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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_avx_256_single
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,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
89 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m256 dummy_mask,cutoff_mask;
94 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
95 __m256 one = _mm256_set1_ps(1.0);
96 __m256 two = _mm256_set1_ps(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm256_set1_ps(fr->epsfac);
109 charge = mdatoms->chargeA;
111 /* Avoid stupid compiler warnings */
112 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
125 for(iidx=0;iidx<4*DIM;iidx++)
130 /* Start outer loop over neighborlists */
131 for(iidx=0; iidx<nri; iidx++)
133 /* Load shift vector for this list */
134 i_shift_offset = DIM*shiftidx[iidx];
136 /* Load limits for loop over neighbors */
137 j_index_start = jindex[iidx];
138 j_index_end = jindex[iidx+1];
140 /* Get outer coordinate index */
142 i_coord_offset = DIM*inr;
144 /* Load i particle coords and add shift vector */
145 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
147 fix0 = _mm256_setzero_ps();
148 fiy0 = _mm256_setzero_ps();
149 fiz0 = _mm256_setzero_ps();
151 /* Load parameters for i particles */
152 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
154 /* Reset potential sums */
155 velecsum = _mm256_setzero_ps();
157 /* Start inner kernel loop */
158 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
161 /* 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;
174 j_coord_offsetE = DIM*jnrE;
175 j_coord_offsetF = DIM*jnrF;
176 j_coord_offsetG = DIM*jnrG;
177 j_coord_offsetH = DIM*jnrH;
179 /* load j atom coordinates */
180 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
181 x+j_coord_offsetC,x+j_coord_offsetD,
182 x+j_coord_offsetE,x+j_coord_offsetF,
183 x+j_coord_offsetG,x+j_coord_offsetH,
186 /* Calculate displacement vector */
187 dx00 = _mm256_sub_ps(ix0,jx0);
188 dy00 = _mm256_sub_ps(iy0,jy0);
189 dz00 = _mm256_sub_ps(iz0,jz0);
191 /* Calculate squared distance and things based on it */
192 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
194 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
196 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
198 /* Load parameters for j particles */
199 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
200 charge+jnrC+0,charge+jnrD+0,
201 charge+jnrE+0,charge+jnrF+0,
202 charge+jnrG+0,charge+jnrH+0);
204 /**************************
205 * CALCULATE INTERACTIONS *
206 **************************/
208 /* Compute parameters for interactions between i and j atoms */
209 qq00 = _mm256_mul_ps(iq0,jq0);
211 /* COULOMB ELECTROSTATICS */
212 velec = _mm256_mul_ps(qq00,rinv00);
213 felec = _mm256_mul_ps(velec,rinvsq00);
215 /* Update potential sum for this i atom from the interaction with this j atom. */
216 velecsum = _mm256_add_ps(velecsum,velec);
220 /* Calculate temporary vectorial force */
221 tx = _mm256_mul_ps(fscal,dx00);
222 ty = _mm256_mul_ps(fscal,dy00);
223 tz = _mm256_mul_ps(fscal,dz00);
225 /* Update vectorial force */
226 fix0 = _mm256_add_ps(fix0,tx);
227 fiy0 = _mm256_add_ps(fiy0,ty);
228 fiz0 = _mm256_add_ps(fiz0,tz);
230 fjptrA = f+j_coord_offsetA;
231 fjptrB = f+j_coord_offsetB;
232 fjptrC = f+j_coord_offsetC;
233 fjptrD = f+j_coord_offsetD;
234 fjptrE = f+j_coord_offsetE;
235 fjptrF = f+j_coord_offsetF;
236 fjptrG = f+j_coord_offsetG;
237 fjptrH = f+j_coord_offsetH;
238 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
240 /* Inner loop uses 27 flops */
246 /* Get j neighbor index, and coordinate index */
247 jnrlistA = jjnr[jidx];
248 jnrlistB = jjnr[jidx+1];
249 jnrlistC = jjnr[jidx+2];
250 jnrlistD = jjnr[jidx+3];
251 jnrlistE = jjnr[jidx+4];
252 jnrlistF = jjnr[jidx+5];
253 jnrlistG = jjnr[jidx+6];
254 jnrlistH = jjnr[jidx+7];
255 /* Sign of each element will be negative for non-real atoms.
256 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
257 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
259 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
260 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
262 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
263 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
264 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
265 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
266 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
267 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
268 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
269 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
270 j_coord_offsetA = DIM*jnrA;
271 j_coord_offsetB = DIM*jnrB;
272 j_coord_offsetC = DIM*jnrC;
273 j_coord_offsetD = DIM*jnrD;
274 j_coord_offsetE = DIM*jnrE;
275 j_coord_offsetF = DIM*jnrF;
276 j_coord_offsetG = DIM*jnrG;
277 j_coord_offsetH = DIM*jnrH;
279 /* load j atom coordinates */
280 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
281 x+j_coord_offsetC,x+j_coord_offsetD,
282 x+j_coord_offsetE,x+j_coord_offsetF,
283 x+j_coord_offsetG,x+j_coord_offsetH,
286 /* Calculate displacement vector */
287 dx00 = _mm256_sub_ps(ix0,jx0);
288 dy00 = _mm256_sub_ps(iy0,jy0);
289 dz00 = _mm256_sub_ps(iz0,jz0);
291 /* Calculate squared distance and things based on it */
292 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
294 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
296 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
298 /* Load parameters for j particles */
299 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
300 charge+jnrC+0,charge+jnrD+0,
301 charge+jnrE+0,charge+jnrF+0,
302 charge+jnrG+0,charge+jnrH+0);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 /* Compute parameters for interactions between i and j atoms */
309 qq00 = _mm256_mul_ps(iq0,jq0);
311 /* COULOMB ELECTROSTATICS */
312 velec = _mm256_mul_ps(qq00,rinv00);
313 felec = _mm256_mul_ps(velec,rinvsq00);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velec = _mm256_andnot_ps(dummy_mask,velec);
317 velecsum = _mm256_add_ps(velecsum,velec);
321 fscal = _mm256_andnot_ps(dummy_mask,fscal);
323 /* Calculate temporary vectorial force */
324 tx = _mm256_mul_ps(fscal,dx00);
325 ty = _mm256_mul_ps(fscal,dy00);
326 tz = _mm256_mul_ps(fscal,dz00);
328 /* Update vectorial force */
329 fix0 = _mm256_add_ps(fix0,tx);
330 fiy0 = _mm256_add_ps(fiy0,ty);
331 fiz0 = _mm256_add_ps(fiz0,tz);
333 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
334 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
335 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
336 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
337 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
338 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
339 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
340 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
341 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
343 /* Inner loop uses 27 flops */
346 /* End of innermost loop */
348 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
349 f+i_coord_offset,fshift+i_shift_offset);
352 /* Update potential energies */
353 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
355 /* Increment number of inner iterations */
356 inneriter += j_index_end - j_index_start;
358 /* Outer loop uses 8 flops */
361 /* Increment number of outer iterations */
364 /* Update outer/inner flops */
366 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*27);
369 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_256_single
370 * Electrostatics interaction: Coulomb
371 * VdW interaction: None
372 * Geometry: Particle-Particle
373 * Calculate force/pot: Force
376 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_256_single
377 (t_nblist * gmx_restrict nlist,
378 rvec * gmx_restrict xx,
379 rvec * gmx_restrict ff,
380 t_forcerec * gmx_restrict fr,
381 t_mdatoms * gmx_restrict mdatoms,
382 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
383 t_nrnb * gmx_restrict nrnb)
385 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
386 * just 0 for non-waters.
387 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
388 * jnr indices corresponding to data put in the four positions in the SIMD register.
390 int i_shift_offset,i_coord_offset,outeriter,inneriter;
391 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
392 int jnrA,jnrB,jnrC,jnrD;
393 int jnrE,jnrF,jnrG,jnrH;
394 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
395 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
396 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
397 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
398 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
400 real *shiftvec,*fshift,*x,*f;
401 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
403 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
404 real * vdwioffsetptr0;
405 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
406 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
407 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
408 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
409 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
411 __m256 dummy_mask,cutoff_mask;
412 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
413 __m256 one = _mm256_set1_ps(1.0);
414 __m256 two = _mm256_set1_ps(2.0);
420 jindex = nlist->jindex;
422 shiftidx = nlist->shift;
424 shiftvec = fr->shift_vec[0];
425 fshift = fr->fshift[0];
426 facel = _mm256_set1_ps(fr->epsfac);
427 charge = mdatoms->chargeA;
429 /* Avoid stupid compiler warnings */
430 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
443 for(iidx=0;iidx<4*DIM;iidx++)
448 /* Start outer loop over neighborlists */
449 for(iidx=0; iidx<nri; iidx++)
451 /* Load shift vector for this list */
452 i_shift_offset = DIM*shiftidx[iidx];
454 /* Load limits for loop over neighbors */
455 j_index_start = jindex[iidx];
456 j_index_end = jindex[iidx+1];
458 /* Get outer coordinate index */
460 i_coord_offset = DIM*inr;
462 /* Load i particle coords and add shift vector */
463 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
465 fix0 = _mm256_setzero_ps();
466 fiy0 = _mm256_setzero_ps();
467 fiz0 = _mm256_setzero_ps();
469 /* Load parameters for i particles */
470 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
472 /* Start inner kernel loop */
473 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
476 /* 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;
489 j_coord_offsetE = DIM*jnrE;
490 j_coord_offsetF = DIM*jnrF;
491 j_coord_offsetG = DIM*jnrG;
492 j_coord_offsetH = DIM*jnrH;
494 /* load j atom coordinates */
495 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
496 x+j_coord_offsetC,x+j_coord_offsetD,
497 x+j_coord_offsetE,x+j_coord_offsetF,
498 x+j_coord_offsetG,x+j_coord_offsetH,
501 /* Calculate displacement vector */
502 dx00 = _mm256_sub_ps(ix0,jx0);
503 dy00 = _mm256_sub_ps(iy0,jy0);
504 dz00 = _mm256_sub_ps(iz0,jz0);
506 /* Calculate squared distance and things based on it */
507 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
509 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
511 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
513 /* Load parameters for j particles */
514 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
515 charge+jnrC+0,charge+jnrD+0,
516 charge+jnrE+0,charge+jnrF+0,
517 charge+jnrG+0,charge+jnrH+0);
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
523 /* Compute parameters for interactions between i and j atoms */
524 qq00 = _mm256_mul_ps(iq0,jq0);
526 /* COULOMB ELECTROSTATICS */
527 velec = _mm256_mul_ps(qq00,rinv00);
528 felec = _mm256_mul_ps(velec,rinvsq00);
532 /* Calculate temporary vectorial force */
533 tx = _mm256_mul_ps(fscal,dx00);
534 ty = _mm256_mul_ps(fscal,dy00);
535 tz = _mm256_mul_ps(fscal,dz00);
537 /* Update vectorial force */
538 fix0 = _mm256_add_ps(fix0,tx);
539 fiy0 = _mm256_add_ps(fiy0,ty);
540 fiz0 = _mm256_add_ps(fiz0,tz);
542 fjptrA = f+j_coord_offsetA;
543 fjptrB = f+j_coord_offsetB;
544 fjptrC = f+j_coord_offsetC;
545 fjptrD = f+j_coord_offsetD;
546 fjptrE = f+j_coord_offsetE;
547 fjptrF = f+j_coord_offsetF;
548 fjptrG = f+j_coord_offsetG;
549 fjptrH = f+j_coord_offsetH;
550 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
552 /* Inner loop uses 26 flops */
558 /* Get j neighbor index, and coordinate index */
559 jnrlistA = jjnr[jidx];
560 jnrlistB = jjnr[jidx+1];
561 jnrlistC = jjnr[jidx+2];
562 jnrlistD = jjnr[jidx+3];
563 jnrlistE = jjnr[jidx+4];
564 jnrlistF = jjnr[jidx+5];
565 jnrlistG = jjnr[jidx+6];
566 jnrlistH = jjnr[jidx+7];
567 /* Sign of each element will be negative for non-real atoms.
568 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
569 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
571 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
572 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
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 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
579 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
580 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
581 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
582 j_coord_offsetA = DIM*jnrA;
583 j_coord_offsetB = DIM*jnrB;
584 j_coord_offsetC = DIM*jnrC;
585 j_coord_offsetD = DIM*jnrD;
586 j_coord_offsetE = DIM*jnrE;
587 j_coord_offsetF = DIM*jnrF;
588 j_coord_offsetG = DIM*jnrG;
589 j_coord_offsetH = DIM*jnrH;
591 /* load j atom coordinates */
592 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
593 x+j_coord_offsetC,x+j_coord_offsetD,
594 x+j_coord_offsetE,x+j_coord_offsetF,
595 x+j_coord_offsetG,x+j_coord_offsetH,
598 /* Calculate displacement vector */
599 dx00 = _mm256_sub_ps(ix0,jx0);
600 dy00 = _mm256_sub_ps(iy0,jy0);
601 dz00 = _mm256_sub_ps(iz0,jz0);
603 /* Calculate squared distance and things based on it */
604 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
606 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
608 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
610 /* Load parameters for j particles */
611 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
612 charge+jnrC+0,charge+jnrD+0,
613 charge+jnrE+0,charge+jnrF+0,
614 charge+jnrG+0,charge+jnrH+0);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 /* Compute parameters for interactions between i and j atoms */
621 qq00 = _mm256_mul_ps(iq0,jq0);
623 /* COULOMB ELECTROSTATICS */
624 velec = _mm256_mul_ps(qq00,rinv00);
625 felec = _mm256_mul_ps(velec,rinvsq00);
629 fscal = _mm256_andnot_ps(dummy_mask,fscal);
631 /* Calculate temporary vectorial force */
632 tx = _mm256_mul_ps(fscal,dx00);
633 ty = _mm256_mul_ps(fscal,dy00);
634 tz = _mm256_mul_ps(fscal,dz00);
636 /* Update vectorial force */
637 fix0 = _mm256_add_ps(fix0,tx);
638 fiy0 = _mm256_add_ps(fiy0,ty);
639 fiz0 = _mm256_add_ps(fiz0,tz);
641 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
642 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
643 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
644 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
645 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
646 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
647 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
648 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
649 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
651 /* Inner loop uses 26 flops */
654 /* End of innermost loop */
656 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
657 f+i_coord_offset,fshift+i_shift_offset);
659 /* Increment number of inner iterations */
660 inneriter += j_index_end - j_index_start;
662 /* Outer loop uses 7 flops */
665 /* Increment number of outer iterations */
668 /* Update outer/inner flops */
670 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*26);