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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse2_double
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse2_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
97 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_pd(fr->ic->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_elec->data;
124 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
129 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
130 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 /* Avoid stupid compiler warnings */
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _mm_setzero_pd();
160 fiy0 = _mm_setzero_pd();
161 fiz0 = _mm_setzero_pd();
162 fix1 = _mm_setzero_pd();
163 fiy1 = _mm_setzero_pd();
164 fiz1 = _mm_setzero_pd();
165 fix2 = _mm_setzero_pd();
166 fiy2 = _mm_setzero_pd();
167 fiz2 = _mm_setzero_pd();
169 /* Reset potential sums */
170 velecsum = _mm_setzero_pd();
171 vvdwsum = _mm_setzero_pd();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
177 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
183 /* load j atom coordinates */
184 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
187 /* Calculate displacement vector */
188 dx00 = _mm_sub_pd(ix0,jx0);
189 dy00 = _mm_sub_pd(iy0,jy0);
190 dz00 = _mm_sub_pd(iz0,jz0);
191 dx10 = _mm_sub_pd(ix1,jx0);
192 dy10 = _mm_sub_pd(iy1,jy0);
193 dz10 = _mm_sub_pd(iz1,jz0);
194 dx20 = _mm_sub_pd(ix2,jx0);
195 dy20 = _mm_sub_pd(iy2,jy0);
196 dz20 = _mm_sub_pd(iz2,jz0);
198 /* Calculate squared distance and things based on it */
199 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
200 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
201 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
203 rinv00 = sse2_invsqrt_d(rsq00);
204 rinv10 = sse2_invsqrt_d(rsq10);
205 rinv20 = sse2_invsqrt_d(rsq20);
207 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
209 /* Load parameters for j particles */
210 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
211 vdwjidx0A = 2*vdwtype[jnrA+0];
212 vdwjidx0B = 2*vdwtype[jnrB+0];
214 fjx0 = _mm_setzero_pd();
215 fjy0 = _mm_setzero_pd();
216 fjz0 = _mm_setzero_pd();
218 /**************************
219 * CALCULATE INTERACTIONS *
220 **************************/
222 r00 = _mm_mul_pd(rsq00,rinv00);
224 /* Compute parameters for interactions between i and j atoms */
225 qq00 = _mm_mul_pd(iq0,jq0);
226 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
227 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
229 /* Calculate table index by multiplying r with table scale and truncate to integer */
230 rt = _mm_mul_pd(r00,vftabscale);
231 vfitab = _mm_cvttpd_epi32(rt);
232 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
233 vfitab = _mm_slli_epi32(vfitab,2);
235 /* CUBIC SPLINE TABLE ELECTROSTATICS */
236 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
237 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
238 GMX_MM_TRANSPOSE2_PD(Y,F);
239 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
240 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
241 GMX_MM_TRANSPOSE2_PD(G,H);
242 Heps = _mm_mul_pd(vfeps,H);
243 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
244 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
245 velec = _mm_mul_pd(qq00,VV);
246 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
247 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
249 /* LENNARD-JONES DISPERSION/REPULSION */
251 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
252 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
253 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
254 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
255 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
257 /* Update potential sum for this i atom from the interaction with this j atom. */
258 velecsum = _mm_add_pd(velecsum,velec);
259 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
261 fscal = _mm_add_pd(felec,fvdw);
263 /* Calculate temporary vectorial force */
264 tx = _mm_mul_pd(fscal,dx00);
265 ty = _mm_mul_pd(fscal,dy00);
266 tz = _mm_mul_pd(fscal,dz00);
268 /* Update vectorial force */
269 fix0 = _mm_add_pd(fix0,tx);
270 fiy0 = _mm_add_pd(fiy0,ty);
271 fiz0 = _mm_add_pd(fiz0,tz);
273 fjx0 = _mm_add_pd(fjx0,tx);
274 fjy0 = _mm_add_pd(fjy0,ty);
275 fjz0 = _mm_add_pd(fjz0,tz);
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 r10 = _mm_mul_pd(rsq10,rinv10);
283 /* Compute parameters for interactions between i and j atoms */
284 qq10 = _mm_mul_pd(iq1,jq0);
286 /* Calculate table index by multiplying r with table scale and truncate to integer */
287 rt = _mm_mul_pd(r10,vftabscale);
288 vfitab = _mm_cvttpd_epi32(rt);
289 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
290 vfitab = _mm_slli_epi32(vfitab,2);
292 /* CUBIC SPLINE TABLE ELECTROSTATICS */
293 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
294 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
295 GMX_MM_TRANSPOSE2_PD(Y,F);
296 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
297 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
298 GMX_MM_TRANSPOSE2_PD(G,H);
299 Heps = _mm_mul_pd(vfeps,H);
300 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
301 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
302 velec = _mm_mul_pd(qq10,VV);
303 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
304 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velecsum = _mm_add_pd(velecsum,velec);
311 /* Calculate temporary vectorial force */
312 tx = _mm_mul_pd(fscal,dx10);
313 ty = _mm_mul_pd(fscal,dy10);
314 tz = _mm_mul_pd(fscal,dz10);
316 /* Update vectorial force */
317 fix1 = _mm_add_pd(fix1,tx);
318 fiy1 = _mm_add_pd(fiy1,ty);
319 fiz1 = _mm_add_pd(fiz1,tz);
321 fjx0 = _mm_add_pd(fjx0,tx);
322 fjy0 = _mm_add_pd(fjy0,ty);
323 fjz0 = _mm_add_pd(fjz0,tz);
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 r20 = _mm_mul_pd(rsq20,rinv20);
331 /* Compute parameters for interactions between i and j atoms */
332 qq20 = _mm_mul_pd(iq2,jq0);
334 /* Calculate table index by multiplying r with table scale and truncate to integer */
335 rt = _mm_mul_pd(r20,vftabscale);
336 vfitab = _mm_cvttpd_epi32(rt);
337 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
338 vfitab = _mm_slli_epi32(vfitab,2);
340 /* CUBIC SPLINE TABLE ELECTROSTATICS */
341 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
342 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
343 GMX_MM_TRANSPOSE2_PD(Y,F);
344 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
345 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
346 GMX_MM_TRANSPOSE2_PD(G,H);
347 Heps = _mm_mul_pd(vfeps,H);
348 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
349 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
350 velec = _mm_mul_pd(qq20,VV);
351 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
352 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velecsum = _mm_add_pd(velecsum,velec);
359 /* Calculate temporary vectorial force */
360 tx = _mm_mul_pd(fscal,dx20);
361 ty = _mm_mul_pd(fscal,dy20);
362 tz = _mm_mul_pd(fscal,dz20);
364 /* Update vectorial force */
365 fix2 = _mm_add_pd(fix2,tx);
366 fiy2 = _mm_add_pd(fiy2,ty);
367 fiz2 = _mm_add_pd(fiz2,tz);
369 fjx0 = _mm_add_pd(fjx0,tx);
370 fjy0 = _mm_add_pd(fjy0,ty);
371 fjz0 = _mm_add_pd(fjz0,tz);
373 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
375 /* Inner loop uses 145 flops */
382 j_coord_offsetA = DIM*jnrA;
384 /* load j atom coordinates */
385 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
388 /* Calculate displacement vector */
389 dx00 = _mm_sub_pd(ix0,jx0);
390 dy00 = _mm_sub_pd(iy0,jy0);
391 dz00 = _mm_sub_pd(iz0,jz0);
392 dx10 = _mm_sub_pd(ix1,jx0);
393 dy10 = _mm_sub_pd(iy1,jy0);
394 dz10 = _mm_sub_pd(iz1,jz0);
395 dx20 = _mm_sub_pd(ix2,jx0);
396 dy20 = _mm_sub_pd(iy2,jy0);
397 dz20 = _mm_sub_pd(iz2,jz0);
399 /* Calculate squared distance and things based on it */
400 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
401 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
402 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
404 rinv00 = sse2_invsqrt_d(rsq00);
405 rinv10 = sse2_invsqrt_d(rsq10);
406 rinv20 = sse2_invsqrt_d(rsq20);
408 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
410 /* Load parameters for j particles */
411 jq0 = _mm_load_sd(charge+jnrA+0);
412 vdwjidx0A = 2*vdwtype[jnrA+0];
414 fjx0 = _mm_setzero_pd();
415 fjy0 = _mm_setzero_pd();
416 fjz0 = _mm_setzero_pd();
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 r00 = _mm_mul_pd(rsq00,rinv00);
424 /* Compute parameters for interactions between i and j atoms */
425 qq00 = _mm_mul_pd(iq0,jq0);
426 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
428 /* Calculate table index by multiplying r with table scale and truncate to integer */
429 rt = _mm_mul_pd(r00,vftabscale);
430 vfitab = _mm_cvttpd_epi32(rt);
431 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
432 vfitab = _mm_slli_epi32(vfitab,2);
434 /* CUBIC SPLINE TABLE ELECTROSTATICS */
435 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
436 F = _mm_setzero_pd();
437 GMX_MM_TRANSPOSE2_PD(Y,F);
438 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
439 H = _mm_setzero_pd();
440 GMX_MM_TRANSPOSE2_PD(G,H);
441 Heps = _mm_mul_pd(vfeps,H);
442 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
443 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
444 velec = _mm_mul_pd(qq00,VV);
445 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
446 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
448 /* LENNARD-JONES DISPERSION/REPULSION */
450 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
451 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
452 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
453 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
454 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
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 r10 = _mm_mul_pd(rsq10,rinv10);
486 /* Compute parameters for interactions between i and j atoms */
487 qq10 = _mm_mul_pd(iq1,jq0);
489 /* Calculate table index by multiplying r with table scale and truncate to integer */
490 rt = _mm_mul_pd(r10,vftabscale);
491 vfitab = _mm_cvttpd_epi32(rt);
492 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
493 vfitab = _mm_slli_epi32(vfitab,2);
495 /* CUBIC SPLINE TABLE ELECTROSTATICS */
496 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
497 F = _mm_setzero_pd();
498 GMX_MM_TRANSPOSE2_PD(Y,F);
499 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
500 H = _mm_setzero_pd();
501 GMX_MM_TRANSPOSE2_PD(G,H);
502 Heps = _mm_mul_pd(vfeps,H);
503 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
504 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
505 velec = _mm_mul_pd(qq10,VV);
506 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
507 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
511 velecsum = _mm_add_pd(velecsum,velec);
515 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
517 /* Calculate temporary vectorial force */
518 tx = _mm_mul_pd(fscal,dx10);
519 ty = _mm_mul_pd(fscal,dy10);
520 tz = _mm_mul_pd(fscal,dz10);
522 /* Update vectorial force */
523 fix1 = _mm_add_pd(fix1,tx);
524 fiy1 = _mm_add_pd(fiy1,ty);
525 fiz1 = _mm_add_pd(fiz1,tz);
527 fjx0 = _mm_add_pd(fjx0,tx);
528 fjy0 = _mm_add_pd(fjy0,ty);
529 fjz0 = _mm_add_pd(fjz0,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r20 = _mm_mul_pd(rsq20,rinv20);
537 /* Compute parameters for interactions between i and j atoms */
538 qq20 = _mm_mul_pd(iq2,jq0);
540 /* Calculate table index by multiplying r with table scale and truncate to integer */
541 rt = _mm_mul_pd(r20,vftabscale);
542 vfitab = _mm_cvttpd_epi32(rt);
543 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
544 vfitab = _mm_slli_epi32(vfitab,2);
546 /* CUBIC SPLINE TABLE ELECTROSTATICS */
547 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
548 F = _mm_setzero_pd();
549 GMX_MM_TRANSPOSE2_PD(Y,F);
550 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
551 H = _mm_setzero_pd();
552 GMX_MM_TRANSPOSE2_PD(G,H);
553 Heps = _mm_mul_pd(vfeps,H);
554 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
555 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
556 velec = _mm_mul_pd(qq20,VV);
557 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
558 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
562 velecsum = _mm_add_pd(velecsum,velec);
566 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
568 /* Calculate temporary vectorial force */
569 tx = _mm_mul_pd(fscal,dx20);
570 ty = _mm_mul_pd(fscal,dy20);
571 tz = _mm_mul_pd(fscal,dz20);
573 /* Update vectorial force */
574 fix2 = _mm_add_pd(fix2,tx);
575 fiy2 = _mm_add_pd(fiy2,ty);
576 fiz2 = _mm_add_pd(fiz2,tz);
578 fjx0 = _mm_add_pd(fjx0,tx);
579 fjy0 = _mm_add_pd(fjy0,ty);
580 fjz0 = _mm_add_pd(fjz0,tz);
582 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
584 /* Inner loop uses 145 flops */
587 /* End of innermost loop */
589 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
590 f+i_coord_offset,fshift+i_shift_offset);
593 /* Update potential energies */
594 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
595 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
597 /* Increment number of inner iterations */
598 inneriter += j_index_end - j_index_start;
600 /* Outer loop uses 20 flops */
603 /* Increment number of outer iterations */
606 /* Update outer/inner flops */
608 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
611 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse2_double
612 * Electrostatics interaction: CubicSplineTable
613 * VdW interaction: LennardJones
614 * Geometry: Water3-Particle
615 * Calculate force/pot: Force
618 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse2_double
619 (t_nblist * gmx_restrict nlist,
620 rvec * gmx_restrict xx,
621 rvec * gmx_restrict ff,
622 struct t_forcerec * gmx_restrict fr,
623 t_mdatoms * gmx_restrict mdatoms,
624 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
625 t_nrnb * gmx_restrict nrnb)
627 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
628 * just 0 for non-waters.
629 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
630 * jnr indices corresponding to data put in the four positions in the SIMD register.
632 int i_shift_offset,i_coord_offset,outeriter,inneriter;
633 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
635 int j_coord_offsetA,j_coord_offsetB;
636 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
638 real *shiftvec,*fshift,*x,*f;
639 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
641 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
643 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
645 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
646 int vdwjidx0A,vdwjidx0B;
647 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
648 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
649 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
650 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
651 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
654 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
657 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
658 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
660 __m128i ifour = _mm_set1_epi32(4);
661 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
663 __m128d dummy_mask,cutoff_mask;
664 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
665 __m128d one = _mm_set1_pd(1.0);
666 __m128d two = _mm_set1_pd(2.0);
672 jindex = nlist->jindex;
674 shiftidx = nlist->shift;
676 shiftvec = fr->shift_vec[0];
677 fshift = fr->fshift[0];
678 facel = _mm_set1_pd(fr->ic->epsfac);
679 charge = mdatoms->chargeA;
680 nvdwtype = fr->ntype;
682 vdwtype = mdatoms->typeA;
684 vftab = kernel_data->table_elec->data;
685 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
687 /* Setup water-specific parameters */
688 inr = nlist->iinr[0];
689 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
690 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
691 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
692 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
694 /* Avoid stupid compiler warnings */
702 /* Start outer loop over neighborlists */
703 for(iidx=0; iidx<nri; iidx++)
705 /* Load shift vector for this list */
706 i_shift_offset = DIM*shiftidx[iidx];
708 /* Load limits for loop over neighbors */
709 j_index_start = jindex[iidx];
710 j_index_end = jindex[iidx+1];
712 /* Get outer coordinate index */
714 i_coord_offset = DIM*inr;
716 /* Load i particle coords and add shift vector */
717 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
718 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
720 fix0 = _mm_setzero_pd();
721 fiy0 = _mm_setzero_pd();
722 fiz0 = _mm_setzero_pd();
723 fix1 = _mm_setzero_pd();
724 fiy1 = _mm_setzero_pd();
725 fiz1 = _mm_setzero_pd();
726 fix2 = _mm_setzero_pd();
727 fiy2 = _mm_setzero_pd();
728 fiz2 = _mm_setzero_pd();
730 /* Start inner kernel loop */
731 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
734 /* Get j neighbor index, and coordinate index */
737 j_coord_offsetA = DIM*jnrA;
738 j_coord_offsetB = DIM*jnrB;
740 /* load j atom coordinates */
741 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
744 /* Calculate displacement vector */
745 dx00 = _mm_sub_pd(ix0,jx0);
746 dy00 = _mm_sub_pd(iy0,jy0);
747 dz00 = _mm_sub_pd(iz0,jz0);
748 dx10 = _mm_sub_pd(ix1,jx0);
749 dy10 = _mm_sub_pd(iy1,jy0);
750 dz10 = _mm_sub_pd(iz1,jz0);
751 dx20 = _mm_sub_pd(ix2,jx0);
752 dy20 = _mm_sub_pd(iy2,jy0);
753 dz20 = _mm_sub_pd(iz2,jz0);
755 /* Calculate squared distance and things based on it */
756 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
757 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
758 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
760 rinv00 = sse2_invsqrt_d(rsq00);
761 rinv10 = sse2_invsqrt_d(rsq10);
762 rinv20 = sse2_invsqrt_d(rsq20);
764 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
766 /* Load parameters for j particles */
767 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
768 vdwjidx0A = 2*vdwtype[jnrA+0];
769 vdwjidx0B = 2*vdwtype[jnrB+0];
771 fjx0 = _mm_setzero_pd();
772 fjy0 = _mm_setzero_pd();
773 fjz0 = _mm_setzero_pd();
775 /**************************
776 * CALCULATE INTERACTIONS *
777 **************************/
779 r00 = _mm_mul_pd(rsq00,rinv00);
781 /* Compute parameters for interactions between i and j atoms */
782 qq00 = _mm_mul_pd(iq0,jq0);
783 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
784 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
786 /* Calculate table index by multiplying r with table scale and truncate to integer */
787 rt = _mm_mul_pd(r00,vftabscale);
788 vfitab = _mm_cvttpd_epi32(rt);
789 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
790 vfitab = _mm_slli_epi32(vfitab,2);
792 /* CUBIC SPLINE TABLE ELECTROSTATICS */
793 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
794 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
795 GMX_MM_TRANSPOSE2_PD(Y,F);
796 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
797 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
798 GMX_MM_TRANSPOSE2_PD(G,H);
799 Heps = _mm_mul_pd(vfeps,H);
800 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
801 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
802 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
804 /* LENNARD-JONES DISPERSION/REPULSION */
806 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
807 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
809 fscal = _mm_add_pd(felec,fvdw);
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_pd(fscal,dx00);
813 ty = _mm_mul_pd(fscal,dy00);
814 tz = _mm_mul_pd(fscal,dz00);
816 /* Update vectorial force */
817 fix0 = _mm_add_pd(fix0,tx);
818 fiy0 = _mm_add_pd(fiy0,ty);
819 fiz0 = _mm_add_pd(fiz0,tz);
821 fjx0 = _mm_add_pd(fjx0,tx);
822 fjy0 = _mm_add_pd(fjy0,ty);
823 fjz0 = _mm_add_pd(fjz0,tz);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 r10 = _mm_mul_pd(rsq10,rinv10);
831 /* Compute parameters for interactions between i and j atoms */
832 qq10 = _mm_mul_pd(iq1,jq0);
834 /* Calculate table index by multiplying r with table scale and truncate to integer */
835 rt = _mm_mul_pd(r10,vftabscale);
836 vfitab = _mm_cvttpd_epi32(rt);
837 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
838 vfitab = _mm_slli_epi32(vfitab,2);
840 /* CUBIC SPLINE TABLE ELECTROSTATICS */
841 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
842 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
843 GMX_MM_TRANSPOSE2_PD(Y,F);
844 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
845 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
846 GMX_MM_TRANSPOSE2_PD(G,H);
847 Heps = _mm_mul_pd(vfeps,H);
848 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
849 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
850 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
854 /* Calculate temporary vectorial force */
855 tx = _mm_mul_pd(fscal,dx10);
856 ty = _mm_mul_pd(fscal,dy10);
857 tz = _mm_mul_pd(fscal,dz10);
859 /* Update vectorial force */
860 fix1 = _mm_add_pd(fix1,tx);
861 fiy1 = _mm_add_pd(fiy1,ty);
862 fiz1 = _mm_add_pd(fiz1,tz);
864 fjx0 = _mm_add_pd(fjx0,tx);
865 fjy0 = _mm_add_pd(fjy0,ty);
866 fjz0 = _mm_add_pd(fjz0,tz);
868 /**************************
869 * CALCULATE INTERACTIONS *
870 **************************/
872 r20 = _mm_mul_pd(rsq20,rinv20);
874 /* Compute parameters for interactions between i and j atoms */
875 qq20 = _mm_mul_pd(iq2,jq0);
877 /* Calculate table index by multiplying r with table scale and truncate to integer */
878 rt = _mm_mul_pd(r20,vftabscale);
879 vfitab = _mm_cvttpd_epi32(rt);
880 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
881 vfitab = _mm_slli_epi32(vfitab,2);
883 /* CUBIC SPLINE TABLE ELECTROSTATICS */
884 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
885 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
886 GMX_MM_TRANSPOSE2_PD(Y,F);
887 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
888 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
889 GMX_MM_TRANSPOSE2_PD(G,H);
890 Heps = _mm_mul_pd(vfeps,H);
891 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
892 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
893 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_pd(fscal,dx20);
899 ty = _mm_mul_pd(fscal,dy20);
900 tz = _mm_mul_pd(fscal,dz20);
902 /* Update vectorial force */
903 fix2 = _mm_add_pd(fix2,tx);
904 fiy2 = _mm_add_pd(fiy2,ty);
905 fiz2 = _mm_add_pd(fiz2,tz);
907 fjx0 = _mm_add_pd(fjx0,tx);
908 fjy0 = _mm_add_pd(fjy0,ty);
909 fjz0 = _mm_add_pd(fjz0,tz);
911 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
913 /* Inner loop uses 128 flops */
920 j_coord_offsetA = DIM*jnrA;
922 /* load j atom coordinates */
923 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
926 /* Calculate displacement vector */
927 dx00 = _mm_sub_pd(ix0,jx0);
928 dy00 = _mm_sub_pd(iy0,jy0);
929 dz00 = _mm_sub_pd(iz0,jz0);
930 dx10 = _mm_sub_pd(ix1,jx0);
931 dy10 = _mm_sub_pd(iy1,jy0);
932 dz10 = _mm_sub_pd(iz1,jz0);
933 dx20 = _mm_sub_pd(ix2,jx0);
934 dy20 = _mm_sub_pd(iy2,jy0);
935 dz20 = _mm_sub_pd(iz2,jz0);
937 /* Calculate squared distance and things based on it */
938 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
939 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
940 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
942 rinv00 = sse2_invsqrt_d(rsq00);
943 rinv10 = sse2_invsqrt_d(rsq10);
944 rinv20 = sse2_invsqrt_d(rsq20);
946 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
948 /* Load parameters for j particles */
949 jq0 = _mm_load_sd(charge+jnrA+0);
950 vdwjidx0A = 2*vdwtype[jnrA+0];
952 fjx0 = _mm_setzero_pd();
953 fjy0 = _mm_setzero_pd();
954 fjz0 = _mm_setzero_pd();
956 /**************************
957 * CALCULATE INTERACTIONS *
958 **************************/
960 r00 = _mm_mul_pd(rsq00,rinv00);
962 /* Compute parameters for interactions between i and j atoms */
963 qq00 = _mm_mul_pd(iq0,jq0);
964 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
966 /* Calculate table index by multiplying r with table scale and truncate to integer */
967 rt = _mm_mul_pd(r00,vftabscale);
968 vfitab = _mm_cvttpd_epi32(rt);
969 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
970 vfitab = _mm_slli_epi32(vfitab,2);
972 /* CUBIC SPLINE TABLE ELECTROSTATICS */
973 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
974 F = _mm_setzero_pd();
975 GMX_MM_TRANSPOSE2_PD(Y,F);
976 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
977 H = _mm_setzero_pd();
978 GMX_MM_TRANSPOSE2_PD(G,H);
979 Heps = _mm_mul_pd(vfeps,H);
980 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
981 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
982 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
984 /* LENNARD-JONES DISPERSION/REPULSION */
986 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
987 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
989 fscal = _mm_add_pd(felec,fvdw);
991 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
993 /* Calculate temporary vectorial force */
994 tx = _mm_mul_pd(fscal,dx00);
995 ty = _mm_mul_pd(fscal,dy00);
996 tz = _mm_mul_pd(fscal,dz00);
998 /* Update vectorial force */
999 fix0 = _mm_add_pd(fix0,tx);
1000 fiy0 = _mm_add_pd(fiy0,ty);
1001 fiz0 = _mm_add_pd(fiz0,tz);
1003 fjx0 = _mm_add_pd(fjx0,tx);
1004 fjy0 = _mm_add_pd(fjy0,ty);
1005 fjz0 = _mm_add_pd(fjz0,tz);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 r10 = _mm_mul_pd(rsq10,rinv10);
1013 /* Compute parameters for interactions between i and j atoms */
1014 qq10 = _mm_mul_pd(iq1,jq0);
1016 /* Calculate table index by multiplying r with table scale and truncate to integer */
1017 rt = _mm_mul_pd(r10,vftabscale);
1018 vfitab = _mm_cvttpd_epi32(rt);
1019 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1020 vfitab = _mm_slli_epi32(vfitab,2);
1022 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1023 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1024 F = _mm_setzero_pd();
1025 GMX_MM_TRANSPOSE2_PD(Y,F);
1026 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1027 H = _mm_setzero_pd();
1028 GMX_MM_TRANSPOSE2_PD(G,H);
1029 Heps = _mm_mul_pd(vfeps,H);
1030 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1031 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1032 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1036 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1038 /* Calculate temporary vectorial force */
1039 tx = _mm_mul_pd(fscal,dx10);
1040 ty = _mm_mul_pd(fscal,dy10);
1041 tz = _mm_mul_pd(fscal,dz10);
1043 /* Update vectorial force */
1044 fix1 = _mm_add_pd(fix1,tx);
1045 fiy1 = _mm_add_pd(fiy1,ty);
1046 fiz1 = _mm_add_pd(fiz1,tz);
1048 fjx0 = _mm_add_pd(fjx0,tx);
1049 fjy0 = _mm_add_pd(fjy0,ty);
1050 fjz0 = _mm_add_pd(fjz0,tz);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 r20 = _mm_mul_pd(rsq20,rinv20);
1058 /* Compute parameters for interactions between i and j atoms */
1059 qq20 = _mm_mul_pd(iq2,jq0);
1061 /* Calculate table index by multiplying r with table scale and truncate to integer */
1062 rt = _mm_mul_pd(r20,vftabscale);
1063 vfitab = _mm_cvttpd_epi32(rt);
1064 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1065 vfitab = _mm_slli_epi32(vfitab,2);
1067 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1068 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1069 F = _mm_setzero_pd();
1070 GMX_MM_TRANSPOSE2_PD(Y,F);
1071 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1072 H = _mm_setzero_pd();
1073 GMX_MM_TRANSPOSE2_PD(G,H);
1074 Heps = _mm_mul_pd(vfeps,H);
1075 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1076 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1077 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1081 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1083 /* Calculate temporary vectorial force */
1084 tx = _mm_mul_pd(fscal,dx20);
1085 ty = _mm_mul_pd(fscal,dy20);
1086 tz = _mm_mul_pd(fscal,dz20);
1088 /* Update vectorial force */
1089 fix2 = _mm_add_pd(fix2,tx);
1090 fiy2 = _mm_add_pd(fiy2,ty);
1091 fiz2 = _mm_add_pd(fiz2,tz);
1093 fjx0 = _mm_add_pd(fjx0,tx);
1094 fjy0 = _mm_add_pd(fjy0,ty);
1095 fjz0 = _mm_add_pd(fjz0,tz);
1097 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1099 /* Inner loop uses 128 flops */
1102 /* End of innermost loop */
1104 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1105 f+i_coord_offset,fshift+i_shift_offset);
1107 /* Increment number of inner iterations */
1108 inneriter += j_index_end - j_index_start;
1110 /* Outer loop uses 18 flops */
1113 /* Increment number of outer iterations */
1116 /* Update outer/inner flops */
1118 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*128);