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36 * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse2_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_sse2_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;
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);
214 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
215 vfitab = _mm_slli_epi32(vfitab,3);
217 /* REACTION-FIELD ELECTROSTATICS */
218 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
219 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
221 /* CUBIC SPLINE TABLE DISPERSION */
222 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
223 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
224 GMX_MM_TRANSPOSE2_PD(Y,F);
225 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
226 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
227 GMX_MM_TRANSPOSE2_PD(G,H);
228 Heps = _mm_mul_pd(vfeps,H);
229 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
230 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
231 vvdw6 = _mm_mul_pd(c6_00,VV);
232 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
233 fvdw6 = _mm_mul_pd(c6_00,FF);
235 /* CUBIC SPLINE TABLE REPULSION */
236 vfitab = _mm_add_epi32(vfitab,ifour);
237 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
238 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
239 GMX_MM_TRANSPOSE2_PD(Y,F);
240 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
241 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
242 GMX_MM_TRANSPOSE2_PD(G,H);
243 Heps = _mm_mul_pd(vfeps,H);
244 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
245 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
246 vvdw12 = _mm_mul_pd(c12_00,VV);
247 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
248 fvdw12 = _mm_mul_pd(c12_00,FF);
249 vvdw = _mm_add_pd(vvdw12,vvdw6);
250 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
252 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
254 /* Update potential sum for this i atom from the interaction with this j atom. */
255 velec = _mm_and_pd(velec,cutoff_mask);
256 velecsum = _mm_add_pd(velecsum,velec);
257 vvdw = _mm_and_pd(vvdw,cutoff_mask);
258 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
260 fscal = _mm_add_pd(felec,fvdw);
262 fscal = _mm_and_pd(fscal,cutoff_mask);
264 /* Calculate temporary vectorial force */
265 tx = _mm_mul_pd(fscal,dx00);
266 ty = _mm_mul_pd(fscal,dy00);
267 tz = _mm_mul_pd(fscal,dz00);
269 /* Update vectorial force */
270 fix0 = _mm_add_pd(fix0,tx);
271 fiy0 = _mm_add_pd(fiy0,ty);
272 fiz0 = _mm_add_pd(fiz0,tz);
274 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
278 /* Inner loop uses 72 flops */
285 j_coord_offsetA = DIM*jnrA;
287 /* load j atom coordinates */
288 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
291 /* Calculate displacement vector */
292 dx00 = _mm_sub_pd(ix0,jx0);
293 dy00 = _mm_sub_pd(iy0,jy0);
294 dz00 = _mm_sub_pd(iz0,jz0);
296 /* Calculate squared distance and things based on it */
297 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
299 rinv00 = gmx_mm_invsqrt_pd(rsq00);
301 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
303 /* Load parameters for j particles */
304 jq0 = _mm_load_sd(charge+jnrA+0);
305 vdwjidx0A = 2*vdwtype[jnrA+0];
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 if (gmx_mm_any_lt(rsq00,rcutoff2))
314 r00 = _mm_mul_pd(rsq00,rinv00);
316 /* Compute parameters for interactions between i and j atoms */
317 qq00 = _mm_mul_pd(iq0,jq0);
318 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
320 /* Calculate table index by multiplying r with table scale and truncate to integer */
321 rt = _mm_mul_pd(r00,vftabscale);
322 vfitab = _mm_cvttpd_epi32(rt);
323 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
324 vfitab = _mm_slli_epi32(vfitab,3);
326 /* REACTION-FIELD ELECTROSTATICS */
327 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
328 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
330 /* CUBIC SPLINE TABLE DISPERSION */
331 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
332 F = _mm_setzero_pd();
333 GMX_MM_TRANSPOSE2_PD(Y,F);
334 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
335 H = _mm_setzero_pd();
336 GMX_MM_TRANSPOSE2_PD(G,H);
337 Heps = _mm_mul_pd(vfeps,H);
338 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
339 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
340 vvdw6 = _mm_mul_pd(c6_00,VV);
341 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
342 fvdw6 = _mm_mul_pd(c6_00,FF);
344 /* CUBIC SPLINE TABLE REPULSION */
345 vfitab = _mm_add_epi32(vfitab,ifour);
346 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
347 F = _mm_setzero_pd();
348 GMX_MM_TRANSPOSE2_PD(Y,F);
349 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
350 H = _mm_setzero_pd();
351 GMX_MM_TRANSPOSE2_PD(G,H);
352 Heps = _mm_mul_pd(vfeps,H);
353 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
354 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
355 vvdw12 = _mm_mul_pd(c12_00,VV);
356 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
357 fvdw12 = _mm_mul_pd(c12_00,FF);
358 vvdw = _mm_add_pd(vvdw12,vvdw6);
359 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
361 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm_and_pd(velec,cutoff_mask);
365 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
366 velecsum = _mm_add_pd(velecsum,velec);
367 vvdw = _mm_and_pd(vvdw,cutoff_mask);
368 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
369 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
371 fscal = _mm_add_pd(felec,fvdw);
373 fscal = _mm_and_pd(fscal,cutoff_mask);
375 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_pd(fscal,dx00);
379 ty = _mm_mul_pd(fscal,dy00);
380 tz = _mm_mul_pd(fscal,dz00);
382 /* Update vectorial force */
383 fix0 = _mm_add_pd(fix0,tx);
384 fiy0 = _mm_add_pd(fiy0,ty);
385 fiz0 = _mm_add_pd(fiz0,tz);
387 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
391 /* Inner loop uses 72 flops */
394 /* End of innermost loop */
396 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
397 f+i_coord_offset,fshift+i_shift_offset);
400 /* Update potential energies */
401 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
402 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
404 /* Increment number of inner iterations */
405 inneriter += j_index_end - j_index_start;
407 /* Outer loop uses 9 flops */
410 /* Increment number of outer iterations */
413 /* Update outer/inner flops */
415 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*72);
418 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse2_double
419 * Electrostatics interaction: ReactionField
420 * VdW interaction: CubicSplineTable
421 * Geometry: Particle-Particle
422 * Calculate force/pot: Force
425 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse2_double
426 (t_nblist * gmx_restrict nlist,
427 rvec * gmx_restrict xx,
428 rvec * gmx_restrict ff,
429 t_forcerec * gmx_restrict fr,
430 t_mdatoms * gmx_restrict mdatoms,
431 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
432 t_nrnb * gmx_restrict nrnb)
434 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
435 * just 0 for non-waters.
436 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
437 * jnr indices corresponding to data put in the four positions in the SIMD register.
439 int i_shift_offset,i_coord_offset,outeriter,inneriter;
440 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
442 int j_coord_offsetA,j_coord_offsetB;
443 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
445 real *shiftvec,*fshift,*x,*f;
446 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
448 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
449 int vdwjidx0A,vdwjidx0B;
450 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
451 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
452 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
455 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
458 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
459 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
461 __m128i ifour = _mm_set1_epi32(4);
462 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
464 __m128d dummy_mask,cutoff_mask;
465 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
466 __m128d one = _mm_set1_pd(1.0);
467 __m128d two = _mm_set1_pd(2.0);
473 jindex = nlist->jindex;
475 shiftidx = nlist->shift;
477 shiftvec = fr->shift_vec[0];
478 fshift = fr->fshift[0];
479 facel = _mm_set1_pd(fr->epsfac);
480 charge = mdatoms->chargeA;
481 krf = _mm_set1_pd(fr->ic->k_rf);
482 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
483 crf = _mm_set1_pd(fr->ic->c_rf);
484 nvdwtype = fr->ntype;
486 vdwtype = mdatoms->typeA;
488 vftab = kernel_data->table_vdw->data;
489 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
491 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
492 rcutoff_scalar = fr->rcoulomb;
493 rcutoff = _mm_set1_pd(rcutoff_scalar);
494 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
496 /* Avoid stupid compiler warnings */
504 /* Start outer loop over neighborlists */
505 for(iidx=0; iidx<nri; iidx++)
507 /* Load shift vector for this list */
508 i_shift_offset = DIM*shiftidx[iidx];
510 /* Load limits for loop over neighbors */
511 j_index_start = jindex[iidx];
512 j_index_end = jindex[iidx+1];
514 /* Get outer coordinate index */
516 i_coord_offset = DIM*inr;
518 /* Load i particle coords and add shift vector */
519 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
521 fix0 = _mm_setzero_pd();
522 fiy0 = _mm_setzero_pd();
523 fiz0 = _mm_setzero_pd();
525 /* Load parameters for i particles */
526 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
527 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
529 /* Start inner kernel loop */
530 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
533 /* Get j neighbor index, and coordinate index */
536 j_coord_offsetA = DIM*jnrA;
537 j_coord_offsetB = DIM*jnrB;
539 /* load j atom coordinates */
540 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
543 /* Calculate displacement vector */
544 dx00 = _mm_sub_pd(ix0,jx0);
545 dy00 = _mm_sub_pd(iy0,jy0);
546 dz00 = _mm_sub_pd(iz0,jz0);
548 /* Calculate squared distance and things based on it */
549 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
551 rinv00 = gmx_mm_invsqrt_pd(rsq00);
553 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
555 /* Load parameters for j particles */
556 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
557 vdwjidx0A = 2*vdwtype[jnrA+0];
558 vdwjidx0B = 2*vdwtype[jnrB+0];
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 if (gmx_mm_any_lt(rsq00,rcutoff2))
567 r00 = _mm_mul_pd(rsq00,rinv00);
569 /* Compute parameters for interactions between i and j atoms */
570 qq00 = _mm_mul_pd(iq0,jq0);
571 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
572 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
574 /* Calculate table index by multiplying r with table scale and truncate to integer */
575 rt = _mm_mul_pd(r00,vftabscale);
576 vfitab = _mm_cvttpd_epi32(rt);
577 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
578 vfitab = _mm_slli_epi32(vfitab,3);
580 /* REACTION-FIELD ELECTROSTATICS */
581 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
583 /* CUBIC SPLINE TABLE DISPERSION */
584 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
585 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
586 GMX_MM_TRANSPOSE2_PD(Y,F);
587 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
588 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
589 GMX_MM_TRANSPOSE2_PD(G,H);
590 Heps = _mm_mul_pd(vfeps,H);
591 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
592 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
593 fvdw6 = _mm_mul_pd(c6_00,FF);
595 /* CUBIC SPLINE TABLE REPULSION */
596 vfitab = _mm_add_epi32(vfitab,ifour);
597 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
598 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
599 GMX_MM_TRANSPOSE2_PD(Y,F);
600 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
601 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
602 GMX_MM_TRANSPOSE2_PD(G,H);
603 Heps = _mm_mul_pd(vfeps,H);
604 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
605 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
606 fvdw12 = _mm_mul_pd(c12_00,FF);
607 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
609 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
611 fscal = _mm_add_pd(felec,fvdw);
613 fscal = _mm_and_pd(fscal,cutoff_mask);
615 /* Calculate temporary vectorial force */
616 tx = _mm_mul_pd(fscal,dx00);
617 ty = _mm_mul_pd(fscal,dy00);
618 tz = _mm_mul_pd(fscal,dz00);
620 /* Update vectorial force */
621 fix0 = _mm_add_pd(fix0,tx);
622 fiy0 = _mm_add_pd(fiy0,ty);
623 fiz0 = _mm_add_pd(fiz0,tz);
625 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
629 /* Inner loop uses 57 flops */
636 j_coord_offsetA = DIM*jnrA;
638 /* load j atom coordinates */
639 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
642 /* Calculate displacement vector */
643 dx00 = _mm_sub_pd(ix0,jx0);
644 dy00 = _mm_sub_pd(iy0,jy0);
645 dz00 = _mm_sub_pd(iz0,jz0);
647 /* Calculate squared distance and things based on it */
648 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
650 rinv00 = gmx_mm_invsqrt_pd(rsq00);
652 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
654 /* Load parameters for j particles */
655 jq0 = _mm_load_sd(charge+jnrA+0);
656 vdwjidx0A = 2*vdwtype[jnrA+0];
658 /**************************
659 * CALCULATE INTERACTIONS *
660 **************************/
662 if (gmx_mm_any_lt(rsq00,rcutoff2))
665 r00 = _mm_mul_pd(rsq00,rinv00);
667 /* Compute parameters for interactions between i and j atoms */
668 qq00 = _mm_mul_pd(iq0,jq0);
669 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
671 /* Calculate table index by multiplying r with table scale and truncate to integer */
672 rt = _mm_mul_pd(r00,vftabscale);
673 vfitab = _mm_cvttpd_epi32(rt);
674 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
675 vfitab = _mm_slli_epi32(vfitab,3);
677 /* REACTION-FIELD ELECTROSTATICS */
678 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
680 /* CUBIC SPLINE TABLE DISPERSION */
681 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
682 F = _mm_setzero_pd();
683 GMX_MM_TRANSPOSE2_PD(Y,F);
684 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
685 H = _mm_setzero_pd();
686 GMX_MM_TRANSPOSE2_PD(G,H);
687 Heps = _mm_mul_pd(vfeps,H);
688 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
689 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
690 fvdw6 = _mm_mul_pd(c6_00,FF);
692 /* CUBIC SPLINE TABLE REPULSION */
693 vfitab = _mm_add_epi32(vfitab,ifour);
694 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
695 F = _mm_setzero_pd();
696 GMX_MM_TRANSPOSE2_PD(Y,F);
697 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
698 H = _mm_setzero_pd();
699 GMX_MM_TRANSPOSE2_PD(G,H);
700 Heps = _mm_mul_pd(vfeps,H);
701 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
702 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
703 fvdw12 = _mm_mul_pd(c12_00,FF);
704 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
706 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
708 fscal = _mm_add_pd(felec,fvdw);
710 fscal = _mm_and_pd(fscal,cutoff_mask);
712 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
714 /* Calculate temporary vectorial force */
715 tx = _mm_mul_pd(fscal,dx00);
716 ty = _mm_mul_pd(fscal,dy00);
717 tz = _mm_mul_pd(fscal,dz00);
719 /* Update vectorial force */
720 fix0 = _mm_add_pd(fix0,tx);
721 fiy0 = _mm_add_pd(fiy0,ty);
722 fiz0 = _mm_add_pd(fiz0,tz);
724 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
728 /* Inner loop uses 57 flops */
731 /* End of innermost loop */
733 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
734 f+i_coord_offset,fshift+i_shift_offset);
736 /* Increment number of inner iterations */
737 inneriter += j_index_end - j_index_start;
739 /* Outer loop uses 7 flops */
742 /* Increment number of outer iterations */
745 /* Update outer/inner flops */
747 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*57);