvttpd_epi32(rt);
418 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
419 vfitab = _mm_slli_epi32(vfitab,3);
421 /* REACTION-FIELD ELECTROSTATICS */
422 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
423 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
425 /* CUBIC SPLINE TABLE DISPERSION */
426 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
427 F = _mm_setzero_pd();
428 GMX_MM_TRANSPOSE2_PD(Y,F);
429 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
430 H = _mm_setzero_pd();
431 GMX_MM_TRANSPOSE2_PD(G,H);
432 Heps = _mm_mul_pd(vfeps,H);
433 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
434 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
435 vvdw6 = _mm_mul_pd(c6_00,VV);
436 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
437 fvdw6 = _mm_mul_pd(c6_00,FF);
439 /* CUBIC SPLINE TABLE REPULSION */
440 vfitab = _mm_add_epi32(vfitab,ifour);
441 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
442 F = _mm_setzero_pd();
443 GMX_MM_TRANSPOSE2_PD(Y,F);
444 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
445 H = _mm_setzero_pd();
446 GMX_MM_TRANSPOSE2_PD(G,H);
447 Heps = _mm_mul_pd(vfeps,H);
448 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
449 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
450 vvdw12 = _mm_mul_pd(c12_00,VV);
451 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
452 fvdw12 = _mm_mul_pd(c12_00,FF);
453 vvdw = _mm_add_pd(vvdw12,vvdw6);
454 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
458 velecsum = _mm_add_pd(velecsum,velec);
459 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
460 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
462 fscal = _mm_add_pd(felec,fvdw);
464 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_pd(fscal,dx00);
468 ty = _mm_mul_pd(fscal,dy00);
469 tz = _mm_mul_pd(fscal,dz00);
471 /* Update vectorial force */
472 fix0 = _mm_add_pd(fix0,tx);
473 fiy0 = _mm_add_pd(fiy0,ty);
474 fiz0 = _mm_add_pd(fiz0,tz);
476 fjx0 = _mm_add_pd(fjx0,tx);
477 fjy0 = _mm_add_pd(fjy0,ty);
478 fjz0 = _mm_add_pd(fjz0,tz);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 /* Compute parameters for interactions between i and j atoms */
485 qq10 = _mm_mul_pd(iq1,jq0);
487 /* REACTION-FIELD ELECTROSTATICS */
488 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
489 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
493 velecsum = _mm_add_pd(velecsum,velec);
497 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
499 /* Calculate temporary vectorial force */
500 tx = _mm_mul_pd(fscal,dx10);
501 ty = _mm_mul_pd(fscal,dy10);
502 tz = _mm_mul_pd(fscal,dz10);
504 /* Update vectorial force */
505 fix1 = _mm_add_pd(fix1,tx);
506 fiy1 = _mm_add_pd(fiy1,ty);
507 fiz1 = _mm_add_pd(fiz1,tz);
509 fjx0 = _mm_add_pd(fjx0,tx);
510 fjy0 = _mm_add_pd(fjy0,ty);
511 fjz0 = _mm_add_pd(fjz0,tz);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 /* Compute parameters for interactions between i and j atoms */
518 qq20 = _mm_mul_pd(iq2,jq0);
520 /* REACTION-FIELD ELECTROSTATICS */
521 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
522 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
526 velecsum = _mm_add_pd(velecsum,velec);
530 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_pd(fscal,dx20);
534 ty = _mm_mul_pd(fscal,dy20);
535 tz = _mm_mul_pd(fscal,dz20);
537 /* Update vectorial force */
538 fix2 = _mm_add_pd(fix2,tx);
539 fiy2 = _mm_add_pd(fiy2,ty);
540 fiz2 = _mm_add_pd(fiz2,tz);
542 fjx0 = _mm_add_pd(fjx0,tx);
543 fjy0 = _mm_add_pd(fjy0,ty);
544 fjz0 = _mm_add_pd(fjz0,tz);
546 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
548 /* Inner loop uses 134 flops */
551 /* End of innermost loop */
553 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
554 f+i_coord_offset,fshift+i_shift_offset);
557 /* Update potential energies */
558 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
559 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
561 /* Increment number of inner iterations */
562 inneriter += j_index_end - j_index_start;
564 /* Outer loop uses 20 flops */
567 /* Increment number of outer iterations */
570 /* Update outer/inner flops */
572 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*134);
575 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_double
576 * Electrostatics interaction: ReactionField
577 * VdW interaction: CubicSplineTable
578 * Geometry: Water3-Particle
579 * Calculate force/pot: Force
582 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_double
583 (t_nblist * gmx_restrict nlist,
584 rvec * gmx_restrict xx,
585 rvec * gmx_restrict ff,
586 t_forcerec * gmx_restrict fr,
587 t_mdatoms * gmx_restrict mdatoms,
588 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
589 t_nrnb * gmx_restrict nrnb)
591 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
592 * just 0 for non-waters.
593 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
594 * jnr indices corresponding to data put in the four positions in the SIMD register.
596 int i_shift_offset,i_coord_offset,outeriter,inneriter;
597 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
599 int j_coord_offsetA,j_coord_offsetB;
600 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
602 real *shiftvec,*fshift,*x,*f;
603 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
605 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
607 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
609 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
610 int vdwjidx0A,vdwjidx0B;
611 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
612 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
613 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
614 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
615 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
618 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
621 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
622 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
624 __m128i ifour = _mm_set1_epi32(4);
625 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
627 __m128d dummy_mask,cutoff_mask;
628 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
629 __m128d one = _mm_set1_pd(1.0);
630 __m128d two = _mm_set1_pd(2.0);
636 jindex = nlist->jindex;
638 shiftidx = nlist->shift;
640 shiftvec = fr->shift_vec[0];
641 fshift = fr->fshift[0];
642 facel = _mm_set1_pd(fr->epsfac);
643 charge = mdatoms->chargeA;
644 krf = _mm_set1_pd(fr->ic->k_rf);
645 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
646 crf = _mm_set1_pd(fr->ic->c_rf);
647 nvdwtype = fr->ntype;
649 vdwtype = mdatoms->typeA;
651 vftab = kernel_data->table_vdw->data;
652 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
654 /* Setup water-specific parameters */
655 inr = nlist->iinr[0];
656 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
657 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
658 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
659 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
661 /* Avoid stupid compiler warnings */
669 /* Start outer loop over neighborlists */
670 for(iidx=0; iidx<nri; iidx++)
672 /* Load shift vector for this list */
673 i_shift_offset = DIM*shiftidx[iidx];
675 /* Load limits for loop over neighbors */
676 j_index_start = jindex[iidx];
677 j_index_end = jindex[iidx+1];
679 /* Get outer coordinate index */
681 i_coord_offset = DIM*inr;
683 /* Load i particle coords and add shift vector */
684 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
685 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
687 fix0 = _mm_setzero_pd();
688 fiy0 = _mm_setzero_pd();
689 fiz0 = _mm_setzero_pd();
690 fix1 = _mm_setzero_pd();
691 fiy1 = _mm_setzero_pd();
692 fiz1 = _mm_setzero_pd();
693 fix2 = _mm_setzero_pd();
694 fiy2 = _mm_setzero_pd();
695 fiz2 = _mm_setzero_pd();
697 /* Start inner kernel loop */
698 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
701 /* Get j neighbor index, and coordinate index */
704 j_coord_offsetA = DIM*jnrA;
705 j_coord_offsetB = DIM*jnrB;
707 /* load j atom coordinates */
708 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
711 /* Calculate displacement vector */
712 dx00 = _mm_sub_pd(ix0,jx0);
713 dy00 = _mm_sub_pd(iy0,jy0);
714 dz00 = _mm_sub_pd(iz0,jz0);
715 dx10 = _mm_sub_pd(ix1,jx0);
716 dy10 = _mm_sub_pd(iy1,jy0);
717 dz10 = _mm_sub_pd(iz1,jz0);
718 dx20 = _mm_sub_pd(ix2,jx0);
719 dy20 = _mm_sub_pd(iy2,jy0);
720 dz20 = _mm_sub_pd(iz2,jz0);
722 /* Calculate squared distance and things based on it */
723 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
724 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
725 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
727 rinv00 = gmx_mm_invsqrt_pd(rsq00);
728 rinv10 = gmx_mm_invsqrt_pd(rsq10);
729 rinv20 = gmx_mm_invsqrt_pd(rsq20);
731 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
732 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
733 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
735 /* Load parameters for j particles */
736 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
737 vdwjidx0A = 2*vdwtype[jnrA+0];
738 vdwjidx0B = 2*vdwtype[jnrB+0];
740 fjx0 = _mm_setzero_pd();
741 fjy0 = _mm_setzero_pd();
742 fjz0 = _mm_setzero_pd();
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 r00 = _mm_mul_pd(rsq00,rinv00);
750 /* Compute parameters for interactions between i and j atoms */
751 qq00 = _mm_mul_pd(iq0,jq0);
752 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
753 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
755 /* Calculate table index by multiplying r with table scale and truncate to integer */
756 rt = _mm_mul_pd(r00,vftabscale);
757 vfitab = _mm_cvttpd_epi32(rt);
758 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
759 vfitab = _mm_slli_epi32(vfitab,3);
761 /* REACTION-FIELD ELECTROSTATICS */
762 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
764 /* CUBIC SPLINE TABLE DISPERSION */
765 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
766 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
767 GMX_MM_TRANSPOSE2_PD(Y,F);
768 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
769 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
770 GMX_MM_TRANSPOSE2_PD(G,H);
771 Heps = _mm_mul_pd(vfeps,H);
772 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
773 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
774 fvdw6 = _mm_mul_pd(c6_00,FF);
776 /* CUBIC SPLINE TABLE REPULSION */
777 vfitab = _mm_add_epi32(vfitab,ifour);
778 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
779 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
780 GMX_MM_TRANSPOSE2_PD(Y,F);
781 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
782 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
783 GMX_MM_TRANSPOSE2_PD(G,H);
784 Heps = _mm_mul_pd(vfeps,H);
785 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
786 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
787 fvdw12 = _mm_mul_pd(c12_00,FF);
788 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
790 fscal = _mm_add_pd(felec,fvdw);
792 /* Calculate temporary vectorial force */
793 tx = _mm_mul_pd(fscal,dx00);
794 ty = _mm_mul_pd(fscal,dy00);
795 tz = _mm_mul_pd(fscal,dz00);
797 /* Update vectorial force */
798 fix0 = _mm_add_pd(fix0,tx);
799 fiy0 = _mm_add_pd(fiy0,ty);
800 fiz0 = _mm_add_pd(fiz0,tz);
802 fjx0 = _mm_add_pd(fjx0,tx);
803 fjy0 = _mm_add_pd(fjy0,ty);
804 fjz0 = _mm_add_pd(fjz0,tz);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 /* Compute parameters for interactions between i and j atoms */
811 qq10 = _mm_mul_pd(iq1,jq0);
813 /* REACTION-FIELD ELECTROSTATICS */
814 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
818 /* Calculate temporary vectorial force */
819 tx = _mm_mul_pd(fscal,dx10);
820 ty = _mm_mul_pd(fscal,dy10);
821 tz = _mm_mul_pd(fscal,dz10);
823 /* Update vectorial force */
824 fix1 = _mm_add_pd(fix1,tx);
825 fiy1 = _mm_add_pd(fiy1,ty);
826 fiz1 = _mm_add_pd(fiz1,tz);
828 fjx0 = _mm_add_pd(fjx0,tx);
829 fjy0 = _mm_add_pd(fjy0,ty);
830 fjz0 = _mm_add_pd(fjz0,tz);
832 /**************************
833 * CALCULATE INTERACTIONS *
834 **************************/
836 /* Compute parameters for interactions between i and j atoms */
837 qq20 = _mm_mul_pd(iq2,jq0);
839 /* REACTION-FIELD ELECTROSTATICS */
840 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
844 /* Calculate temporary vectorial force */
845 tx = _mm_mul_pd(fscal,dx20);
846 ty = _mm_mul_pd(fscal,dy20);
847 tz = _mm_mul_pd(fscal,dz20);
849 /* Update vectorial force */
850 fix2 = _mm_add_pd(fix2,tx);
851 fiy2 = _mm_add_pd(fiy2,ty);
852 fiz2 = _mm_add_pd(fiz2,tz);
854 fjx0 = _mm_add_pd(fjx0,tx);
855 fjy0 = _mm_add_pd(fjy0,ty);
856 fjz0 = _mm_add_pd(fjz0,tz);
858 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
860 /* Inner loop uses 111 flops */
867 j_coord_offsetA = DIM*jnrA;
869 /* load j atom coordinates */
870 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
873 /* Calculate displacement vector */
874 dx00 = _mm_sub_pd(ix0,jx0);
875 dy00 = _mm_sub_pd(iy0,jy0);
876 dz00 = _mm_sub_pd(iz0,jz0);
877 dx10 = _mm_sub_pd(ix1,jx0);
878 dy10 = _mm_sub_pd(iy1,jy0);
879 dz10 = _mm_sub_pd(iz1,jz0);
880 dx20 = _mm_sub_pd(ix2,jx0);
881 dy20 = _mm_sub_pd(iy2,jy0);
882 dz20 = _mm_sub_pd(iz2,jz0);
884 /* Calculate squared distance and things based on it */
885 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
886 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
887 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
889 rinv00 = gmx_mm_invsqrt_pd(rsq00);
890 rinv10 = gmx_mm_invsqrt_pd(rsq10);
891 rinv20 = gmx_mm_invsqrt_pd(rsq20);
893 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
894 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
895 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
897 /* Load parameters for j particles */
898 jq0 = _mm_load_sd(charge+jnrA+0);
899 vdwjidx0A = 2*vdwtype[jnrA+0];
901 fjx0 = _mm_setzero_pd();
902 fjy0 = _mm_setzero_pd();
903 fjz0 = _mm_setzero_pd();
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 r00 = _mm_mul_pd(rsq00,rinv00);
911 /* Compute parameters for interactions between i and j atoms */
912 qq00 = _mm_mul_pd(iq0,jq0);
913 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
915 /* Calculate table index by multiplying r with table scale and truncate to integer */
916 rt = _mm_mul_pd(r00,vftabscale);
917 vfitab = _mm_cvttpd_epi32(rt);
918 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
919 vfitab = _mm_slli_epi32(vfitab,3);
921 /* REACTION-FIELD ELECTROSTATICS */
922 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
924 /* CUBIC SPLINE TABLE DISPERSION */
925 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
926 F = _mm_setzero_pd();
927 GMX_MM_TRANSPOSE2_PD(Y,F);
928 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
929 H = _mm_setzero_pd();
930 GMX_MM_TRANSPOSE2_PD(G,H);
931 Heps = _mm_mul_pd(vfeps,H);
932 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
933 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
934 fvdw6 = _mm_mul_pd(c6_00,FF);
936 /* CUBIC SPLINE TABLE REPULSION */
937 vfitab = _mm_add_epi32(vfitab,ifour);
938 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
939 F = _mm_setzero_pd();
940 GMX_MM_TRANSPOSE2_PD(Y,F);
941 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
942 H = _mm_setzero_pd();
943 GMX_MM_TRANSPOSE2_PD(G,H);
944 Heps = _mm_mul_pd(vfeps,H);
945 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
946 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
947 fvdw12 = _mm_mul_pd(c12_00,FF);
948 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
950 fscal = _mm_add_pd(felec,fvdw);
952 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
954 /* Calculate temporary vectorial force */
955 tx = _mm_mul_pd(fscal,dx00);
956 ty = _mm_mul_pd(fscal,dy00);
957 tz = _mm_mul_pd(fscal,dz00);
959 /* Update vectorial force */
960 fix0 = _mm_add_pd(fix0,tx);
961 fiy0 = _mm_add_pd(fiy0,ty);
962 fiz0 = _mm_add_pd(fiz0,tz);
964 fjx0 = _mm_add_pd(fjx0,tx);
965 fjy0 = _mm_add_pd(fjy0,ty);
966 fjz0 = _mm_add_pd(fjz0,tz);
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 /* Compute parameters for interactions between i and j atoms */
973 qq10 = _mm_mul_pd(iq1,jq0);
975 /* REACTION-FIELD ELECTROSTATICS */
976 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
980 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
982 /* Calculate temporary vectorial force */
983 tx = _mm_mul_pd(fscal,dx10);
984 ty = _mm_mul_pd(fscal,dy10);
985 tz = _mm_mul_pd(fscal,dz10);
987 /* Update vectorial force */
988 fix1 = _mm_add_pd(fix1,tx);
989 fiy1 = _mm_add_pd(fiy1,ty);
990 fiz1 = _mm_add_pd(fiz1,tz);
992 fjx0 = _mm_add_pd(fjx0,tx);
993 fjy0 = _mm_add_pd(fjy0,ty);
994 fjz0 = _mm_add_pd(fjz0,tz);
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 /* Compute parameters for interactions between i and j atoms */
1001 qq20 = _mm_mul_pd(iq2,jq0);
1003 /* REACTION-FIELD ELECTROSTATICS */
1004 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1008 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1010 /* Calculate temporary vectorial force */
1011 tx = _mm_mul_pd(fscal,dx20);
1012 ty = _mm_mul_pd(fscal,dy20);
1013 tz = _mm_mul_pd(fscal,dz20);
1015 /* Update vectorial force */
1016 fix2 = _mm_add_pd(fix2,tx);
1017 fiy2 = _mm_add_pd(fiy2,ty);
1018 fiz2 = _mm_add_pd(fiz2,tz);
1020 fjx0 = _mm_add_pd(fjx0,tx);
1021 fjy0 = _mm_add_pd(fjy0,ty);
1022 fjz0 = _mm_add_pd(fjz0,tz);
1024 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1026 /* Inner loop uses 111 flops */
1029 /* End of innermost loop */
1031 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1032 f+i_coord_offset,fshift+i_shift_offset);
1034 /* Increment number of inner iterations */
1035 inneriter += j_index_end - j_index_start;
1037 /* Outer loop uses 18 flops */
1040 /* Increment number of outer iterations */
1043 /* Update outer/inner flops */
1045 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*111);