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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_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;
82 int vdwjidx0A,vdwjidx0B;
83 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
84 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
88 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
91 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
92 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
94 __m128i ifour = _mm_set1_epi32(4);
95 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
97 __m128d dummy_mask,cutoff_mask;
98 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
99 __m128d one = _mm_set1_pd(1.0);
100 __m128d two = _mm_set1_pd(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm_set1_pd(fr->epsfac);
113 charge = mdatoms->chargeA;
114 krf = _mm_set1_pd(fr->ic->k_rf);
115 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
116 crf = _mm_set1_pd(fr->ic->c_rf);
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 vftab = kernel_data->table_vdw->data;
122 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = _mm_set1_pd(rcutoff_scalar);
127 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
129 /* Avoid stupid compiler warnings */
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm_setzero_pd();
155 fiy0 = _mm_setzero_pd();
156 fiz0 = _mm_setzero_pd();
158 /* Load parameters for i particles */
159 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
160 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
162 /* Reset potential sums */
163 velecsum = _mm_setzero_pd();
164 vvdwsum = _mm_setzero_pd();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
170 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
176 /* load j atom coordinates */
177 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
180 /* Calculate displacement vector */
181 dx00 = _mm_sub_pd(ix0,jx0);
182 dy00 = _mm_sub_pd(iy0,jy0);
183 dz00 = _mm_sub_pd(iz0,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
188 rinv00 = gmx_mm_invsqrt_pd(rsq00);
190 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
192 /* Load parameters for j particles */
193 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
194 vdwjidx0A = 2*vdwtype[jnrA+0];
195 vdwjidx0B = 2*vdwtype[jnrB+0];
197 /**************************
198 * CALCULATE INTERACTIONS *
199 **************************/
201 if (gmx_mm_any_lt(rsq00,rcutoff2))
204 r00 = _mm_mul_pd(rsq00,rinv00);
206 /* Compute parameters for interactions between i and j atoms */
207 qq00 = _mm_mul_pd(iq0,jq0);
208 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
209 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
211 /* Calculate table index by multiplying r with table scale and truncate to integer */
212 rt = _mm_mul_pd(r00,vftabscale);
213 vfitab = _mm_cvttpd_epi32(rt);
215 vfeps = _mm_frcz_pd(rt);
217 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
219 twovfeps = _mm_add_pd(vfeps,vfeps);
220 vfitab = _mm_slli_epi32(vfitab,3);
222 /* REACTION-FIELD ELECTROSTATICS */
223 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
224 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
226 /* CUBIC SPLINE TABLE DISPERSION */
227 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
228 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
229 GMX_MM_TRANSPOSE2_PD(Y,F);
230 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
231 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
232 GMX_MM_TRANSPOSE2_PD(G,H);
233 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
234 VV = _mm_macc_pd(vfeps,Fp,Y);
235 vvdw6 = _mm_mul_pd(c6_00,VV);
236 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
237 fvdw6 = _mm_mul_pd(c6_00,FF);
239 /* CUBIC SPLINE TABLE REPULSION */
240 vfitab = _mm_add_epi32(vfitab,ifour);
241 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
242 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
243 GMX_MM_TRANSPOSE2_PD(Y,F);
244 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
245 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
246 GMX_MM_TRANSPOSE2_PD(G,H);
247 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
248 VV = _mm_macc_pd(vfeps,Fp,Y);
249 vvdw12 = _mm_mul_pd(c12_00,VV);
250 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
251 fvdw12 = _mm_mul_pd(c12_00,FF);
252 vvdw = _mm_add_pd(vvdw12,vvdw6);
253 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
255 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
257 /* Update potential sum for this i atom from the interaction with this j atom. */
258 velec = _mm_and_pd(velec,cutoff_mask);
259 velecsum = _mm_add_pd(velecsum,velec);
260 vvdw = _mm_and_pd(vvdw,cutoff_mask);
261 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
263 fscal = _mm_add_pd(felec,fvdw);
265 fscal = _mm_and_pd(fscal,cutoff_mask);
267 /* Update vectorial force */
268 fix0 = _mm_macc_pd(dx00,fscal,fix0);
269 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
270 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
272 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
273 _mm_mul_pd(dx00,fscal),
274 _mm_mul_pd(dy00,fscal),
275 _mm_mul_pd(dz00,fscal));
279 /* Inner loop uses 75 flops */
286 j_coord_offsetA = DIM*jnrA;
288 /* load j atom coordinates */
289 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
292 /* Calculate displacement vector */
293 dx00 = _mm_sub_pd(ix0,jx0);
294 dy00 = _mm_sub_pd(iy0,jy0);
295 dz00 = _mm_sub_pd(iz0,jz0);
297 /* Calculate squared distance and things based on it */
298 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
300 rinv00 = gmx_mm_invsqrt_pd(rsq00);
302 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
304 /* Load parameters for j particles */
305 jq0 = _mm_load_sd(charge+jnrA+0);
306 vdwjidx0A = 2*vdwtype[jnrA+0];
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 if (gmx_mm_any_lt(rsq00,rcutoff2))
315 r00 = _mm_mul_pd(rsq00,rinv00);
317 /* Compute parameters for interactions between i and j atoms */
318 qq00 = _mm_mul_pd(iq0,jq0);
319 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
321 /* Calculate table index by multiplying r with table scale and truncate to integer */
322 rt = _mm_mul_pd(r00,vftabscale);
323 vfitab = _mm_cvttpd_epi32(rt);
325 vfeps = _mm_frcz_pd(rt);
327 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
329 twovfeps = _mm_add_pd(vfeps,vfeps);
330 vfitab = _mm_slli_epi32(vfitab,3);
332 /* REACTION-FIELD ELECTROSTATICS */
333 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
334 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
336 /* CUBIC SPLINE TABLE DISPERSION */
337 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
338 F = _mm_setzero_pd();
339 GMX_MM_TRANSPOSE2_PD(Y,F);
340 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
341 H = _mm_setzero_pd();
342 GMX_MM_TRANSPOSE2_PD(G,H);
343 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
344 VV = _mm_macc_pd(vfeps,Fp,Y);
345 vvdw6 = _mm_mul_pd(c6_00,VV);
346 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
347 fvdw6 = _mm_mul_pd(c6_00,FF);
349 /* CUBIC SPLINE TABLE REPULSION */
350 vfitab = _mm_add_epi32(vfitab,ifour);
351 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
352 F = _mm_setzero_pd();
353 GMX_MM_TRANSPOSE2_PD(Y,F);
354 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
355 H = _mm_setzero_pd();
356 GMX_MM_TRANSPOSE2_PD(G,H);
357 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
358 VV = _mm_macc_pd(vfeps,Fp,Y);
359 vvdw12 = _mm_mul_pd(c12_00,VV);
360 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
361 fvdw12 = _mm_mul_pd(c12_00,FF);
362 vvdw = _mm_add_pd(vvdw12,vvdw6);
363 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
365 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_and_pd(velec,cutoff_mask);
369 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
370 velecsum = _mm_add_pd(velecsum,velec);
371 vvdw = _mm_and_pd(vvdw,cutoff_mask);
372 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
373 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
375 fscal = _mm_add_pd(felec,fvdw);
377 fscal = _mm_and_pd(fscal,cutoff_mask);
379 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
381 /* Update vectorial force */
382 fix0 = _mm_macc_pd(dx00,fscal,fix0);
383 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
384 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
386 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
387 _mm_mul_pd(dx00,fscal),
388 _mm_mul_pd(dy00,fscal),
389 _mm_mul_pd(dz00,fscal));
393 /* Inner loop uses 75 flops */
396 /* End of innermost loop */
398 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
399 f+i_coord_offset,fshift+i_shift_offset);
402 /* Update potential energies */
403 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
404 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
406 /* Increment number of inner iterations */
407 inneriter += j_index_end - j_index_start;
409 /* Outer loop uses 9 flops */
412 /* Increment number of outer iterations */
415 /* Update outer/inner flops */
417 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*75);
420 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_double
421 * Electrostatics interaction: ReactionField
422 * VdW interaction: CubicSplineTable
423 * Geometry: Particle-Particle
424 * Calculate force/pot: Force
427 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_double
428 (t_nblist * gmx_restrict nlist,
429 rvec * gmx_restrict xx,
430 rvec * gmx_restrict ff,
431 t_forcerec * gmx_restrict fr,
432 t_mdatoms * gmx_restrict mdatoms,
433 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
434 t_nrnb * gmx_restrict nrnb)
436 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
437 * just 0 for non-waters.
438 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
439 * jnr indices corresponding to data put in the four positions in the SIMD register.
441 int i_shift_offset,i_coord_offset,outeriter,inneriter;
442 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
444 int j_coord_offsetA,j_coord_offsetB;
445 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
447 real *shiftvec,*fshift,*x,*f;
448 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
450 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
451 int vdwjidx0A,vdwjidx0B;
452 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
453 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
454 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
457 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
460 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
461 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
463 __m128i ifour = _mm_set1_epi32(4);
464 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
466 __m128d dummy_mask,cutoff_mask;
467 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
468 __m128d one = _mm_set1_pd(1.0);
469 __m128d two = _mm_set1_pd(2.0);
475 jindex = nlist->jindex;
477 shiftidx = nlist->shift;
479 shiftvec = fr->shift_vec[0];
480 fshift = fr->fshift[0];
481 facel = _mm_set1_pd(fr->epsfac);
482 charge = mdatoms->chargeA;
483 krf = _mm_set1_pd(fr->ic->k_rf);
484 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
485 crf = _mm_set1_pd(fr->ic->c_rf);
486 nvdwtype = fr->ntype;
488 vdwtype = mdatoms->typeA;
490 vftab = kernel_data->table_vdw->data;
491 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
493 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
494 rcutoff_scalar = fr->rcoulomb;
495 rcutoff = _mm_set1_pd(rcutoff_scalar);
496 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
498 /* Avoid stupid compiler warnings */
506 /* Start outer loop over neighborlists */
507 for(iidx=0; iidx<nri; iidx++)
509 /* Load shift vector for this list */
510 i_shift_offset = DIM*shiftidx[iidx];
512 /* Load limits for loop over neighbors */
513 j_index_start = jindex[iidx];
514 j_index_end = jindex[iidx+1];
516 /* Get outer coordinate index */
518 i_coord_offset = DIM*inr;
520 /* Load i particle coords and add shift vector */
521 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
523 fix0 = _mm_setzero_pd();
524 fiy0 = _mm_setzero_pd();
525 fiz0 = _mm_setzero_pd();
527 /* Load parameters for i particles */
528 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
529 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
531 /* Start inner kernel loop */
532 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
535 /* Get j neighbor index, and coordinate index */
538 j_coord_offsetA = DIM*jnrA;
539 j_coord_offsetB = DIM*jnrB;
541 /* load j atom coordinates */
542 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
545 /* Calculate displacement vector */
546 dx00 = _mm_sub_pd(ix0,jx0);
547 dy00 = _mm_sub_pd(iy0,jy0);
548 dz00 = _mm_sub_pd(iz0,jz0);
550 /* Calculate squared distance and things based on it */
551 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
553 rinv00 = gmx_mm_invsqrt_pd(rsq00);
555 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
557 /* Load parameters for j particles */
558 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
559 vdwjidx0A = 2*vdwtype[jnrA+0];
560 vdwjidx0B = 2*vdwtype[jnrB+0];
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 if (gmx_mm_any_lt(rsq00,rcutoff2))
569 r00 = _mm_mul_pd(rsq00,rinv00);
571 /* Compute parameters for interactions between i and j atoms */
572 qq00 = _mm_mul_pd(iq0,jq0);
573 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
574 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
576 /* Calculate table index by multiplying r with table scale and truncate to integer */
577 rt = _mm_mul_pd(r00,vftabscale);
578 vfitab = _mm_cvttpd_epi32(rt);
580 vfeps = _mm_frcz_pd(rt);
582 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
584 twovfeps = _mm_add_pd(vfeps,vfeps);
585 vfitab = _mm_slli_epi32(vfitab,3);
587 /* REACTION-FIELD ELECTROSTATICS */
588 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
590 /* CUBIC SPLINE TABLE DISPERSION */
591 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
592 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
593 GMX_MM_TRANSPOSE2_PD(Y,F);
594 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
595 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
596 GMX_MM_TRANSPOSE2_PD(G,H);
597 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
598 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
599 fvdw6 = _mm_mul_pd(c6_00,FF);
601 /* CUBIC SPLINE TABLE REPULSION */
602 vfitab = _mm_add_epi32(vfitab,ifour);
603 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
604 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
605 GMX_MM_TRANSPOSE2_PD(Y,F);
606 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
607 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
608 GMX_MM_TRANSPOSE2_PD(G,H);
609 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
610 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
611 fvdw12 = _mm_mul_pd(c12_00,FF);
612 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
614 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
616 fscal = _mm_add_pd(felec,fvdw);
618 fscal = _mm_and_pd(fscal,cutoff_mask);
620 /* Update vectorial force */
621 fix0 = _mm_macc_pd(dx00,fscal,fix0);
622 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
623 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
625 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
626 _mm_mul_pd(dx00,fscal),
627 _mm_mul_pd(dy00,fscal),
628 _mm_mul_pd(dz00,fscal));
632 /* Inner loop uses 60 flops */
639 j_coord_offsetA = DIM*jnrA;
641 /* load j atom coordinates */
642 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
645 /* Calculate displacement vector */
646 dx00 = _mm_sub_pd(ix0,jx0);
647 dy00 = _mm_sub_pd(iy0,jy0);
648 dz00 = _mm_sub_pd(iz0,jz0);
650 /* Calculate squared distance and things based on it */
651 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
653 rinv00 = gmx_mm_invsqrt_pd(rsq00);
655 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
657 /* Load parameters for j particles */
658 jq0 = _mm_load_sd(charge+jnrA+0);
659 vdwjidx0A = 2*vdwtype[jnrA+0];
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 if (gmx_mm_any_lt(rsq00,rcutoff2))
668 r00 = _mm_mul_pd(rsq00,rinv00);
670 /* Compute parameters for interactions between i and j atoms */
671 qq00 = _mm_mul_pd(iq0,jq0);
672 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
674 /* Calculate table index by multiplying r with table scale and truncate to integer */
675 rt = _mm_mul_pd(r00,vftabscale);
676 vfitab = _mm_cvttpd_epi32(rt);
678 vfeps = _mm_frcz_pd(rt);
680 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
682 twovfeps = _mm_add_pd(vfeps,vfeps);
683 vfitab = _mm_slli_epi32(vfitab,3);
685 /* REACTION-FIELD ELECTROSTATICS */
686 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
688 /* CUBIC SPLINE TABLE DISPERSION */
689 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
690 F = _mm_setzero_pd();
691 GMX_MM_TRANSPOSE2_PD(Y,F);
692 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
693 H = _mm_setzero_pd();
694 GMX_MM_TRANSPOSE2_PD(G,H);
695 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
696 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
697 fvdw6 = _mm_mul_pd(c6_00,FF);
699 /* CUBIC SPLINE TABLE REPULSION */
700 vfitab = _mm_add_epi32(vfitab,ifour);
701 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
702 F = _mm_setzero_pd();
703 GMX_MM_TRANSPOSE2_PD(Y,F);
704 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
705 H = _mm_setzero_pd();
706 GMX_MM_TRANSPOSE2_PD(G,H);
707 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
708 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
709 fvdw12 = _mm_mul_pd(c12_00,FF);
710 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
712 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
714 fscal = _mm_add_pd(felec,fvdw);
716 fscal = _mm_and_pd(fscal,cutoff_mask);
718 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
720 /* Update vectorial force */
721 fix0 = _mm_macc_pd(dx00,fscal,fix0);
722 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
723 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
725 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
726 _mm_mul_pd(dx00,fscal),
727 _mm_mul_pd(dy00,fscal),
728 _mm_mul_pd(dz00,fscal));
732 /* Inner loop uses 60 flops */
735 /* End of innermost loop */
737 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
738 f+i_coord_offset,fshift+i_shift_offset);
740 /* Increment number of inner iterations */
741 inneriter += j_index_end - j_index_start;
743 /* Outer loop uses 7 flops */
746 /* Increment number of outer iterations */
749 /* Update outer/inner flops */
751 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*60);