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36 * Note: this file was generated by the GROMACS avx_256_double 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_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_double
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 refer to j loop unrolling done with AVX, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m256d dummy_mask,cutoff_mask;
98 __m128 tmpmask0,tmpmask1;
99 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
100 __m256d one = _mm256_set1_pd(1.0);
101 __m256d two = _mm256_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm256_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = _mm256_set1_pd(fr->ic->k_rf);
116 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
117 crf = _mm256_set1_pd(fr->ic->c_rf);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
122 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
123 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = 0;
135 for(iidx=0;iidx<4*DIM;iidx++)
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
156 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
158 fix0 = _mm256_setzero_pd();
159 fiy0 = _mm256_setzero_pd();
160 fiz0 = _mm256_setzero_pd();
161 fix1 = _mm256_setzero_pd();
162 fiy1 = _mm256_setzero_pd();
163 fiz1 = _mm256_setzero_pd();
164 fix2 = _mm256_setzero_pd();
165 fiy2 = _mm256_setzero_pd();
166 fiz2 = _mm256_setzero_pd();
168 /* Reset potential sums */
169 velecsum = _mm256_setzero_pd();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
175 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
182 j_coord_offsetC = DIM*jnrC;
183 j_coord_offsetD = DIM*jnrD;
185 /* load j atom coordinates */
186 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
187 x+j_coord_offsetC,x+j_coord_offsetD,
190 /* Calculate displacement vector */
191 dx00 = _mm256_sub_pd(ix0,jx0);
192 dy00 = _mm256_sub_pd(iy0,jy0);
193 dz00 = _mm256_sub_pd(iz0,jz0);
194 dx10 = _mm256_sub_pd(ix1,jx0);
195 dy10 = _mm256_sub_pd(iy1,jy0);
196 dz10 = _mm256_sub_pd(iz1,jz0);
197 dx20 = _mm256_sub_pd(ix2,jx0);
198 dy20 = _mm256_sub_pd(iy2,jy0);
199 dz20 = _mm256_sub_pd(iz2,jz0);
201 /* Calculate squared distance and things based on it */
202 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
203 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
204 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
206 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
207 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
208 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
210 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
211 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
212 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
214 /* Load parameters for j particles */
215 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
216 charge+jnrC+0,charge+jnrD+0);
218 fjx0 = _mm256_setzero_pd();
219 fjy0 = _mm256_setzero_pd();
220 fjz0 = _mm256_setzero_pd();
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 /* Compute parameters for interactions between i and j atoms */
227 qq00 = _mm256_mul_pd(iq0,jq0);
229 /* REACTION-FIELD ELECTROSTATICS */
230 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
231 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
233 /* Update potential sum for this i atom from the interaction with this j atom. */
234 velecsum = _mm256_add_pd(velecsum,velec);
238 /* Calculate temporary vectorial force */
239 tx = _mm256_mul_pd(fscal,dx00);
240 ty = _mm256_mul_pd(fscal,dy00);
241 tz = _mm256_mul_pd(fscal,dz00);
243 /* Update vectorial force */
244 fix0 = _mm256_add_pd(fix0,tx);
245 fiy0 = _mm256_add_pd(fiy0,ty);
246 fiz0 = _mm256_add_pd(fiz0,tz);
248 fjx0 = _mm256_add_pd(fjx0,tx);
249 fjy0 = _mm256_add_pd(fjy0,ty);
250 fjz0 = _mm256_add_pd(fjz0,tz);
252 /**************************
253 * CALCULATE INTERACTIONS *
254 **************************/
256 /* Compute parameters for interactions between i and j atoms */
257 qq10 = _mm256_mul_pd(iq1,jq0);
259 /* REACTION-FIELD ELECTROSTATICS */
260 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
261 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
263 /* Update potential sum for this i atom from the interaction with this j atom. */
264 velecsum = _mm256_add_pd(velecsum,velec);
268 /* Calculate temporary vectorial force */
269 tx = _mm256_mul_pd(fscal,dx10);
270 ty = _mm256_mul_pd(fscal,dy10);
271 tz = _mm256_mul_pd(fscal,dz10);
273 /* Update vectorial force */
274 fix1 = _mm256_add_pd(fix1,tx);
275 fiy1 = _mm256_add_pd(fiy1,ty);
276 fiz1 = _mm256_add_pd(fiz1,tz);
278 fjx0 = _mm256_add_pd(fjx0,tx);
279 fjy0 = _mm256_add_pd(fjy0,ty);
280 fjz0 = _mm256_add_pd(fjz0,tz);
282 /**************************
283 * CALCULATE INTERACTIONS *
284 **************************/
286 /* Compute parameters for interactions between i and j atoms */
287 qq20 = _mm256_mul_pd(iq2,jq0);
289 /* REACTION-FIELD ELECTROSTATICS */
290 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
291 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velecsum = _mm256_add_pd(velecsum,velec);
298 /* Calculate temporary vectorial force */
299 tx = _mm256_mul_pd(fscal,dx20);
300 ty = _mm256_mul_pd(fscal,dy20);
301 tz = _mm256_mul_pd(fscal,dz20);
303 /* Update vectorial force */
304 fix2 = _mm256_add_pd(fix2,tx);
305 fiy2 = _mm256_add_pd(fiy2,ty);
306 fiz2 = _mm256_add_pd(fiz2,tz);
308 fjx0 = _mm256_add_pd(fjx0,tx);
309 fjy0 = _mm256_add_pd(fjy0,ty);
310 fjz0 = _mm256_add_pd(fjz0,tz);
312 fjptrA = f+j_coord_offsetA;
313 fjptrB = f+j_coord_offsetB;
314 fjptrC = f+j_coord_offsetC;
315 fjptrD = f+j_coord_offsetD;
317 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
319 /* Inner loop uses 99 flops */
325 /* Get j neighbor index, and coordinate index */
326 jnrlistA = jjnr[jidx];
327 jnrlistB = jjnr[jidx+1];
328 jnrlistC = jjnr[jidx+2];
329 jnrlistD = jjnr[jidx+3];
330 /* Sign of each element will be negative for non-real atoms.
331 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
332 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
334 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
336 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
337 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
338 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
340 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
341 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
342 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
343 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
344 j_coord_offsetA = DIM*jnrA;
345 j_coord_offsetB = DIM*jnrB;
346 j_coord_offsetC = DIM*jnrC;
347 j_coord_offsetD = DIM*jnrD;
349 /* load j atom coordinates */
350 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
351 x+j_coord_offsetC,x+j_coord_offsetD,
354 /* Calculate displacement vector */
355 dx00 = _mm256_sub_pd(ix0,jx0);
356 dy00 = _mm256_sub_pd(iy0,jy0);
357 dz00 = _mm256_sub_pd(iz0,jz0);
358 dx10 = _mm256_sub_pd(ix1,jx0);
359 dy10 = _mm256_sub_pd(iy1,jy0);
360 dz10 = _mm256_sub_pd(iz1,jz0);
361 dx20 = _mm256_sub_pd(ix2,jx0);
362 dy20 = _mm256_sub_pd(iy2,jy0);
363 dz20 = _mm256_sub_pd(iz2,jz0);
365 /* Calculate squared distance and things based on it */
366 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
367 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
368 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
370 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
371 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
372 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
374 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
375 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
376 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
378 /* Load parameters for j particles */
379 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
380 charge+jnrC+0,charge+jnrD+0);
382 fjx0 = _mm256_setzero_pd();
383 fjy0 = _mm256_setzero_pd();
384 fjz0 = _mm256_setzero_pd();
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 /* Compute parameters for interactions between i and j atoms */
391 qq00 = _mm256_mul_pd(iq0,jq0);
393 /* REACTION-FIELD ELECTROSTATICS */
394 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
395 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velec = _mm256_andnot_pd(dummy_mask,velec);
399 velecsum = _mm256_add_pd(velecsum,velec);
403 fscal = _mm256_andnot_pd(dummy_mask,fscal);
405 /* Calculate temporary vectorial force */
406 tx = _mm256_mul_pd(fscal,dx00);
407 ty = _mm256_mul_pd(fscal,dy00);
408 tz = _mm256_mul_pd(fscal,dz00);
410 /* Update vectorial force */
411 fix0 = _mm256_add_pd(fix0,tx);
412 fiy0 = _mm256_add_pd(fiy0,ty);
413 fiz0 = _mm256_add_pd(fiz0,tz);
415 fjx0 = _mm256_add_pd(fjx0,tx);
416 fjy0 = _mm256_add_pd(fjy0,ty);
417 fjz0 = _mm256_add_pd(fjz0,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 /* Compute parameters for interactions between i and j atoms */
424 qq10 = _mm256_mul_pd(iq1,jq0);
426 /* REACTION-FIELD ELECTROSTATICS */
427 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
428 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
430 /* Update potential sum for this i atom from the interaction with this j atom. */
431 velec = _mm256_andnot_pd(dummy_mask,velec);
432 velecsum = _mm256_add_pd(velecsum,velec);
436 fscal = _mm256_andnot_pd(dummy_mask,fscal);
438 /* Calculate temporary vectorial force */
439 tx = _mm256_mul_pd(fscal,dx10);
440 ty = _mm256_mul_pd(fscal,dy10);
441 tz = _mm256_mul_pd(fscal,dz10);
443 /* Update vectorial force */
444 fix1 = _mm256_add_pd(fix1,tx);
445 fiy1 = _mm256_add_pd(fiy1,ty);
446 fiz1 = _mm256_add_pd(fiz1,tz);
448 fjx0 = _mm256_add_pd(fjx0,tx);
449 fjy0 = _mm256_add_pd(fjy0,ty);
450 fjz0 = _mm256_add_pd(fjz0,tz);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 /* Compute parameters for interactions between i and j atoms */
457 qq20 = _mm256_mul_pd(iq2,jq0);
459 /* REACTION-FIELD ELECTROSTATICS */
460 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
461 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velec = _mm256_andnot_pd(dummy_mask,velec);
465 velecsum = _mm256_add_pd(velecsum,velec);
469 fscal = _mm256_andnot_pd(dummy_mask,fscal);
471 /* Calculate temporary vectorial force */
472 tx = _mm256_mul_pd(fscal,dx20);
473 ty = _mm256_mul_pd(fscal,dy20);
474 tz = _mm256_mul_pd(fscal,dz20);
476 /* Update vectorial force */
477 fix2 = _mm256_add_pd(fix2,tx);
478 fiy2 = _mm256_add_pd(fiy2,ty);
479 fiz2 = _mm256_add_pd(fiz2,tz);
481 fjx0 = _mm256_add_pd(fjx0,tx);
482 fjy0 = _mm256_add_pd(fjy0,ty);
483 fjz0 = _mm256_add_pd(fjz0,tz);
485 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
486 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
487 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
488 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
490 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
492 /* Inner loop uses 99 flops */
495 /* End of innermost loop */
497 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
498 f+i_coord_offset,fshift+i_shift_offset);
501 /* Update potential energies */
502 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
504 /* Increment number of inner iterations */
505 inneriter += j_index_end - j_index_start;
507 /* Outer loop uses 19 flops */
510 /* Increment number of outer iterations */
513 /* Update outer/inner flops */
515 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*99);
518 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_double
519 * Electrostatics interaction: ReactionField
520 * VdW interaction: None
521 * Geometry: Water3-Particle
522 * Calculate force/pot: Force
525 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_double
526 (t_nblist * gmx_restrict nlist,
527 rvec * gmx_restrict xx,
528 rvec * gmx_restrict ff,
529 t_forcerec * gmx_restrict fr,
530 t_mdatoms * gmx_restrict mdatoms,
531 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
532 t_nrnb * gmx_restrict nrnb)
534 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
535 * just 0 for non-waters.
536 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
537 * jnr indices corresponding to data put in the four positions in the SIMD register.
539 int i_shift_offset,i_coord_offset,outeriter,inneriter;
540 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
541 int jnrA,jnrB,jnrC,jnrD;
542 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
543 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
544 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
545 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
547 real *shiftvec,*fshift,*x,*f;
548 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
550 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
551 real * vdwioffsetptr0;
552 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
553 real * vdwioffsetptr1;
554 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
555 real * vdwioffsetptr2;
556 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
557 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
558 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
559 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
560 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
561 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
562 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
564 __m256d dummy_mask,cutoff_mask;
565 __m128 tmpmask0,tmpmask1;
566 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
567 __m256d one = _mm256_set1_pd(1.0);
568 __m256d two = _mm256_set1_pd(2.0);
574 jindex = nlist->jindex;
576 shiftidx = nlist->shift;
578 shiftvec = fr->shift_vec[0];
579 fshift = fr->fshift[0];
580 facel = _mm256_set1_pd(fr->epsfac);
581 charge = mdatoms->chargeA;
582 krf = _mm256_set1_pd(fr->ic->k_rf);
583 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
584 crf = _mm256_set1_pd(fr->ic->c_rf);
586 /* Setup water-specific parameters */
587 inr = nlist->iinr[0];
588 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
589 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
590 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
592 /* Avoid stupid compiler warnings */
593 jnrA = jnrB = jnrC = jnrD = 0;
602 for(iidx=0;iidx<4*DIM;iidx++)
607 /* Start outer loop over neighborlists */
608 for(iidx=0; iidx<nri; iidx++)
610 /* Load shift vector for this list */
611 i_shift_offset = DIM*shiftidx[iidx];
613 /* Load limits for loop over neighbors */
614 j_index_start = jindex[iidx];
615 j_index_end = jindex[iidx+1];
617 /* Get outer coordinate index */
619 i_coord_offset = DIM*inr;
621 /* Load i particle coords and add shift vector */
622 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
623 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
625 fix0 = _mm256_setzero_pd();
626 fiy0 = _mm256_setzero_pd();
627 fiz0 = _mm256_setzero_pd();
628 fix1 = _mm256_setzero_pd();
629 fiy1 = _mm256_setzero_pd();
630 fiz1 = _mm256_setzero_pd();
631 fix2 = _mm256_setzero_pd();
632 fiy2 = _mm256_setzero_pd();
633 fiz2 = _mm256_setzero_pd();
635 /* Start inner kernel loop */
636 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
639 /* Get j neighbor index, and coordinate index */
644 j_coord_offsetA = DIM*jnrA;
645 j_coord_offsetB = DIM*jnrB;
646 j_coord_offsetC = DIM*jnrC;
647 j_coord_offsetD = DIM*jnrD;
649 /* load j atom coordinates */
650 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
651 x+j_coord_offsetC,x+j_coord_offsetD,
654 /* Calculate displacement vector */
655 dx00 = _mm256_sub_pd(ix0,jx0);
656 dy00 = _mm256_sub_pd(iy0,jy0);
657 dz00 = _mm256_sub_pd(iz0,jz0);
658 dx10 = _mm256_sub_pd(ix1,jx0);
659 dy10 = _mm256_sub_pd(iy1,jy0);
660 dz10 = _mm256_sub_pd(iz1,jz0);
661 dx20 = _mm256_sub_pd(ix2,jx0);
662 dy20 = _mm256_sub_pd(iy2,jy0);
663 dz20 = _mm256_sub_pd(iz2,jz0);
665 /* Calculate squared distance and things based on it */
666 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
667 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
668 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
670 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
671 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
672 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
674 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
675 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
676 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
678 /* Load parameters for j particles */
679 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
680 charge+jnrC+0,charge+jnrD+0);
682 fjx0 = _mm256_setzero_pd();
683 fjy0 = _mm256_setzero_pd();
684 fjz0 = _mm256_setzero_pd();
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 /* Compute parameters for interactions between i and j atoms */
691 qq00 = _mm256_mul_pd(iq0,jq0);
693 /* REACTION-FIELD ELECTROSTATICS */
694 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
698 /* Calculate temporary vectorial force */
699 tx = _mm256_mul_pd(fscal,dx00);
700 ty = _mm256_mul_pd(fscal,dy00);
701 tz = _mm256_mul_pd(fscal,dz00);
703 /* Update vectorial force */
704 fix0 = _mm256_add_pd(fix0,tx);
705 fiy0 = _mm256_add_pd(fiy0,ty);
706 fiz0 = _mm256_add_pd(fiz0,tz);
708 fjx0 = _mm256_add_pd(fjx0,tx);
709 fjy0 = _mm256_add_pd(fjy0,ty);
710 fjz0 = _mm256_add_pd(fjz0,tz);
712 /**************************
713 * CALCULATE INTERACTIONS *
714 **************************/
716 /* Compute parameters for interactions between i and j atoms */
717 qq10 = _mm256_mul_pd(iq1,jq0);
719 /* REACTION-FIELD ELECTROSTATICS */
720 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
724 /* Calculate temporary vectorial force */
725 tx = _mm256_mul_pd(fscal,dx10);
726 ty = _mm256_mul_pd(fscal,dy10);
727 tz = _mm256_mul_pd(fscal,dz10);
729 /* Update vectorial force */
730 fix1 = _mm256_add_pd(fix1,tx);
731 fiy1 = _mm256_add_pd(fiy1,ty);
732 fiz1 = _mm256_add_pd(fiz1,tz);
734 fjx0 = _mm256_add_pd(fjx0,tx);
735 fjy0 = _mm256_add_pd(fjy0,ty);
736 fjz0 = _mm256_add_pd(fjz0,tz);
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
742 /* Compute parameters for interactions between i and j atoms */
743 qq20 = _mm256_mul_pd(iq2,jq0);
745 /* REACTION-FIELD ELECTROSTATICS */
746 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
750 /* Calculate temporary vectorial force */
751 tx = _mm256_mul_pd(fscal,dx20);
752 ty = _mm256_mul_pd(fscal,dy20);
753 tz = _mm256_mul_pd(fscal,dz20);
755 /* Update vectorial force */
756 fix2 = _mm256_add_pd(fix2,tx);
757 fiy2 = _mm256_add_pd(fiy2,ty);
758 fiz2 = _mm256_add_pd(fiz2,tz);
760 fjx0 = _mm256_add_pd(fjx0,tx);
761 fjy0 = _mm256_add_pd(fjy0,ty);
762 fjz0 = _mm256_add_pd(fjz0,tz);
764 fjptrA = f+j_coord_offsetA;
765 fjptrB = f+j_coord_offsetB;
766 fjptrC = f+j_coord_offsetC;
767 fjptrD = f+j_coord_offsetD;
769 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
771 /* Inner loop uses 84 flops */
777 /* Get j neighbor index, and coordinate index */
778 jnrlistA = jjnr[jidx];
779 jnrlistB = jjnr[jidx+1];
780 jnrlistC = jjnr[jidx+2];
781 jnrlistD = jjnr[jidx+3];
782 /* Sign of each element will be negative for non-real atoms.
783 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
784 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
786 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
788 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
789 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
790 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
792 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
793 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
794 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
795 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
796 j_coord_offsetA = DIM*jnrA;
797 j_coord_offsetB = DIM*jnrB;
798 j_coord_offsetC = DIM*jnrC;
799 j_coord_offsetD = DIM*jnrD;
801 /* load j atom coordinates */
802 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
803 x+j_coord_offsetC,x+j_coord_offsetD,
806 /* Calculate displacement vector */
807 dx00 = _mm256_sub_pd(ix0,jx0);
808 dy00 = _mm256_sub_pd(iy0,jy0);
809 dz00 = _mm256_sub_pd(iz0,jz0);
810 dx10 = _mm256_sub_pd(ix1,jx0);
811 dy10 = _mm256_sub_pd(iy1,jy0);
812 dz10 = _mm256_sub_pd(iz1,jz0);
813 dx20 = _mm256_sub_pd(ix2,jx0);
814 dy20 = _mm256_sub_pd(iy2,jy0);
815 dz20 = _mm256_sub_pd(iz2,jz0);
817 /* Calculate squared distance and things based on it */
818 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
819 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
820 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
822 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
823 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
824 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
826 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
827 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
828 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
830 /* Load parameters for j particles */
831 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
832 charge+jnrC+0,charge+jnrD+0);
834 fjx0 = _mm256_setzero_pd();
835 fjy0 = _mm256_setzero_pd();
836 fjz0 = _mm256_setzero_pd();
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 /* Compute parameters for interactions between i and j atoms */
843 qq00 = _mm256_mul_pd(iq0,jq0);
845 /* REACTION-FIELD ELECTROSTATICS */
846 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
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 /* REACTION-FIELD ELECTROSTATICS */
874 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
878 fscal = _mm256_andnot_pd(dummy_mask,fscal);
880 /* Calculate temporary vectorial force */
881 tx = _mm256_mul_pd(fscal,dx10);
882 ty = _mm256_mul_pd(fscal,dy10);
883 tz = _mm256_mul_pd(fscal,dz10);
885 /* Update vectorial force */
886 fix1 = _mm256_add_pd(fix1,tx);
887 fiy1 = _mm256_add_pd(fiy1,ty);
888 fiz1 = _mm256_add_pd(fiz1,tz);
890 fjx0 = _mm256_add_pd(fjx0,tx);
891 fjy0 = _mm256_add_pd(fjy0,ty);
892 fjz0 = _mm256_add_pd(fjz0,tz);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 /* Compute parameters for interactions between i and j atoms */
899 qq20 = _mm256_mul_pd(iq2,jq0);
901 /* REACTION-FIELD ELECTROSTATICS */
902 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
906 fscal = _mm256_andnot_pd(dummy_mask,fscal);
908 /* Calculate temporary vectorial force */
909 tx = _mm256_mul_pd(fscal,dx20);
910 ty = _mm256_mul_pd(fscal,dy20);
911 tz = _mm256_mul_pd(fscal,dz20);
913 /* Update vectorial force */
914 fix2 = _mm256_add_pd(fix2,tx);
915 fiy2 = _mm256_add_pd(fiy2,ty);
916 fiz2 = _mm256_add_pd(fiz2,tz);
918 fjx0 = _mm256_add_pd(fjx0,tx);
919 fjy0 = _mm256_add_pd(fjy0,ty);
920 fjz0 = _mm256_add_pd(fjz0,tz);
922 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
923 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
924 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
925 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
927 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
929 /* Inner loop uses 84 flops */
932 /* End of innermost loop */
934 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
935 f+i_coord_offset,fshift+i_shift_offset);
937 /* Increment number of inner iterations */
938 inneriter += j_index_end - j_index_start;
940 /* Outer loop uses 18 flops */
943 /* Increment number of outer iterations */
946 /* Update outer/inner flops */
948 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*84);