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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_GeomP1P1_VF_sse4_1_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_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;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m128d dummy_mask,cutoff_mask;
100 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
101 __m128d one = _mm_set1_pd(1.0);
102 __m128d two = _mm_set1_pd(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_pd(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 vftab = kernel_data->table_elec->data;
121 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
123 /* Avoid stupid compiler warnings */
131 /* Start outer loop over neighborlists */
132 for(iidx=0; iidx<nri; iidx++)
134 /* Load shift vector for this list */
135 i_shift_offset = DIM*shiftidx[iidx];
137 /* Load limits for loop over neighbors */
138 j_index_start = jindex[iidx];
139 j_index_end = jindex[iidx+1];
141 /* Get outer coordinate index */
143 i_coord_offset = DIM*inr;
145 /* Load i particle coords and add shift vector */
146 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
148 fix0 = _mm_setzero_pd();
149 fiy0 = _mm_setzero_pd();
150 fiz0 = _mm_setzero_pd();
152 /* Load parameters for i particles */
153 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
154 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
156 /* Reset potential sums */
157 velecsum = _mm_setzero_pd();
158 vvdwsum = _mm_setzero_pd();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
164 /* Get j neighbor index, and coordinate index */
167 j_coord_offsetA = DIM*jnrA;
168 j_coord_offsetB = DIM*jnrB;
170 /* load j atom coordinates */
171 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
174 /* Calculate displacement vector */
175 dx00 = _mm_sub_pd(ix0,jx0);
176 dy00 = _mm_sub_pd(iy0,jy0);
177 dz00 = _mm_sub_pd(iz0,jz0);
179 /* Calculate squared distance and things based on it */
180 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
182 rinv00 = gmx_mm_invsqrt_pd(rsq00);
184 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
186 /* Load parameters for j particles */
187 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
188 vdwjidx0A = 2*vdwtype[jnrA+0];
189 vdwjidx0B = 2*vdwtype[jnrB+0];
191 /**************************
192 * CALCULATE INTERACTIONS *
193 **************************/
195 r00 = _mm_mul_pd(rsq00,rinv00);
197 /* Compute parameters for interactions between i and j atoms */
198 qq00 = _mm_mul_pd(iq0,jq0);
199 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
200 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
202 /* Calculate table index by multiplying r with table scale and truncate to integer */
203 rt = _mm_mul_pd(r00,vftabscale);
204 vfitab = _mm_cvttpd_epi32(rt);
205 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
206 vfitab = _mm_slli_epi32(vfitab,2);
208 /* CUBIC SPLINE TABLE ELECTROSTATICS */
209 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
210 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
211 GMX_MM_TRANSPOSE2_PD(Y,F);
212 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
213 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
214 GMX_MM_TRANSPOSE2_PD(G,H);
215 Heps = _mm_mul_pd(vfeps,H);
216 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
217 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
218 velec = _mm_mul_pd(qq00,VV);
219 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
220 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
222 /* LENNARD-JONES DISPERSION/REPULSION */
224 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
225 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
226 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
227 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
228 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
230 /* Update potential sum for this i atom from the interaction with this j atom. */
231 velecsum = _mm_add_pd(velecsum,velec);
232 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
234 fscal = _mm_add_pd(felec,fvdw);
236 /* Calculate temporary vectorial force */
237 tx = _mm_mul_pd(fscal,dx00);
238 ty = _mm_mul_pd(fscal,dy00);
239 tz = _mm_mul_pd(fscal,dz00);
241 /* Update vectorial force */
242 fix0 = _mm_add_pd(fix0,tx);
243 fiy0 = _mm_add_pd(fiy0,ty);
244 fiz0 = _mm_add_pd(fiz0,tz);
246 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
248 /* Inner loop uses 56 flops */
255 j_coord_offsetA = DIM*jnrA;
257 /* load j atom coordinates */
258 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
261 /* Calculate displacement vector */
262 dx00 = _mm_sub_pd(ix0,jx0);
263 dy00 = _mm_sub_pd(iy0,jy0);
264 dz00 = _mm_sub_pd(iz0,jz0);
266 /* Calculate squared distance and things based on it */
267 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
269 rinv00 = gmx_mm_invsqrt_pd(rsq00);
271 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
273 /* Load parameters for j particles */
274 jq0 = _mm_load_sd(charge+jnrA+0);
275 vdwjidx0A = 2*vdwtype[jnrA+0];
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 r00 = _mm_mul_pd(rsq00,rinv00);
283 /* Compute parameters for interactions between i and j atoms */
284 qq00 = _mm_mul_pd(iq0,jq0);
285 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
287 /* Calculate table index by multiplying r with table scale and truncate to integer */
288 rt = _mm_mul_pd(r00,vftabscale);
289 vfitab = _mm_cvttpd_epi32(rt);
290 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
291 vfitab = _mm_slli_epi32(vfitab,2);
293 /* CUBIC SPLINE TABLE ELECTROSTATICS */
294 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
295 F = _mm_setzero_pd();
296 GMX_MM_TRANSPOSE2_PD(Y,F);
297 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
298 H = _mm_setzero_pd();
299 GMX_MM_TRANSPOSE2_PD(G,H);
300 Heps = _mm_mul_pd(vfeps,H);
301 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
302 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
303 velec = _mm_mul_pd(qq00,VV);
304 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
305 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
307 /* LENNARD-JONES DISPERSION/REPULSION */
309 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
310 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
311 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
312 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
313 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
317 velecsum = _mm_add_pd(velecsum,velec);
318 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
319 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
321 fscal = _mm_add_pd(felec,fvdw);
323 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
325 /* Calculate temporary vectorial force */
326 tx = _mm_mul_pd(fscal,dx00);
327 ty = _mm_mul_pd(fscal,dy00);
328 tz = _mm_mul_pd(fscal,dz00);
330 /* Update vectorial force */
331 fix0 = _mm_add_pd(fix0,tx);
332 fiy0 = _mm_add_pd(fiy0,ty);
333 fiz0 = _mm_add_pd(fiz0,tz);
335 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
337 /* Inner loop uses 56 flops */
340 /* End of innermost loop */
342 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
343 f+i_coord_offset,fshift+i_shift_offset);
346 /* Update potential energies */
347 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
348 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
350 /* Increment number of inner iterations */
351 inneriter += j_index_end - j_index_start;
353 /* Outer loop uses 9 flops */
356 /* Increment number of outer iterations */
359 /* Update outer/inner flops */
361 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*56);
364 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_double
365 * Electrostatics interaction: CubicSplineTable
366 * VdW interaction: LennardJones
367 * Geometry: Particle-Particle
368 * Calculate force/pot: Force
371 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_double
372 (t_nblist * gmx_restrict nlist,
373 rvec * gmx_restrict xx,
374 rvec * gmx_restrict ff,
375 t_forcerec * gmx_restrict fr,
376 t_mdatoms * gmx_restrict mdatoms,
377 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
378 t_nrnb * gmx_restrict nrnb)
380 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
381 * just 0 for non-waters.
382 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
383 * jnr indices corresponding to data put in the four positions in the SIMD register.
385 int i_shift_offset,i_coord_offset,outeriter,inneriter;
386 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
388 int j_coord_offsetA,j_coord_offsetB;
389 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
391 real *shiftvec,*fshift,*x,*f;
392 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
394 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
395 int vdwjidx0A,vdwjidx0B;
396 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
397 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
398 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
401 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
404 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
405 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
407 __m128i ifour = _mm_set1_epi32(4);
408 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
410 __m128d dummy_mask,cutoff_mask;
411 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
412 __m128d one = _mm_set1_pd(1.0);
413 __m128d two = _mm_set1_pd(2.0);
419 jindex = nlist->jindex;
421 shiftidx = nlist->shift;
423 shiftvec = fr->shift_vec[0];
424 fshift = fr->fshift[0];
425 facel = _mm_set1_pd(fr->epsfac);
426 charge = mdatoms->chargeA;
427 nvdwtype = fr->ntype;
429 vdwtype = mdatoms->typeA;
431 vftab = kernel_data->table_elec->data;
432 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
434 /* Avoid stupid compiler warnings */
442 /* Start outer loop over neighborlists */
443 for(iidx=0; iidx<nri; iidx++)
445 /* Load shift vector for this list */
446 i_shift_offset = DIM*shiftidx[iidx];
448 /* Load limits for loop over neighbors */
449 j_index_start = jindex[iidx];
450 j_index_end = jindex[iidx+1];
452 /* Get outer coordinate index */
454 i_coord_offset = DIM*inr;
456 /* Load i particle coords and add shift vector */
457 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
459 fix0 = _mm_setzero_pd();
460 fiy0 = _mm_setzero_pd();
461 fiz0 = _mm_setzero_pd();
463 /* Load parameters for i particles */
464 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
465 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
467 /* Start inner kernel loop */
468 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
471 /* Get j neighbor index, and coordinate index */
474 j_coord_offsetA = DIM*jnrA;
475 j_coord_offsetB = DIM*jnrB;
477 /* load j atom coordinates */
478 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
481 /* Calculate displacement vector */
482 dx00 = _mm_sub_pd(ix0,jx0);
483 dy00 = _mm_sub_pd(iy0,jy0);
484 dz00 = _mm_sub_pd(iz0,jz0);
486 /* Calculate squared distance and things based on it */
487 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
489 rinv00 = gmx_mm_invsqrt_pd(rsq00);
491 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
493 /* Load parameters for j particles */
494 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
495 vdwjidx0A = 2*vdwtype[jnrA+0];
496 vdwjidx0B = 2*vdwtype[jnrB+0];
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 r00 = _mm_mul_pd(rsq00,rinv00);
504 /* Compute parameters for interactions between i and j atoms */
505 qq00 = _mm_mul_pd(iq0,jq0);
506 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
507 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
509 /* Calculate table index by multiplying r with table scale and truncate to integer */
510 rt = _mm_mul_pd(r00,vftabscale);
511 vfitab = _mm_cvttpd_epi32(rt);
512 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
513 vfitab = _mm_slli_epi32(vfitab,2);
515 /* CUBIC SPLINE TABLE ELECTROSTATICS */
516 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
517 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
518 GMX_MM_TRANSPOSE2_PD(Y,F);
519 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
520 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
521 GMX_MM_TRANSPOSE2_PD(G,H);
522 Heps = _mm_mul_pd(vfeps,H);
523 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
524 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
525 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
527 /* LENNARD-JONES DISPERSION/REPULSION */
529 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
530 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
532 fscal = _mm_add_pd(felec,fvdw);
534 /* Calculate temporary vectorial force */
535 tx = _mm_mul_pd(fscal,dx00);
536 ty = _mm_mul_pd(fscal,dy00);
537 tz = _mm_mul_pd(fscal,dz00);
539 /* Update vectorial force */
540 fix0 = _mm_add_pd(fix0,tx);
541 fiy0 = _mm_add_pd(fiy0,ty);
542 fiz0 = _mm_add_pd(fiz0,tz);
544 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
546 /* Inner loop uses 47 flops */
553 j_coord_offsetA = DIM*jnrA;
555 /* load j atom coordinates */
556 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
559 /* Calculate displacement vector */
560 dx00 = _mm_sub_pd(ix0,jx0);
561 dy00 = _mm_sub_pd(iy0,jy0);
562 dz00 = _mm_sub_pd(iz0,jz0);
564 /* Calculate squared distance and things based on it */
565 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
567 rinv00 = gmx_mm_invsqrt_pd(rsq00);
569 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
571 /* Load parameters for j particles */
572 jq0 = _mm_load_sd(charge+jnrA+0);
573 vdwjidx0A = 2*vdwtype[jnrA+0];
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 r00 = _mm_mul_pd(rsq00,rinv00);
581 /* Compute parameters for interactions between i and j atoms */
582 qq00 = _mm_mul_pd(iq0,jq0);
583 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
585 /* Calculate table index by multiplying r with table scale and truncate to integer */
586 rt = _mm_mul_pd(r00,vftabscale);
587 vfitab = _mm_cvttpd_epi32(rt);
588 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
589 vfitab = _mm_slli_epi32(vfitab,2);
591 /* CUBIC SPLINE TABLE ELECTROSTATICS */
592 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
593 F = _mm_setzero_pd();
594 GMX_MM_TRANSPOSE2_PD(Y,F);
595 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
596 H = _mm_setzero_pd();
597 GMX_MM_TRANSPOSE2_PD(G,H);
598 Heps = _mm_mul_pd(vfeps,H);
599 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
600 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
601 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
603 /* LENNARD-JONES DISPERSION/REPULSION */
605 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
606 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
608 fscal = _mm_add_pd(felec,fvdw);
610 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
612 /* Calculate temporary vectorial force */
613 tx = _mm_mul_pd(fscal,dx00);
614 ty = _mm_mul_pd(fscal,dy00);
615 tz = _mm_mul_pd(fscal,dz00);
617 /* Update vectorial force */
618 fix0 = _mm_add_pd(fix0,tx);
619 fiy0 = _mm_add_pd(fiy0,ty);
620 fiz0 = _mm_add_pd(fiz0,tz);
622 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
624 /* Inner loop uses 47 flops */
627 /* End of innermost loop */
629 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
630 f+i_coord_offset,fshift+i_shift_offset);
632 /* Increment number of inner iterations */
633 inneriter += j_index_end - j_index_start;
635 /* Outer loop uses 7 flops */
638 /* Increment number of outer iterations */
641 /* Update outer/inner flops */
643 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*47);