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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
54 * Electrostatics interaction: None
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_128_fma_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;
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 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
119 /* Avoid stupid compiler warnings */
127 /* Start outer loop over neighborlists */
128 for(iidx=0; iidx<nri; iidx++)
130 /* Load shift vector for this list */
131 i_shift_offset = DIM*shiftidx[iidx];
133 /* Load limits for loop over neighbors */
134 j_index_start = jindex[iidx];
135 j_index_end = jindex[iidx+1];
137 /* Get outer coordinate index */
139 i_coord_offset = DIM*inr;
141 /* Load i particle coords and add shift vector */
142 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
144 fix0 = _mm_setzero_pd();
145 fiy0 = _mm_setzero_pd();
146 fiz0 = _mm_setzero_pd();
148 /* Load parameters for i particles */
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
151 /* Reset potential sums */
152 vvdwsum = _mm_setzero_pd();
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
158 /* Get j neighbor index, and coordinate index */
161 j_coord_offsetA = DIM*jnrA;
162 j_coord_offsetB = DIM*jnrB;
164 /* load j atom coordinates */
165 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
168 /* Calculate displacement vector */
169 dx00 = _mm_sub_pd(ix0,jx0);
170 dy00 = _mm_sub_pd(iy0,jy0);
171 dz00 = _mm_sub_pd(iz0,jz0);
173 /* Calculate squared distance and things based on it */
174 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
176 rinv00 = gmx_mm_invsqrt_pd(rsq00);
178 /* Load parameters for j particles */
179 vdwjidx0A = 2*vdwtype[jnrA+0];
180 vdwjidx0B = 2*vdwtype[jnrB+0];
182 /**************************
183 * CALCULATE INTERACTIONS *
184 **************************/
186 r00 = _mm_mul_pd(rsq00,rinv00);
188 /* Compute parameters for interactions between i and j atoms */
189 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
190 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
192 /* Calculate table index by multiplying r with table scale and truncate to integer */
193 rt = _mm_mul_pd(r00,vftabscale);
194 vfitab = _mm_cvttpd_epi32(rt);
196 vfeps = _mm_frcz_pd(rt);
198 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
200 twovfeps = _mm_add_pd(vfeps,vfeps);
201 vfitab = _mm_slli_epi32(vfitab,3);
203 /* CUBIC SPLINE TABLE DISPERSION */
204 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
205 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
206 GMX_MM_TRANSPOSE2_PD(Y,F);
207 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
208 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
209 GMX_MM_TRANSPOSE2_PD(G,H);
210 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
211 VV = _mm_macc_pd(vfeps,Fp,Y);
212 vvdw6 = _mm_mul_pd(c6_00,VV);
213 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
214 fvdw6 = _mm_mul_pd(c6_00,FF);
216 /* CUBIC SPLINE TABLE REPULSION */
217 vfitab = _mm_add_epi32(vfitab,ifour);
218 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
219 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
220 GMX_MM_TRANSPOSE2_PD(Y,F);
221 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
222 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
223 GMX_MM_TRANSPOSE2_PD(G,H);
224 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
225 VV = _mm_macc_pd(vfeps,Fp,Y);
226 vvdw12 = _mm_mul_pd(c12_00,VV);
227 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
228 fvdw12 = _mm_mul_pd(c12_00,FF);
229 vvdw = _mm_add_pd(vvdw12,vvdw6);
230 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
232 /* Update potential sum for this i atom from the interaction with this j atom. */
233 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
237 /* Update vectorial force */
238 fix0 = _mm_macc_pd(dx00,fscal,fix0);
239 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
240 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
242 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
243 _mm_mul_pd(dx00,fscal),
244 _mm_mul_pd(dy00,fscal),
245 _mm_mul_pd(dz00,fscal));
247 /* Inner loop uses 59 flops */
254 j_coord_offsetA = DIM*jnrA;
256 /* load j atom coordinates */
257 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
260 /* Calculate displacement vector */
261 dx00 = _mm_sub_pd(ix0,jx0);
262 dy00 = _mm_sub_pd(iy0,jy0);
263 dz00 = _mm_sub_pd(iz0,jz0);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
268 rinv00 = gmx_mm_invsqrt_pd(rsq00);
270 /* Load parameters for j particles */
271 vdwjidx0A = 2*vdwtype[jnrA+0];
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
277 r00 = _mm_mul_pd(rsq00,rinv00);
279 /* Compute parameters for interactions between i and j atoms */
280 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
282 /* Calculate table index by multiplying r with table scale and truncate to integer */
283 rt = _mm_mul_pd(r00,vftabscale);
284 vfitab = _mm_cvttpd_epi32(rt);
286 vfeps = _mm_frcz_pd(rt);
288 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
290 twovfeps = _mm_add_pd(vfeps,vfeps);
291 vfitab = _mm_slli_epi32(vfitab,3);
293 /* CUBIC SPLINE TABLE DISPERSION */
294 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
295 F = _mm_setzero_pd();
296 GMX_MM_TRANSPOSE2_PD(Y,F);
297 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
298 H = _mm_setzero_pd();
299 GMX_MM_TRANSPOSE2_PD(G,H);
300 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
301 VV = _mm_macc_pd(vfeps,Fp,Y);
302 vvdw6 = _mm_mul_pd(c6_00,VV);
303 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
304 fvdw6 = _mm_mul_pd(c6_00,FF);
306 /* CUBIC SPLINE TABLE REPULSION */
307 vfitab = _mm_add_epi32(vfitab,ifour);
308 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
309 F = _mm_setzero_pd();
310 GMX_MM_TRANSPOSE2_PD(Y,F);
311 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
312 H = _mm_setzero_pd();
313 GMX_MM_TRANSPOSE2_PD(G,H);
314 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
315 VV = _mm_macc_pd(vfeps,Fp,Y);
316 vvdw12 = _mm_mul_pd(c12_00,VV);
317 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
318 fvdw12 = _mm_mul_pd(c12_00,FF);
319 vvdw = _mm_add_pd(vvdw12,vvdw6);
320 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
324 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
328 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
330 /* Update vectorial force */
331 fix0 = _mm_macc_pd(dx00,fscal,fix0);
332 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
333 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
335 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
336 _mm_mul_pd(dx00,fscal),
337 _mm_mul_pd(dy00,fscal),
338 _mm_mul_pd(dz00,fscal));
340 /* Inner loop uses 59 flops */
343 /* End of innermost loop */
345 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
346 f+i_coord_offset,fshift+i_shift_offset);
349 /* Update potential energies */
350 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
352 /* Increment number of inner iterations */
353 inneriter += j_index_end - j_index_start;
355 /* Outer loop uses 7 flops */
358 /* Increment number of outer iterations */
361 /* Update outer/inner flops */
363 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*59);
366 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_double
367 * Electrostatics interaction: None
368 * VdW interaction: CubicSplineTable
369 * Geometry: Particle-Particle
370 * Calculate force/pot: Force
373 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_double
374 (t_nblist * gmx_restrict nlist,
375 rvec * gmx_restrict xx,
376 rvec * gmx_restrict ff,
377 t_forcerec * gmx_restrict fr,
378 t_mdatoms * gmx_restrict mdatoms,
379 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
380 t_nrnb * gmx_restrict nrnb)
382 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
383 * just 0 for non-waters.
384 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
385 * jnr indices corresponding to data put in the four positions in the SIMD register.
387 int i_shift_offset,i_coord_offset,outeriter,inneriter;
388 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
390 int j_coord_offsetA,j_coord_offsetB;
391 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
393 real *shiftvec,*fshift,*x,*f;
394 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
396 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
397 int vdwjidx0A,vdwjidx0B;
398 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
399 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
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,twovfeps;
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 nvdwtype = fr->ntype;
427 vdwtype = mdatoms->typeA;
429 vftab = kernel_data->table_vdw->data;
430 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
432 /* Avoid stupid compiler warnings */
440 /* Start outer loop over neighborlists */
441 for(iidx=0; iidx<nri; iidx++)
443 /* Load shift vector for this list */
444 i_shift_offset = DIM*shiftidx[iidx];
446 /* Load limits for loop over neighbors */
447 j_index_start = jindex[iidx];
448 j_index_end = jindex[iidx+1];
450 /* Get outer coordinate index */
452 i_coord_offset = DIM*inr;
454 /* Load i particle coords and add shift vector */
455 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
457 fix0 = _mm_setzero_pd();
458 fiy0 = _mm_setzero_pd();
459 fiz0 = _mm_setzero_pd();
461 /* Load parameters for i particles */
462 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
464 /* Start inner kernel loop */
465 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
468 /* Get j neighbor index, and coordinate index */
471 j_coord_offsetA = DIM*jnrA;
472 j_coord_offsetB = DIM*jnrB;
474 /* load j atom coordinates */
475 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
478 /* Calculate displacement vector */
479 dx00 = _mm_sub_pd(ix0,jx0);
480 dy00 = _mm_sub_pd(iy0,jy0);
481 dz00 = _mm_sub_pd(iz0,jz0);
483 /* Calculate squared distance and things based on it */
484 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
486 rinv00 = gmx_mm_invsqrt_pd(rsq00);
488 /* Load parameters for j particles */
489 vdwjidx0A = 2*vdwtype[jnrA+0];
490 vdwjidx0B = 2*vdwtype[jnrB+0];
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 r00 = _mm_mul_pd(rsq00,rinv00);
498 /* Compute parameters for interactions between i and j atoms */
499 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
500 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
502 /* Calculate table index by multiplying r with table scale and truncate to integer */
503 rt = _mm_mul_pd(r00,vftabscale);
504 vfitab = _mm_cvttpd_epi32(rt);
506 vfeps = _mm_frcz_pd(rt);
508 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
510 twovfeps = _mm_add_pd(vfeps,vfeps);
511 vfitab = _mm_slli_epi32(vfitab,3);
513 /* CUBIC SPLINE TABLE DISPERSION */
514 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
515 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
516 GMX_MM_TRANSPOSE2_PD(Y,F);
517 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
518 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
519 GMX_MM_TRANSPOSE2_PD(G,H);
520 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
521 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
522 fvdw6 = _mm_mul_pd(c6_00,FF);
524 /* CUBIC SPLINE TABLE REPULSION */
525 vfitab = _mm_add_epi32(vfitab,ifour);
526 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
527 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
528 GMX_MM_TRANSPOSE2_PD(Y,F);
529 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
530 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
531 GMX_MM_TRANSPOSE2_PD(G,H);
532 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
533 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
534 fvdw12 = _mm_mul_pd(c12_00,FF);
535 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
539 /* Update vectorial force */
540 fix0 = _mm_macc_pd(dx00,fscal,fix0);
541 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
542 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
544 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
545 _mm_mul_pd(dx00,fscal),
546 _mm_mul_pd(dy00,fscal),
547 _mm_mul_pd(dz00,fscal));
549 /* Inner loop uses 51 flops */
556 j_coord_offsetA = DIM*jnrA;
558 /* load j atom coordinates */
559 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
562 /* Calculate displacement vector */
563 dx00 = _mm_sub_pd(ix0,jx0);
564 dy00 = _mm_sub_pd(iy0,jy0);
565 dz00 = _mm_sub_pd(iz0,jz0);
567 /* Calculate squared distance and things based on it */
568 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
570 rinv00 = gmx_mm_invsqrt_pd(rsq00);
572 /* Load parameters for j particles */
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 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
584 /* Calculate table index by multiplying r with table scale and truncate to integer */
585 rt = _mm_mul_pd(r00,vftabscale);
586 vfitab = _mm_cvttpd_epi32(rt);
588 vfeps = _mm_frcz_pd(rt);
590 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
592 twovfeps = _mm_add_pd(vfeps,vfeps);
593 vfitab = _mm_slli_epi32(vfitab,3);
595 /* CUBIC SPLINE TABLE DISPERSION */
596 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
597 F = _mm_setzero_pd();
598 GMX_MM_TRANSPOSE2_PD(Y,F);
599 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
600 H = _mm_setzero_pd();
601 GMX_MM_TRANSPOSE2_PD(G,H);
602 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
603 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
604 fvdw6 = _mm_mul_pd(c6_00,FF);
606 /* CUBIC SPLINE TABLE REPULSION */
607 vfitab = _mm_add_epi32(vfitab,ifour);
608 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
609 F = _mm_setzero_pd();
610 GMX_MM_TRANSPOSE2_PD(Y,F);
611 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
612 H = _mm_setzero_pd();
613 GMX_MM_TRANSPOSE2_PD(G,H);
614 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
615 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
616 fvdw12 = _mm_mul_pd(c12_00,FF);
617 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
621 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
623 /* Update vectorial force */
624 fix0 = _mm_macc_pd(dx00,fscal,fix0);
625 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
626 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
628 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
629 _mm_mul_pd(dx00,fscal),
630 _mm_mul_pd(dy00,fscal),
631 _mm_mul_pd(dz00,fscal));
633 /* Inner loop uses 51 flops */
636 /* End of innermost loop */
638 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
639 f+i_coord_offset,fshift+i_shift_offset);
641 /* Increment number of inner iterations */
642 inneriter += j_index_end - j_index_start;
644 /* Outer loop uses 6 flops */
647 /* Increment number of outer iterations */
650 /* Update outer/inner flops */
652 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*51);