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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_ElecCoul_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_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;
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,twovfeps;
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_vdw->data;
121 vftabscale = _mm_set1_pd(kernel_data->table_vdw->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);
206 vfeps = _mm_frcz_pd(rt);
208 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
210 twovfeps = _mm_add_pd(vfeps,vfeps);
211 vfitab = _mm_slli_epi32(vfitab,3);
213 /* COULOMB ELECTROSTATICS */
214 velec = _mm_mul_pd(qq00,rinv00);
215 felec = _mm_mul_pd(velec,rinvsq00);
217 /* CUBIC SPLINE TABLE DISPERSION */
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 vvdw6 = _mm_mul_pd(c6_00,VV);
227 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
228 fvdw6 = _mm_mul_pd(c6_00,FF);
230 /* CUBIC SPLINE TABLE REPULSION */
231 vfitab = _mm_add_epi32(vfitab,ifour);
232 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
233 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
234 GMX_MM_TRANSPOSE2_PD(Y,F);
235 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
236 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
237 GMX_MM_TRANSPOSE2_PD(G,H);
238 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
239 VV = _mm_macc_pd(vfeps,Fp,Y);
240 vvdw12 = _mm_mul_pd(c12_00,VV);
241 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
242 fvdw12 = _mm_mul_pd(c12_00,FF);
243 vvdw = _mm_add_pd(vvdw12,vvdw6);
244 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 velecsum = _mm_add_pd(velecsum,velec);
248 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
250 fscal = _mm_add_pd(felec,fvdw);
252 /* Update vectorial force */
253 fix0 = _mm_macc_pd(dx00,fscal,fix0);
254 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
255 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
257 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
258 _mm_mul_pd(dx00,fscal),
259 _mm_mul_pd(dy00,fscal),
260 _mm_mul_pd(dz00,fscal));
262 /* Inner loop uses 66 flops */
269 j_coord_offsetA = DIM*jnrA;
271 /* load j atom coordinates */
272 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
275 /* Calculate displacement vector */
276 dx00 = _mm_sub_pd(ix0,jx0);
277 dy00 = _mm_sub_pd(iy0,jy0);
278 dz00 = _mm_sub_pd(iz0,jz0);
280 /* Calculate squared distance and things based on it */
281 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
283 rinv00 = gmx_mm_invsqrt_pd(rsq00);
285 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
287 /* Load parameters for j particles */
288 jq0 = _mm_load_sd(charge+jnrA+0);
289 vdwjidx0A = 2*vdwtype[jnrA+0];
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 r00 = _mm_mul_pd(rsq00,rinv00);
297 /* Compute parameters for interactions between i and j atoms */
298 qq00 = _mm_mul_pd(iq0,jq0);
299 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
301 /* Calculate table index by multiplying r with table scale and truncate to integer */
302 rt = _mm_mul_pd(r00,vftabscale);
303 vfitab = _mm_cvttpd_epi32(rt);
305 vfeps = _mm_frcz_pd(rt);
307 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
309 twovfeps = _mm_add_pd(vfeps,vfeps);
310 vfitab = _mm_slli_epi32(vfitab,3);
312 /* COULOMB ELECTROSTATICS */
313 velec = _mm_mul_pd(qq00,rinv00);
314 felec = _mm_mul_pd(velec,rinvsq00);
316 /* CUBIC SPLINE TABLE DISPERSION */
317 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
318 F = _mm_setzero_pd();
319 GMX_MM_TRANSPOSE2_PD(Y,F);
320 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
321 H = _mm_setzero_pd();
322 GMX_MM_TRANSPOSE2_PD(G,H);
323 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
324 VV = _mm_macc_pd(vfeps,Fp,Y);
325 vvdw6 = _mm_mul_pd(c6_00,VV);
326 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
327 fvdw6 = _mm_mul_pd(c6_00,FF);
329 /* CUBIC SPLINE TABLE REPULSION */
330 vfitab = _mm_add_epi32(vfitab,ifour);
331 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm_setzero_pd();
333 GMX_MM_TRANSPOSE2_PD(Y,F);
334 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
335 H = _mm_setzero_pd();
336 GMX_MM_TRANSPOSE2_PD(G,H);
337 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
338 VV = _mm_macc_pd(vfeps,Fp,Y);
339 vvdw12 = _mm_mul_pd(c12_00,VV);
340 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
341 fvdw12 = _mm_mul_pd(c12_00,FF);
342 vvdw = _mm_add_pd(vvdw12,vvdw6);
343 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
347 velecsum = _mm_add_pd(velecsum,velec);
348 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
349 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
351 fscal = _mm_add_pd(felec,fvdw);
353 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
355 /* Update vectorial force */
356 fix0 = _mm_macc_pd(dx00,fscal,fix0);
357 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
358 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
360 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
361 _mm_mul_pd(dx00,fscal),
362 _mm_mul_pd(dy00,fscal),
363 _mm_mul_pd(dz00,fscal));
365 /* Inner loop uses 66 flops */
368 /* End of innermost loop */
370 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
371 f+i_coord_offset,fshift+i_shift_offset);
374 /* Update potential energies */
375 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
376 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
378 /* Increment number of inner iterations */
379 inneriter += j_index_end - j_index_start;
381 /* Outer loop uses 9 flops */
384 /* Increment number of outer iterations */
387 /* Update outer/inner flops */
389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*66);
392 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_128_fma_double
393 * Electrostatics interaction: Coulomb
394 * VdW interaction: CubicSplineTable
395 * Geometry: Particle-Particle
396 * Calculate force/pot: Force
399 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_128_fma_double
400 (t_nblist * gmx_restrict nlist,
401 rvec * gmx_restrict xx,
402 rvec * gmx_restrict ff,
403 t_forcerec * gmx_restrict fr,
404 t_mdatoms * gmx_restrict mdatoms,
405 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
406 t_nrnb * gmx_restrict nrnb)
408 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
409 * just 0 for non-waters.
410 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
411 * jnr indices corresponding to data put in the four positions in the SIMD register.
413 int i_shift_offset,i_coord_offset,outeriter,inneriter;
414 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
416 int j_coord_offsetA,j_coord_offsetB;
417 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
419 real *shiftvec,*fshift,*x,*f;
420 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
422 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
423 int vdwjidx0A,vdwjidx0B;
424 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
425 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
426 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
429 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
432 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
433 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
435 __m128i ifour = _mm_set1_epi32(4);
436 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
438 __m128d dummy_mask,cutoff_mask;
439 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
440 __m128d one = _mm_set1_pd(1.0);
441 __m128d two = _mm_set1_pd(2.0);
447 jindex = nlist->jindex;
449 shiftidx = nlist->shift;
451 shiftvec = fr->shift_vec[0];
452 fshift = fr->fshift[0];
453 facel = _mm_set1_pd(fr->epsfac);
454 charge = mdatoms->chargeA;
455 nvdwtype = fr->ntype;
457 vdwtype = mdatoms->typeA;
459 vftab = kernel_data->table_vdw->data;
460 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
462 /* Avoid stupid compiler warnings */
470 /* Start outer loop over neighborlists */
471 for(iidx=0; iidx<nri; iidx++)
473 /* Load shift vector for this list */
474 i_shift_offset = DIM*shiftidx[iidx];
476 /* Load limits for loop over neighbors */
477 j_index_start = jindex[iidx];
478 j_index_end = jindex[iidx+1];
480 /* Get outer coordinate index */
482 i_coord_offset = DIM*inr;
484 /* Load i particle coords and add shift vector */
485 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
487 fix0 = _mm_setzero_pd();
488 fiy0 = _mm_setzero_pd();
489 fiz0 = _mm_setzero_pd();
491 /* Load parameters for i particles */
492 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
493 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
495 /* Start inner kernel loop */
496 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
499 /* Get j neighbor index, and coordinate index */
502 j_coord_offsetA = DIM*jnrA;
503 j_coord_offsetB = DIM*jnrB;
505 /* load j atom coordinates */
506 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
509 /* Calculate displacement vector */
510 dx00 = _mm_sub_pd(ix0,jx0);
511 dy00 = _mm_sub_pd(iy0,jy0);
512 dz00 = _mm_sub_pd(iz0,jz0);
514 /* Calculate squared distance and things based on it */
515 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
517 rinv00 = gmx_mm_invsqrt_pd(rsq00);
519 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
521 /* Load parameters for j particles */
522 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
523 vdwjidx0A = 2*vdwtype[jnrA+0];
524 vdwjidx0B = 2*vdwtype[jnrB+0];
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 r00 = _mm_mul_pd(rsq00,rinv00);
532 /* Compute parameters for interactions between i and j atoms */
533 qq00 = _mm_mul_pd(iq0,jq0);
534 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
535 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
537 /* Calculate table index by multiplying r with table scale and truncate to integer */
538 rt = _mm_mul_pd(r00,vftabscale);
539 vfitab = _mm_cvttpd_epi32(rt);
541 vfeps = _mm_frcz_pd(rt);
543 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
545 twovfeps = _mm_add_pd(vfeps,vfeps);
546 vfitab = _mm_slli_epi32(vfitab,3);
548 /* COULOMB ELECTROSTATICS */
549 velec = _mm_mul_pd(qq00,rinv00);
550 felec = _mm_mul_pd(velec,rinvsq00);
552 /* CUBIC SPLINE TABLE DISPERSION */
553 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
554 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
555 GMX_MM_TRANSPOSE2_PD(Y,F);
556 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
557 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
558 GMX_MM_TRANSPOSE2_PD(G,H);
559 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
560 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
561 fvdw6 = _mm_mul_pd(c6_00,FF);
563 /* CUBIC SPLINE TABLE REPULSION */
564 vfitab = _mm_add_epi32(vfitab,ifour);
565 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
566 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
567 GMX_MM_TRANSPOSE2_PD(Y,F);
568 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
569 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
570 GMX_MM_TRANSPOSE2_PD(G,H);
571 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
572 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
573 fvdw12 = _mm_mul_pd(c12_00,FF);
574 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
576 fscal = _mm_add_pd(felec,fvdw);
578 /* Update vectorial force */
579 fix0 = _mm_macc_pd(dx00,fscal,fix0);
580 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
581 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
583 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
584 _mm_mul_pd(dx00,fscal),
585 _mm_mul_pd(dy00,fscal),
586 _mm_mul_pd(dz00,fscal));
588 /* Inner loop uses 57 flops */
595 j_coord_offsetA = DIM*jnrA;
597 /* load j atom coordinates */
598 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
601 /* Calculate displacement vector */
602 dx00 = _mm_sub_pd(ix0,jx0);
603 dy00 = _mm_sub_pd(iy0,jy0);
604 dz00 = _mm_sub_pd(iz0,jz0);
606 /* Calculate squared distance and things based on it */
607 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
609 rinv00 = gmx_mm_invsqrt_pd(rsq00);
611 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
613 /* Load parameters for j particles */
614 jq0 = _mm_load_sd(charge+jnrA+0);
615 vdwjidx0A = 2*vdwtype[jnrA+0];
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 r00 = _mm_mul_pd(rsq00,rinv00);
623 /* Compute parameters for interactions between i and j atoms */
624 qq00 = _mm_mul_pd(iq0,jq0);
625 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
627 /* Calculate table index by multiplying r with table scale and truncate to integer */
628 rt = _mm_mul_pd(r00,vftabscale);
629 vfitab = _mm_cvttpd_epi32(rt);
631 vfeps = _mm_frcz_pd(rt);
633 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
635 twovfeps = _mm_add_pd(vfeps,vfeps);
636 vfitab = _mm_slli_epi32(vfitab,3);
638 /* COULOMB ELECTROSTATICS */
639 velec = _mm_mul_pd(qq00,rinv00);
640 felec = _mm_mul_pd(velec,rinvsq00);
642 /* CUBIC SPLINE TABLE DISPERSION */
643 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
644 F = _mm_setzero_pd();
645 GMX_MM_TRANSPOSE2_PD(Y,F);
646 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
647 H = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(G,H);
649 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
650 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
651 fvdw6 = _mm_mul_pd(c6_00,FF);
653 /* CUBIC SPLINE TABLE REPULSION */
654 vfitab = _mm_add_epi32(vfitab,ifour);
655 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
656 F = _mm_setzero_pd();
657 GMX_MM_TRANSPOSE2_PD(Y,F);
658 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
659 H = _mm_setzero_pd();
660 GMX_MM_TRANSPOSE2_PD(G,H);
661 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
662 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
663 fvdw12 = _mm_mul_pd(c12_00,FF);
664 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
666 fscal = _mm_add_pd(felec,fvdw);
668 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
670 /* Update vectorial force */
671 fix0 = _mm_macc_pd(dx00,fscal,fix0);
672 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
673 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
675 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
676 _mm_mul_pd(dx00,fscal),
677 _mm_mul_pd(dy00,fscal),
678 _mm_mul_pd(dz00,fscal));
680 /* Inner loop uses 57 flops */
683 /* End of innermost loop */
685 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
686 f+i_coord_offset,fshift+i_shift_offset);
688 /* Increment number of inner iterations */
689 inneriter += j_index_end - j_index_start;
691 /* Outer loop uses 7 flops */
694 /* Increment number of outer iterations */
697 /* Update outer/inner flops */
699 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*57);