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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_sse4_1_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_sse4_1_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;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
108 __m128d dummy_mask,cutoff_mask;
109 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
110 __m128d one = _mm_set1_pd(1.0);
111 __m128d two = _mm_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_elec->data;
130 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
135 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
136 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
163 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
174 fix3 = _mm_setzero_pd();
175 fiy3 = _mm_setzero_pd();
176 fiz3 = _mm_setzero_pd();
178 /* Reset potential sums */
179 velecsum = _mm_setzero_pd();
180 vvdwsum = _mm_setzero_pd();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
186 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
192 /* load j atom coordinates */
193 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
196 /* Calculate displacement vector */
197 dx00 = _mm_sub_pd(ix0,jx0);
198 dy00 = _mm_sub_pd(iy0,jy0);
199 dz00 = _mm_sub_pd(iz0,jz0);
200 dx10 = _mm_sub_pd(ix1,jx0);
201 dy10 = _mm_sub_pd(iy1,jy0);
202 dz10 = _mm_sub_pd(iz1,jz0);
203 dx20 = _mm_sub_pd(ix2,jx0);
204 dy20 = _mm_sub_pd(iy2,jy0);
205 dz20 = _mm_sub_pd(iz2,jz0);
206 dx30 = _mm_sub_pd(ix3,jx0);
207 dy30 = _mm_sub_pd(iy3,jy0);
208 dz30 = _mm_sub_pd(iz3,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
212 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
213 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
214 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
216 rinv10 = gmx_mm_invsqrt_pd(rsq10);
217 rinv20 = gmx_mm_invsqrt_pd(rsq20);
218 rinv30 = gmx_mm_invsqrt_pd(rsq30);
220 rinvsq00 = gmx_mm_inv_pd(rsq00);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
227 fjx0 = _mm_setzero_pd();
228 fjy0 = _mm_setzero_pd();
229 fjz0 = _mm_setzero_pd();
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 /* Compute parameters for interactions between i and j atoms */
236 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
237 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
239 /* LENNARD-JONES DISPERSION/REPULSION */
241 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
242 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
243 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
244 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
245 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
252 /* Calculate temporary vectorial force */
253 tx = _mm_mul_pd(fscal,dx00);
254 ty = _mm_mul_pd(fscal,dy00);
255 tz = _mm_mul_pd(fscal,dz00);
257 /* Update vectorial force */
258 fix0 = _mm_add_pd(fix0,tx);
259 fiy0 = _mm_add_pd(fiy0,ty);
260 fiz0 = _mm_add_pd(fiz0,tz);
262 fjx0 = _mm_add_pd(fjx0,tx);
263 fjy0 = _mm_add_pd(fjy0,ty);
264 fjz0 = _mm_add_pd(fjz0,tz);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 r10 = _mm_mul_pd(rsq10,rinv10);
272 /* Compute parameters for interactions between i and j atoms */
273 qq10 = _mm_mul_pd(iq1,jq0);
275 /* Calculate table index by multiplying r with table scale and truncate to integer */
276 rt = _mm_mul_pd(r10,vftabscale);
277 vfitab = _mm_cvttpd_epi32(rt);
278 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
279 vfitab = _mm_slli_epi32(vfitab,2);
281 /* CUBIC SPLINE TABLE ELECTROSTATICS */
282 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
283 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
284 GMX_MM_TRANSPOSE2_PD(Y,F);
285 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
286 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
287 GMX_MM_TRANSPOSE2_PD(G,H);
288 Heps = _mm_mul_pd(vfeps,H);
289 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
290 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
291 velec = _mm_mul_pd(qq10,VV);
292 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
293 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_pd(velecsum,velec);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_pd(fscal,dx10);
302 ty = _mm_mul_pd(fscal,dy10);
303 tz = _mm_mul_pd(fscal,dz10);
305 /* Update vectorial force */
306 fix1 = _mm_add_pd(fix1,tx);
307 fiy1 = _mm_add_pd(fiy1,ty);
308 fiz1 = _mm_add_pd(fiz1,tz);
310 fjx0 = _mm_add_pd(fjx0,tx);
311 fjy0 = _mm_add_pd(fjy0,ty);
312 fjz0 = _mm_add_pd(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 r20 = _mm_mul_pd(rsq20,rinv20);
320 /* Compute parameters for interactions between i and j atoms */
321 qq20 = _mm_mul_pd(iq2,jq0);
323 /* Calculate table index by multiplying r with table scale and truncate to integer */
324 rt = _mm_mul_pd(r20,vftabscale);
325 vfitab = _mm_cvttpd_epi32(rt);
326 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
327 vfitab = _mm_slli_epi32(vfitab,2);
329 /* CUBIC SPLINE TABLE ELECTROSTATICS */
330 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
331 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
332 GMX_MM_TRANSPOSE2_PD(Y,F);
333 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
334 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
335 GMX_MM_TRANSPOSE2_PD(G,H);
336 Heps = _mm_mul_pd(vfeps,H);
337 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
338 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
339 velec = _mm_mul_pd(qq20,VV);
340 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
341 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm_add_pd(velecsum,velec);
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_pd(fscal,dx20);
350 ty = _mm_mul_pd(fscal,dy20);
351 tz = _mm_mul_pd(fscal,dz20);
353 /* Update vectorial force */
354 fix2 = _mm_add_pd(fix2,tx);
355 fiy2 = _mm_add_pd(fiy2,ty);
356 fiz2 = _mm_add_pd(fiz2,tz);
358 fjx0 = _mm_add_pd(fjx0,tx);
359 fjy0 = _mm_add_pd(fjy0,ty);
360 fjz0 = _mm_add_pd(fjz0,tz);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 r30 = _mm_mul_pd(rsq30,rinv30);
368 /* Compute parameters for interactions between i and j atoms */
369 qq30 = _mm_mul_pd(iq3,jq0);
371 /* Calculate table index by multiplying r with table scale and truncate to integer */
372 rt = _mm_mul_pd(r30,vftabscale);
373 vfitab = _mm_cvttpd_epi32(rt);
374 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
375 vfitab = _mm_slli_epi32(vfitab,2);
377 /* CUBIC SPLINE TABLE ELECTROSTATICS */
378 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
379 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
380 GMX_MM_TRANSPOSE2_PD(Y,F);
381 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
382 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
383 GMX_MM_TRANSPOSE2_PD(G,H);
384 Heps = _mm_mul_pd(vfeps,H);
385 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
386 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
387 velec = _mm_mul_pd(qq30,VV);
388 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
389 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm_add_pd(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_pd(fscal,dx30);
398 ty = _mm_mul_pd(fscal,dy30);
399 tz = _mm_mul_pd(fscal,dz30);
401 /* Update vectorial force */
402 fix3 = _mm_add_pd(fix3,tx);
403 fiy3 = _mm_add_pd(fiy3,ty);
404 fiz3 = _mm_add_pd(fiz3,tz);
406 fjx0 = _mm_add_pd(fjx0,tx);
407 fjy0 = _mm_add_pd(fjy0,ty);
408 fjz0 = _mm_add_pd(fjz0,tz);
410 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
412 /* Inner loop uses 164 flops */
419 j_coord_offsetA = DIM*jnrA;
421 /* load j atom coordinates */
422 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
425 /* Calculate displacement vector */
426 dx00 = _mm_sub_pd(ix0,jx0);
427 dy00 = _mm_sub_pd(iy0,jy0);
428 dz00 = _mm_sub_pd(iz0,jz0);
429 dx10 = _mm_sub_pd(ix1,jx0);
430 dy10 = _mm_sub_pd(iy1,jy0);
431 dz10 = _mm_sub_pd(iz1,jz0);
432 dx20 = _mm_sub_pd(ix2,jx0);
433 dy20 = _mm_sub_pd(iy2,jy0);
434 dz20 = _mm_sub_pd(iz2,jz0);
435 dx30 = _mm_sub_pd(ix3,jx0);
436 dy30 = _mm_sub_pd(iy3,jy0);
437 dz30 = _mm_sub_pd(iz3,jz0);
439 /* Calculate squared distance and things based on it */
440 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
441 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
442 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
443 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
445 rinv10 = gmx_mm_invsqrt_pd(rsq10);
446 rinv20 = gmx_mm_invsqrt_pd(rsq20);
447 rinv30 = gmx_mm_invsqrt_pd(rsq30);
449 rinvsq00 = gmx_mm_inv_pd(rsq00);
451 /* Load parameters for j particles */
452 jq0 = _mm_load_sd(charge+jnrA+0);
453 vdwjidx0A = 2*vdwtype[jnrA+0];
455 fjx0 = _mm_setzero_pd();
456 fjy0 = _mm_setzero_pd();
457 fjz0 = _mm_setzero_pd();
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 /* Compute parameters for interactions between i and j atoms */
464 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
466 /* LENNARD-JONES DISPERSION/REPULSION */
468 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
469 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
470 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
471 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
472 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
476 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
480 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
482 /* Calculate temporary vectorial force */
483 tx = _mm_mul_pd(fscal,dx00);
484 ty = _mm_mul_pd(fscal,dy00);
485 tz = _mm_mul_pd(fscal,dz00);
487 /* Update vectorial force */
488 fix0 = _mm_add_pd(fix0,tx);
489 fiy0 = _mm_add_pd(fiy0,ty);
490 fiz0 = _mm_add_pd(fiz0,tz);
492 fjx0 = _mm_add_pd(fjx0,tx);
493 fjy0 = _mm_add_pd(fjy0,ty);
494 fjz0 = _mm_add_pd(fjz0,tz);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r10 = _mm_mul_pd(rsq10,rinv10);
502 /* Compute parameters for interactions between i and j atoms */
503 qq10 = _mm_mul_pd(iq1,jq0);
505 /* Calculate table index by multiplying r with table scale and truncate to integer */
506 rt = _mm_mul_pd(r10,vftabscale);
507 vfitab = _mm_cvttpd_epi32(rt);
508 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
509 vfitab = _mm_slli_epi32(vfitab,2);
511 /* CUBIC SPLINE TABLE ELECTROSTATICS */
512 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
513 F = _mm_setzero_pd();
514 GMX_MM_TRANSPOSE2_PD(Y,F);
515 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
516 H = _mm_setzero_pd();
517 GMX_MM_TRANSPOSE2_PD(G,H);
518 Heps = _mm_mul_pd(vfeps,H);
519 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
520 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
521 velec = _mm_mul_pd(qq10,VV);
522 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
523 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
527 velecsum = _mm_add_pd(velecsum,velec);
531 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
533 /* Calculate temporary vectorial force */
534 tx = _mm_mul_pd(fscal,dx10);
535 ty = _mm_mul_pd(fscal,dy10);
536 tz = _mm_mul_pd(fscal,dz10);
538 /* Update vectorial force */
539 fix1 = _mm_add_pd(fix1,tx);
540 fiy1 = _mm_add_pd(fiy1,ty);
541 fiz1 = _mm_add_pd(fiz1,tz);
543 fjx0 = _mm_add_pd(fjx0,tx);
544 fjy0 = _mm_add_pd(fjy0,ty);
545 fjz0 = _mm_add_pd(fjz0,tz);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 r20 = _mm_mul_pd(rsq20,rinv20);
553 /* Compute parameters for interactions between i and j atoms */
554 qq20 = _mm_mul_pd(iq2,jq0);
556 /* Calculate table index by multiplying r with table scale and truncate to integer */
557 rt = _mm_mul_pd(r20,vftabscale);
558 vfitab = _mm_cvttpd_epi32(rt);
559 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
560 vfitab = _mm_slli_epi32(vfitab,2);
562 /* CUBIC SPLINE TABLE ELECTROSTATICS */
563 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
564 F = _mm_setzero_pd();
565 GMX_MM_TRANSPOSE2_PD(Y,F);
566 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
567 H = _mm_setzero_pd();
568 GMX_MM_TRANSPOSE2_PD(G,H);
569 Heps = _mm_mul_pd(vfeps,H);
570 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
571 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
572 velec = _mm_mul_pd(qq20,VV);
573 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
574 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
578 velecsum = _mm_add_pd(velecsum,velec);
582 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
584 /* Calculate temporary vectorial force */
585 tx = _mm_mul_pd(fscal,dx20);
586 ty = _mm_mul_pd(fscal,dy20);
587 tz = _mm_mul_pd(fscal,dz20);
589 /* Update vectorial force */
590 fix2 = _mm_add_pd(fix2,tx);
591 fiy2 = _mm_add_pd(fiy2,ty);
592 fiz2 = _mm_add_pd(fiz2,tz);
594 fjx0 = _mm_add_pd(fjx0,tx);
595 fjy0 = _mm_add_pd(fjy0,ty);
596 fjz0 = _mm_add_pd(fjz0,tz);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 r30 = _mm_mul_pd(rsq30,rinv30);
604 /* Compute parameters for interactions between i and j atoms */
605 qq30 = _mm_mul_pd(iq3,jq0);
607 /* Calculate table index by multiplying r with table scale and truncate to integer */
608 rt = _mm_mul_pd(r30,vftabscale);
609 vfitab = _mm_cvttpd_epi32(rt);
610 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
611 vfitab = _mm_slli_epi32(vfitab,2);
613 /* CUBIC SPLINE TABLE ELECTROSTATICS */
614 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
615 F = _mm_setzero_pd();
616 GMX_MM_TRANSPOSE2_PD(Y,F);
617 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
618 H = _mm_setzero_pd();
619 GMX_MM_TRANSPOSE2_PD(G,H);
620 Heps = _mm_mul_pd(vfeps,H);
621 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
622 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
623 velec = _mm_mul_pd(qq30,VV);
624 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
625 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
629 velecsum = _mm_add_pd(velecsum,velec);
633 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
635 /* Calculate temporary vectorial force */
636 tx = _mm_mul_pd(fscal,dx30);
637 ty = _mm_mul_pd(fscal,dy30);
638 tz = _mm_mul_pd(fscal,dz30);
640 /* Update vectorial force */
641 fix3 = _mm_add_pd(fix3,tx);
642 fiy3 = _mm_add_pd(fiy3,ty);
643 fiz3 = _mm_add_pd(fiz3,tz);
645 fjx0 = _mm_add_pd(fjx0,tx);
646 fjy0 = _mm_add_pd(fjy0,ty);
647 fjz0 = _mm_add_pd(fjz0,tz);
649 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
651 /* Inner loop uses 164 flops */
654 /* End of innermost loop */
656 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
657 f+i_coord_offset,fshift+i_shift_offset);
660 /* Update potential energies */
661 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
662 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
664 /* Increment number of inner iterations */
665 inneriter += j_index_end - j_index_start;
667 /* Outer loop uses 26 flops */
670 /* Increment number of outer iterations */
673 /* Update outer/inner flops */
675 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164);
678 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse4_1_double
679 * Electrostatics interaction: CubicSplineTable
680 * VdW interaction: LennardJones
681 * Geometry: Water4-Particle
682 * Calculate force/pot: Force
685 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse4_1_double
686 (t_nblist * gmx_restrict nlist,
687 rvec * gmx_restrict xx,
688 rvec * gmx_restrict ff,
689 t_forcerec * gmx_restrict fr,
690 t_mdatoms * gmx_restrict mdatoms,
691 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
692 t_nrnb * gmx_restrict nrnb)
694 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
695 * just 0 for non-waters.
696 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
697 * jnr indices corresponding to data put in the four positions in the SIMD register.
699 int i_shift_offset,i_coord_offset,outeriter,inneriter;
700 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
702 int j_coord_offsetA,j_coord_offsetB;
703 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
705 real *shiftvec,*fshift,*x,*f;
706 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
708 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
710 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
712 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
714 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
715 int vdwjidx0A,vdwjidx0B;
716 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
717 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
718 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
719 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
720 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
721 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
724 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
727 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
728 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
730 __m128i ifour = _mm_set1_epi32(4);
731 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
733 __m128d dummy_mask,cutoff_mask;
734 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
735 __m128d one = _mm_set1_pd(1.0);
736 __m128d two = _mm_set1_pd(2.0);
742 jindex = nlist->jindex;
744 shiftidx = nlist->shift;
746 shiftvec = fr->shift_vec[0];
747 fshift = fr->fshift[0];
748 facel = _mm_set1_pd(fr->epsfac);
749 charge = mdatoms->chargeA;
750 nvdwtype = fr->ntype;
752 vdwtype = mdatoms->typeA;
754 vftab = kernel_data->table_elec->data;
755 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
757 /* Setup water-specific parameters */
758 inr = nlist->iinr[0];
759 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
760 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
761 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
762 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
764 /* Avoid stupid compiler warnings */
772 /* Start outer loop over neighborlists */
773 for(iidx=0; iidx<nri; iidx++)
775 /* Load shift vector for this list */
776 i_shift_offset = DIM*shiftidx[iidx];
778 /* Load limits for loop over neighbors */
779 j_index_start = jindex[iidx];
780 j_index_end = jindex[iidx+1];
782 /* Get outer coordinate index */
784 i_coord_offset = DIM*inr;
786 /* Load i particle coords and add shift vector */
787 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
788 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
790 fix0 = _mm_setzero_pd();
791 fiy0 = _mm_setzero_pd();
792 fiz0 = _mm_setzero_pd();
793 fix1 = _mm_setzero_pd();
794 fiy1 = _mm_setzero_pd();
795 fiz1 = _mm_setzero_pd();
796 fix2 = _mm_setzero_pd();
797 fiy2 = _mm_setzero_pd();
798 fiz2 = _mm_setzero_pd();
799 fix3 = _mm_setzero_pd();
800 fiy3 = _mm_setzero_pd();
801 fiz3 = _mm_setzero_pd();
803 /* Start inner kernel loop */
804 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
807 /* Get j neighbor index, and coordinate index */
810 j_coord_offsetA = DIM*jnrA;
811 j_coord_offsetB = DIM*jnrB;
813 /* load j atom coordinates */
814 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
817 /* Calculate displacement vector */
818 dx00 = _mm_sub_pd(ix0,jx0);
819 dy00 = _mm_sub_pd(iy0,jy0);
820 dz00 = _mm_sub_pd(iz0,jz0);
821 dx10 = _mm_sub_pd(ix1,jx0);
822 dy10 = _mm_sub_pd(iy1,jy0);
823 dz10 = _mm_sub_pd(iz1,jz0);
824 dx20 = _mm_sub_pd(ix2,jx0);
825 dy20 = _mm_sub_pd(iy2,jy0);
826 dz20 = _mm_sub_pd(iz2,jz0);
827 dx30 = _mm_sub_pd(ix3,jx0);
828 dy30 = _mm_sub_pd(iy3,jy0);
829 dz30 = _mm_sub_pd(iz3,jz0);
831 /* Calculate squared distance and things based on it */
832 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
833 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
834 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
835 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
837 rinv10 = gmx_mm_invsqrt_pd(rsq10);
838 rinv20 = gmx_mm_invsqrt_pd(rsq20);
839 rinv30 = gmx_mm_invsqrt_pd(rsq30);
841 rinvsq00 = gmx_mm_inv_pd(rsq00);
843 /* Load parameters for j particles */
844 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
845 vdwjidx0A = 2*vdwtype[jnrA+0];
846 vdwjidx0B = 2*vdwtype[jnrB+0];
848 fjx0 = _mm_setzero_pd();
849 fjy0 = _mm_setzero_pd();
850 fjz0 = _mm_setzero_pd();
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 /* Compute parameters for interactions between i and j atoms */
857 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
858 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
860 /* LENNARD-JONES DISPERSION/REPULSION */
862 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
863 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
867 /* Calculate temporary vectorial force */
868 tx = _mm_mul_pd(fscal,dx00);
869 ty = _mm_mul_pd(fscal,dy00);
870 tz = _mm_mul_pd(fscal,dz00);
872 /* Update vectorial force */
873 fix0 = _mm_add_pd(fix0,tx);
874 fiy0 = _mm_add_pd(fiy0,ty);
875 fiz0 = _mm_add_pd(fiz0,tz);
877 fjx0 = _mm_add_pd(fjx0,tx);
878 fjy0 = _mm_add_pd(fjy0,ty);
879 fjz0 = _mm_add_pd(fjz0,tz);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 r10 = _mm_mul_pd(rsq10,rinv10);
887 /* Compute parameters for interactions between i and j atoms */
888 qq10 = _mm_mul_pd(iq1,jq0);
890 /* Calculate table index by multiplying r with table scale and truncate to integer */
891 rt = _mm_mul_pd(r10,vftabscale);
892 vfitab = _mm_cvttpd_epi32(rt);
893 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
894 vfitab = _mm_slli_epi32(vfitab,2);
896 /* CUBIC SPLINE TABLE ELECTROSTATICS */
897 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
898 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
899 GMX_MM_TRANSPOSE2_PD(Y,F);
900 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
901 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
902 GMX_MM_TRANSPOSE2_PD(G,H);
903 Heps = _mm_mul_pd(vfeps,H);
904 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
905 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
906 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
910 /* Calculate temporary vectorial force */
911 tx = _mm_mul_pd(fscal,dx10);
912 ty = _mm_mul_pd(fscal,dy10);
913 tz = _mm_mul_pd(fscal,dz10);
915 /* Update vectorial force */
916 fix1 = _mm_add_pd(fix1,tx);
917 fiy1 = _mm_add_pd(fiy1,ty);
918 fiz1 = _mm_add_pd(fiz1,tz);
920 fjx0 = _mm_add_pd(fjx0,tx);
921 fjy0 = _mm_add_pd(fjy0,ty);
922 fjz0 = _mm_add_pd(fjz0,tz);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 r20 = _mm_mul_pd(rsq20,rinv20);
930 /* Compute parameters for interactions between i and j atoms */
931 qq20 = _mm_mul_pd(iq2,jq0);
933 /* Calculate table index by multiplying r with table scale and truncate to integer */
934 rt = _mm_mul_pd(r20,vftabscale);
935 vfitab = _mm_cvttpd_epi32(rt);
936 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
937 vfitab = _mm_slli_epi32(vfitab,2);
939 /* CUBIC SPLINE TABLE ELECTROSTATICS */
940 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
941 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
942 GMX_MM_TRANSPOSE2_PD(Y,F);
943 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
944 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
945 GMX_MM_TRANSPOSE2_PD(G,H);
946 Heps = _mm_mul_pd(vfeps,H);
947 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
948 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
949 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
953 /* Calculate temporary vectorial force */
954 tx = _mm_mul_pd(fscal,dx20);
955 ty = _mm_mul_pd(fscal,dy20);
956 tz = _mm_mul_pd(fscal,dz20);
958 /* Update vectorial force */
959 fix2 = _mm_add_pd(fix2,tx);
960 fiy2 = _mm_add_pd(fiy2,ty);
961 fiz2 = _mm_add_pd(fiz2,tz);
963 fjx0 = _mm_add_pd(fjx0,tx);
964 fjy0 = _mm_add_pd(fjy0,ty);
965 fjz0 = _mm_add_pd(fjz0,tz);
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 r30 = _mm_mul_pd(rsq30,rinv30);
973 /* Compute parameters for interactions between i and j atoms */
974 qq30 = _mm_mul_pd(iq3,jq0);
976 /* Calculate table index by multiplying r with table scale and truncate to integer */
977 rt = _mm_mul_pd(r30,vftabscale);
978 vfitab = _mm_cvttpd_epi32(rt);
979 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
980 vfitab = _mm_slli_epi32(vfitab,2);
982 /* CUBIC SPLINE TABLE ELECTROSTATICS */
983 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
984 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
985 GMX_MM_TRANSPOSE2_PD(Y,F);
986 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
987 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
988 GMX_MM_TRANSPOSE2_PD(G,H);
989 Heps = _mm_mul_pd(vfeps,H);
990 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
991 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
992 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
996 /* Calculate temporary vectorial force */
997 tx = _mm_mul_pd(fscal,dx30);
998 ty = _mm_mul_pd(fscal,dy30);
999 tz = _mm_mul_pd(fscal,dz30);
1001 /* Update vectorial force */
1002 fix3 = _mm_add_pd(fix3,tx);
1003 fiy3 = _mm_add_pd(fiy3,ty);
1004 fiz3 = _mm_add_pd(fiz3,tz);
1006 fjx0 = _mm_add_pd(fjx0,tx);
1007 fjy0 = _mm_add_pd(fjy0,ty);
1008 fjz0 = _mm_add_pd(fjz0,tz);
1010 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1012 /* Inner loop uses 147 flops */
1015 if(jidx<j_index_end)
1019 j_coord_offsetA = DIM*jnrA;
1021 /* load j atom coordinates */
1022 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1025 /* Calculate displacement vector */
1026 dx00 = _mm_sub_pd(ix0,jx0);
1027 dy00 = _mm_sub_pd(iy0,jy0);
1028 dz00 = _mm_sub_pd(iz0,jz0);
1029 dx10 = _mm_sub_pd(ix1,jx0);
1030 dy10 = _mm_sub_pd(iy1,jy0);
1031 dz10 = _mm_sub_pd(iz1,jz0);
1032 dx20 = _mm_sub_pd(ix2,jx0);
1033 dy20 = _mm_sub_pd(iy2,jy0);
1034 dz20 = _mm_sub_pd(iz2,jz0);
1035 dx30 = _mm_sub_pd(ix3,jx0);
1036 dy30 = _mm_sub_pd(iy3,jy0);
1037 dz30 = _mm_sub_pd(iz3,jz0);
1039 /* Calculate squared distance and things based on it */
1040 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1041 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1042 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1043 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1045 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1046 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1047 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1049 rinvsq00 = gmx_mm_inv_pd(rsq00);
1051 /* Load parameters for j particles */
1052 jq0 = _mm_load_sd(charge+jnrA+0);
1053 vdwjidx0A = 2*vdwtype[jnrA+0];
1055 fjx0 = _mm_setzero_pd();
1056 fjy0 = _mm_setzero_pd();
1057 fjz0 = _mm_setzero_pd();
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 /* Compute parameters for interactions between i and j atoms */
1064 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1066 /* LENNARD-JONES DISPERSION/REPULSION */
1068 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1069 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1073 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1075 /* Calculate temporary vectorial force */
1076 tx = _mm_mul_pd(fscal,dx00);
1077 ty = _mm_mul_pd(fscal,dy00);
1078 tz = _mm_mul_pd(fscal,dz00);
1080 /* Update vectorial force */
1081 fix0 = _mm_add_pd(fix0,tx);
1082 fiy0 = _mm_add_pd(fiy0,ty);
1083 fiz0 = _mm_add_pd(fiz0,tz);
1085 fjx0 = _mm_add_pd(fjx0,tx);
1086 fjy0 = _mm_add_pd(fjy0,ty);
1087 fjz0 = _mm_add_pd(fjz0,tz);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 r10 = _mm_mul_pd(rsq10,rinv10);
1095 /* Compute parameters for interactions between i and j atoms */
1096 qq10 = _mm_mul_pd(iq1,jq0);
1098 /* Calculate table index by multiplying r with table scale and truncate to integer */
1099 rt = _mm_mul_pd(r10,vftabscale);
1100 vfitab = _mm_cvttpd_epi32(rt);
1101 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1102 vfitab = _mm_slli_epi32(vfitab,2);
1104 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1105 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1106 F = _mm_setzero_pd();
1107 GMX_MM_TRANSPOSE2_PD(Y,F);
1108 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1109 H = _mm_setzero_pd();
1110 GMX_MM_TRANSPOSE2_PD(G,H);
1111 Heps = _mm_mul_pd(vfeps,H);
1112 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1113 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1114 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1118 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1120 /* Calculate temporary vectorial force */
1121 tx = _mm_mul_pd(fscal,dx10);
1122 ty = _mm_mul_pd(fscal,dy10);
1123 tz = _mm_mul_pd(fscal,dz10);
1125 /* Update vectorial force */
1126 fix1 = _mm_add_pd(fix1,tx);
1127 fiy1 = _mm_add_pd(fiy1,ty);
1128 fiz1 = _mm_add_pd(fiz1,tz);
1130 fjx0 = _mm_add_pd(fjx0,tx);
1131 fjy0 = _mm_add_pd(fjy0,ty);
1132 fjz0 = _mm_add_pd(fjz0,tz);
1134 /**************************
1135 * CALCULATE INTERACTIONS *
1136 **************************/
1138 r20 = _mm_mul_pd(rsq20,rinv20);
1140 /* Compute parameters for interactions between i and j atoms */
1141 qq20 = _mm_mul_pd(iq2,jq0);
1143 /* Calculate table index by multiplying r with table scale and truncate to integer */
1144 rt = _mm_mul_pd(r20,vftabscale);
1145 vfitab = _mm_cvttpd_epi32(rt);
1146 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1147 vfitab = _mm_slli_epi32(vfitab,2);
1149 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1150 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1151 F = _mm_setzero_pd();
1152 GMX_MM_TRANSPOSE2_PD(Y,F);
1153 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1154 H = _mm_setzero_pd();
1155 GMX_MM_TRANSPOSE2_PD(G,H);
1156 Heps = _mm_mul_pd(vfeps,H);
1157 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1158 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1159 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1163 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1165 /* Calculate temporary vectorial force */
1166 tx = _mm_mul_pd(fscal,dx20);
1167 ty = _mm_mul_pd(fscal,dy20);
1168 tz = _mm_mul_pd(fscal,dz20);
1170 /* Update vectorial force */
1171 fix2 = _mm_add_pd(fix2,tx);
1172 fiy2 = _mm_add_pd(fiy2,ty);
1173 fiz2 = _mm_add_pd(fiz2,tz);
1175 fjx0 = _mm_add_pd(fjx0,tx);
1176 fjy0 = _mm_add_pd(fjy0,ty);
1177 fjz0 = _mm_add_pd(fjz0,tz);
1179 /**************************
1180 * CALCULATE INTERACTIONS *
1181 **************************/
1183 r30 = _mm_mul_pd(rsq30,rinv30);
1185 /* Compute parameters for interactions between i and j atoms */
1186 qq30 = _mm_mul_pd(iq3,jq0);
1188 /* Calculate table index by multiplying r with table scale and truncate to integer */
1189 rt = _mm_mul_pd(r30,vftabscale);
1190 vfitab = _mm_cvttpd_epi32(rt);
1191 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1192 vfitab = _mm_slli_epi32(vfitab,2);
1194 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1195 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1196 F = _mm_setzero_pd();
1197 GMX_MM_TRANSPOSE2_PD(Y,F);
1198 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1199 H = _mm_setzero_pd();
1200 GMX_MM_TRANSPOSE2_PD(G,H);
1201 Heps = _mm_mul_pd(vfeps,H);
1202 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1203 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1204 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1208 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1210 /* Calculate temporary vectorial force */
1211 tx = _mm_mul_pd(fscal,dx30);
1212 ty = _mm_mul_pd(fscal,dy30);
1213 tz = _mm_mul_pd(fscal,dz30);
1215 /* Update vectorial force */
1216 fix3 = _mm_add_pd(fix3,tx);
1217 fiy3 = _mm_add_pd(fiy3,ty);
1218 fiz3 = _mm_add_pd(fiz3,tz);
1220 fjx0 = _mm_add_pd(fjx0,tx);
1221 fjy0 = _mm_add_pd(fjy0,ty);
1222 fjz0 = _mm_add_pd(fjz0,tz);
1224 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1226 /* Inner loop uses 147 flops */
1229 /* End of innermost loop */
1231 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1232 f+i_coord_offset,fshift+i_shift_offset);
1234 /* Increment number of inner iterations */
1235 inneriter += j_index_end - j_index_start;
1237 /* Outer loop uses 24 flops */
1240 /* Increment number of outer iterations */
1243 /* Update outer/inner flops */
1245 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);