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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m256 dummy_mask,cutoff_mask;
100 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
101 __m256 one = _mm256_set1_ps(1.0);
102 __m256 two = _mm256_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm256_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
117 /* Setup water-specific parameters */
118 inr = nlist->iinr[0];
119 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
120 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
121 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
123 /* Avoid stupid compiler warnings */
124 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
137 for(iidx=0;iidx<4*DIM;iidx++)
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
160 fix0 = _mm256_setzero_ps();
161 fiy0 = _mm256_setzero_ps();
162 fiz0 = _mm256_setzero_ps();
163 fix1 = _mm256_setzero_ps();
164 fiy1 = _mm256_setzero_ps();
165 fiz1 = _mm256_setzero_ps();
166 fix2 = _mm256_setzero_ps();
167 fiy2 = _mm256_setzero_ps();
168 fiz2 = _mm256_setzero_ps();
170 /* Reset potential sums */
171 velecsum = _mm256_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
177 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188 j_coord_offsetC = DIM*jnrC;
189 j_coord_offsetD = DIM*jnrD;
190 j_coord_offsetE = DIM*jnrE;
191 j_coord_offsetF = DIM*jnrF;
192 j_coord_offsetG = DIM*jnrG;
193 j_coord_offsetH = DIM*jnrH;
195 /* load j atom coordinates */
196 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
197 x+j_coord_offsetC,x+j_coord_offsetD,
198 x+j_coord_offsetE,x+j_coord_offsetF,
199 x+j_coord_offsetG,x+j_coord_offsetH,
202 /* Calculate displacement vector */
203 dx00 = _mm256_sub_ps(ix0,jx0);
204 dy00 = _mm256_sub_ps(iy0,jy0);
205 dz00 = _mm256_sub_ps(iz0,jz0);
206 dx10 = _mm256_sub_ps(ix1,jx0);
207 dy10 = _mm256_sub_ps(iy1,jy0);
208 dz10 = _mm256_sub_ps(iz1,jz0);
209 dx20 = _mm256_sub_ps(ix2,jx0);
210 dy20 = _mm256_sub_ps(iy2,jy0);
211 dz20 = _mm256_sub_ps(iz2,jz0);
213 /* Calculate squared distance and things based on it */
214 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
215 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
216 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
218 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
219 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
220 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
222 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
223 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
224 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
228 charge+jnrC+0,charge+jnrD+0,
229 charge+jnrE+0,charge+jnrF+0,
230 charge+jnrG+0,charge+jnrH+0);
232 fjx0 = _mm256_setzero_ps();
233 fjy0 = _mm256_setzero_ps();
234 fjz0 = _mm256_setzero_ps();
236 /**************************
237 * CALCULATE INTERACTIONS *
238 **************************/
240 /* Compute parameters for interactions between i and j atoms */
241 qq00 = _mm256_mul_ps(iq0,jq0);
243 /* COULOMB ELECTROSTATICS */
244 velec = _mm256_mul_ps(qq00,rinv00);
245 felec = _mm256_mul_ps(velec,rinvsq00);
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 velecsum = _mm256_add_ps(velecsum,velec);
252 /* Calculate temporary vectorial force */
253 tx = _mm256_mul_ps(fscal,dx00);
254 ty = _mm256_mul_ps(fscal,dy00);
255 tz = _mm256_mul_ps(fscal,dz00);
257 /* Update vectorial force */
258 fix0 = _mm256_add_ps(fix0,tx);
259 fiy0 = _mm256_add_ps(fiy0,ty);
260 fiz0 = _mm256_add_ps(fiz0,tz);
262 fjx0 = _mm256_add_ps(fjx0,tx);
263 fjy0 = _mm256_add_ps(fjy0,ty);
264 fjz0 = _mm256_add_ps(fjz0,tz);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* Compute parameters for interactions between i and j atoms */
271 qq10 = _mm256_mul_ps(iq1,jq0);
273 /* COULOMB ELECTROSTATICS */
274 velec = _mm256_mul_ps(qq10,rinv10);
275 felec = _mm256_mul_ps(velec,rinvsq10);
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velecsum = _mm256_add_ps(velecsum,velec);
282 /* Calculate temporary vectorial force */
283 tx = _mm256_mul_ps(fscal,dx10);
284 ty = _mm256_mul_ps(fscal,dy10);
285 tz = _mm256_mul_ps(fscal,dz10);
287 /* Update vectorial force */
288 fix1 = _mm256_add_ps(fix1,tx);
289 fiy1 = _mm256_add_ps(fiy1,ty);
290 fiz1 = _mm256_add_ps(fiz1,tz);
292 fjx0 = _mm256_add_ps(fjx0,tx);
293 fjy0 = _mm256_add_ps(fjy0,ty);
294 fjz0 = _mm256_add_ps(fjz0,tz);
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 /* Compute parameters for interactions between i and j atoms */
301 qq20 = _mm256_mul_ps(iq2,jq0);
303 /* COULOMB ELECTROSTATICS */
304 velec = _mm256_mul_ps(qq20,rinv20);
305 felec = _mm256_mul_ps(velec,rinvsq20);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velecsum = _mm256_add_ps(velecsum,velec);
312 /* Calculate temporary vectorial force */
313 tx = _mm256_mul_ps(fscal,dx20);
314 ty = _mm256_mul_ps(fscal,dy20);
315 tz = _mm256_mul_ps(fscal,dz20);
317 /* Update vectorial force */
318 fix2 = _mm256_add_ps(fix2,tx);
319 fiy2 = _mm256_add_ps(fiy2,ty);
320 fiz2 = _mm256_add_ps(fiz2,tz);
322 fjx0 = _mm256_add_ps(fjx0,tx);
323 fjy0 = _mm256_add_ps(fjy0,ty);
324 fjz0 = _mm256_add_ps(fjz0,tz);
326 fjptrA = f+j_coord_offsetA;
327 fjptrB = f+j_coord_offsetB;
328 fjptrC = f+j_coord_offsetC;
329 fjptrD = f+j_coord_offsetD;
330 fjptrE = f+j_coord_offsetE;
331 fjptrF = f+j_coord_offsetF;
332 fjptrG = f+j_coord_offsetG;
333 fjptrH = f+j_coord_offsetH;
335 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
337 /* Inner loop uses 84 flops */
343 /* Get j neighbor index, and coordinate index */
344 jnrlistA = jjnr[jidx];
345 jnrlistB = jjnr[jidx+1];
346 jnrlistC = jjnr[jidx+2];
347 jnrlistD = jjnr[jidx+3];
348 jnrlistE = jjnr[jidx+4];
349 jnrlistF = jjnr[jidx+5];
350 jnrlistG = jjnr[jidx+6];
351 jnrlistH = jjnr[jidx+7];
352 /* Sign of each element will be negative for non-real atoms.
353 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
354 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
356 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
357 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
359 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
360 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
361 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
362 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
363 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
364 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
365 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
366 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
367 j_coord_offsetA = DIM*jnrA;
368 j_coord_offsetB = DIM*jnrB;
369 j_coord_offsetC = DIM*jnrC;
370 j_coord_offsetD = DIM*jnrD;
371 j_coord_offsetE = DIM*jnrE;
372 j_coord_offsetF = DIM*jnrF;
373 j_coord_offsetG = DIM*jnrG;
374 j_coord_offsetH = DIM*jnrH;
376 /* load j atom coordinates */
377 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
378 x+j_coord_offsetC,x+j_coord_offsetD,
379 x+j_coord_offsetE,x+j_coord_offsetF,
380 x+j_coord_offsetG,x+j_coord_offsetH,
383 /* Calculate displacement vector */
384 dx00 = _mm256_sub_ps(ix0,jx0);
385 dy00 = _mm256_sub_ps(iy0,jy0);
386 dz00 = _mm256_sub_ps(iz0,jz0);
387 dx10 = _mm256_sub_ps(ix1,jx0);
388 dy10 = _mm256_sub_ps(iy1,jy0);
389 dz10 = _mm256_sub_ps(iz1,jz0);
390 dx20 = _mm256_sub_ps(ix2,jx0);
391 dy20 = _mm256_sub_ps(iy2,jy0);
392 dz20 = _mm256_sub_ps(iz2,jz0);
394 /* Calculate squared distance and things based on it */
395 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
396 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
397 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
399 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
400 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
401 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
403 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
404 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
405 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
407 /* Load parameters for j particles */
408 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
409 charge+jnrC+0,charge+jnrD+0,
410 charge+jnrE+0,charge+jnrF+0,
411 charge+jnrG+0,charge+jnrH+0);
413 fjx0 = _mm256_setzero_ps();
414 fjy0 = _mm256_setzero_ps();
415 fjz0 = _mm256_setzero_ps();
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 /* Compute parameters for interactions between i and j atoms */
422 qq00 = _mm256_mul_ps(iq0,jq0);
424 /* COULOMB ELECTROSTATICS */
425 velec = _mm256_mul_ps(qq00,rinv00);
426 felec = _mm256_mul_ps(velec,rinvsq00);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velec = _mm256_andnot_ps(dummy_mask,velec);
430 velecsum = _mm256_add_ps(velecsum,velec);
434 fscal = _mm256_andnot_ps(dummy_mask,fscal);
436 /* Calculate temporary vectorial force */
437 tx = _mm256_mul_ps(fscal,dx00);
438 ty = _mm256_mul_ps(fscal,dy00);
439 tz = _mm256_mul_ps(fscal,dz00);
441 /* Update vectorial force */
442 fix0 = _mm256_add_ps(fix0,tx);
443 fiy0 = _mm256_add_ps(fiy0,ty);
444 fiz0 = _mm256_add_ps(fiz0,tz);
446 fjx0 = _mm256_add_ps(fjx0,tx);
447 fjy0 = _mm256_add_ps(fjy0,ty);
448 fjz0 = _mm256_add_ps(fjz0,tz);
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 /* Compute parameters for interactions between i and j atoms */
455 qq10 = _mm256_mul_ps(iq1,jq0);
457 /* COULOMB ELECTROSTATICS */
458 velec = _mm256_mul_ps(qq10,rinv10);
459 felec = _mm256_mul_ps(velec,rinvsq10);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm256_andnot_ps(dummy_mask,velec);
463 velecsum = _mm256_add_ps(velecsum,velec);
467 fscal = _mm256_andnot_ps(dummy_mask,fscal);
469 /* Calculate temporary vectorial force */
470 tx = _mm256_mul_ps(fscal,dx10);
471 ty = _mm256_mul_ps(fscal,dy10);
472 tz = _mm256_mul_ps(fscal,dz10);
474 /* Update vectorial force */
475 fix1 = _mm256_add_ps(fix1,tx);
476 fiy1 = _mm256_add_ps(fiy1,ty);
477 fiz1 = _mm256_add_ps(fiz1,tz);
479 fjx0 = _mm256_add_ps(fjx0,tx);
480 fjy0 = _mm256_add_ps(fjy0,ty);
481 fjz0 = _mm256_add_ps(fjz0,tz);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 /* Compute parameters for interactions between i and j atoms */
488 qq20 = _mm256_mul_ps(iq2,jq0);
490 /* COULOMB ELECTROSTATICS */
491 velec = _mm256_mul_ps(qq20,rinv20);
492 felec = _mm256_mul_ps(velec,rinvsq20);
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velec = _mm256_andnot_ps(dummy_mask,velec);
496 velecsum = _mm256_add_ps(velecsum,velec);
500 fscal = _mm256_andnot_ps(dummy_mask,fscal);
502 /* Calculate temporary vectorial force */
503 tx = _mm256_mul_ps(fscal,dx20);
504 ty = _mm256_mul_ps(fscal,dy20);
505 tz = _mm256_mul_ps(fscal,dz20);
507 /* Update vectorial force */
508 fix2 = _mm256_add_ps(fix2,tx);
509 fiy2 = _mm256_add_ps(fiy2,ty);
510 fiz2 = _mm256_add_ps(fiz2,tz);
512 fjx0 = _mm256_add_ps(fjx0,tx);
513 fjy0 = _mm256_add_ps(fjy0,ty);
514 fjz0 = _mm256_add_ps(fjz0,tz);
516 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
517 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
518 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
519 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
520 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
521 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
522 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
523 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
525 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
527 /* Inner loop uses 84 flops */
530 /* End of innermost loop */
532 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
533 f+i_coord_offset,fshift+i_shift_offset);
536 /* Update potential energies */
537 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
539 /* Increment number of inner iterations */
540 inneriter += j_index_end - j_index_start;
542 /* Outer loop uses 19 flops */
545 /* Increment number of outer iterations */
548 /* Update outer/inner flops */
550 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*84);
553 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_avx_256_single
554 * Electrostatics interaction: Coulomb
555 * VdW interaction: None
556 * Geometry: Water3-Particle
557 * Calculate force/pot: Force
560 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_avx_256_single
561 (t_nblist * gmx_restrict nlist,
562 rvec * gmx_restrict xx,
563 rvec * gmx_restrict ff,
564 t_forcerec * gmx_restrict fr,
565 t_mdatoms * gmx_restrict mdatoms,
566 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
567 t_nrnb * gmx_restrict nrnb)
569 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
570 * just 0 for non-waters.
571 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
572 * jnr indices corresponding to data put in the four positions in the SIMD register.
574 int i_shift_offset,i_coord_offset,outeriter,inneriter;
575 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
576 int jnrA,jnrB,jnrC,jnrD;
577 int jnrE,jnrF,jnrG,jnrH;
578 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
579 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
580 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
581 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
582 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
584 real *shiftvec,*fshift,*x,*f;
585 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
587 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
588 real * vdwioffsetptr0;
589 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
590 real * vdwioffsetptr1;
591 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
592 real * vdwioffsetptr2;
593 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
594 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
595 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
596 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
597 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
598 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
599 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
601 __m256 dummy_mask,cutoff_mask;
602 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
603 __m256 one = _mm256_set1_ps(1.0);
604 __m256 two = _mm256_set1_ps(2.0);
610 jindex = nlist->jindex;
612 shiftidx = nlist->shift;
614 shiftvec = fr->shift_vec[0];
615 fshift = fr->fshift[0];
616 facel = _mm256_set1_ps(fr->epsfac);
617 charge = mdatoms->chargeA;
619 /* Setup water-specific parameters */
620 inr = nlist->iinr[0];
621 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
622 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
623 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
625 /* Avoid stupid compiler warnings */
626 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
639 for(iidx=0;iidx<4*DIM;iidx++)
644 /* Start outer loop over neighborlists */
645 for(iidx=0; iidx<nri; iidx++)
647 /* Load shift vector for this list */
648 i_shift_offset = DIM*shiftidx[iidx];
650 /* Load limits for loop over neighbors */
651 j_index_start = jindex[iidx];
652 j_index_end = jindex[iidx+1];
654 /* Get outer coordinate index */
656 i_coord_offset = DIM*inr;
658 /* Load i particle coords and add shift vector */
659 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
660 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
662 fix0 = _mm256_setzero_ps();
663 fiy0 = _mm256_setzero_ps();
664 fiz0 = _mm256_setzero_ps();
665 fix1 = _mm256_setzero_ps();
666 fiy1 = _mm256_setzero_ps();
667 fiz1 = _mm256_setzero_ps();
668 fix2 = _mm256_setzero_ps();
669 fiy2 = _mm256_setzero_ps();
670 fiz2 = _mm256_setzero_ps();
672 /* Start inner kernel loop */
673 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
676 /* Get j neighbor index, and coordinate index */
685 j_coord_offsetA = DIM*jnrA;
686 j_coord_offsetB = DIM*jnrB;
687 j_coord_offsetC = DIM*jnrC;
688 j_coord_offsetD = DIM*jnrD;
689 j_coord_offsetE = DIM*jnrE;
690 j_coord_offsetF = DIM*jnrF;
691 j_coord_offsetG = DIM*jnrG;
692 j_coord_offsetH = DIM*jnrH;
694 /* load j atom coordinates */
695 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
696 x+j_coord_offsetC,x+j_coord_offsetD,
697 x+j_coord_offsetE,x+j_coord_offsetF,
698 x+j_coord_offsetG,x+j_coord_offsetH,
701 /* Calculate displacement vector */
702 dx00 = _mm256_sub_ps(ix0,jx0);
703 dy00 = _mm256_sub_ps(iy0,jy0);
704 dz00 = _mm256_sub_ps(iz0,jz0);
705 dx10 = _mm256_sub_ps(ix1,jx0);
706 dy10 = _mm256_sub_ps(iy1,jy0);
707 dz10 = _mm256_sub_ps(iz1,jz0);
708 dx20 = _mm256_sub_ps(ix2,jx0);
709 dy20 = _mm256_sub_ps(iy2,jy0);
710 dz20 = _mm256_sub_ps(iz2,jz0);
712 /* Calculate squared distance and things based on it */
713 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
714 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
715 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
717 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
718 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
719 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
721 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
722 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
723 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
725 /* Load parameters for j particles */
726 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
727 charge+jnrC+0,charge+jnrD+0,
728 charge+jnrE+0,charge+jnrF+0,
729 charge+jnrG+0,charge+jnrH+0);
731 fjx0 = _mm256_setzero_ps();
732 fjy0 = _mm256_setzero_ps();
733 fjz0 = _mm256_setzero_ps();
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 /* Compute parameters for interactions between i and j atoms */
740 qq00 = _mm256_mul_ps(iq0,jq0);
742 /* COULOMB ELECTROSTATICS */
743 velec = _mm256_mul_ps(qq00,rinv00);
744 felec = _mm256_mul_ps(velec,rinvsq00);
748 /* Calculate temporary vectorial force */
749 tx = _mm256_mul_ps(fscal,dx00);
750 ty = _mm256_mul_ps(fscal,dy00);
751 tz = _mm256_mul_ps(fscal,dz00);
753 /* Update vectorial force */
754 fix0 = _mm256_add_ps(fix0,tx);
755 fiy0 = _mm256_add_ps(fiy0,ty);
756 fiz0 = _mm256_add_ps(fiz0,tz);
758 fjx0 = _mm256_add_ps(fjx0,tx);
759 fjy0 = _mm256_add_ps(fjy0,ty);
760 fjz0 = _mm256_add_ps(fjz0,tz);
762 /**************************
763 * CALCULATE INTERACTIONS *
764 **************************/
766 /* Compute parameters for interactions between i and j atoms */
767 qq10 = _mm256_mul_ps(iq1,jq0);
769 /* COULOMB ELECTROSTATICS */
770 velec = _mm256_mul_ps(qq10,rinv10);
771 felec = _mm256_mul_ps(velec,rinvsq10);
775 /* Calculate temporary vectorial force */
776 tx = _mm256_mul_ps(fscal,dx10);
777 ty = _mm256_mul_ps(fscal,dy10);
778 tz = _mm256_mul_ps(fscal,dz10);
780 /* Update vectorial force */
781 fix1 = _mm256_add_ps(fix1,tx);
782 fiy1 = _mm256_add_ps(fiy1,ty);
783 fiz1 = _mm256_add_ps(fiz1,tz);
785 fjx0 = _mm256_add_ps(fjx0,tx);
786 fjy0 = _mm256_add_ps(fjy0,ty);
787 fjz0 = _mm256_add_ps(fjz0,tz);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 /* Compute parameters for interactions between i and j atoms */
794 qq20 = _mm256_mul_ps(iq2,jq0);
796 /* COULOMB ELECTROSTATICS */
797 velec = _mm256_mul_ps(qq20,rinv20);
798 felec = _mm256_mul_ps(velec,rinvsq20);
802 /* Calculate temporary vectorial force */
803 tx = _mm256_mul_ps(fscal,dx20);
804 ty = _mm256_mul_ps(fscal,dy20);
805 tz = _mm256_mul_ps(fscal,dz20);
807 /* Update vectorial force */
808 fix2 = _mm256_add_ps(fix2,tx);
809 fiy2 = _mm256_add_ps(fiy2,ty);
810 fiz2 = _mm256_add_ps(fiz2,tz);
812 fjx0 = _mm256_add_ps(fjx0,tx);
813 fjy0 = _mm256_add_ps(fjy0,ty);
814 fjz0 = _mm256_add_ps(fjz0,tz);
816 fjptrA = f+j_coord_offsetA;
817 fjptrB = f+j_coord_offsetB;
818 fjptrC = f+j_coord_offsetC;
819 fjptrD = f+j_coord_offsetD;
820 fjptrE = f+j_coord_offsetE;
821 fjptrF = f+j_coord_offsetF;
822 fjptrG = f+j_coord_offsetG;
823 fjptrH = f+j_coord_offsetH;
825 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
827 /* Inner loop uses 81 flops */
833 /* Get j neighbor index, and coordinate index */
834 jnrlistA = jjnr[jidx];
835 jnrlistB = jjnr[jidx+1];
836 jnrlistC = jjnr[jidx+2];
837 jnrlistD = jjnr[jidx+3];
838 jnrlistE = jjnr[jidx+4];
839 jnrlistF = jjnr[jidx+5];
840 jnrlistG = jjnr[jidx+6];
841 jnrlistH = jjnr[jidx+7];
842 /* Sign of each element will be negative for non-real atoms.
843 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
844 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
846 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
847 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
849 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
850 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
851 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
852 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
853 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
854 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
855 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
856 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
857 j_coord_offsetA = DIM*jnrA;
858 j_coord_offsetB = DIM*jnrB;
859 j_coord_offsetC = DIM*jnrC;
860 j_coord_offsetD = DIM*jnrD;
861 j_coord_offsetE = DIM*jnrE;
862 j_coord_offsetF = DIM*jnrF;
863 j_coord_offsetG = DIM*jnrG;
864 j_coord_offsetH = DIM*jnrH;
866 /* load j atom coordinates */
867 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
868 x+j_coord_offsetC,x+j_coord_offsetD,
869 x+j_coord_offsetE,x+j_coord_offsetF,
870 x+j_coord_offsetG,x+j_coord_offsetH,
873 /* Calculate displacement vector */
874 dx00 = _mm256_sub_ps(ix0,jx0);
875 dy00 = _mm256_sub_ps(iy0,jy0);
876 dz00 = _mm256_sub_ps(iz0,jz0);
877 dx10 = _mm256_sub_ps(ix1,jx0);
878 dy10 = _mm256_sub_ps(iy1,jy0);
879 dz10 = _mm256_sub_ps(iz1,jz0);
880 dx20 = _mm256_sub_ps(ix2,jx0);
881 dy20 = _mm256_sub_ps(iy2,jy0);
882 dz20 = _mm256_sub_ps(iz2,jz0);
884 /* Calculate squared distance and things based on it */
885 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
886 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
887 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
889 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
890 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
891 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
893 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
894 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
895 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
897 /* Load parameters for j particles */
898 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
899 charge+jnrC+0,charge+jnrD+0,
900 charge+jnrE+0,charge+jnrF+0,
901 charge+jnrG+0,charge+jnrH+0);
903 fjx0 = _mm256_setzero_ps();
904 fjy0 = _mm256_setzero_ps();
905 fjz0 = _mm256_setzero_ps();
907 /**************************
908 * CALCULATE INTERACTIONS *
909 **************************/
911 /* Compute parameters for interactions between i and j atoms */
912 qq00 = _mm256_mul_ps(iq0,jq0);
914 /* COULOMB ELECTROSTATICS */
915 velec = _mm256_mul_ps(qq00,rinv00);
916 felec = _mm256_mul_ps(velec,rinvsq00);
920 fscal = _mm256_andnot_ps(dummy_mask,fscal);
922 /* Calculate temporary vectorial force */
923 tx = _mm256_mul_ps(fscal,dx00);
924 ty = _mm256_mul_ps(fscal,dy00);
925 tz = _mm256_mul_ps(fscal,dz00);
927 /* Update vectorial force */
928 fix0 = _mm256_add_ps(fix0,tx);
929 fiy0 = _mm256_add_ps(fiy0,ty);
930 fiz0 = _mm256_add_ps(fiz0,tz);
932 fjx0 = _mm256_add_ps(fjx0,tx);
933 fjy0 = _mm256_add_ps(fjy0,ty);
934 fjz0 = _mm256_add_ps(fjz0,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 /* Compute parameters for interactions between i and j atoms */
941 qq10 = _mm256_mul_ps(iq1,jq0);
943 /* COULOMB ELECTROSTATICS */
944 velec = _mm256_mul_ps(qq10,rinv10);
945 felec = _mm256_mul_ps(velec,rinvsq10);
949 fscal = _mm256_andnot_ps(dummy_mask,fscal);
951 /* Calculate temporary vectorial force */
952 tx = _mm256_mul_ps(fscal,dx10);
953 ty = _mm256_mul_ps(fscal,dy10);
954 tz = _mm256_mul_ps(fscal,dz10);
956 /* Update vectorial force */
957 fix1 = _mm256_add_ps(fix1,tx);
958 fiy1 = _mm256_add_ps(fiy1,ty);
959 fiz1 = _mm256_add_ps(fiz1,tz);
961 fjx0 = _mm256_add_ps(fjx0,tx);
962 fjy0 = _mm256_add_ps(fjy0,ty);
963 fjz0 = _mm256_add_ps(fjz0,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 /* Compute parameters for interactions between i and j atoms */
970 qq20 = _mm256_mul_ps(iq2,jq0);
972 /* COULOMB ELECTROSTATICS */
973 velec = _mm256_mul_ps(qq20,rinv20);
974 felec = _mm256_mul_ps(velec,rinvsq20);
978 fscal = _mm256_andnot_ps(dummy_mask,fscal);
980 /* Calculate temporary vectorial force */
981 tx = _mm256_mul_ps(fscal,dx20);
982 ty = _mm256_mul_ps(fscal,dy20);
983 tz = _mm256_mul_ps(fscal,dz20);
985 /* Update vectorial force */
986 fix2 = _mm256_add_ps(fix2,tx);
987 fiy2 = _mm256_add_ps(fiy2,ty);
988 fiz2 = _mm256_add_ps(fiz2,tz);
990 fjx0 = _mm256_add_ps(fjx0,tx);
991 fjy0 = _mm256_add_ps(fjy0,ty);
992 fjz0 = _mm256_add_ps(fjz0,tz);
994 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
995 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
996 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
997 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
998 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
999 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1000 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1001 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1003 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1005 /* Inner loop uses 81 flops */
1008 /* End of innermost loop */
1010 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1011 f+i_coord_offset,fshift+i_shift_offset);
1013 /* Increment number of inner iterations */
1014 inneriter += j_index_end - j_index_start;
1016 /* Outer loop uses 18 flops */
1019 /* Increment number of outer iterations */
1022 /* Update outer/inner flops */
1024 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*81);