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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.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_ElecRF_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_ElecRF_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 /* Avoid stupid compiler warnings */
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
142 /* Get outer coordinate index */
144 i_coord_offset = DIM*inr;
146 /* Load i particle coords and add shift vector */
147 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
149 fix0 = _mm_setzero_pd();
150 fiy0 = _mm_setzero_pd();
151 fiz0 = _mm_setzero_pd();
153 /* Load parameters for i particles */
154 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 /* Reset potential sums */
158 velecsum = _mm_setzero_pd();
159 vvdwsum = _mm_setzero_pd();
161 /* Start inner kernel loop */
162 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
165 /* Get j neighbor index, and coordinate index */
168 j_coord_offsetA = DIM*jnrA;
169 j_coord_offsetB = DIM*jnrB;
171 /* load j atom coordinates */
172 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
175 /* Calculate displacement vector */
176 dx00 = _mm_sub_pd(ix0,jx0);
177 dy00 = _mm_sub_pd(iy0,jy0);
178 dz00 = _mm_sub_pd(iz0,jz0);
180 /* Calculate squared distance and things based on it */
181 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
183 rinv00 = gmx_mm_invsqrt_pd(rsq00);
185 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
187 /* Load parameters for j particles */
188 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
189 vdwjidx0A = 2*vdwtype[jnrA+0];
190 vdwjidx0B = 2*vdwtype[jnrB+0];
192 /**************************
193 * CALCULATE INTERACTIONS *
194 **************************/
196 r00 = _mm_mul_pd(rsq00,rinv00);
198 /* Compute parameters for interactions between i and j atoms */
199 qq00 = _mm_mul_pd(iq0,jq0);
200 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
201 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
203 /* Calculate table index by multiplying r with table scale and truncate to integer */
204 rt = _mm_mul_pd(r00,vftabscale);
205 vfitab = _mm_cvttpd_epi32(rt);
207 vfeps = _mm_frcz_pd(rt);
209 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
211 twovfeps = _mm_add_pd(vfeps,vfeps);
212 vfitab = _mm_slli_epi32(vfitab,3);
214 /* REACTION-FIELD ELECTROSTATICS */
215 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
216 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
218 /* CUBIC SPLINE TABLE DISPERSION */
219 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
220 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
221 GMX_MM_TRANSPOSE2_PD(Y,F);
222 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
223 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
224 GMX_MM_TRANSPOSE2_PD(G,H);
225 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
226 VV = _mm_macc_pd(vfeps,Fp,Y);
227 vvdw6 = _mm_mul_pd(c6_00,VV);
228 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
229 fvdw6 = _mm_mul_pd(c6_00,FF);
231 /* CUBIC SPLINE TABLE REPULSION */
232 vfitab = _mm_add_epi32(vfitab,ifour);
233 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
234 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
235 GMX_MM_TRANSPOSE2_PD(Y,F);
236 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
237 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
238 GMX_MM_TRANSPOSE2_PD(G,H);
239 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
240 VV = _mm_macc_pd(vfeps,Fp,Y);
241 vvdw12 = _mm_mul_pd(c12_00,VV);
242 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
243 fvdw12 = _mm_mul_pd(c12_00,FF);
244 vvdw = _mm_add_pd(vvdw12,vvdw6);
245 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 velecsum = _mm_add_pd(velecsum,velec);
249 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
251 fscal = _mm_add_pd(felec,fvdw);
253 /* Update vectorial force */
254 fix0 = _mm_macc_pd(dx00,fscal,fix0);
255 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
256 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
258 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
259 _mm_mul_pd(dx00,fscal),
260 _mm_mul_pd(dy00,fscal),
261 _mm_mul_pd(dz00,fscal));
263 /* Inner loop uses 70 flops */
270 j_coord_offsetA = DIM*jnrA;
272 /* load j atom coordinates */
273 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
276 /* Calculate displacement vector */
277 dx00 = _mm_sub_pd(ix0,jx0);
278 dy00 = _mm_sub_pd(iy0,jy0);
279 dz00 = _mm_sub_pd(iz0,jz0);
281 /* Calculate squared distance and things based on it */
282 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
284 rinv00 = gmx_mm_invsqrt_pd(rsq00);
286 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
288 /* Load parameters for j particles */
289 jq0 = _mm_load_sd(charge+jnrA+0);
290 vdwjidx0A = 2*vdwtype[jnrA+0];
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 r00 = _mm_mul_pd(rsq00,rinv00);
298 /* Compute parameters for interactions between i and j atoms */
299 qq00 = _mm_mul_pd(iq0,jq0);
300 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
302 /* Calculate table index by multiplying r with table scale and truncate to integer */
303 rt = _mm_mul_pd(r00,vftabscale);
304 vfitab = _mm_cvttpd_epi32(rt);
306 vfeps = _mm_frcz_pd(rt);
308 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
310 twovfeps = _mm_add_pd(vfeps,vfeps);
311 vfitab = _mm_slli_epi32(vfitab,3);
313 /* REACTION-FIELD ELECTROSTATICS */
314 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
315 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
317 /* CUBIC SPLINE TABLE DISPERSION */
318 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
319 F = _mm_setzero_pd();
320 GMX_MM_TRANSPOSE2_PD(Y,F);
321 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
322 H = _mm_setzero_pd();
323 GMX_MM_TRANSPOSE2_PD(G,H);
324 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
325 VV = _mm_macc_pd(vfeps,Fp,Y);
326 vvdw6 = _mm_mul_pd(c6_00,VV);
327 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
328 fvdw6 = _mm_mul_pd(c6_00,FF);
330 /* CUBIC SPLINE TABLE REPULSION */
331 vfitab = _mm_add_epi32(vfitab,ifour);
332 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
333 F = _mm_setzero_pd();
334 GMX_MM_TRANSPOSE2_PD(Y,F);
335 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
336 H = _mm_setzero_pd();
337 GMX_MM_TRANSPOSE2_PD(G,H);
338 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
339 VV = _mm_macc_pd(vfeps,Fp,Y);
340 vvdw12 = _mm_mul_pd(c12_00,VV);
341 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
342 fvdw12 = _mm_mul_pd(c12_00,FF);
343 vvdw = _mm_add_pd(vvdw12,vvdw6);
344 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
348 velecsum = _mm_add_pd(velecsum,velec);
349 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
350 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
352 fscal = _mm_add_pd(felec,fvdw);
354 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
356 /* Update vectorial force */
357 fix0 = _mm_macc_pd(dx00,fscal,fix0);
358 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
359 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
361 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
362 _mm_mul_pd(dx00,fscal),
363 _mm_mul_pd(dy00,fscal),
364 _mm_mul_pd(dz00,fscal));
366 /* Inner loop uses 70 flops */
369 /* End of innermost loop */
371 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
372 f+i_coord_offset,fshift+i_shift_offset);
375 /* Update potential energies */
376 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
377 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
379 /* Increment number of inner iterations */
380 inneriter += j_index_end - j_index_start;
382 /* Outer loop uses 9 flops */
385 /* Increment number of outer iterations */
388 /* Update outer/inner flops */
390 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*70);
393 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_double
394 * Electrostatics interaction: ReactionField
395 * VdW interaction: CubicSplineTable
396 * Geometry: Particle-Particle
397 * Calculate force/pot: Force
400 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_double
401 (t_nblist * gmx_restrict nlist,
402 rvec * gmx_restrict xx,
403 rvec * gmx_restrict ff,
404 t_forcerec * gmx_restrict fr,
405 t_mdatoms * gmx_restrict mdatoms,
406 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
407 t_nrnb * gmx_restrict nrnb)
409 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
410 * just 0 for non-waters.
411 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
412 * jnr indices corresponding to data put in the four positions in the SIMD register.
414 int i_shift_offset,i_coord_offset,outeriter,inneriter;
415 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
417 int j_coord_offsetA,j_coord_offsetB;
418 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
420 real *shiftvec,*fshift,*x,*f;
421 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
423 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
424 int vdwjidx0A,vdwjidx0B;
425 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
426 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
427 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
430 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
433 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
434 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
436 __m128i ifour = _mm_set1_epi32(4);
437 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
439 __m128d dummy_mask,cutoff_mask;
440 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
441 __m128d one = _mm_set1_pd(1.0);
442 __m128d two = _mm_set1_pd(2.0);
448 jindex = nlist->jindex;
450 shiftidx = nlist->shift;
452 shiftvec = fr->shift_vec[0];
453 fshift = fr->fshift[0];
454 facel = _mm_set1_pd(fr->epsfac);
455 charge = mdatoms->chargeA;
456 krf = _mm_set1_pd(fr->ic->k_rf);
457 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
458 crf = _mm_set1_pd(fr->ic->c_rf);
459 nvdwtype = fr->ntype;
461 vdwtype = mdatoms->typeA;
463 vftab = kernel_data->table_vdw->data;
464 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
466 /* Avoid stupid compiler warnings */
474 /* Start outer loop over neighborlists */
475 for(iidx=0; iidx<nri; iidx++)
477 /* Load shift vector for this list */
478 i_shift_offset = DIM*shiftidx[iidx];
480 /* Load limits for loop over neighbors */
481 j_index_start = jindex[iidx];
482 j_index_end = jindex[iidx+1];
484 /* Get outer coordinate index */
486 i_coord_offset = DIM*inr;
488 /* Load i particle coords and add shift vector */
489 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
491 fix0 = _mm_setzero_pd();
492 fiy0 = _mm_setzero_pd();
493 fiz0 = _mm_setzero_pd();
495 /* Load parameters for i particles */
496 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
497 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
499 /* Start inner kernel loop */
500 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
503 /* Get j neighbor index, and coordinate index */
506 j_coord_offsetA = DIM*jnrA;
507 j_coord_offsetB = DIM*jnrB;
509 /* load j atom coordinates */
510 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
513 /* Calculate displacement vector */
514 dx00 = _mm_sub_pd(ix0,jx0);
515 dy00 = _mm_sub_pd(iy0,jy0);
516 dz00 = _mm_sub_pd(iz0,jz0);
518 /* Calculate squared distance and things based on it */
519 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
521 rinv00 = gmx_mm_invsqrt_pd(rsq00);
523 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
525 /* Load parameters for j particles */
526 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
527 vdwjidx0A = 2*vdwtype[jnrA+0];
528 vdwjidx0B = 2*vdwtype[jnrB+0];
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 r00 = _mm_mul_pd(rsq00,rinv00);
536 /* Compute parameters for interactions between i and j atoms */
537 qq00 = _mm_mul_pd(iq0,jq0);
538 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
539 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
541 /* Calculate table index by multiplying r with table scale and truncate to integer */
542 rt = _mm_mul_pd(r00,vftabscale);
543 vfitab = _mm_cvttpd_epi32(rt);
545 vfeps = _mm_frcz_pd(rt);
547 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
549 twovfeps = _mm_add_pd(vfeps,vfeps);
550 vfitab = _mm_slli_epi32(vfitab,3);
552 /* REACTION-FIELD ELECTROSTATICS */
553 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
555 /* CUBIC SPLINE TABLE DISPERSION */
556 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
557 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
558 GMX_MM_TRANSPOSE2_PD(Y,F);
559 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
560 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
561 GMX_MM_TRANSPOSE2_PD(G,H);
562 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
563 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
564 fvdw6 = _mm_mul_pd(c6_00,FF);
566 /* CUBIC SPLINE TABLE REPULSION */
567 vfitab = _mm_add_epi32(vfitab,ifour);
568 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
569 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
570 GMX_MM_TRANSPOSE2_PD(Y,F);
571 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
572 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
573 GMX_MM_TRANSPOSE2_PD(G,H);
574 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
575 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
576 fvdw12 = _mm_mul_pd(c12_00,FF);
577 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
579 fscal = _mm_add_pd(felec,fvdw);
581 /* Update vectorial force */
582 fix0 = _mm_macc_pd(dx00,fscal,fix0);
583 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
584 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
586 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
587 _mm_mul_pd(dx00,fscal),
588 _mm_mul_pd(dy00,fscal),
589 _mm_mul_pd(dz00,fscal));
591 /* Inner loop uses 57 flops */
598 j_coord_offsetA = DIM*jnrA;
600 /* load j atom coordinates */
601 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
604 /* Calculate displacement vector */
605 dx00 = _mm_sub_pd(ix0,jx0);
606 dy00 = _mm_sub_pd(iy0,jy0);
607 dz00 = _mm_sub_pd(iz0,jz0);
609 /* Calculate squared distance and things based on it */
610 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
612 rinv00 = gmx_mm_invsqrt_pd(rsq00);
614 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
616 /* Load parameters for j particles */
617 jq0 = _mm_load_sd(charge+jnrA+0);
618 vdwjidx0A = 2*vdwtype[jnrA+0];
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 r00 = _mm_mul_pd(rsq00,rinv00);
626 /* Compute parameters for interactions between i and j atoms */
627 qq00 = _mm_mul_pd(iq0,jq0);
628 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
630 /* Calculate table index by multiplying r with table scale and truncate to integer */
631 rt = _mm_mul_pd(r00,vftabscale);
632 vfitab = _mm_cvttpd_epi32(rt);
634 vfeps = _mm_frcz_pd(rt);
636 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
638 twovfeps = _mm_add_pd(vfeps,vfeps);
639 vfitab = _mm_slli_epi32(vfitab,3);
641 /* REACTION-FIELD ELECTROSTATICS */
642 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
644 /* CUBIC SPLINE TABLE DISPERSION */
645 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
646 F = _mm_setzero_pd();
647 GMX_MM_TRANSPOSE2_PD(Y,F);
648 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
649 H = _mm_setzero_pd();
650 GMX_MM_TRANSPOSE2_PD(G,H);
651 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
652 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
653 fvdw6 = _mm_mul_pd(c6_00,FF);
655 /* CUBIC SPLINE TABLE REPULSION */
656 vfitab = _mm_add_epi32(vfitab,ifour);
657 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
658 F = _mm_setzero_pd();
659 GMX_MM_TRANSPOSE2_PD(Y,F);
660 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
661 H = _mm_setzero_pd();
662 GMX_MM_TRANSPOSE2_PD(G,H);
663 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
664 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
665 fvdw12 = _mm_mul_pd(c12_00,FF);
666 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
668 fscal = _mm_add_pd(felec,fvdw);
670 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
672 /* Update vectorial force */
673 fix0 = _mm_macc_pd(dx00,fscal,fix0);
674 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
675 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
677 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
678 _mm_mul_pd(dx00,fscal),
679 _mm_mul_pd(dy00,fscal),
680 _mm_mul_pd(dz00,fscal));
682 /* Inner loop uses 57 flops */
685 /* End of innermost loop */
687 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
688 f+i_coord_offset,fshift+i_shift_offset);
690 /* Increment number of inner iterations */
691 inneriter += j_index_end - j_index_start;
693 /* Outer loop uses 7 flops */
696 /* Increment number of outer iterations */
699 /* Update outer/inner flops */
701 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*57);