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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: None
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128i ifour = _mm_set1_epi32(4);
95 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
97 __m256d dummy_mask,cutoff_mask;
98 __m128 tmpmask0,tmpmask1;
99 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
100 __m256d one = _mm256_set1_pd(1.0);
101 __m256d two = _mm256_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm256_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
116 vftab = kernel_data->table_elec->data;
117 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
119 /* Avoid stupid compiler warnings */
120 jnrA = jnrB = jnrC = jnrD = 0;
129 for(iidx=0;iidx<4*DIM;iidx++)
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
151 fix0 = _mm256_setzero_pd();
152 fiy0 = _mm256_setzero_pd();
153 fiz0 = _mm256_setzero_pd();
155 /* Load parameters for i particles */
156 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
158 /* Reset potential sums */
159 velecsum = _mm256_setzero_pd();
161 /* Start inner kernel loop */
162 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
165 /* Get j neighbor index, and coordinate index */
170 j_coord_offsetA = DIM*jnrA;
171 j_coord_offsetB = DIM*jnrB;
172 j_coord_offsetC = DIM*jnrC;
173 j_coord_offsetD = DIM*jnrD;
175 /* load j atom coordinates */
176 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
177 x+j_coord_offsetC,x+j_coord_offsetD,
180 /* Calculate displacement vector */
181 dx00 = _mm256_sub_pd(ix0,jx0);
182 dy00 = _mm256_sub_pd(iy0,jy0);
183 dz00 = _mm256_sub_pd(iz0,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
188 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
190 /* Load parameters for j particles */
191 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
192 charge+jnrC+0,charge+jnrD+0);
194 /**************************
195 * CALCULATE INTERACTIONS *
196 **************************/
198 r00 = _mm256_mul_pd(rsq00,rinv00);
200 /* Compute parameters for interactions between i and j atoms */
201 qq00 = _mm256_mul_pd(iq0,jq0);
203 /* Calculate table index by multiplying r with table scale and truncate to integer */
204 rt = _mm256_mul_pd(r00,vftabscale);
205 vfitab = _mm256_cvttpd_epi32(rt);
206 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
207 vfitab = _mm_slli_epi32(vfitab,2);
209 /* CUBIC SPLINE TABLE ELECTROSTATICS */
210 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
211 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
212 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
213 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
214 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
215 Heps = _mm256_mul_pd(vfeps,H);
216 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
217 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
218 velec = _mm256_mul_pd(qq00,VV);
219 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
220 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
222 /* Update potential sum for this i atom from the interaction with this j atom. */
223 velecsum = _mm256_add_pd(velecsum,velec);
227 /* Calculate temporary vectorial force */
228 tx = _mm256_mul_pd(fscal,dx00);
229 ty = _mm256_mul_pd(fscal,dy00);
230 tz = _mm256_mul_pd(fscal,dz00);
232 /* Update vectorial force */
233 fix0 = _mm256_add_pd(fix0,tx);
234 fiy0 = _mm256_add_pd(fiy0,ty);
235 fiz0 = _mm256_add_pd(fiz0,tz);
237 fjptrA = f+j_coord_offsetA;
238 fjptrB = f+j_coord_offsetB;
239 fjptrC = f+j_coord_offsetC;
240 fjptrD = f+j_coord_offsetD;
241 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
243 /* Inner loop uses 43 flops */
249 /* Get j neighbor index, and coordinate index */
250 jnrlistA = jjnr[jidx];
251 jnrlistB = jjnr[jidx+1];
252 jnrlistC = jjnr[jidx+2];
253 jnrlistD = jjnr[jidx+3];
254 /* Sign of each element will be negative for non-real atoms.
255 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
256 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
258 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
260 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
261 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
262 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
264 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
265 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
266 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
267 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
268 j_coord_offsetA = DIM*jnrA;
269 j_coord_offsetB = DIM*jnrB;
270 j_coord_offsetC = DIM*jnrC;
271 j_coord_offsetD = DIM*jnrD;
273 /* load j atom coordinates */
274 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
275 x+j_coord_offsetC,x+j_coord_offsetD,
278 /* Calculate displacement vector */
279 dx00 = _mm256_sub_pd(ix0,jx0);
280 dy00 = _mm256_sub_pd(iy0,jy0);
281 dz00 = _mm256_sub_pd(iz0,jz0);
283 /* Calculate squared distance and things based on it */
284 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
286 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
288 /* Load parameters for j particles */
289 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
290 charge+jnrC+0,charge+jnrD+0);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 r00 = _mm256_mul_pd(rsq00,rinv00);
297 r00 = _mm256_andnot_pd(dummy_mask,r00);
299 /* Compute parameters for interactions between i and j atoms */
300 qq00 = _mm256_mul_pd(iq0,jq0);
302 /* Calculate table index by multiplying r with table scale and truncate to integer */
303 rt = _mm256_mul_pd(r00,vftabscale);
304 vfitab = _mm256_cvttpd_epi32(rt);
305 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
306 vfitab = _mm_slli_epi32(vfitab,2);
308 /* CUBIC SPLINE TABLE ELECTROSTATICS */
309 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
310 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
311 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
312 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
313 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
314 Heps = _mm256_mul_pd(vfeps,H);
315 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
316 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
317 velec = _mm256_mul_pd(qq00,VV);
318 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
319 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm256_andnot_pd(dummy_mask,velec);
323 velecsum = _mm256_add_pd(velecsum,velec);
327 fscal = _mm256_andnot_pd(dummy_mask,fscal);
329 /* Calculate temporary vectorial force */
330 tx = _mm256_mul_pd(fscal,dx00);
331 ty = _mm256_mul_pd(fscal,dy00);
332 tz = _mm256_mul_pd(fscal,dz00);
334 /* Update vectorial force */
335 fix0 = _mm256_add_pd(fix0,tx);
336 fiy0 = _mm256_add_pd(fiy0,ty);
337 fiz0 = _mm256_add_pd(fiz0,tz);
339 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
340 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
341 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
342 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
343 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
345 /* Inner loop uses 44 flops */
348 /* End of innermost loop */
350 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
351 f+i_coord_offset,fshift+i_shift_offset);
354 /* Update potential energies */
355 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
357 /* Increment number of inner iterations */
358 inneriter += j_index_end - j_index_start;
360 /* Outer loop uses 8 flops */
363 /* Increment number of outer iterations */
366 /* Update outer/inner flops */
368 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*44);
371 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_256_double
372 * Electrostatics interaction: CubicSplineTable
373 * VdW interaction: None
374 * Geometry: Particle-Particle
375 * Calculate force/pot: Force
378 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_256_double
379 (t_nblist * gmx_restrict nlist,
380 rvec * gmx_restrict xx,
381 rvec * gmx_restrict ff,
382 t_forcerec * gmx_restrict fr,
383 t_mdatoms * gmx_restrict mdatoms,
384 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
385 t_nrnb * gmx_restrict nrnb)
387 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
388 * just 0 for non-waters.
389 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
390 * jnr indices corresponding to data put in the four positions in the SIMD register.
392 int i_shift_offset,i_coord_offset,outeriter,inneriter;
393 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
394 int jnrA,jnrB,jnrC,jnrD;
395 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
396 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
397 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
398 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
400 real *shiftvec,*fshift,*x,*f;
401 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
403 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
404 real * vdwioffsetptr0;
405 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
406 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
407 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
408 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
409 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
412 __m128i ifour = _mm_set1_epi32(4);
413 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
415 __m256d dummy_mask,cutoff_mask;
416 __m128 tmpmask0,tmpmask1;
417 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
418 __m256d one = _mm256_set1_pd(1.0);
419 __m256d two = _mm256_set1_pd(2.0);
425 jindex = nlist->jindex;
427 shiftidx = nlist->shift;
429 shiftvec = fr->shift_vec[0];
430 fshift = fr->fshift[0];
431 facel = _mm256_set1_pd(fr->epsfac);
432 charge = mdatoms->chargeA;
434 vftab = kernel_data->table_elec->data;
435 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
437 /* Avoid stupid compiler warnings */
438 jnrA = jnrB = jnrC = jnrD = 0;
447 for(iidx=0;iidx<4*DIM;iidx++)
452 /* Start outer loop over neighborlists */
453 for(iidx=0; iidx<nri; iidx++)
455 /* Load shift vector for this list */
456 i_shift_offset = DIM*shiftidx[iidx];
458 /* Load limits for loop over neighbors */
459 j_index_start = jindex[iidx];
460 j_index_end = jindex[iidx+1];
462 /* Get outer coordinate index */
464 i_coord_offset = DIM*inr;
466 /* Load i particle coords and add shift vector */
467 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
469 fix0 = _mm256_setzero_pd();
470 fiy0 = _mm256_setzero_pd();
471 fiz0 = _mm256_setzero_pd();
473 /* Load parameters for i particles */
474 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
476 /* Start inner kernel loop */
477 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
480 /* Get j neighbor index, and coordinate index */
485 j_coord_offsetA = DIM*jnrA;
486 j_coord_offsetB = DIM*jnrB;
487 j_coord_offsetC = DIM*jnrC;
488 j_coord_offsetD = DIM*jnrD;
490 /* load j atom coordinates */
491 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
492 x+j_coord_offsetC,x+j_coord_offsetD,
495 /* Calculate displacement vector */
496 dx00 = _mm256_sub_pd(ix0,jx0);
497 dy00 = _mm256_sub_pd(iy0,jy0);
498 dz00 = _mm256_sub_pd(iz0,jz0);
500 /* Calculate squared distance and things based on it */
501 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
503 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
505 /* Load parameters for j particles */
506 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
507 charge+jnrC+0,charge+jnrD+0);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 r00 = _mm256_mul_pd(rsq00,rinv00);
515 /* Compute parameters for interactions between i and j atoms */
516 qq00 = _mm256_mul_pd(iq0,jq0);
518 /* Calculate table index by multiplying r with table scale and truncate to integer */
519 rt = _mm256_mul_pd(r00,vftabscale);
520 vfitab = _mm256_cvttpd_epi32(rt);
521 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
522 vfitab = _mm_slli_epi32(vfitab,2);
524 /* CUBIC SPLINE TABLE ELECTROSTATICS */
525 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
526 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
527 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
528 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
529 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
530 Heps = _mm256_mul_pd(vfeps,H);
531 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
532 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
533 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
537 /* Calculate temporary vectorial force */
538 tx = _mm256_mul_pd(fscal,dx00);
539 ty = _mm256_mul_pd(fscal,dy00);
540 tz = _mm256_mul_pd(fscal,dz00);
542 /* Update vectorial force */
543 fix0 = _mm256_add_pd(fix0,tx);
544 fiy0 = _mm256_add_pd(fiy0,ty);
545 fiz0 = _mm256_add_pd(fiz0,tz);
547 fjptrA = f+j_coord_offsetA;
548 fjptrB = f+j_coord_offsetB;
549 fjptrC = f+j_coord_offsetC;
550 fjptrD = f+j_coord_offsetD;
551 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
553 /* Inner loop uses 39 flops */
559 /* Get j neighbor index, and coordinate index */
560 jnrlistA = jjnr[jidx];
561 jnrlistB = jjnr[jidx+1];
562 jnrlistC = jjnr[jidx+2];
563 jnrlistD = jjnr[jidx+3];
564 /* Sign of each element will be negative for non-real atoms.
565 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
566 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
568 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
570 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
571 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
572 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
574 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
575 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
576 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
577 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
578 j_coord_offsetA = DIM*jnrA;
579 j_coord_offsetB = DIM*jnrB;
580 j_coord_offsetC = DIM*jnrC;
581 j_coord_offsetD = DIM*jnrD;
583 /* load j atom coordinates */
584 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
585 x+j_coord_offsetC,x+j_coord_offsetD,
588 /* Calculate displacement vector */
589 dx00 = _mm256_sub_pd(ix0,jx0);
590 dy00 = _mm256_sub_pd(iy0,jy0);
591 dz00 = _mm256_sub_pd(iz0,jz0);
593 /* Calculate squared distance and things based on it */
594 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
596 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
598 /* Load parameters for j particles */
599 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
600 charge+jnrC+0,charge+jnrD+0);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 r00 = _mm256_mul_pd(rsq00,rinv00);
607 r00 = _mm256_andnot_pd(dummy_mask,r00);
609 /* Compute parameters for interactions between i and j atoms */
610 qq00 = _mm256_mul_pd(iq0,jq0);
612 /* Calculate table index by multiplying r with table scale and truncate to integer */
613 rt = _mm256_mul_pd(r00,vftabscale);
614 vfitab = _mm256_cvttpd_epi32(rt);
615 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
616 vfitab = _mm_slli_epi32(vfitab,2);
618 /* CUBIC SPLINE TABLE ELECTROSTATICS */
619 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
620 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
621 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
622 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
623 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
624 Heps = _mm256_mul_pd(vfeps,H);
625 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
626 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
627 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
631 fscal = _mm256_andnot_pd(dummy_mask,fscal);
633 /* Calculate temporary vectorial force */
634 tx = _mm256_mul_pd(fscal,dx00);
635 ty = _mm256_mul_pd(fscal,dy00);
636 tz = _mm256_mul_pd(fscal,dz00);
638 /* Update vectorial force */
639 fix0 = _mm256_add_pd(fix0,tx);
640 fiy0 = _mm256_add_pd(fiy0,ty);
641 fiz0 = _mm256_add_pd(fiz0,tz);
643 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
644 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
645 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
646 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
647 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
649 /* Inner loop uses 40 flops */
652 /* End of innermost loop */
654 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
655 f+i_coord_offset,fshift+i_shift_offset);
657 /* Increment number of inner iterations */
658 inneriter += j_index_end - j_index_start;
660 /* Outer loop uses 7 flops */
663 /* Increment number of outer iterations */
666 /* Update outer/inner flops */
668 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*40);