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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse2_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 krf = _mm_set1_pd(fr->ic->k_rf);
117 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
118 crf = _mm_set1_pd(fr->ic->c_rf);
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->rcoulomb;
128 rcutoff = _mm_set1_pd(rcutoff_scalar);
129 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
131 /* Avoid stupid compiler warnings */
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
156 fix0 = _mm_setzero_pd();
157 fiy0 = _mm_setzero_pd();
158 fiz0 = _mm_setzero_pd();
160 /* Load parameters for i particles */
161 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
162 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
164 /* Reset potential sums */
165 velecsum = _mm_setzero_pd();
166 vvdwsum = _mm_setzero_pd();
168 /* Start inner kernel loop */
169 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
172 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
178 /* load j atom coordinates */
179 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
182 /* Calculate displacement vector */
183 dx00 = _mm_sub_pd(ix0,jx0);
184 dy00 = _mm_sub_pd(iy0,jy0);
185 dz00 = _mm_sub_pd(iz0,jz0);
187 /* Calculate squared distance and things based on it */
188 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
190 rinv00 = gmx_mm_invsqrt_pd(rsq00);
192 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
194 /* Load parameters for j particles */
195 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
196 vdwjidx0A = 2*vdwtype[jnrA+0];
197 vdwjidx0B = 2*vdwtype[jnrB+0];
199 /**************************
200 * CALCULATE INTERACTIONS *
201 **************************/
203 if (gmx_mm_any_lt(rsq00,rcutoff2))
206 r00 = _mm_mul_pd(rsq00,rinv00);
208 /* Compute parameters for interactions between i and j atoms */
209 qq00 = _mm_mul_pd(iq0,jq0);
210 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
211 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
213 /* Calculate table index by multiplying r with table scale and truncate to integer */
214 rt = _mm_mul_pd(r00,vftabscale);
215 vfitab = _mm_cvttpd_epi32(rt);
216 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
217 vfitab = _mm_slli_epi32(vfitab,3);
219 /* REACTION-FIELD ELECTROSTATICS */
220 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
221 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
223 /* CUBIC SPLINE TABLE DISPERSION */
224 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
225 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
226 GMX_MM_TRANSPOSE2_PD(Y,F);
227 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
228 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
229 GMX_MM_TRANSPOSE2_PD(G,H);
230 Heps = _mm_mul_pd(vfeps,H);
231 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
232 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
233 vvdw6 = _mm_mul_pd(c6_00,VV);
234 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
235 fvdw6 = _mm_mul_pd(c6_00,FF);
237 /* CUBIC SPLINE TABLE REPULSION */
238 vfitab = _mm_add_epi32(vfitab,ifour);
239 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
240 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
241 GMX_MM_TRANSPOSE2_PD(Y,F);
242 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
243 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
244 GMX_MM_TRANSPOSE2_PD(G,H);
245 Heps = _mm_mul_pd(vfeps,H);
246 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
247 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
248 vvdw12 = _mm_mul_pd(c12_00,VV);
249 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
250 fvdw12 = _mm_mul_pd(c12_00,FF);
251 vvdw = _mm_add_pd(vvdw12,vvdw6);
252 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
254 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
256 /* Update potential sum for this i atom from the interaction with this j atom. */
257 velec = _mm_and_pd(velec,cutoff_mask);
258 velecsum = _mm_add_pd(velecsum,velec);
259 vvdw = _mm_and_pd(vvdw,cutoff_mask);
260 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
262 fscal = _mm_add_pd(felec,fvdw);
264 fscal = _mm_and_pd(fscal,cutoff_mask);
266 /* Calculate temporary vectorial force */
267 tx = _mm_mul_pd(fscal,dx00);
268 ty = _mm_mul_pd(fscal,dy00);
269 tz = _mm_mul_pd(fscal,dz00);
271 /* Update vectorial force */
272 fix0 = _mm_add_pd(fix0,tx);
273 fiy0 = _mm_add_pd(fiy0,ty);
274 fiz0 = _mm_add_pd(fiz0,tz);
276 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
280 /* Inner loop uses 72 flops */
287 j_coord_offsetA = DIM*jnrA;
289 /* load j atom coordinates */
290 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
293 /* Calculate displacement vector */
294 dx00 = _mm_sub_pd(ix0,jx0);
295 dy00 = _mm_sub_pd(iy0,jy0);
296 dz00 = _mm_sub_pd(iz0,jz0);
298 /* Calculate squared distance and things based on it */
299 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
301 rinv00 = gmx_mm_invsqrt_pd(rsq00);
303 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
305 /* Load parameters for j particles */
306 jq0 = _mm_load_sd(charge+jnrA+0);
307 vdwjidx0A = 2*vdwtype[jnrA+0];
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq00,rcutoff2))
316 r00 = _mm_mul_pd(rsq00,rinv00);
318 /* Compute parameters for interactions between i and j atoms */
319 qq00 = _mm_mul_pd(iq0,jq0);
320 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
322 /* Calculate table index by multiplying r with table scale and truncate to integer */
323 rt = _mm_mul_pd(r00,vftabscale);
324 vfitab = _mm_cvttpd_epi32(rt);
325 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
326 vfitab = _mm_slli_epi32(vfitab,3);
328 /* REACTION-FIELD ELECTROSTATICS */
329 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
330 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
332 /* CUBIC SPLINE TABLE DISPERSION */
333 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
334 F = _mm_setzero_pd();
335 GMX_MM_TRANSPOSE2_PD(Y,F);
336 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
337 H = _mm_setzero_pd();
338 GMX_MM_TRANSPOSE2_PD(G,H);
339 Heps = _mm_mul_pd(vfeps,H);
340 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
341 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
342 vvdw6 = _mm_mul_pd(c6_00,VV);
343 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
344 fvdw6 = _mm_mul_pd(c6_00,FF);
346 /* CUBIC SPLINE TABLE REPULSION */
347 vfitab = _mm_add_epi32(vfitab,ifour);
348 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
349 F = _mm_setzero_pd();
350 GMX_MM_TRANSPOSE2_PD(Y,F);
351 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
352 H = _mm_setzero_pd();
353 GMX_MM_TRANSPOSE2_PD(G,H);
354 Heps = _mm_mul_pd(vfeps,H);
355 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
356 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
357 vvdw12 = _mm_mul_pd(c12_00,VV);
358 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
359 fvdw12 = _mm_mul_pd(c12_00,FF);
360 vvdw = _mm_add_pd(vvdw12,vvdw6);
361 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
363 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velec = _mm_and_pd(velec,cutoff_mask);
367 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
368 velecsum = _mm_add_pd(velecsum,velec);
369 vvdw = _mm_and_pd(vvdw,cutoff_mask);
370 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
371 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
373 fscal = _mm_add_pd(felec,fvdw);
375 fscal = _mm_and_pd(fscal,cutoff_mask);
377 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
379 /* Calculate temporary vectorial force */
380 tx = _mm_mul_pd(fscal,dx00);
381 ty = _mm_mul_pd(fscal,dy00);
382 tz = _mm_mul_pd(fscal,dz00);
384 /* Update vectorial force */
385 fix0 = _mm_add_pd(fix0,tx);
386 fiy0 = _mm_add_pd(fiy0,ty);
387 fiz0 = _mm_add_pd(fiz0,tz);
389 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
393 /* Inner loop uses 72 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*72);
420 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse2_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_sse2_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;
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);
579 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
580 vfitab = _mm_slli_epi32(vfitab,3);
582 /* REACTION-FIELD ELECTROSTATICS */
583 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
585 /* CUBIC SPLINE TABLE DISPERSION */
586 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
587 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
588 GMX_MM_TRANSPOSE2_PD(Y,F);
589 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
590 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
591 GMX_MM_TRANSPOSE2_PD(G,H);
592 Heps = _mm_mul_pd(vfeps,H);
593 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
594 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
595 fvdw6 = _mm_mul_pd(c6_00,FF);
597 /* CUBIC SPLINE TABLE REPULSION */
598 vfitab = _mm_add_epi32(vfitab,ifour);
599 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
600 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
601 GMX_MM_TRANSPOSE2_PD(Y,F);
602 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
603 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
604 GMX_MM_TRANSPOSE2_PD(G,H);
605 Heps = _mm_mul_pd(vfeps,H);
606 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
607 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
608 fvdw12 = _mm_mul_pd(c12_00,FF);
609 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
611 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
613 fscal = _mm_add_pd(felec,fvdw);
615 fscal = _mm_and_pd(fscal,cutoff_mask);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_pd(fscal,dx00);
619 ty = _mm_mul_pd(fscal,dy00);
620 tz = _mm_mul_pd(fscal,dz00);
622 /* Update vectorial force */
623 fix0 = _mm_add_pd(fix0,tx);
624 fiy0 = _mm_add_pd(fiy0,ty);
625 fiz0 = _mm_add_pd(fiz0,tz);
627 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
631 /* Inner loop uses 57 flops */
638 j_coord_offsetA = DIM*jnrA;
640 /* load j atom coordinates */
641 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
644 /* Calculate displacement vector */
645 dx00 = _mm_sub_pd(ix0,jx0);
646 dy00 = _mm_sub_pd(iy0,jy0);
647 dz00 = _mm_sub_pd(iz0,jz0);
649 /* Calculate squared distance and things based on it */
650 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
652 rinv00 = gmx_mm_invsqrt_pd(rsq00);
654 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
656 /* Load parameters for j particles */
657 jq0 = _mm_load_sd(charge+jnrA+0);
658 vdwjidx0A = 2*vdwtype[jnrA+0];
660 /**************************
661 * CALCULATE INTERACTIONS *
662 **************************/
664 if (gmx_mm_any_lt(rsq00,rcutoff2))
667 r00 = _mm_mul_pd(rsq00,rinv00);
669 /* Compute parameters for interactions between i and j atoms */
670 qq00 = _mm_mul_pd(iq0,jq0);
671 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
673 /* Calculate table index by multiplying r with table scale and truncate to integer */
674 rt = _mm_mul_pd(r00,vftabscale);
675 vfitab = _mm_cvttpd_epi32(rt);
676 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
677 vfitab = _mm_slli_epi32(vfitab,3);
679 /* REACTION-FIELD ELECTROSTATICS */
680 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
682 /* CUBIC SPLINE TABLE DISPERSION */
683 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
684 F = _mm_setzero_pd();
685 GMX_MM_TRANSPOSE2_PD(Y,F);
686 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
687 H = _mm_setzero_pd();
688 GMX_MM_TRANSPOSE2_PD(G,H);
689 Heps = _mm_mul_pd(vfeps,H);
690 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
691 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
692 fvdw6 = _mm_mul_pd(c6_00,FF);
694 /* CUBIC SPLINE TABLE REPULSION */
695 vfitab = _mm_add_epi32(vfitab,ifour);
696 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
697 F = _mm_setzero_pd();
698 GMX_MM_TRANSPOSE2_PD(Y,F);
699 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
700 H = _mm_setzero_pd();
701 GMX_MM_TRANSPOSE2_PD(G,H);
702 Heps = _mm_mul_pd(vfeps,H);
703 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
704 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
705 fvdw12 = _mm_mul_pd(c12_00,FF);
706 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
708 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
710 fscal = _mm_add_pd(felec,fvdw);
712 fscal = _mm_and_pd(fscal,cutoff_mask);
714 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
716 /* Calculate temporary vectorial force */
717 tx = _mm_mul_pd(fscal,dx00);
718 ty = _mm_mul_pd(fscal,dy00);
719 tz = _mm_mul_pd(fscal,dz00);
721 /* Update vectorial force */
722 fix0 = _mm_add_pd(fix0,tx);
723 fiy0 = _mm_add_pd(fiy0,ty);
724 fiz0 = _mm_add_pd(fiz0,tz);
726 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
730 /* Inner loop uses 57 flops */
733 /* End of innermost loop */
735 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
736 f+i_coord_offset,fshift+i_shift_offset);
738 /* Increment number of inner iterations */
739 inneriter += j_index_end - j_index_start;
741 /* Outer loop uses 7 flops */
744 /* Increment number of outer iterations */
747 /* Update outer/inner flops */
749 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*57);