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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_ElecCoul_VdwNone_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW3P1_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 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m256d dummy_mask,cutoff_mask;
100 __m128 tmpmask0,tmpmask1;
101 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
102 __m256d one = _mm256_set1_pd(1.0);
103 __m256d two = _mm256_set1_pd(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm256_set1_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
118 /* Setup water-specific parameters */
119 inr = nlist->iinr[0];
120 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
121 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
122 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
124 /* Avoid stupid compiler warnings */
125 jnrA = jnrB = jnrC = jnrD = 0;
134 for(iidx=0;iidx<4*DIM;iidx++)
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
155 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
157 fix0 = _mm256_setzero_pd();
158 fiy0 = _mm256_setzero_pd();
159 fiz0 = _mm256_setzero_pd();
160 fix1 = _mm256_setzero_pd();
161 fiy1 = _mm256_setzero_pd();
162 fiz1 = _mm256_setzero_pd();
163 fix2 = _mm256_setzero_pd();
164 fiy2 = _mm256_setzero_pd();
165 fiz2 = _mm256_setzero_pd();
167 /* Reset potential sums */
168 velecsum = _mm256_setzero_pd();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
174 /* Get j neighbor index, and coordinate index */
179 j_coord_offsetA = DIM*jnrA;
180 j_coord_offsetB = DIM*jnrB;
181 j_coord_offsetC = DIM*jnrC;
182 j_coord_offsetD = DIM*jnrD;
184 /* load j atom coordinates */
185 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
186 x+j_coord_offsetC,x+j_coord_offsetD,
189 /* Calculate displacement vector */
190 dx00 = _mm256_sub_pd(ix0,jx0);
191 dy00 = _mm256_sub_pd(iy0,jy0);
192 dz00 = _mm256_sub_pd(iz0,jz0);
193 dx10 = _mm256_sub_pd(ix1,jx0);
194 dy10 = _mm256_sub_pd(iy1,jy0);
195 dz10 = _mm256_sub_pd(iz1,jz0);
196 dx20 = _mm256_sub_pd(ix2,jx0);
197 dy20 = _mm256_sub_pd(iy2,jy0);
198 dz20 = _mm256_sub_pd(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
202 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
203 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
205 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
206 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
207 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
209 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
210 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
211 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
213 /* Load parameters for j particles */
214 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
215 charge+jnrC+0,charge+jnrD+0);
217 fjx0 = _mm256_setzero_pd();
218 fjy0 = _mm256_setzero_pd();
219 fjz0 = _mm256_setzero_pd();
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 /* Compute parameters for interactions between i and j atoms */
226 qq00 = _mm256_mul_pd(iq0,jq0);
228 /* COULOMB ELECTROSTATICS */
229 velec = _mm256_mul_pd(qq00,rinv00);
230 felec = _mm256_mul_pd(velec,rinvsq00);
232 /* Update potential sum for this i atom from the interaction with this j atom. */
233 velecsum = _mm256_add_pd(velecsum,velec);
237 /* Calculate temporary vectorial force */
238 tx = _mm256_mul_pd(fscal,dx00);
239 ty = _mm256_mul_pd(fscal,dy00);
240 tz = _mm256_mul_pd(fscal,dz00);
242 /* Update vectorial force */
243 fix0 = _mm256_add_pd(fix0,tx);
244 fiy0 = _mm256_add_pd(fiy0,ty);
245 fiz0 = _mm256_add_pd(fiz0,tz);
247 fjx0 = _mm256_add_pd(fjx0,tx);
248 fjy0 = _mm256_add_pd(fjy0,ty);
249 fjz0 = _mm256_add_pd(fjz0,tz);
251 /**************************
252 * CALCULATE INTERACTIONS *
253 **************************/
255 /* Compute parameters for interactions between i and j atoms */
256 qq10 = _mm256_mul_pd(iq1,jq0);
258 /* COULOMB ELECTROSTATICS */
259 velec = _mm256_mul_pd(qq10,rinv10);
260 felec = _mm256_mul_pd(velec,rinvsq10);
262 /* Update potential sum for this i atom from the interaction with this j atom. */
263 velecsum = _mm256_add_pd(velecsum,velec);
267 /* Calculate temporary vectorial force */
268 tx = _mm256_mul_pd(fscal,dx10);
269 ty = _mm256_mul_pd(fscal,dy10);
270 tz = _mm256_mul_pd(fscal,dz10);
272 /* Update vectorial force */
273 fix1 = _mm256_add_pd(fix1,tx);
274 fiy1 = _mm256_add_pd(fiy1,ty);
275 fiz1 = _mm256_add_pd(fiz1,tz);
277 fjx0 = _mm256_add_pd(fjx0,tx);
278 fjy0 = _mm256_add_pd(fjy0,ty);
279 fjz0 = _mm256_add_pd(fjz0,tz);
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 /* Compute parameters for interactions between i and j atoms */
286 qq20 = _mm256_mul_pd(iq2,jq0);
288 /* COULOMB ELECTROSTATICS */
289 velec = _mm256_mul_pd(qq20,rinv20);
290 felec = _mm256_mul_pd(velec,rinvsq20);
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 velecsum = _mm256_add_pd(velecsum,velec);
297 /* Calculate temporary vectorial force */
298 tx = _mm256_mul_pd(fscal,dx20);
299 ty = _mm256_mul_pd(fscal,dy20);
300 tz = _mm256_mul_pd(fscal,dz20);
302 /* Update vectorial force */
303 fix2 = _mm256_add_pd(fix2,tx);
304 fiy2 = _mm256_add_pd(fiy2,ty);
305 fiz2 = _mm256_add_pd(fiz2,tz);
307 fjx0 = _mm256_add_pd(fjx0,tx);
308 fjy0 = _mm256_add_pd(fjy0,ty);
309 fjz0 = _mm256_add_pd(fjz0,tz);
311 fjptrA = f+j_coord_offsetA;
312 fjptrB = f+j_coord_offsetB;
313 fjptrC = f+j_coord_offsetC;
314 fjptrD = f+j_coord_offsetD;
316 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
318 /* Inner loop uses 84 flops */
324 /* Get j neighbor index, and coordinate index */
325 jnrlistA = jjnr[jidx];
326 jnrlistB = jjnr[jidx+1];
327 jnrlistC = jjnr[jidx+2];
328 jnrlistD = jjnr[jidx+3];
329 /* Sign of each element will be negative for non-real atoms.
330 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
331 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
333 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
335 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
336 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
337 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
339 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
340 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
341 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
342 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
343 j_coord_offsetA = DIM*jnrA;
344 j_coord_offsetB = DIM*jnrB;
345 j_coord_offsetC = DIM*jnrC;
346 j_coord_offsetD = DIM*jnrD;
348 /* load j atom coordinates */
349 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
350 x+j_coord_offsetC,x+j_coord_offsetD,
353 /* Calculate displacement vector */
354 dx00 = _mm256_sub_pd(ix0,jx0);
355 dy00 = _mm256_sub_pd(iy0,jy0);
356 dz00 = _mm256_sub_pd(iz0,jz0);
357 dx10 = _mm256_sub_pd(ix1,jx0);
358 dy10 = _mm256_sub_pd(iy1,jy0);
359 dz10 = _mm256_sub_pd(iz1,jz0);
360 dx20 = _mm256_sub_pd(ix2,jx0);
361 dy20 = _mm256_sub_pd(iy2,jy0);
362 dz20 = _mm256_sub_pd(iz2,jz0);
364 /* Calculate squared distance and things based on it */
365 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
366 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
367 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
369 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
370 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
371 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
373 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
374 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
375 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
377 /* Load parameters for j particles */
378 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
379 charge+jnrC+0,charge+jnrD+0);
381 fjx0 = _mm256_setzero_pd();
382 fjy0 = _mm256_setzero_pd();
383 fjz0 = _mm256_setzero_pd();
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 /* Compute parameters for interactions between i and j atoms */
390 qq00 = _mm256_mul_pd(iq0,jq0);
392 /* COULOMB ELECTROSTATICS */
393 velec = _mm256_mul_pd(qq00,rinv00);
394 felec = _mm256_mul_pd(velec,rinvsq00);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm256_andnot_pd(dummy_mask,velec);
398 velecsum = _mm256_add_pd(velecsum,velec);
402 fscal = _mm256_andnot_pd(dummy_mask,fscal);
404 /* Calculate temporary vectorial force */
405 tx = _mm256_mul_pd(fscal,dx00);
406 ty = _mm256_mul_pd(fscal,dy00);
407 tz = _mm256_mul_pd(fscal,dz00);
409 /* Update vectorial force */
410 fix0 = _mm256_add_pd(fix0,tx);
411 fiy0 = _mm256_add_pd(fiy0,ty);
412 fiz0 = _mm256_add_pd(fiz0,tz);
414 fjx0 = _mm256_add_pd(fjx0,tx);
415 fjy0 = _mm256_add_pd(fjy0,ty);
416 fjz0 = _mm256_add_pd(fjz0,tz);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 /* Compute parameters for interactions between i and j atoms */
423 qq10 = _mm256_mul_pd(iq1,jq0);
425 /* COULOMB ELECTROSTATICS */
426 velec = _mm256_mul_pd(qq10,rinv10);
427 felec = _mm256_mul_pd(velec,rinvsq10);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velec = _mm256_andnot_pd(dummy_mask,velec);
431 velecsum = _mm256_add_pd(velecsum,velec);
435 fscal = _mm256_andnot_pd(dummy_mask,fscal);
437 /* Calculate temporary vectorial force */
438 tx = _mm256_mul_pd(fscal,dx10);
439 ty = _mm256_mul_pd(fscal,dy10);
440 tz = _mm256_mul_pd(fscal,dz10);
442 /* Update vectorial force */
443 fix1 = _mm256_add_pd(fix1,tx);
444 fiy1 = _mm256_add_pd(fiy1,ty);
445 fiz1 = _mm256_add_pd(fiz1,tz);
447 fjx0 = _mm256_add_pd(fjx0,tx);
448 fjy0 = _mm256_add_pd(fjy0,ty);
449 fjz0 = _mm256_add_pd(fjz0,tz);
451 /**************************
452 * CALCULATE INTERACTIONS *
453 **************************/
455 /* Compute parameters for interactions between i and j atoms */
456 qq20 = _mm256_mul_pd(iq2,jq0);
458 /* COULOMB ELECTROSTATICS */
459 velec = _mm256_mul_pd(qq20,rinv20);
460 felec = _mm256_mul_pd(velec,rinvsq20);
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velec = _mm256_andnot_pd(dummy_mask,velec);
464 velecsum = _mm256_add_pd(velecsum,velec);
468 fscal = _mm256_andnot_pd(dummy_mask,fscal);
470 /* Calculate temporary vectorial force */
471 tx = _mm256_mul_pd(fscal,dx20);
472 ty = _mm256_mul_pd(fscal,dy20);
473 tz = _mm256_mul_pd(fscal,dz20);
475 /* Update vectorial force */
476 fix2 = _mm256_add_pd(fix2,tx);
477 fiy2 = _mm256_add_pd(fiy2,ty);
478 fiz2 = _mm256_add_pd(fiz2,tz);
480 fjx0 = _mm256_add_pd(fjx0,tx);
481 fjy0 = _mm256_add_pd(fjy0,ty);
482 fjz0 = _mm256_add_pd(fjz0,tz);
484 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
485 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
486 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
487 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
489 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
491 /* Inner loop uses 84 flops */
494 /* End of innermost loop */
496 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
497 f+i_coord_offset,fshift+i_shift_offset);
500 /* Update potential energies */
501 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
503 /* Increment number of inner iterations */
504 inneriter += j_index_end - j_index_start;
506 /* Outer loop uses 19 flops */
509 /* Increment number of outer iterations */
512 /* Update outer/inner flops */
514 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*84);
517 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_avx_256_double
518 * Electrostatics interaction: Coulomb
519 * VdW interaction: None
520 * Geometry: Water3-Particle
521 * Calculate force/pot: Force
524 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_avx_256_double
525 (t_nblist * gmx_restrict nlist,
526 rvec * gmx_restrict xx,
527 rvec * gmx_restrict ff,
528 t_forcerec * gmx_restrict fr,
529 t_mdatoms * gmx_restrict mdatoms,
530 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
531 t_nrnb * gmx_restrict nrnb)
533 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
534 * just 0 for non-waters.
535 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
536 * jnr indices corresponding to data put in the four positions in the SIMD register.
538 int i_shift_offset,i_coord_offset,outeriter,inneriter;
539 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
540 int jnrA,jnrB,jnrC,jnrD;
541 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
542 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
543 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
544 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
546 real *shiftvec,*fshift,*x,*f;
547 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
549 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
550 real * vdwioffsetptr0;
551 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
552 real * vdwioffsetptr1;
553 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
554 real * vdwioffsetptr2;
555 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
556 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
557 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
558 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
559 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
560 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
561 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
563 __m256d dummy_mask,cutoff_mask;
564 __m128 tmpmask0,tmpmask1;
565 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
566 __m256d one = _mm256_set1_pd(1.0);
567 __m256d two = _mm256_set1_pd(2.0);
573 jindex = nlist->jindex;
575 shiftidx = nlist->shift;
577 shiftvec = fr->shift_vec[0];
578 fshift = fr->fshift[0];
579 facel = _mm256_set1_pd(fr->epsfac);
580 charge = mdatoms->chargeA;
582 /* Setup water-specific parameters */
583 inr = nlist->iinr[0];
584 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
585 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
586 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
588 /* Avoid stupid compiler warnings */
589 jnrA = jnrB = jnrC = jnrD = 0;
598 for(iidx=0;iidx<4*DIM;iidx++)
603 /* Start outer loop over neighborlists */
604 for(iidx=0; iidx<nri; iidx++)
606 /* Load shift vector for this list */
607 i_shift_offset = DIM*shiftidx[iidx];
609 /* Load limits for loop over neighbors */
610 j_index_start = jindex[iidx];
611 j_index_end = jindex[iidx+1];
613 /* Get outer coordinate index */
615 i_coord_offset = DIM*inr;
617 /* Load i particle coords and add shift vector */
618 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
619 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
621 fix0 = _mm256_setzero_pd();
622 fiy0 = _mm256_setzero_pd();
623 fiz0 = _mm256_setzero_pd();
624 fix1 = _mm256_setzero_pd();
625 fiy1 = _mm256_setzero_pd();
626 fiz1 = _mm256_setzero_pd();
627 fix2 = _mm256_setzero_pd();
628 fiy2 = _mm256_setzero_pd();
629 fiz2 = _mm256_setzero_pd();
631 /* Start inner kernel loop */
632 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
635 /* Get j neighbor index, and coordinate index */
640 j_coord_offsetA = DIM*jnrA;
641 j_coord_offsetB = DIM*jnrB;
642 j_coord_offsetC = DIM*jnrC;
643 j_coord_offsetD = DIM*jnrD;
645 /* load j atom coordinates */
646 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
647 x+j_coord_offsetC,x+j_coord_offsetD,
650 /* Calculate displacement vector */
651 dx00 = _mm256_sub_pd(ix0,jx0);
652 dy00 = _mm256_sub_pd(iy0,jy0);
653 dz00 = _mm256_sub_pd(iz0,jz0);
654 dx10 = _mm256_sub_pd(ix1,jx0);
655 dy10 = _mm256_sub_pd(iy1,jy0);
656 dz10 = _mm256_sub_pd(iz1,jz0);
657 dx20 = _mm256_sub_pd(ix2,jx0);
658 dy20 = _mm256_sub_pd(iy2,jy0);
659 dz20 = _mm256_sub_pd(iz2,jz0);
661 /* Calculate squared distance and things based on it */
662 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
663 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
664 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
666 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
667 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
668 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
670 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
671 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
672 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
674 /* Load parameters for j particles */
675 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
676 charge+jnrC+0,charge+jnrD+0);
678 fjx0 = _mm256_setzero_pd();
679 fjy0 = _mm256_setzero_pd();
680 fjz0 = _mm256_setzero_pd();
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 /* Compute parameters for interactions between i and j atoms */
687 qq00 = _mm256_mul_pd(iq0,jq0);
689 /* COULOMB ELECTROSTATICS */
690 velec = _mm256_mul_pd(qq00,rinv00);
691 felec = _mm256_mul_pd(velec,rinvsq00);
695 /* Calculate temporary vectorial force */
696 tx = _mm256_mul_pd(fscal,dx00);
697 ty = _mm256_mul_pd(fscal,dy00);
698 tz = _mm256_mul_pd(fscal,dz00);
700 /* Update vectorial force */
701 fix0 = _mm256_add_pd(fix0,tx);
702 fiy0 = _mm256_add_pd(fiy0,ty);
703 fiz0 = _mm256_add_pd(fiz0,tz);
705 fjx0 = _mm256_add_pd(fjx0,tx);
706 fjy0 = _mm256_add_pd(fjy0,ty);
707 fjz0 = _mm256_add_pd(fjz0,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 /* Compute parameters for interactions between i and j atoms */
714 qq10 = _mm256_mul_pd(iq1,jq0);
716 /* COULOMB ELECTROSTATICS */
717 velec = _mm256_mul_pd(qq10,rinv10);
718 felec = _mm256_mul_pd(velec,rinvsq10);
722 /* Calculate temporary vectorial force */
723 tx = _mm256_mul_pd(fscal,dx10);
724 ty = _mm256_mul_pd(fscal,dy10);
725 tz = _mm256_mul_pd(fscal,dz10);
727 /* Update vectorial force */
728 fix1 = _mm256_add_pd(fix1,tx);
729 fiy1 = _mm256_add_pd(fiy1,ty);
730 fiz1 = _mm256_add_pd(fiz1,tz);
732 fjx0 = _mm256_add_pd(fjx0,tx);
733 fjy0 = _mm256_add_pd(fjy0,ty);
734 fjz0 = _mm256_add_pd(fjz0,tz);
736 /**************************
737 * CALCULATE INTERACTIONS *
738 **************************/
740 /* Compute parameters for interactions between i and j atoms */
741 qq20 = _mm256_mul_pd(iq2,jq0);
743 /* COULOMB ELECTROSTATICS */
744 velec = _mm256_mul_pd(qq20,rinv20);
745 felec = _mm256_mul_pd(velec,rinvsq20);
749 /* Calculate temporary vectorial force */
750 tx = _mm256_mul_pd(fscal,dx20);
751 ty = _mm256_mul_pd(fscal,dy20);
752 tz = _mm256_mul_pd(fscal,dz20);
754 /* Update vectorial force */
755 fix2 = _mm256_add_pd(fix2,tx);
756 fiy2 = _mm256_add_pd(fiy2,ty);
757 fiz2 = _mm256_add_pd(fiz2,tz);
759 fjx0 = _mm256_add_pd(fjx0,tx);
760 fjy0 = _mm256_add_pd(fjy0,ty);
761 fjz0 = _mm256_add_pd(fjz0,tz);
763 fjptrA = f+j_coord_offsetA;
764 fjptrB = f+j_coord_offsetB;
765 fjptrC = f+j_coord_offsetC;
766 fjptrD = f+j_coord_offsetD;
768 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
770 /* Inner loop uses 81 flops */
776 /* Get j neighbor index, and coordinate index */
777 jnrlistA = jjnr[jidx];
778 jnrlistB = jjnr[jidx+1];
779 jnrlistC = jjnr[jidx+2];
780 jnrlistD = jjnr[jidx+3];
781 /* Sign of each element will be negative for non-real atoms.
782 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
783 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
785 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
787 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
788 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
789 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
791 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
792 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
793 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
794 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
795 j_coord_offsetA = DIM*jnrA;
796 j_coord_offsetB = DIM*jnrB;
797 j_coord_offsetC = DIM*jnrC;
798 j_coord_offsetD = DIM*jnrD;
800 /* load j atom coordinates */
801 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
802 x+j_coord_offsetC,x+j_coord_offsetD,
805 /* Calculate displacement vector */
806 dx00 = _mm256_sub_pd(ix0,jx0);
807 dy00 = _mm256_sub_pd(iy0,jy0);
808 dz00 = _mm256_sub_pd(iz0,jz0);
809 dx10 = _mm256_sub_pd(ix1,jx0);
810 dy10 = _mm256_sub_pd(iy1,jy0);
811 dz10 = _mm256_sub_pd(iz1,jz0);
812 dx20 = _mm256_sub_pd(ix2,jx0);
813 dy20 = _mm256_sub_pd(iy2,jy0);
814 dz20 = _mm256_sub_pd(iz2,jz0);
816 /* Calculate squared distance and things based on it */
817 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
818 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
819 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
821 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
822 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
823 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
825 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
826 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
827 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
829 /* Load parameters for j particles */
830 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
831 charge+jnrC+0,charge+jnrD+0);
833 fjx0 = _mm256_setzero_pd();
834 fjy0 = _mm256_setzero_pd();
835 fjz0 = _mm256_setzero_pd();
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 /* Compute parameters for interactions between i and j atoms */
842 qq00 = _mm256_mul_pd(iq0,jq0);
844 /* COULOMB ELECTROSTATICS */
845 velec = _mm256_mul_pd(qq00,rinv00);
846 felec = _mm256_mul_pd(velec,rinvsq00);
850 fscal = _mm256_andnot_pd(dummy_mask,fscal);
852 /* Calculate temporary vectorial force */
853 tx = _mm256_mul_pd(fscal,dx00);
854 ty = _mm256_mul_pd(fscal,dy00);
855 tz = _mm256_mul_pd(fscal,dz00);
857 /* Update vectorial force */
858 fix0 = _mm256_add_pd(fix0,tx);
859 fiy0 = _mm256_add_pd(fiy0,ty);
860 fiz0 = _mm256_add_pd(fiz0,tz);
862 fjx0 = _mm256_add_pd(fjx0,tx);
863 fjy0 = _mm256_add_pd(fjy0,ty);
864 fjz0 = _mm256_add_pd(fjz0,tz);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 /* Compute parameters for interactions between i and j atoms */
871 qq10 = _mm256_mul_pd(iq1,jq0);
873 /* COULOMB ELECTROSTATICS */
874 velec = _mm256_mul_pd(qq10,rinv10);
875 felec = _mm256_mul_pd(velec,rinvsq10);
879 fscal = _mm256_andnot_pd(dummy_mask,fscal);
881 /* Calculate temporary vectorial force */
882 tx = _mm256_mul_pd(fscal,dx10);
883 ty = _mm256_mul_pd(fscal,dy10);
884 tz = _mm256_mul_pd(fscal,dz10);
886 /* Update vectorial force */
887 fix1 = _mm256_add_pd(fix1,tx);
888 fiy1 = _mm256_add_pd(fiy1,ty);
889 fiz1 = _mm256_add_pd(fiz1,tz);
891 fjx0 = _mm256_add_pd(fjx0,tx);
892 fjy0 = _mm256_add_pd(fjy0,ty);
893 fjz0 = _mm256_add_pd(fjz0,tz);
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
899 /* Compute parameters for interactions between i and j atoms */
900 qq20 = _mm256_mul_pd(iq2,jq0);
902 /* COULOMB ELECTROSTATICS */
903 velec = _mm256_mul_pd(qq20,rinv20);
904 felec = _mm256_mul_pd(velec,rinvsq20);
908 fscal = _mm256_andnot_pd(dummy_mask,fscal);
910 /* Calculate temporary vectorial force */
911 tx = _mm256_mul_pd(fscal,dx20);
912 ty = _mm256_mul_pd(fscal,dy20);
913 tz = _mm256_mul_pd(fscal,dz20);
915 /* Update vectorial force */
916 fix2 = _mm256_add_pd(fix2,tx);
917 fiy2 = _mm256_add_pd(fiy2,ty);
918 fiz2 = _mm256_add_pd(fiz2,tz);
920 fjx0 = _mm256_add_pd(fjx0,tx);
921 fjy0 = _mm256_add_pd(fjy0,ty);
922 fjz0 = _mm256_add_pd(fjz0,tz);
924 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
925 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
926 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
927 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
929 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
931 /* Inner loop uses 81 flops */
934 /* End of innermost loop */
936 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
937 f+i_coord_offset,fshift+i_shift_offset);
939 /* Increment number of inner iterations */
940 inneriter += j_index_end - j_index_start;
942 /* Outer loop uses 18 flops */
945 /* Increment number of outer iterations */
948 /* Update outer/inner flops */
950 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*81);