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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_ElecRF_VdwCSTab_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_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;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128i ifour = _mm_set1_epi32(4);
101 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 krf = _mm_set1_pd(fr->ic->k_rf);
121 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
122 crf = _mm_set1_pd(fr->ic->c_rf);
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_vdw->data;
128 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
155 /* Get outer coordinate index */
157 i_coord_offset = DIM*inr;
159 /* Load i particle coords and add shift vector */
160 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
161 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
163 fix0 = _mm_setzero_pd();
164 fiy0 = _mm_setzero_pd();
165 fiz0 = _mm_setzero_pd();
166 fix1 = _mm_setzero_pd();
167 fiy1 = _mm_setzero_pd();
168 fiz1 = _mm_setzero_pd();
169 fix2 = _mm_setzero_pd();
170 fiy2 = _mm_setzero_pd();
171 fiz2 = _mm_setzero_pd();
173 /* Reset potential sums */
174 velecsum = _mm_setzero_pd();
175 vvdwsum = _mm_setzero_pd();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
181 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
187 /* load j atom coordinates */
188 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
191 /* Calculate displacement vector */
192 dx00 = _mm_sub_pd(ix0,jx0);
193 dy00 = _mm_sub_pd(iy0,jy0);
194 dz00 = _mm_sub_pd(iz0,jz0);
195 dx10 = _mm_sub_pd(ix1,jx0);
196 dy10 = _mm_sub_pd(iy1,jy0);
197 dz10 = _mm_sub_pd(iz1,jz0);
198 dx20 = _mm_sub_pd(ix2,jx0);
199 dy20 = _mm_sub_pd(iy2,jy0);
200 dz20 = _mm_sub_pd(iz2,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
204 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
205 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
207 rinv00 = gmx_mm_invsqrt_pd(rsq00);
208 rinv10 = gmx_mm_invsqrt_pd(rsq10);
209 rinv20 = gmx_mm_invsqrt_pd(rsq20);
211 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
212 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
213 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
215 /* Load parameters for j particles */
216 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
217 vdwjidx0A = 2*vdwtype[jnrA+0];
218 vdwjidx0B = 2*vdwtype[jnrB+0];
220 fjx0 = _mm_setzero_pd();
221 fjy0 = _mm_setzero_pd();
222 fjz0 = _mm_setzero_pd();
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 r00 = _mm_mul_pd(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _mm_mul_pd(iq0,jq0);
232 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
233 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
235 /* Calculate table index by multiplying r with table scale and truncate to integer */
236 rt = _mm_mul_pd(r00,vftabscale);
237 vfitab = _mm_cvttpd_epi32(rt);
238 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
239 vfitab = _mm_slli_epi32(vfitab,3);
241 /* REACTION-FIELD ELECTROSTATICS */
242 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
243 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
245 /* CUBIC SPLINE TABLE DISPERSION */
246 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
247 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
248 GMX_MM_TRANSPOSE2_PD(Y,F);
249 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
250 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
251 GMX_MM_TRANSPOSE2_PD(G,H);
252 Heps = _mm_mul_pd(vfeps,H);
253 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
254 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
255 vvdw6 = _mm_mul_pd(c6_00,VV);
256 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
257 fvdw6 = _mm_mul_pd(c6_00,FF);
259 /* CUBIC SPLINE TABLE REPULSION */
260 vfitab = _mm_add_epi32(vfitab,ifour);
261 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
262 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
263 GMX_MM_TRANSPOSE2_PD(Y,F);
264 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
265 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
266 GMX_MM_TRANSPOSE2_PD(G,H);
267 Heps = _mm_mul_pd(vfeps,H);
268 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
269 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
270 vvdw12 = _mm_mul_pd(c12_00,VV);
271 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
272 fvdw12 = _mm_mul_pd(c12_00,FF);
273 vvdw = _mm_add_pd(vvdw12,vvdw6);
274 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velecsum = _mm_add_pd(velecsum,velec);
278 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
280 fscal = _mm_add_pd(felec,fvdw);
282 /* Calculate temporary vectorial force */
283 tx = _mm_mul_pd(fscal,dx00);
284 ty = _mm_mul_pd(fscal,dy00);
285 tz = _mm_mul_pd(fscal,dz00);
287 /* Update vectorial force */
288 fix0 = _mm_add_pd(fix0,tx);
289 fiy0 = _mm_add_pd(fiy0,ty);
290 fiz0 = _mm_add_pd(fiz0,tz);
292 fjx0 = _mm_add_pd(fjx0,tx);
293 fjy0 = _mm_add_pd(fjy0,ty);
294 fjz0 = _mm_add_pd(fjz0,tz);
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 /* Compute parameters for interactions between i and j atoms */
301 qq10 = _mm_mul_pd(iq1,jq0);
303 /* REACTION-FIELD ELECTROSTATICS */
304 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
305 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velecsum = _mm_add_pd(velecsum,velec);
312 /* Calculate temporary vectorial force */
313 tx = _mm_mul_pd(fscal,dx10);
314 ty = _mm_mul_pd(fscal,dy10);
315 tz = _mm_mul_pd(fscal,dz10);
317 /* Update vectorial force */
318 fix1 = _mm_add_pd(fix1,tx);
319 fiy1 = _mm_add_pd(fiy1,ty);
320 fiz1 = _mm_add_pd(fiz1,tz);
322 fjx0 = _mm_add_pd(fjx0,tx);
323 fjy0 = _mm_add_pd(fjy0,ty);
324 fjz0 = _mm_add_pd(fjz0,tz);
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 /* Compute parameters for interactions between i and j atoms */
331 qq20 = _mm_mul_pd(iq2,jq0);
333 /* REACTION-FIELD ELECTROSTATICS */
334 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
335 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velecsum = _mm_add_pd(velecsum,velec);
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_pd(fscal,dx20);
344 ty = _mm_mul_pd(fscal,dy20);
345 tz = _mm_mul_pd(fscal,dz20);
347 /* Update vectorial force */
348 fix2 = _mm_add_pd(fix2,tx);
349 fiy2 = _mm_add_pd(fiy2,ty);
350 fiz2 = _mm_add_pd(fiz2,tz);
352 fjx0 = _mm_add_pd(fjx0,tx);
353 fjy0 = _mm_add_pd(fjy0,ty);
354 fjz0 = _mm_add_pd(fjz0,tz);
356 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
358 /* Inner loop uses 134 flops */
365 j_coord_offsetA = DIM*jnrA;
367 /* load j atom coordinates */
368 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
371 /* Calculate displacement vector */
372 dx00 = _mm_sub_pd(ix0,jx0);
373 dy00 = _mm_sub_pd(iy0,jy0);
374 dz00 = _mm_sub_pd(iz0,jz0);
375 dx10 = _mm_sub_pd(ix1,jx0);
376 dy10 = _mm_sub_pd(iy1,jy0);
377 dz10 = _mm_sub_pd(iz1,jz0);
378 dx20 = _mm_sub_pd(ix2,jx0);
379 dy20 = _mm_sub_pd(iy2,jy0);
380 dz20 = _mm_sub_pd(iz2,jz0);
382 /* Calculate squared distance and things based on it */
383 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
384 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
385 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
387 rinv00 = gmx_mm_invsqrt_pd(rsq00);
388 rinv10 = gmx_mm_invsqrt_pd(rsq10);
389 rinv20 = gmx_mm_invsqrt_pd(rsq20);
391 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
392 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
393 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
395 /* Load parameters for j particles */
396 jq0 = _mm_load_sd(charge+jnrA+0);
397 vdwjidx0A = 2*vdwtype[jnrA+0];
399 fjx0 = _mm_setzero_pd();
400 fjy0 = _mm_setzero_pd();
401 fjz0 = _mm_setzero_pd();
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
407 r00 = _mm_mul_pd(rsq00,rinv00);
409 /* Compute parameters for interactions between i and j atoms */
410 qq00 = _mm_mul_pd(iq0,jq0);
411 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
413 /* Calculate table index by multiplying r with table scale and truncate to integer */
414 rt = _mm_mul_pd(r00,vftabscale);
415 vfitab = _mm_cvttpd_epi32(rt);
416 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
417 vfitab = _mm_slli_epi32(vfitab,3);
419 /* REACTION-FIELD ELECTROSTATICS */
420 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
421 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
423 /* CUBIC SPLINE TABLE DISPERSION */
424 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
425 F = _mm_setzero_pd();
426 GMX_MM_TRANSPOSE2_PD(Y,F);
427 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
428 H = _mm_setzero_pd();
429 GMX_MM_TRANSPOSE2_PD(G,H);
430 Heps = _mm_mul_pd(vfeps,H);
431 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
432 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
433 vvdw6 = _mm_mul_pd(c6_00,VV);
434 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
435 fvdw6 = _mm_mul_pd(c6_00,FF);
437 /* CUBIC SPLINE TABLE REPULSION */
438 vfitab = _mm_add_epi32(vfitab,ifour);
439 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
440 F = _mm_setzero_pd();
441 GMX_MM_TRANSPOSE2_PD(Y,F);
442 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
443 H = _mm_setzero_pd();
444 GMX_MM_TRANSPOSE2_PD(G,H);
445 Heps = _mm_mul_pd(vfeps,H);
446 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
447 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
448 vvdw12 = _mm_mul_pd(c12_00,VV);
449 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
450 fvdw12 = _mm_mul_pd(c12_00,FF);
451 vvdw = _mm_add_pd(vvdw12,vvdw6);
452 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
456 velecsum = _mm_add_pd(velecsum,velec);
457 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
458 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
460 fscal = _mm_add_pd(felec,fvdw);
462 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
464 /* Calculate temporary vectorial force */
465 tx = _mm_mul_pd(fscal,dx00);
466 ty = _mm_mul_pd(fscal,dy00);
467 tz = _mm_mul_pd(fscal,dz00);
469 /* Update vectorial force */
470 fix0 = _mm_add_pd(fix0,tx);
471 fiy0 = _mm_add_pd(fiy0,ty);
472 fiz0 = _mm_add_pd(fiz0,tz);
474 fjx0 = _mm_add_pd(fjx0,tx);
475 fjy0 = _mm_add_pd(fjy0,ty);
476 fjz0 = _mm_add_pd(fjz0,tz);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 /* Compute parameters for interactions between i and j atoms */
483 qq10 = _mm_mul_pd(iq1,jq0);
485 /* REACTION-FIELD ELECTROSTATICS */
486 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
487 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
491 velecsum = _mm_add_pd(velecsum,velec);
495 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
497 /* Calculate temporary vectorial force */
498 tx = _mm_mul_pd(fscal,dx10);
499 ty = _mm_mul_pd(fscal,dy10);
500 tz = _mm_mul_pd(fscal,dz10);
502 /* Update vectorial force */
503 fix1 = _mm_add_pd(fix1,tx);
504 fiy1 = _mm_add_pd(fiy1,ty);
505 fiz1 = _mm_add_pd(fiz1,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 qq20 = _mm_mul_pd(iq2,jq0);
518 /* REACTION-FIELD ELECTROSTATICS */
519 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
520 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),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,dx20);
532 ty = _mm_mul_pd(fscal,dy20);
533 tz = _mm_mul_pd(fscal,dz20);
535 /* Update vectorial force */
536 fix2 = _mm_add_pd(fix2,tx);
537 fiy2 = _mm_add_pd(fiy2,ty);
538 fiz2 = _mm_add_pd(fiz2,tz);
540 fjx0 = _mm_add_pd(fjx0,tx);
541 fjy0 = _mm_add_pd(fjy0,ty);
542 fjz0 = _mm_add_pd(fjz0,tz);
544 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
546 /* Inner loop uses 134 flops */
549 /* End of innermost loop */
551 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
552 f+i_coord_offset,fshift+i_shift_offset);
555 /* Update potential energies */
556 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
557 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
559 /* Increment number of inner iterations */
560 inneriter += j_index_end - j_index_start;
562 /* Outer loop uses 20 flops */
565 /* Increment number of outer iterations */
568 /* Update outer/inner flops */
570 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*134);
573 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_double
574 * Electrostatics interaction: ReactionField
575 * VdW interaction: CubicSplineTable
576 * Geometry: Water3-Particle
577 * Calculate force/pot: Force
580 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_double
581 (t_nblist * gmx_restrict nlist,
582 rvec * gmx_restrict xx,
583 rvec * gmx_restrict ff,
584 t_forcerec * gmx_restrict fr,
585 t_mdatoms * gmx_restrict mdatoms,
586 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
587 t_nrnb * gmx_restrict nrnb)
589 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
590 * just 0 for non-waters.
591 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
592 * jnr indices corresponding to data put in the four positions in the SIMD register.
594 int i_shift_offset,i_coord_offset,outeriter,inneriter;
595 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
597 int j_coord_offsetA,j_coord_offsetB;
598 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
600 real *shiftvec,*fshift,*x,*f;
601 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
603 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
605 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
607 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
608 int vdwjidx0A,vdwjidx0B;
609 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
610 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
611 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
612 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
613 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
616 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
619 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
620 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
622 __m128i ifour = _mm_set1_epi32(4);
623 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
625 __m128d dummy_mask,cutoff_mask;
626 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
627 __m128d one = _mm_set1_pd(1.0);
628 __m128d two = _mm_set1_pd(2.0);
634 jindex = nlist->jindex;
636 shiftidx = nlist->shift;
638 shiftvec = fr->shift_vec[0];
639 fshift = fr->fshift[0];
640 facel = _mm_set1_pd(fr->epsfac);
641 charge = mdatoms->chargeA;
642 krf = _mm_set1_pd(fr->ic->k_rf);
643 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
644 crf = _mm_set1_pd(fr->ic->c_rf);
645 nvdwtype = fr->ntype;
647 vdwtype = mdatoms->typeA;
649 vftab = kernel_data->table_vdw->data;
650 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
652 /* Setup water-specific parameters */
653 inr = nlist->iinr[0];
654 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
655 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
656 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
657 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
659 /* Avoid stupid compiler warnings */
667 /* Start outer loop over neighborlists */
668 for(iidx=0; iidx<nri; iidx++)
670 /* Load shift vector for this list */
671 i_shift_offset = DIM*shiftidx[iidx];
673 /* Load limits for loop over neighbors */
674 j_index_start = jindex[iidx];
675 j_index_end = jindex[iidx+1];
677 /* Get outer coordinate index */
679 i_coord_offset = DIM*inr;
681 /* Load i particle coords and add shift vector */
682 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
683 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
685 fix0 = _mm_setzero_pd();
686 fiy0 = _mm_setzero_pd();
687 fiz0 = _mm_setzero_pd();
688 fix1 = _mm_setzero_pd();
689 fiy1 = _mm_setzero_pd();
690 fiz1 = _mm_setzero_pd();
691 fix2 = _mm_setzero_pd();
692 fiy2 = _mm_setzero_pd();
693 fiz2 = _mm_setzero_pd();
695 /* Start inner kernel loop */
696 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
699 /* Get j neighbor index, and coordinate index */
702 j_coord_offsetA = DIM*jnrA;
703 j_coord_offsetB = DIM*jnrB;
705 /* load j atom coordinates */
706 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
709 /* Calculate displacement vector */
710 dx00 = _mm_sub_pd(ix0,jx0);
711 dy00 = _mm_sub_pd(iy0,jy0);
712 dz00 = _mm_sub_pd(iz0,jz0);
713 dx10 = _mm_sub_pd(ix1,jx0);
714 dy10 = _mm_sub_pd(iy1,jy0);
715 dz10 = _mm_sub_pd(iz1,jz0);
716 dx20 = _mm_sub_pd(ix2,jx0);
717 dy20 = _mm_sub_pd(iy2,jy0);
718 dz20 = _mm_sub_pd(iz2,jz0);
720 /* Calculate squared distance and things based on it */
721 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
722 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
723 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
725 rinv00 = gmx_mm_invsqrt_pd(rsq00);
726 rinv10 = gmx_mm_invsqrt_pd(rsq10);
727 rinv20 = gmx_mm_invsqrt_pd(rsq20);
729 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
730 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
731 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
733 /* Load parameters for j particles */
734 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
735 vdwjidx0A = 2*vdwtype[jnrA+0];
736 vdwjidx0B = 2*vdwtype[jnrB+0];
738 fjx0 = _mm_setzero_pd();
739 fjy0 = _mm_setzero_pd();
740 fjz0 = _mm_setzero_pd();
742 /**************************
743 * CALCULATE INTERACTIONS *
744 **************************/
746 r00 = _mm_mul_pd(rsq00,rinv00);
748 /* Compute parameters for interactions between i and j atoms */
749 qq00 = _mm_mul_pd(iq0,jq0);
750 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
751 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
753 /* Calculate table index by multiplying r with table scale and truncate to integer */
754 rt = _mm_mul_pd(r00,vftabscale);
755 vfitab = _mm_cvttpd_epi32(rt);
756 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
757 vfitab = _mm_slli_epi32(vfitab,3);
759 /* REACTION-FIELD ELECTROSTATICS */
760 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
762 /* CUBIC SPLINE TABLE DISPERSION */
763 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
764 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
765 GMX_MM_TRANSPOSE2_PD(Y,F);
766 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
767 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
768 GMX_MM_TRANSPOSE2_PD(G,H);
769 Heps = _mm_mul_pd(vfeps,H);
770 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
771 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
772 fvdw6 = _mm_mul_pd(c6_00,FF);
774 /* CUBIC SPLINE TABLE REPULSION */
775 vfitab = _mm_add_epi32(vfitab,ifour);
776 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
777 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
778 GMX_MM_TRANSPOSE2_PD(Y,F);
779 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
780 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
781 GMX_MM_TRANSPOSE2_PD(G,H);
782 Heps = _mm_mul_pd(vfeps,H);
783 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
784 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
785 fvdw12 = _mm_mul_pd(c12_00,FF);
786 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
788 fscal = _mm_add_pd(felec,fvdw);
790 /* Calculate temporary vectorial force */
791 tx = _mm_mul_pd(fscal,dx00);
792 ty = _mm_mul_pd(fscal,dy00);
793 tz = _mm_mul_pd(fscal,dz00);
795 /* Update vectorial force */
796 fix0 = _mm_add_pd(fix0,tx);
797 fiy0 = _mm_add_pd(fiy0,ty);
798 fiz0 = _mm_add_pd(fiz0,tz);
800 fjx0 = _mm_add_pd(fjx0,tx);
801 fjy0 = _mm_add_pd(fjy0,ty);
802 fjz0 = _mm_add_pd(fjz0,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* Compute parameters for interactions between i and j atoms */
809 qq10 = _mm_mul_pd(iq1,jq0);
811 /* REACTION-FIELD ELECTROSTATICS */
812 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
816 /* Calculate temporary vectorial force */
817 tx = _mm_mul_pd(fscal,dx10);
818 ty = _mm_mul_pd(fscal,dy10);
819 tz = _mm_mul_pd(fscal,dz10);
821 /* Update vectorial force */
822 fix1 = _mm_add_pd(fix1,tx);
823 fiy1 = _mm_add_pd(fiy1,ty);
824 fiz1 = _mm_add_pd(fiz1,tz);
826 fjx0 = _mm_add_pd(fjx0,tx);
827 fjy0 = _mm_add_pd(fjy0,ty);
828 fjz0 = _mm_add_pd(fjz0,tz);
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
834 /* Compute parameters for interactions between i and j atoms */
835 qq20 = _mm_mul_pd(iq2,jq0);
837 /* REACTION-FIELD ELECTROSTATICS */
838 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_pd(fscal,dx20);
844 ty = _mm_mul_pd(fscal,dy20);
845 tz = _mm_mul_pd(fscal,dz20);
847 /* Update vectorial force */
848 fix2 = _mm_add_pd(fix2,tx);
849 fiy2 = _mm_add_pd(fiy2,ty);
850 fiz2 = _mm_add_pd(fiz2,tz);
852 fjx0 = _mm_add_pd(fjx0,tx);
853 fjy0 = _mm_add_pd(fjy0,ty);
854 fjz0 = _mm_add_pd(fjz0,tz);
856 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
858 /* Inner loop uses 111 flops */
865 j_coord_offsetA = DIM*jnrA;
867 /* load j atom coordinates */
868 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
871 /* Calculate displacement vector */
872 dx00 = _mm_sub_pd(ix0,jx0);
873 dy00 = _mm_sub_pd(iy0,jy0);
874 dz00 = _mm_sub_pd(iz0,jz0);
875 dx10 = _mm_sub_pd(ix1,jx0);
876 dy10 = _mm_sub_pd(iy1,jy0);
877 dz10 = _mm_sub_pd(iz1,jz0);
878 dx20 = _mm_sub_pd(ix2,jx0);
879 dy20 = _mm_sub_pd(iy2,jy0);
880 dz20 = _mm_sub_pd(iz2,jz0);
882 /* Calculate squared distance and things based on it */
883 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
884 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
885 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
887 rinv00 = gmx_mm_invsqrt_pd(rsq00);
888 rinv10 = gmx_mm_invsqrt_pd(rsq10);
889 rinv20 = gmx_mm_invsqrt_pd(rsq20);
891 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
892 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
893 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
895 /* Load parameters for j particles */
896 jq0 = _mm_load_sd(charge+jnrA+0);
897 vdwjidx0A = 2*vdwtype[jnrA+0];
899 fjx0 = _mm_setzero_pd();
900 fjy0 = _mm_setzero_pd();
901 fjz0 = _mm_setzero_pd();
903 /**************************
904 * CALCULATE INTERACTIONS *
905 **************************/
907 r00 = _mm_mul_pd(rsq00,rinv00);
909 /* Compute parameters for interactions between i and j atoms */
910 qq00 = _mm_mul_pd(iq0,jq0);
911 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
913 /* Calculate table index by multiplying r with table scale and truncate to integer */
914 rt = _mm_mul_pd(r00,vftabscale);
915 vfitab = _mm_cvttpd_epi32(rt);
916 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
917 vfitab = _mm_slli_epi32(vfitab,3);
919 /* REACTION-FIELD ELECTROSTATICS */
920 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
922 /* CUBIC SPLINE TABLE DISPERSION */
923 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
924 F = _mm_setzero_pd();
925 GMX_MM_TRANSPOSE2_PD(Y,F);
926 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
927 H = _mm_setzero_pd();
928 GMX_MM_TRANSPOSE2_PD(G,H);
929 Heps = _mm_mul_pd(vfeps,H);
930 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
931 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
932 fvdw6 = _mm_mul_pd(c6_00,FF);
934 /* CUBIC SPLINE TABLE REPULSION */
935 vfitab = _mm_add_epi32(vfitab,ifour);
936 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
937 F = _mm_setzero_pd();
938 GMX_MM_TRANSPOSE2_PD(Y,F);
939 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
940 H = _mm_setzero_pd();
941 GMX_MM_TRANSPOSE2_PD(G,H);
942 Heps = _mm_mul_pd(vfeps,H);
943 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
944 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
945 fvdw12 = _mm_mul_pd(c12_00,FF);
946 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
948 fscal = _mm_add_pd(felec,fvdw);
950 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
952 /* Calculate temporary vectorial force */
953 tx = _mm_mul_pd(fscal,dx00);
954 ty = _mm_mul_pd(fscal,dy00);
955 tz = _mm_mul_pd(fscal,dz00);
957 /* Update vectorial force */
958 fix0 = _mm_add_pd(fix0,tx);
959 fiy0 = _mm_add_pd(fiy0,ty);
960 fiz0 = _mm_add_pd(fiz0,tz);
962 fjx0 = _mm_add_pd(fjx0,tx);
963 fjy0 = _mm_add_pd(fjy0,ty);
964 fjz0 = _mm_add_pd(fjz0,tz);
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 /* Compute parameters for interactions between i and j atoms */
971 qq10 = _mm_mul_pd(iq1,jq0);
973 /* REACTION-FIELD ELECTROSTATICS */
974 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
978 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
980 /* Calculate temporary vectorial force */
981 tx = _mm_mul_pd(fscal,dx10);
982 ty = _mm_mul_pd(fscal,dy10);
983 tz = _mm_mul_pd(fscal,dz10);
985 /* Update vectorial force */
986 fix1 = _mm_add_pd(fix1,tx);
987 fiy1 = _mm_add_pd(fiy1,ty);
988 fiz1 = _mm_add_pd(fiz1,tz);
990 fjx0 = _mm_add_pd(fjx0,tx);
991 fjy0 = _mm_add_pd(fjy0,ty);
992 fjz0 = _mm_add_pd(fjz0,tz);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 /* Compute parameters for interactions between i and j atoms */
999 qq20 = _mm_mul_pd(iq2,jq0);
1001 /* REACTION-FIELD ELECTROSTATICS */
1002 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1006 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1008 /* Calculate temporary vectorial force */
1009 tx = _mm_mul_pd(fscal,dx20);
1010 ty = _mm_mul_pd(fscal,dy20);
1011 tz = _mm_mul_pd(fscal,dz20);
1013 /* Update vectorial force */
1014 fix2 = _mm_add_pd(fix2,tx);
1015 fiy2 = _mm_add_pd(fiy2,ty);
1016 fiz2 = _mm_add_pd(fiz2,tz);
1018 fjx0 = _mm_add_pd(fjx0,tx);
1019 fjy0 = _mm_add_pd(fjy0,ty);
1020 fjz0 = _mm_add_pd(fjz0,tz);
1022 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1024 /* Inner loop uses 111 flops */
1027 /* End of innermost loop */
1029 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1030 f+i_coord_offset,fshift+i_shift_offset);
1032 /* Increment number of inner iterations */
1033 inneriter += j_index_end - j_index_start;
1035 /* Outer loop uses 18 flops */
1038 /* Increment number of outer iterations */
1041 /* Update outer/inner flops */
1043 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*111);