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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.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_ElecEwSh_VdwNone_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwNone_GeomW4P1_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 * vdwioffsetptr1;
87 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128i ewitab_lo,ewitab_hi;
101 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
104 __m256 dummy_mask,cutoff_mask;
105 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
106 __m256 one = _mm256_set1_ps(1.0);
107 __m256 two = _mm256_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
122 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
123 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
124 beta2 = _mm256_mul_ps(beta,beta);
125 beta3 = _mm256_mul_ps(beta,beta2);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
134 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
135 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm256_set1_ps(rcutoff_scalar);
140 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
156 for(iidx=0;iidx<4*DIM;iidx++)
161 /* Start outer loop over neighborlists */
162 for(iidx=0; iidx<nri; iidx++)
164 /* Load shift vector for this list */
165 i_shift_offset = DIM*shiftidx[iidx];
167 /* Load limits for loop over neighbors */
168 j_index_start = jindex[iidx];
169 j_index_end = jindex[iidx+1];
171 /* Get outer coordinate index */
173 i_coord_offset = DIM*inr;
175 /* Load i particle coords and add shift vector */
176 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
177 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
185 fix3 = _mm256_setzero_ps();
186 fiy3 = _mm256_setzero_ps();
187 fiz3 = _mm256_setzero_ps();
189 /* Reset potential sums */
190 velecsum = _mm256_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
196 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
209 j_coord_offsetE = DIM*jnrE;
210 j_coord_offsetF = DIM*jnrF;
211 j_coord_offsetG = DIM*jnrG;
212 j_coord_offsetH = DIM*jnrH;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 x+j_coord_offsetE,x+j_coord_offsetF,
218 x+j_coord_offsetG,x+j_coord_offsetH,
221 /* Calculate displacement vector */
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);
228 dx30 = _mm256_sub_ps(ix3,jx0);
229 dy30 = _mm256_sub_ps(iy3,jy0);
230 dz30 = _mm256_sub_ps(iz3,jz0);
232 /* Calculate squared distance and things based on it */
233 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
234 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
235 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
237 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
238 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
239 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
241 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
242 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
243 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
245 /* Load parameters for j particles */
246 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
247 charge+jnrC+0,charge+jnrD+0,
248 charge+jnrE+0,charge+jnrF+0,
249 charge+jnrG+0,charge+jnrH+0);
251 fjx0 = _mm256_setzero_ps();
252 fjy0 = _mm256_setzero_ps();
253 fjz0 = _mm256_setzero_ps();
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 if (gmx_mm256_any_lt(rsq10,rcutoff2))
262 r10 = _mm256_mul_ps(rsq10,rinv10);
264 /* Compute parameters for interactions between i and j atoms */
265 qq10 = _mm256_mul_ps(iq1,jq0);
267 /* EWALD ELECTROSTATICS */
269 /* Analytical PME correction */
270 zeta2 = _mm256_mul_ps(beta2,rsq10);
271 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
272 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
273 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
274 felec = _mm256_mul_ps(qq10,felec);
275 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
276 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
277 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
278 velec = _mm256_mul_ps(qq10,velec);
280 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 velec = _mm256_and_ps(velec,cutoff_mask);
284 velecsum = _mm256_add_ps(velecsum,velec);
288 fscal = _mm256_and_ps(fscal,cutoff_mask);
290 /* Calculate temporary vectorial force */
291 tx = _mm256_mul_ps(fscal,dx10);
292 ty = _mm256_mul_ps(fscal,dy10);
293 tz = _mm256_mul_ps(fscal,dz10);
295 /* Update vectorial force */
296 fix1 = _mm256_add_ps(fix1,tx);
297 fiy1 = _mm256_add_ps(fiy1,ty);
298 fiz1 = _mm256_add_ps(fiz1,tz);
300 fjx0 = _mm256_add_ps(fjx0,tx);
301 fjy0 = _mm256_add_ps(fjy0,ty);
302 fjz0 = _mm256_add_ps(fjz0,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_mm256_any_lt(rsq20,rcutoff2))
313 r20 = _mm256_mul_ps(rsq20,rinv20);
315 /* Compute parameters for interactions between i and j atoms */
316 qq20 = _mm256_mul_ps(iq2,jq0);
318 /* EWALD ELECTROSTATICS */
320 /* Analytical PME correction */
321 zeta2 = _mm256_mul_ps(beta2,rsq20);
322 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
323 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
324 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
325 felec = _mm256_mul_ps(qq20,felec);
326 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
327 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
328 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
329 velec = _mm256_mul_ps(qq20,velec);
331 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm256_and_ps(velec,cutoff_mask);
335 velecsum = _mm256_add_ps(velecsum,velec);
339 fscal = _mm256_and_ps(fscal,cutoff_mask);
341 /* Calculate temporary vectorial force */
342 tx = _mm256_mul_ps(fscal,dx20);
343 ty = _mm256_mul_ps(fscal,dy20);
344 tz = _mm256_mul_ps(fscal,dz20);
346 /* Update vectorial force */
347 fix2 = _mm256_add_ps(fix2,tx);
348 fiy2 = _mm256_add_ps(fiy2,ty);
349 fiz2 = _mm256_add_ps(fiz2,tz);
351 fjx0 = _mm256_add_ps(fjx0,tx);
352 fjy0 = _mm256_add_ps(fjy0,ty);
353 fjz0 = _mm256_add_ps(fjz0,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 if (gmx_mm256_any_lt(rsq30,rcutoff2))
364 r30 = _mm256_mul_ps(rsq30,rinv30);
366 /* Compute parameters for interactions between i and j atoms */
367 qq30 = _mm256_mul_ps(iq3,jq0);
369 /* EWALD ELECTROSTATICS */
371 /* Analytical PME correction */
372 zeta2 = _mm256_mul_ps(beta2,rsq30);
373 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
374 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
375 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
376 felec = _mm256_mul_ps(qq30,felec);
377 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
378 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
379 velec = _mm256_sub_ps(_mm256_sub_ps(rinv30,sh_ewald),pmecorrV);
380 velec = _mm256_mul_ps(qq30,velec);
382 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velec = _mm256_and_ps(velec,cutoff_mask);
386 velecsum = _mm256_add_ps(velecsum,velec);
390 fscal = _mm256_and_ps(fscal,cutoff_mask);
392 /* Calculate temporary vectorial force */
393 tx = _mm256_mul_ps(fscal,dx30);
394 ty = _mm256_mul_ps(fscal,dy30);
395 tz = _mm256_mul_ps(fscal,dz30);
397 /* Update vectorial force */
398 fix3 = _mm256_add_ps(fix3,tx);
399 fiy3 = _mm256_add_ps(fiy3,ty);
400 fiz3 = _mm256_add_ps(fiz3,tz);
402 fjx0 = _mm256_add_ps(fjx0,tx);
403 fjy0 = _mm256_add_ps(fjy0,ty);
404 fjz0 = _mm256_add_ps(fjz0,tz);
408 fjptrA = f+j_coord_offsetA;
409 fjptrB = f+j_coord_offsetB;
410 fjptrC = f+j_coord_offsetC;
411 fjptrD = f+j_coord_offsetD;
412 fjptrE = f+j_coord_offsetE;
413 fjptrF = f+j_coord_offsetF;
414 fjptrG = f+j_coord_offsetG;
415 fjptrH = f+j_coord_offsetH;
417 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
419 /* Inner loop uses 330 flops */
425 /* Get j neighbor index, and coordinate index */
426 jnrlistA = jjnr[jidx];
427 jnrlistB = jjnr[jidx+1];
428 jnrlistC = jjnr[jidx+2];
429 jnrlistD = jjnr[jidx+3];
430 jnrlistE = jjnr[jidx+4];
431 jnrlistF = jjnr[jidx+5];
432 jnrlistG = jjnr[jidx+6];
433 jnrlistH = jjnr[jidx+7];
434 /* Sign of each element will be negative for non-real atoms.
435 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
436 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
438 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
439 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
441 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
442 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
443 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
444 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
445 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
446 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
447 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
448 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
449 j_coord_offsetA = DIM*jnrA;
450 j_coord_offsetB = DIM*jnrB;
451 j_coord_offsetC = DIM*jnrC;
452 j_coord_offsetD = DIM*jnrD;
453 j_coord_offsetE = DIM*jnrE;
454 j_coord_offsetF = DIM*jnrF;
455 j_coord_offsetG = DIM*jnrG;
456 j_coord_offsetH = DIM*jnrH;
458 /* load j atom coordinates */
459 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
460 x+j_coord_offsetC,x+j_coord_offsetD,
461 x+j_coord_offsetE,x+j_coord_offsetF,
462 x+j_coord_offsetG,x+j_coord_offsetH,
465 /* Calculate displacement vector */
466 dx10 = _mm256_sub_ps(ix1,jx0);
467 dy10 = _mm256_sub_ps(iy1,jy0);
468 dz10 = _mm256_sub_ps(iz1,jz0);
469 dx20 = _mm256_sub_ps(ix2,jx0);
470 dy20 = _mm256_sub_ps(iy2,jy0);
471 dz20 = _mm256_sub_ps(iz2,jz0);
472 dx30 = _mm256_sub_ps(ix3,jx0);
473 dy30 = _mm256_sub_ps(iy3,jy0);
474 dz30 = _mm256_sub_ps(iz3,jz0);
476 /* Calculate squared distance and things based on it */
477 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
478 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
479 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
481 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
482 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
483 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
485 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
486 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
487 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
489 /* Load parameters for j particles */
490 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
491 charge+jnrC+0,charge+jnrD+0,
492 charge+jnrE+0,charge+jnrF+0,
493 charge+jnrG+0,charge+jnrH+0);
495 fjx0 = _mm256_setzero_ps();
496 fjy0 = _mm256_setzero_ps();
497 fjz0 = _mm256_setzero_ps();
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 if (gmx_mm256_any_lt(rsq10,rcutoff2))
506 r10 = _mm256_mul_ps(rsq10,rinv10);
507 r10 = _mm256_andnot_ps(dummy_mask,r10);
509 /* Compute parameters for interactions between i and j atoms */
510 qq10 = _mm256_mul_ps(iq1,jq0);
512 /* EWALD ELECTROSTATICS */
514 /* Analytical PME correction */
515 zeta2 = _mm256_mul_ps(beta2,rsq10);
516 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
517 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
518 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
519 felec = _mm256_mul_ps(qq10,felec);
520 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
521 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
522 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
523 velec = _mm256_mul_ps(qq10,velec);
525 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velec = _mm256_and_ps(velec,cutoff_mask);
529 velec = _mm256_andnot_ps(dummy_mask,velec);
530 velecsum = _mm256_add_ps(velecsum,velec);
534 fscal = _mm256_and_ps(fscal,cutoff_mask);
536 fscal = _mm256_andnot_ps(dummy_mask,fscal);
538 /* Calculate temporary vectorial force */
539 tx = _mm256_mul_ps(fscal,dx10);
540 ty = _mm256_mul_ps(fscal,dy10);
541 tz = _mm256_mul_ps(fscal,dz10);
543 /* Update vectorial force */
544 fix1 = _mm256_add_ps(fix1,tx);
545 fiy1 = _mm256_add_ps(fiy1,ty);
546 fiz1 = _mm256_add_ps(fiz1,tz);
548 fjx0 = _mm256_add_ps(fjx0,tx);
549 fjy0 = _mm256_add_ps(fjy0,ty);
550 fjz0 = _mm256_add_ps(fjz0,tz);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 if (gmx_mm256_any_lt(rsq20,rcutoff2))
561 r20 = _mm256_mul_ps(rsq20,rinv20);
562 r20 = _mm256_andnot_ps(dummy_mask,r20);
564 /* Compute parameters for interactions between i and j atoms */
565 qq20 = _mm256_mul_ps(iq2,jq0);
567 /* EWALD ELECTROSTATICS */
569 /* Analytical PME correction */
570 zeta2 = _mm256_mul_ps(beta2,rsq20);
571 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
572 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
573 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
574 felec = _mm256_mul_ps(qq20,felec);
575 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
576 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
577 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
578 velec = _mm256_mul_ps(qq20,velec);
580 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm256_and_ps(velec,cutoff_mask);
584 velec = _mm256_andnot_ps(dummy_mask,velec);
585 velecsum = _mm256_add_ps(velecsum,velec);
589 fscal = _mm256_and_ps(fscal,cutoff_mask);
591 fscal = _mm256_andnot_ps(dummy_mask,fscal);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_ps(fscal,dx20);
595 ty = _mm256_mul_ps(fscal,dy20);
596 tz = _mm256_mul_ps(fscal,dz20);
598 /* Update vectorial force */
599 fix2 = _mm256_add_ps(fix2,tx);
600 fiy2 = _mm256_add_ps(fiy2,ty);
601 fiz2 = _mm256_add_ps(fiz2,tz);
603 fjx0 = _mm256_add_ps(fjx0,tx);
604 fjy0 = _mm256_add_ps(fjy0,ty);
605 fjz0 = _mm256_add_ps(fjz0,tz);
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 if (gmx_mm256_any_lt(rsq30,rcutoff2))
616 r30 = _mm256_mul_ps(rsq30,rinv30);
617 r30 = _mm256_andnot_ps(dummy_mask,r30);
619 /* Compute parameters for interactions between i and j atoms */
620 qq30 = _mm256_mul_ps(iq3,jq0);
622 /* EWALD ELECTROSTATICS */
624 /* Analytical PME correction */
625 zeta2 = _mm256_mul_ps(beta2,rsq30);
626 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
627 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
628 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
629 felec = _mm256_mul_ps(qq30,felec);
630 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
631 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
632 velec = _mm256_sub_ps(_mm256_sub_ps(rinv30,sh_ewald),pmecorrV);
633 velec = _mm256_mul_ps(qq30,velec);
635 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
637 /* Update potential sum for this i atom from the interaction with this j atom. */
638 velec = _mm256_and_ps(velec,cutoff_mask);
639 velec = _mm256_andnot_ps(dummy_mask,velec);
640 velecsum = _mm256_add_ps(velecsum,velec);
644 fscal = _mm256_and_ps(fscal,cutoff_mask);
646 fscal = _mm256_andnot_ps(dummy_mask,fscal);
648 /* Calculate temporary vectorial force */
649 tx = _mm256_mul_ps(fscal,dx30);
650 ty = _mm256_mul_ps(fscal,dy30);
651 tz = _mm256_mul_ps(fscal,dz30);
653 /* Update vectorial force */
654 fix3 = _mm256_add_ps(fix3,tx);
655 fiy3 = _mm256_add_ps(fiy3,ty);
656 fiz3 = _mm256_add_ps(fiz3,tz);
658 fjx0 = _mm256_add_ps(fjx0,tx);
659 fjy0 = _mm256_add_ps(fjy0,ty);
660 fjz0 = _mm256_add_ps(fjz0,tz);
664 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
665 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
666 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
667 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
668 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
669 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
670 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
671 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
673 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
675 /* Inner loop uses 333 flops */
678 /* End of innermost loop */
680 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
681 f+i_coord_offset+DIM,fshift+i_shift_offset);
684 /* Update potential energies */
685 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
687 /* Increment number of inner iterations */
688 inneriter += j_index_end - j_index_start;
690 /* Outer loop uses 19 flops */
693 /* Increment number of outer iterations */
696 /* Update outer/inner flops */
698 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*333);
701 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_avx_256_single
702 * Electrostatics interaction: Ewald
703 * VdW interaction: None
704 * Geometry: Water4-Particle
705 * Calculate force/pot: Force
708 nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_avx_256_single
709 (t_nblist * gmx_restrict nlist,
710 rvec * gmx_restrict xx,
711 rvec * gmx_restrict ff,
712 t_forcerec * gmx_restrict fr,
713 t_mdatoms * gmx_restrict mdatoms,
714 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
715 t_nrnb * gmx_restrict nrnb)
717 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
718 * just 0 for non-waters.
719 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
720 * jnr indices corresponding to data put in the four positions in the SIMD register.
722 int i_shift_offset,i_coord_offset,outeriter,inneriter;
723 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
724 int jnrA,jnrB,jnrC,jnrD;
725 int jnrE,jnrF,jnrG,jnrH;
726 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
727 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
728 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
729 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
730 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
732 real *shiftvec,*fshift,*x,*f;
733 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
735 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
736 real * vdwioffsetptr1;
737 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
738 real * vdwioffsetptr2;
739 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
740 real * vdwioffsetptr3;
741 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
742 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
743 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
744 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
745 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
746 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
747 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
750 __m128i ewitab_lo,ewitab_hi;
751 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
752 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
754 __m256 dummy_mask,cutoff_mask;
755 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
756 __m256 one = _mm256_set1_ps(1.0);
757 __m256 two = _mm256_set1_ps(2.0);
763 jindex = nlist->jindex;
765 shiftidx = nlist->shift;
767 shiftvec = fr->shift_vec[0];
768 fshift = fr->fshift[0];
769 facel = _mm256_set1_ps(fr->epsfac);
770 charge = mdatoms->chargeA;
772 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
773 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
774 beta2 = _mm256_mul_ps(beta,beta);
775 beta3 = _mm256_mul_ps(beta,beta2);
777 ewtab = fr->ic->tabq_coul_F;
778 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
779 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
781 /* Setup water-specific parameters */
782 inr = nlist->iinr[0];
783 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
784 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
785 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
787 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
788 rcutoff_scalar = fr->rcoulomb;
789 rcutoff = _mm256_set1_ps(rcutoff_scalar);
790 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
792 /* Avoid stupid compiler warnings */
793 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
806 for(iidx=0;iidx<4*DIM;iidx++)
811 /* Start outer loop over neighborlists */
812 for(iidx=0; iidx<nri; iidx++)
814 /* Load shift vector for this list */
815 i_shift_offset = DIM*shiftidx[iidx];
817 /* Load limits for loop over neighbors */
818 j_index_start = jindex[iidx];
819 j_index_end = jindex[iidx+1];
821 /* Get outer coordinate index */
823 i_coord_offset = DIM*inr;
825 /* Load i particle coords and add shift vector */
826 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
827 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
829 fix1 = _mm256_setzero_ps();
830 fiy1 = _mm256_setzero_ps();
831 fiz1 = _mm256_setzero_ps();
832 fix2 = _mm256_setzero_ps();
833 fiy2 = _mm256_setzero_ps();
834 fiz2 = _mm256_setzero_ps();
835 fix3 = _mm256_setzero_ps();
836 fiy3 = _mm256_setzero_ps();
837 fiz3 = _mm256_setzero_ps();
839 /* Start inner kernel loop */
840 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
843 /* Get j neighbor index, and coordinate index */
852 j_coord_offsetA = DIM*jnrA;
853 j_coord_offsetB = DIM*jnrB;
854 j_coord_offsetC = DIM*jnrC;
855 j_coord_offsetD = DIM*jnrD;
856 j_coord_offsetE = DIM*jnrE;
857 j_coord_offsetF = DIM*jnrF;
858 j_coord_offsetG = DIM*jnrG;
859 j_coord_offsetH = DIM*jnrH;
861 /* load j atom coordinates */
862 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
863 x+j_coord_offsetC,x+j_coord_offsetD,
864 x+j_coord_offsetE,x+j_coord_offsetF,
865 x+j_coord_offsetG,x+j_coord_offsetH,
868 /* Calculate displacement vector */
869 dx10 = _mm256_sub_ps(ix1,jx0);
870 dy10 = _mm256_sub_ps(iy1,jy0);
871 dz10 = _mm256_sub_ps(iz1,jz0);
872 dx20 = _mm256_sub_ps(ix2,jx0);
873 dy20 = _mm256_sub_ps(iy2,jy0);
874 dz20 = _mm256_sub_ps(iz2,jz0);
875 dx30 = _mm256_sub_ps(ix3,jx0);
876 dy30 = _mm256_sub_ps(iy3,jy0);
877 dz30 = _mm256_sub_ps(iz3,jz0);
879 /* Calculate squared distance and things based on it */
880 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
881 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
882 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
884 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
885 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
886 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
888 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
889 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
890 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
892 /* Load parameters for j particles */
893 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
894 charge+jnrC+0,charge+jnrD+0,
895 charge+jnrE+0,charge+jnrF+0,
896 charge+jnrG+0,charge+jnrH+0);
898 fjx0 = _mm256_setzero_ps();
899 fjy0 = _mm256_setzero_ps();
900 fjz0 = _mm256_setzero_ps();
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
906 if (gmx_mm256_any_lt(rsq10,rcutoff2))
909 r10 = _mm256_mul_ps(rsq10,rinv10);
911 /* Compute parameters for interactions between i and j atoms */
912 qq10 = _mm256_mul_ps(iq1,jq0);
914 /* EWALD ELECTROSTATICS */
916 /* Analytical PME correction */
917 zeta2 = _mm256_mul_ps(beta2,rsq10);
918 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
919 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
920 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
921 felec = _mm256_mul_ps(qq10,felec);
923 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
927 fscal = _mm256_and_ps(fscal,cutoff_mask);
929 /* Calculate temporary vectorial force */
930 tx = _mm256_mul_ps(fscal,dx10);
931 ty = _mm256_mul_ps(fscal,dy10);
932 tz = _mm256_mul_ps(fscal,dz10);
934 /* Update vectorial force */
935 fix1 = _mm256_add_ps(fix1,tx);
936 fiy1 = _mm256_add_ps(fiy1,ty);
937 fiz1 = _mm256_add_ps(fiz1,tz);
939 fjx0 = _mm256_add_ps(fjx0,tx);
940 fjy0 = _mm256_add_ps(fjy0,ty);
941 fjz0 = _mm256_add_ps(fjz0,tz);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 if (gmx_mm256_any_lt(rsq20,rcutoff2))
952 r20 = _mm256_mul_ps(rsq20,rinv20);
954 /* Compute parameters for interactions between i and j atoms */
955 qq20 = _mm256_mul_ps(iq2,jq0);
957 /* EWALD ELECTROSTATICS */
959 /* Analytical PME correction */
960 zeta2 = _mm256_mul_ps(beta2,rsq20);
961 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
962 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
963 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
964 felec = _mm256_mul_ps(qq20,felec);
966 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
970 fscal = _mm256_and_ps(fscal,cutoff_mask);
972 /* Calculate temporary vectorial force */
973 tx = _mm256_mul_ps(fscal,dx20);
974 ty = _mm256_mul_ps(fscal,dy20);
975 tz = _mm256_mul_ps(fscal,dz20);
977 /* Update vectorial force */
978 fix2 = _mm256_add_ps(fix2,tx);
979 fiy2 = _mm256_add_ps(fiy2,ty);
980 fiz2 = _mm256_add_ps(fiz2,tz);
982 fjx0 = _mm256_add_ps(fjx0,tx);
983 fjy0 = _mm256_add_ps(fjy0,ty);
984 fjz0 = _mm256_add_ps(fjz0,tz);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 if (gmx_mm256_any_lt(rsq30,rcutoff2))
995 r30 = _mm256_mul_ps(rsq30,rinv30);
997 /* Compute parameters for interactions between i and j atoms */
998 qq30 = _mm256_mul_ps(iq3,jq0);
1000 /* EWALD ELECTROSTATICS */
1002 /* Analytical PME correction */
1003 zeta2 = _mm256_mul_ps(beta2,rsq30);
1004 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1005 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1006 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1007 felec = _mm256_mul_ps(qq30,felec);
1009 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1013 fscal = _mm256_and_ps(fscal,cutoff_mask);
1015 /* Calculate temporary vectorial force */
1016 tx = _mm256_mul_ps(fscal,dx30);
1017 ty = _mm256_mul_ps(fscal,dy30);
1018 tz = _mm256_mul_ps(fscal,dz30);
1020 /* Update vectorial force */
1021 fix3 = _mm256_add_ps(fix3,tx);
1022 fiy3 = _mm256_add_ps(fiy3,ty);
1023 fiz3 = _mm256_add_ps(fiz3,tz);
1025 fjx0 = _mm256_add_ps(fjx0,tx);
1026 fjy0 = _mm256_add_ps(fjy0,ty);
1027 fjz0 = _mm256_add_ps(fjz0,tz);
1031 fjptrA = f+j_coord_offsetA;
1032 fjptrB = f+j_coord_offsetB;
1033 fjptrC = f+j_coord_offsetC;
1034 fjptrD = f+j_coord_offsetD;
1035 fjptrE = f+j_coord_offsetE;
1036 fjptrF = f+j_coord_offsetF;
1037 fjptrG = f+j_coord_offsetG;
1038 fjptrH = f+j_coord_offsetH;
1040 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1042 /* Inner loop uses 180 flops */
1045 if(jidx<j_index_end)
1048 /* Get j neighbor index, and coordinate index */
1049 jnrlistA = jjnr[jidx];
1050 jnrlistB = jjnr[jidx+1];
1051 jnrlistC = jjnr[jidx+2];
1052 jnrlistD = jjnr[jidx+3];
1053 jnrlistE = jjnr[jidx+4];
1054 jnrlistF = jjnr[jidx+5];
1055 jnrlistG = jjnr[jidx+6];
1056 jnrlistH = jjnr[jidx+7];
1057 /* Sign of each element will be negative for non-real atoms.
1058 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1059 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1061 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1062 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1064 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1065 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1066 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1067 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1068 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1069 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1070 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1071 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1072 j_coord_offsetA = DIM*jnrA;
1073 j_coord_offsetB = DIM*jnrB;
1074 j_coord_offsetC = DIM*jnrC;
1075 j_coord_offsetD = DIM*jnrD;
1076 j_coord_offsetE = DIM*jnrE;
1077 j_coord_offsetF = DIM*jnrF;
1078 j_coord_offsetG = DIM*jnrG;
1079 j_coord_offsetH = DIM*jnrH;
1081 /* load j atom coordinates */
1082 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1083 x+j_coord_offsetC,x+j_coord_offsetD,
1084 x+j_coord_offsetE,x+j_coord_offsetF,
1085 x+j_coord_offsetG,x+j_coord_offsetH,
1088 /* Calculate displacement vector */
1089 dx10 = _mm256_sub_ps(ix1,jx0);
1090 dy10 = _mm256_sub_ps(iy1,jy0);
1091 dz10 = _mm256_sub_ps(iz1,jz0);
1092 dx20 = _mm256_sub_ps(ix2,jx0);
1093 dy20 = _mm256_sub_ps(iy2,jy0);
1094 dz20 = _mm256_sub_ps(iz2,jz0);
1095 dx30 = _mm256_sub_ps(ix3,jx0);
1096 dy30 = _mm256_sub_ps(iy3,jy0);
1097 dz30 = _mm256_sub_ps(iz3,jz0);
1099 /* Calculate squared distance and things based on it */
1100 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1101 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1102 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1104 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1105 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1106 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1108 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1109 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1110 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1112 /* Load parameters for j particles */
1113 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1114 charge+jnrC+0,charge+jnrD+0,
1115 charge+jnrE+0,charge+jnrF+0,
1116 charge+jnrG+0,charge+jnrH+0);
1118 fjx0 = _mm256_setzero_ps();
1119 fjy0 = _mm256_setzero_ps();
1120 fjz0 = _mm256_setzero_ps();
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1129 r10 = _mm256_mul_ps(rsq10,rinv10);
1130 r10 = _mm256_andnot_ps(dummy_mask,r10);
1132 /* Compute parameters for interactions between i and j atoms */
1133 qq10 = _mm256_mul_ps(iq1,jq0);
1135 /* EWALD ELECTROSTATICS */
1137 /* Analytical PME correction */
1138 zeta2 = _mm256_mul_ps(beta2,rsq10);
1139 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1140 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1141 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1142 felec = _mm256_mul_ps(qq10,felec);
1144 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1148 fscal = _mm256_and_ps(fscal,cutoff_mask);
1150 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1152 /* Calculate temporary vectorial force */
1153 tx = _mm256_mul_ps(fscal,dx10);
1154 ty = _mm256_mul_ps(fscal,dy10);
1155 tz = _mm256_mul_ps(fscal,dz10);
1157 /* Update vectorial force */
1158 fix1 = _mm256_add_ps(fix1,tx);
1159 fiy1 = _mm256_add_ps(fiy1,ty);
1160 fiz1 = _mm256_add_ps(fiz1,tz);
1162 fjx0 = _mm256_add_ps(fjx0,tx);
1163 fjy0 = _mm256_add_ps(fjy0,ty);
1164 fjz0 = _mm256_add_ps(fjz0,tz);
1168 /**************************
1169 * CALCULATE INTERACTIONS *
1170 **************************/
1172 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1175 r20 = _mm256_mul_ps(rsq20,rinv20);
1176 r20 = _mm256_andnot_ps(dummy_mask,r20);
1178 /* Compute parameters for interactions between i and j atoms */
1179 qq20 = _mm256_mul_ps(iq2,jq0);
1181 /* EWALD ELECTROSTATICS */
1183 /* Analytical PME correction */
1184 zeta2 = _mm256_mul_ps(beta2,rsq20);
1185 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1186 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1187 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1188 felec = _mm256_mul_ps(qq20,felec);
1190 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1194 fscal = _mm256_and_ps(fscal,cutoff_mask);
1196 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1198 /* Calculate temporary vectorial force */
1199 tx = _mm256_mul_ps(fscal,dx20);
1200 ty = _mm256_mul_ps(fscal,dy20);
1201 tz = _mm256_mul_ps(fscal,dz20);
1203 /* Update vectorial force */
1204 fix2 = _mm256_add_ps(fix2,tx);
1205 fiy2 = _mm256_add_ps(fiy2,ty);
1206 fiz2 = _mm256_add_ps(fiz2,tz);
1208 fjx0 = _mm256_add_ps(fjx0,tx);
1209 fjy0 = _mm256_add_ps(fjy0,ty);
1210 fjz0 = _mm256_add_ps(fjz0,tz);
1214 /**************************
1215 * CALCULATE INTERACTIONS *
1216 **************************/
1218 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1221 r30 = _mm256_mul_ps(rsq30,rinv30);
1222 r30 = _mm256_andnot_ps(dummy_mask,r30);
1224 /* Compute parameters for interactions between i and j atoms */
1225 qq30 = _mm256_mul_ps(iq3,jq0);
1227 /* EWALD ELECTROSTATICS */
1229 /* Analytical PME correction */
1230 zeta2 = _mm256_mul_ps(beta2,rsq30);
1231 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1232 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1233 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1234 felec = _mm256_mul_ps(qq30,felec);
1236 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1240 fscal = _mm256_and_ps(fscal,cutoff_mask);
1242 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1244 /* Calculate temporary vectorial force */
1245 tx = _mm256_mul_ps(fscal,dx30);
1246 ty = _mm256_mul_ps(fscal,dy30);
1247 tz = _mm256_mul_ps(fscal,dz30);
1249 /* Update vectorial force */
1250 fix3 = _mm256_add_ps(fix3,tx);
1251 fiy3 = _mm256_add_ps(fiy3,ty);
1252 fiz3 = _mm256_add_ps(fiz3,tz);
1254 fjx0 = _mm256_add_ps(fjx0,tx);
1255 fjy0 = _mm256_add_ps(fjy0,ty);
1256 fjz0 = _mm256_add_ps(fjz0,tz);
1260 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1261 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1262 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1263 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1264 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1265 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1266 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1267 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1269 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1271 /* Inner loop uses 183 flops */
1274 /* End of innermost loop */
1276 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1277 f+i_coord_offset+DIM,fshift+i_shift_offset);
1279 /* Increment number of inner iterations */
1280 inneriter += j_index_end - j_index_start;
1282 /* Outer loop uses 18 flops */
1285 /* Increment number of outer iterations */
1288 /* Update outer/inner flops */
1290 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*183);