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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwNone_GeomW3P1_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128i ewitab_lo,ewitab_hi;
103 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
106 __m256 dummy_mask,cutoff_mask;
107 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
108 __m256 one = _mm256_set1_ps(1.0);
109 __m256 two = _mm256_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
124 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
125 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
126 beta2 = _mm256_mul_ps(beta,beta);
127 beta3 = _mm256_mul_ps(beta,beta2);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
136 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
137 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
153 for(iidx=0;iidx<4*DIM;iidx++)
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
176 fix0 = _mm256_setzero_ps();
177 fiy0 = _mm256_setzero_ps();
178 fiz0 = _mm256_setzero_ps();
179 fix1 = _mm256_setzero_ps();
180 fiy1 = _mm256_setzero_ps();
181 fiz1 = _mm256_setzero_ps();
182 fix2 = _mm256_setzero_ps();
183 fiy2 = _mm256_setzero_ps();
184 fiz2 = _mm256_setzero_ps();
186 /* Reset potential sums */
187 velecsum = _mm256_setzero_ps();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
193 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
204 j_coord_offsetC = DIM*jnrC;
205 j_coord_offsetD = DIM*jnrD;
206 j_coord_offsetE = DIM*jnrE;
207 j_coord_offsetF = DIM*jnrF;
208 j_coord_offsetG = DIM*jnrG;
209 j_coord_offsetH = DIM*jnrH;
211 /* load j atom coordinates */
212 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
213 x+j_coord_offsetC,x+j_coord_offsetD,
214 x+j_coord_offsetE,x+j_coord_offsetF,
215 x+j_coord_offsetG,x+j_coord_offsetH,
218 /* Calculate displacement vector */
219 dx00 = _mm256_sub_ps(ix0,jx0);
220 dy00 = _mm256_sub_ps(iy0,jy0);
221 dz00 = _mm256_sub_ps(iz0,jz0);
222 dx10 = _mm256_sub_ps(ix1,jx0);
223 dy10 = _mm256_sub_ps(iy1,jy0);
224 dz10 = _mm256_sub_ps(iz1,jz0);
225 dx20 = _mm256_sub_ps(ix2,jx0);
226 dy20 = _mm256_sub_ps(iy2,jy0);
227 dz20 = _mm256_sub_ps(iz2,jz0);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
231 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
232 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
234 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
235 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
236 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
238 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
239 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
240 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
242 /* Load parameters for j particles */
243 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
244 charge+jnrC+0,charge+jnrD+0,
245 charge+jnrE+0,charge+jnrF+0,
246 charge+jnrG+0,charge+jnrH+0);
248 fjx0 = _mm256_setzero_ps();
249 fjy0 = _mm256_setzero_ps();
250 fjz0 = _mm256_setzero_ps();
252 /**************************
253 * CALCULATE INTERACTIONS *
254 **************************/
256 r00 = _mm256_mul_ps(rsq00,rinv00);
258 /* Compute parameters for interactions between i and j atoms */
259 qq00 = _mm256_mul_ps(iq0,jq0);
261 /* EWALD ELECTROSTATICS */
263 /* Analytical PME correction */
264 zeta2 = _mm256_mul_ps(beta2,rsq00);
265 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
266 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
267 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
268 felec = _mm256_mul_ps(qq00,felec);
269 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
270 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
271 velec = _mm256_sub_ps(rinv00,pmecorrV);
272 velec = _mm256_mul_ps(qq00,velec);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velecsum = _mm256_add_ps(velecsum,velec);
279 /* Calculate temporary vectorial force */
280 tx = _mm256_mul_ps(fscal,dx00);
281 ty = _mm256_mul_ps(fscal,dy00);
282 tz = _mm256_mul_ps(fscal,dz00);
284 /* Update vectorial force */
285 fix0 = _mm256_add_ps(fix0,tx);
286 fiy0 = _mm256_add_ps(fiy0,ty);
287 fiz0 = _mm256_add_ps(fiz0,tz);
289 fjx0 = _mm256_add_ps(fjx0,tx);
290 fjy0 = _mm256_add_ps(fjy0,ty);
291 fjz0 = _mm256_add_ps(fjz0,tz);
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 r10 = _mm256_mul_ps(rsq10,rinv10);
299 /* Compute parameters for interactions between i and j atoms */
300 qq10 = _mm256_mul_ps(iq1,jq0);
302 /* EWALD ELECTROSTATICS */
304 /* Analytical PME correction */
305 zeta2 = _mm256_mul_ps(beta2,rsq10);
306 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
307 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
308 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
309 felec = _mm256_mul_ps(qq10,felec);
310 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
311 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
312 velec = _mm256_sub_ps(rinv10,pmecorrV);
313 velec = _mm256_mul_ps(qq10,velec);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm256_add_ps(velecsum,velec);
320 /* Calculate temporary vectorial force */
321 tx = _mm256_mul_ps(fscal,dx10);
322 ty = _mm256_mul_ps(fscal,dy10);
323 tz = _mm256_mul_ps(fscal,dz10);
325 /* Update vectorial force */
326 fix1 = _mm256_add_ps(fix1,tx);
327 fiy1 = _mm256_add_ps(fiy1,ty);
328 fiz1 = _mm256_add_ps(fiz1,tz);
330 fjx0 = _mm256_add_ps(fjx0,tx);
331 fjy0 = _mm256_add_ps(fjy0,ty);
332 fjz0 = _mm256_add_ps(fjz0,tz);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 r20 = _mm256_mul_ps(rsq20,rinv20);
340 /* Compute parameters for interactions between i and j atoms */
341 qq20 = _mm256_mul_ps(iq2,jq0);
343 /* EWALD ELECTROSTATICS */
345 /* Analytical PME correction */
346 zeta2 = _mm256_mul_ps(beta2,rsq20);
347 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
348 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
349 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
350 felec = _mm256_mul_ps(qq20,felec);
351 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
352 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
353 velec = _mm256_sub_ps(rinv20,pmecorrV);
354 velec = _mm256_mul_ps(qq20,velec);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velecsum = _mm256_add_ps(velecsum,velec);
361 /* Calculate temporary vectorial force */
362 tx = _mm256_mul_ps(fscal,dx20);
363 ty = _mm256_mul_ps(fscal,dy20);
364 tz = _mm256_mul_ps(fscal,dz20);
366 /* Update vectorial force */
367 fix2 = _mm256_add_ps(fix2,tx);
368 fiy2 = _mm256_add_ps(fiy2,ty);
369 fiz2 = _mm256_add_ps(fiz2,tz);
371 fjx0 = _mm256_add_ps(fjx0,tx);
372 fjy0 = _mm256_add_ps(fjy0,ty);
373 fjz0 = _mm256_add_ps(fjz0,tz);
375 fjptrA = f+j_coord_offsetA;
376 fjptrB = f+j_coord_offsetB;
377 fjptrC = f+j_coord_offsetC;
378 fjptrD = f+j_coord_offsetD;
379 fjptrE = f+j_coord_offsetE;
380 fjptrF = f+j_coord_offsetF;
381 fjptrG = f+j_coord_offsetG;
382 fjptrH = f+j_coord_offsetH;
384 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
386 /* Inner loop uses 255 flops */
392 /* Get j neighbor index, and coordinate index */
393 jnrlistA = jjnr[jidx];
394 jnrlistB = jjnr[jidx+1];
395 jnrlistC = jjnr[jidx+2];
396 jnrlistD = jjnr[jidx+3];
397 jnrlistE = jjnr[jidx+4];
398 jnrlistF = jjnr[jidx+5];
399 jnrlistG = jjnr[jidx+6];
400 jnrlistH = jjnr[jidx+7];
401 /* Sign of each element will be negative for non-real atoms.
402 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
403 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
405 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
406 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
408 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
409 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
410 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
411 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
412 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
413 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
414 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
415 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
416 j_coord_offsetA = DIM*jnrA;
417 j_coord_offsetB = DIM*jnrB;
418 j_coord_offsetC = DIM*jnrC;
419 j_coord_offsetD = DIM*jnrD;
420 j_coord_offsetE = DIM*jnrE;
421 j_coord_offsetF = DIM*jnrF;
422 j_coord_offsetG = DIM*jnrG;
423 j_coord_offsetH = DIM*jnrH;
425 /* load j atom coordinates */
426 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
427 x+j_coord_offsetC,x+j_coord_offsetD,
428 x+j_coord_offsetE,x+j_coord_offsetF,
429 x+j_coord_offsetG,x+j_coord_offsetH,
432 /* Calculate displacement vector */
433 dx00 = _mm256_sub_ps(ix0,jx0);
434 dy00 = _mm256_sub_ps(iy0,jy0);
435 dz00 = _mm256_sub_ps(iz0,jz0);
436 dx10 = _mm256_sub_ps(ix1,jx0);
437 dy10 = _mm256_sub_ps(iy1,jy0);
438 dz10 = _mm256_sub_ps(iz1,jz0);
439 dx20 = _mm256_sub_ps(ix2,jx0);
440 dy20 = _mm256_sub_ps(iy2,jy0);
441 dz20 = _mm256_sub_ps(iz2,jz0);
443 /* Calculate squared distance and things based on it */
444 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
445 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
446 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
448 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
449 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
450 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
452 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
453 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
454 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
456 /* Load parameters for j particles */
457 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
458 charge+jnrC+0,charge+jnrD+0,
459 charge+jnrE+0,charge+jnrF+0,
460 charge+jnrG+0,charge+jnrH+0);
462 fjx0 = _mm256_setzero_ps();
463 fjy0 = _mm256_setzero_ps();
464 fjz0 = _mm256_setzero_ps();
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 r00 = _mm256_mul_ps(rsq00,rinv00);
471 r00 = _mm256_andnot_ps(dummy_mask,r00);
473 /* Compute parameters for interactions between i and j atoms */
474 qq00 = _mm256_mul_ps(iq0,jq0);
476 /* EWALD ELECTROSTATICS */
478 /* Analytical PME correction */
479 zeta2 = _mm256_mul_ps(beta2,rsq00);
480 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
481 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
482 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
483 felec = _mm256_mul_ps(qq00,felec);
484 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
485 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
486 velec = _mm256_sub_ps(rinv00,pmecorrV);
487 velec = _mm256_mul_ps(qq00,velec);
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velec = _mm256_andnot_ps(dummy_mask,velec);
491 velecsum = _mm256_add_ps(velecsum,velec);
495 fscal = _mm256_andnot_ps(dummy_mask,fscal);
497 /* Calculate temporary vectorial force */
498 tx = _mm256_mul_ps(fscal,dx00);
499 ty = _mm256_mul_ps(fscal,dy00);
500 tz = _mm256_mul_ps(fscal,dz00);
502 /* Update vectorial force */
503 fix0 = _mm256_add_ps(fix0,tx);
504 fiy0 = _mm256_add_ps(fiy0,ty);
505 fiz0 = _mm256_add_ps(fiz0,tz);
507 fjx0 = _mm256_add_ps(fjx0,tx);
508 fjy0 = _mm256_add_ps(fjy0,ty);
509 fjz0 = _mm256_add_ps(fjz0,tz);
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
515 r10 = _mm256_mul_ps(rsq10,rinv10);
516 r10 = _mm256_andnot_ps(dummy_mask,r10);
518 /* Compute parameters for interactions between i and j atoms */
519 qq10 = _mm256_mul_ps(iq1,jq0);
521 /* EWALD ELECTROSTATICS */
523 /* Analytical PME correction */
524 zeta2 = _mm256_mul_ps(beta2,rsq10);
525 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
526 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
527 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
528 felec = _mm256_mul_ps(qq10,felec);
529 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
530 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
531 velec = _mm256_sub_ps(rinv10,pmecorrV);
532 velec = _mm256_mul_ps(qq10,velec);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velec = _mm256_andnot_ps(dummy_mask,velec);
536 velecsum = _mm256_add_ps(velecsum,velec);
540 fscal = _mm256_andnot_ps(dummy_mask,fscal);
542 /* Calculate temporary vectorial force */
543 tx = _mm256_mul_ps(fscal,dx10);
544 ty = _mm256_mul_ps(fscal,dy10);
545 tz = _mm256_mul_ps(fscal,dz10);
547 /* Update vectorial force */
548 fix1 = _mm256_add_ps(fix1,tx);
549 fiy1 = _mm256_add_ps(fiy1,ty);
550 fiz1 = _mm256_add_ps(fiz1,tz);
552 fjx0 = _mm256_add_ps(fjx0,tx);
553 fjy0 = _mm256_add_ps(fjy0,ty);
554 fjz0 = _mm256_add_ps(fjz0,tz);
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
560 r20 = _mm256_mul_ps(rsq20,rinv20);
561 r20 = _mm256_andnot_ps(dummy_mask,r20);
563 /* Compute parameters for interactions between i and j atoms */
564 qq20 = _mm256_mul_ps(iq2,jq0);
566 /* EWALD ELECTROSTATICS */
568 /* Analytical PME correction */
569 zeta2 = _mm256_mul_ps(beta2,rsq20);
570 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
571 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
572 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
573 felec = _mm256_mul_ps(qq20,felec);
574 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
575 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
576 velec = _mm256_sub_ps(rinv20,pmecorrV);
577 velec = _mm256_mul_ps(qq20,velec);
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm256_andnot_ps(dummy_mask,velec);
581 velecsum = _mm256_add_ps(velecsum,velec);
585 fscal = _mm256_andnot_ps(dummy_mask,fscal);
587 /* Calculate temporary vectorial force */
588 tx = _mm256_mul_ps(fscal,dx20);
589 ty = _mm256_mul_ps(fscal,dy20);
590 tz = _mm256_mul_ps(fscal,dz20);
592 /* Update vectorial force */
593 fix2 = _mm256_add_ps(fix2,tx);
594 fiy2 = _mm256_add_ps(fiy2,ty);
595 fiz2 = _mm256_add_ps(fiz2,tz);
597 fjx0 = _mm256_add_ps(fjx0,tx);
598 fjy0 = _mm256_add_ps(fjy0,ty);
599 fjz0 = _mm256_add_ps(fjz0,tz);
601 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
602 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
603 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
604 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
605 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
606 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
607 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
608 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
610 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
612 /* Inner loop uses 258 flops */
615 /* End of innermost loop */
617 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
618 f+i_coord_offset,fshift+i_shift_offset);
621 /* Update potential energies */
622 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
624 /* Increment number of inner iterations */
625 inneriter += j_index_end - j_index_start;
627 /* Outer loop uses 19 flops */
630 /* Increment number of outer iterations */
633 /* Update outer/inner flops */
635 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*258);
638 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_F_avx_256_single
639 * Electrostatics interaction: Ewald
640 * VdW interaction: None
641 * Geometry: Water3-Particle
642 * Calculate force/pot: Force
645 nb_kernel_ElecEw_VdwNone_GeomW3P1_F_avx_256_single
646 (t_nblist * gmx_restrict nlist,
647 rvec * gmx_restrict xx,
648 rvec * gmx_restrict ff,
649 t_forcerec * gmx_restrict fr,
650 t_mdatoms * gmx_restrict mdatoms,
651 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
652 t_nrnb * gmx_restrict nrnb)
654 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
655 * just 0 for non-waters.
656 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
657 * jnr indices corresponding to data put in the four positions in the SIMD register.
659 int i_shift_offset,i_coord_offset,outeriter,inneriter;
660 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
661 int jnrA,jnrB,jnrC,jnrD;
662 int jnrE,jnrF,jnrG,jnrH;
663 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
664 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
665 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
666 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
667 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
669 real *shiftvec,*fshift,*x,*f;
670 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
672 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
673 real * vdwioffsetptr0;
674 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
675 real * vdwioffsetptr1;
676 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
677 real * vdwioffsetptr2;
678 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
679 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
680 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
681 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
682 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
683 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
684 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
687 __m128i ewitab_lo,ewitab_hi;
688 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
689 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
691 __m256 dummy_mask,cutoff_mask;
692 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
693 __m256 one = _mm256_set1_ps(1.0);
694 __m256 two = _mm256_set1_ps(2.0);
700 jindex = nlist->jindex;
702 shiftidx = nlist->shift;
704 shiftvec = fr->shift_vec[0];
705 fshift = fr->fshift[0];
706 facel = _mm256_set1_ps(fr->epsfac);
707 charge = mdatoms->chargeA;
709 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
710 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
711 beta2 = _mm256_mul_ps(beta,beta);
712 beta3 = _mm256_mul_ps(beta,beta2);
714 ewtab = fr->ic->tabq_coul_F;
715 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
716 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
718 /* Setup water-specific parameters */
719 inr = nlist->iinr[0];
720 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
721 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
722 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
724 /* Avoid stupid compiler warnings */
725 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
738 for(iidx=0;iidx<4*DIM;iidx++)
743 /* Start outer loop over neighborlists */
744 for(iidx=0; iidx<nri; iidx++)
746 /* Load shift vector for this list */
747 i_shift_offset = DIM*shiftidx[iidx];
749 /* Load limits for loop over neighbors */
750 j_index_start = jindex[iidx];
751 j_index_end = jindex[iidx+1];
753 /* Get outer coordinate index */
755 i_coord_offset = DIM*inr;
757 /* Load i particle coords and add shift vector */
758 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
759 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
761 fix0 = _mm256_setzero_ps();
762 fiy0 = _mm256_setzero_ps();
763 fiz0 = _mm256_setzero_ps();
764 fix1 = _mm256_setzero_ps();
765 fiy1 = _mm256_setzero_ps();
766 fiz1 = _mm256_setzero_ps();
767 fix2 = _mm256_setzero_ps();
768 fiy2 = _mm256_setzero_ps();
769 fiz2 = _mm256_setzero_ps();
771 /* Start inner kernel loop */
772 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
775 /* Get j neighbor index, and coordinate index */
784 j_coord_offsetA = DIM*jnrA;
785 j_coord_offsetB = DIM*jnrB;
786 j_coord_offsetC = DIM*jnrC;
787 j_coord_offsetD = DIM*jnrD;
788 j_coord_offsetE = DIM*jnrE;
789 j_coord_offsetF = DIM*jnrF;
790 j_coord_offsetG = DIM*jnrG;
791 j_coord_offsetH = DIM*jnrH;
793 /* load j atom coordinates */
794 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
795 x+j_coord_offsetC,x+j_coord_offsetD,
796 x+j_coord_offsetE,x+j_coord_offsetF,
797 x+j_coord_offsetG,x+j_coord_offsetH,
800 /* Calculate displacement vector */
801 dx00 = _mm256_sub_ps(ix0,jx0);
802 dy00 = _mm256_sub_ps(iy0,jy0);
803 dz00 = _mm256_sub_ps(iz0,jz0);
804 dx10 = _mm256_sub_ps(ix1,jx0);
805 dy10 = _mm256_sub_ps(iy1,jy0);
806 dz10 = _mm256_sub_ps(iz1,jz0);
807 dx20 = _mm256_sub_ps(ix2,jx0);
808 dy20 = _mm256_sub_ps(iy2,jy0);
809 dz20 = _mm256_sub_ps(iz2,jz0);
811 /* Calculate squared distance and things based on it */
812 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
813 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
814 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
816 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
817 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
818 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
820 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
821 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
822 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
824 /* Load parameters for j particles */
825 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
826 charge+jnrC+0,charge+jnrD+0,
827 charge+jnrE+0,charge+jnrF+0,
828 charge+jnrG+0,charge+jnrH+0);
830 fjx0 = _mm256_setzero_ps();
831 fjy0 = _mm256_setzero_ps();
832 fjz0 = _mm256_setzero_ps();
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 r00 = _mm256_mul_ps(rsq00,rinv00);
840 /* Compute parameters for interactions between i and j atoms */
841 qq00 = _mm256_mul_ps(iq0,jq0);
843 /* EWALD ELECTROSTATICS */
845 /* Analytical PME correction */
846 zeta2 = _mm256_mul_ps(beta2,rsq00);
847 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
848 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
849 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
850 felec = _mm256_mul_ps(qq00,felec);
854 /* Calculate temporary vectorial force */
855 tx = _mm256_mul_ps(fscal,dx00);
856 ty = _mm256_mul_ps(fscal,dy00);
857 tz = _mm256_mul_ps(fscal,dz00);
859 /* Update vectorial force */
860 fix0 = _mm256_add_ps(fix0,tx);
861 fiy0 = _mm256_add_ps(fiy0,ty);
862 fiz0 = _mm256_add_ps(fiz0,tz);
864 fjx0 = _mm256_add_ps(fjx0,tx);
865 fjy0 = _mm256_add_ps(fjy0,ty);
866 fjz0 = _mm256_add_ps(fjz0,tz);
868 /**************************
869 * CALCULATE INTERACTIONS *
870 **************************/
872 r10 = _mm256_mul_ps(rsq10,rinv10);
874 /* Compute parameters for interactions between i and j atoms */
875 qq10 = _mm256_mul_ps(iq1,jq0);
877 /* EWALD ELECTROSTATICS */
879 /* Analytical PME correction */
880 zeta2 = _mm256_mul_ps(beta2,rsq10);
881 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
882 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
883 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
884 felec = _mm256_mul_ps(qq10,felec);
888 /* Calculate temporary vectorial force */
889 tx = _mm256_mul_ps(fscal,dx10);
890 ty = _mm256_mul_ps(fscal,dy10);
891 tz = _mm256_mul_ps(fscal,dz10);
893 /* Update vectorial force */
894 fix1 = _mm256_add_ps(fix1,tx);
895 fiy1 = _mm256_add_ps(fiy1,ty);
896 fiz1 = _mm256_add_ps(fiz1,tz);
898 fjx0 = _mm256_add_ps(fjx0,tx);
899 fjy0 = _mm256_add_ps(fjy0,ty);
900 fjz0 = _mm256_add_ps(fjz0,tz);
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
906 r20 = _mm256_mul_ps(rsq20,rinv20);
908 /* Compute parameters for interactions between i and j atoms */
909 qq20 = _mm256_mul_ps(iq2,jq0);
911 /* EWALD ELECTROSTATICS */
913 /* Analytical PME correction */
914 zeta2 = _mm256_mul_ps(beta2,rsq20);
915 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
916 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
917 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
918 felec = _mm256_mul_ps(qq20,felec);
922 /* Calculate temporary vectorial force */
923 tx = _mm256_mul_ps(fscal,dx20);
924 ty = _mm256_mul_ps(fscal,dy20);
925 tz = _mm256_mul_ps(fscal,dz20);
927 /* Update vectorial force */
928 fix2 = _mm256_add_ps(fix2,tx);
929 fiy2 = _mm256_add_ps(fiy2,ty);
930 fiz2 = _mm256_add_ps(fiz2,tz);
932 fjx0 = _mm256_add_ps(fjx0,tx);
933 fjy0 = _mm256_add_ps(fjy0,ty);
934 fjz0 = _mm256_add_ps(fjz0,tz);
936 fjptrA = f+j_coord_offsetA;
937 fjptrB = f+j_coord_offsetB;
938 fjptrC = f+j_coord_offsetC;
939 fjptrD = f+j_coord_offsetD;
940 fjptrE = f+j_coord_offsetE;
941 fjptrF = f+j_coord_offsetF;
942 fjptrG = f+j_coord_offsetG;
943 fjptrH = f+j_coord_offsetH;
945 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
947 /* Inner loop uses 171 flops */
953 /* Get j neighbor index, and coordinate index */
954 jnrlistA = jjnr[jidx];
955 jnrlistB = jjnr[jidx+1];
956 jnrlistC = jjnr[jidx+2];
957 jnrlistD = jjnr[jidx+3];
958 jnrlistE = jjnr[jidx+4];
959 jnrlistF = jjnr[jidx+5];
960 jnrlistG = jjnr[jidx+6];
961 jnrlistH = jjnr[jidx+7];
962 /* Sign of each element will be negative for non-real atoms.
963 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
964 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
966 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
967 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
969 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
970 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
971 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
972 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
973 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
974 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
975 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
976 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
977 j_coord_offsetA = DIM*jnrA;
978 j_coord_offsetB = DIM*jnrB;
979 j_coord_offsetC = DIM*jnrC;
980 j_coord_offsetD = DIM*jnrD;
981 j_coord_offsetE = DIM*jnrE;
982 j_coord_offsetF = DIM*jnrF;
983 j_coord_offsetG = DIM*jnrG;
984 j_coord_offsetH = DIM*jnrH;
986 /* load j atom coordinates */
987 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
988 x+j_coord_offsetC,x+j_coord_offsetD,
989 x+j_coord_offsetE,x+j_coord_offsetF,
990 x+j_coord_offsetG,x+j_coord_offsetH,
993 /* Calculate displacement vector */
994 dx00 = _mm256_sub_ps(ix0,jx0);
995 dy00 = _mm256_sub_ps(iy0,jy0);
996 dz00 = _mm256_sub_ps(iz0,jz0);
997 dx10 = _mm256_sub_ps(ix1,jx0);
998 dy10 = _mm256_sub_ps(iy1,jy0);
999 dz10 = _mm256_sub_ps(iz1,jz0);
1000 dx20 = _mm256_sub_ps(ix2,jx0);
1001 dy20 = _mm256_sub_ps(iy2,jy0);
1002 dz20 = _mm256_sub_ps(iz2,jz0);
1004 /* Calculate squared distance and things based on it */
1005 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1006 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1007 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1009 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1010 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1011 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1013 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1014 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1015 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1017 /* Load parameters for j particles */
1018 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1019 charge+jnrC+0,charge+jnrD+0,
1020 charge+jnrE+0,charge+jnrF+0,
1021 charge+jnrG+0,charge+jnrH+0);
1023 fjx0 = _mm256_setzero_ps();
1024 fjy0 = _mm256_setzero_ps();
1025 fjz0 = _mm256_setzero_ps();
1027 /**************************
1028 * CALCULATE INTERACTIONS *
1029 **************************/
1031 r00 = _mm256_mul_ps(rsq00,rinv00);
1032 r00 = _mm256_andnot_ps(dummy_mask,r00);
1034 /* Compute parameters for interactions between i and j atoms */
1035 qq00 = _mm256_mul_ps(iq0,jq0);
1037 /* EWALD ELECTROSTATICS */
1039 /* Analytical PME correction */
1040 zeta2 = _mm256_mul_ps(beta2,rsq00);
1041 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1042 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1043 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1044 felec = _mm256_mul_ps(qq00,felec);
1048 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1050 /* Calculate temporary vectorial force */
1051 tx = _mm256_mul_ps(fscal,dx00);
1052 ty = _mm256_mul_ps(fscal,dy00);
1053 tz = _mm256_mul_ps(fscal,dz00);
1055 /* Update vectorial force */
1056 fix0 = _mm256_add_ps(fix0,tx);
1057 fiy0 = _mm256_add_ps(fiy0,ty);
1058 fiz0 = _mm256_add_ps(fiz0,tz);
1060 fjx0 = _mm256_add_ps(fjx0,tx);
1061 fjy0 = _mm256_add_ps(fjy0,ty);
1062 fjz0 = _mm256_add_ps(fjz0,tz);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 r10 = _mm256_mul_ps(rsq10,rinv10);
1069 r10 = _mm256_andnot_ps(dummy_mask,r10);
1071 /* Compute parameters for interactions between i and j atoms */
1072 qq10 = _mm256_mul_ps(iq1,jq0);
1074 /* EWALD ELECTROSTATICS */
1076 /* Analytical PME correction */
1077 zeta2 = _mm256_mul_ps(beta2,rsq10);
1078 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1079 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1080 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1081 felec = _mm256_mul_ps(qq10,felec);
1085 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1087 /* Calculate temporary vectorial force */
1088 tx = _mm256_mul_ps(fscal,dx10);
1089 ty = _mm256_mul_ps(fscal,dy10);
1090 tz = _mm256_mul_ps(fscal,dz10);
1092 /* Update vectorial force */
1093 fix1 = _mm256_add_ps(fix1,tx);
1094 fiy1 = _mm256_add_ps(fiy1,ty);
1095 fiz1 = _mm256_add_ps(fiz1,tz);
1097 fjx0 = _mm256_add_ps(fjx0,tx);
1098 fjy0 = _mm256_add_ps(fjy0,ty);
1099 fjz0 = _mm256_add_ps(fjz0,tz);
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 r20 = _mm256_mul_ps(rsq20,rinv20);
1106 r20 = _mm256_andnot_ps(dummy_mask,r20);
1108 /* Compute parameters for interactions between i and j atoms */
1109 qq20 = _mm256_mul_ps(iq2,jq0);
1111 /* EWALD ELECTROSTATICS */
1113 /* Analytical PME correction */
1114 zeta2 = _mm256_mul_ps(beta2,rsq20);
1115 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1116 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1117 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1118 felec = _mm256_mul_ps(qq20,felec);
1122 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1124 /* Calculate temporary vectorial force */
1125 tx = _mm256_mul_ps(fscal,dx20);
1126 ty = _mm256_mul_ps(fscal,dy20);
1127 tz = _mm256_mul_ps(fscal,dz20);
1129 /* Update vectorial force */
1130 fix2 = _mm256_add_ps(fix2,tx);
1131 fiy2 = _mm256_add_ps(fiy2,ty);
1132 fiz2 = _mm256_add_ps(fiz2,tz);
1134 fjx0 = _mm256_add_ps(fjx0,tx);
1135 fjy0 = _mm256_add_ps(fjy0,ty);
1136 fjz0 = _mm256_add_ps(fjz0,tz);
1138 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1139 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1140 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1141 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1142 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1143 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1144 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1145 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1147 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1149 /* Inner loop uses 174 flops */
1152 /* End of innermost loop */
1154 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1155 f+i_coord_offset,fshift+i_shift_offset);
1157 /* Increment number of inner iterations */
1158 inneriter += j_index_end - j_index_start;
1160 /* Outer loop uses 18 flops */
1163 /* Increment number of outer iterations */
1166 /* Update outer/inner flops */
1168 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*174);