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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4P1_VF_avx_256_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW4P1_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * 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 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256 dummy_mask,cutoff_mask;
102 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
103 __m256 one = _mm256_set1_ps(1.0);
104 __m256 two = _mm256_set1_ps(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm256_set1_ps(fr->epsfac);
117 charge = mdatoms->chargeA;
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
122 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
123 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
160 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162 fix1 = _mm256_setzero_ps();
163 fiy1 = _mm256_setzero_ps();
164 fiz1 = _mm256_setzero_ps();
165 fix2 = _mm256_setzero_ps();
166 fiy2 = _mm256_setzero_ps();
167 fiz2 = _mm256_setzero_ps();
168 fix3 = _mm256_setzero_ps();
169 fiy3 = _mm256_setzero_ps();
170 fiz3 = _mm256_setzero_ps();
172 /* Reset potential sums */
173 velecsum = _mm256_setzero_ps();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
179 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
190 j_coord_offsetC = DIM*jnrC;
191 j_coord_offsetD = DIM*jnrD;
192 j_coord_offsetE = DIM*jnrE;
193 j_coord_offsetF = DIM*jnrF;
194 j_coord_offsetG = DIM*jnrG;
195 j_coord_offsetH = DIM*jnrH;
197 /* load j atom coordinates */
198 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
199 x+j_coord_offsetC,x+j_coord_offsetD,
200 x+j_coord_offsetE,x+j_coord_offsetF,
201 x+j_coord_offsetG,x+j_coord_offsetH,
204 /* Calculate displacement vector */
205 dx10 = _mm256_sub_ps(ix1,jx0);
206 dy10 = _mm256_sub_ps(iy1,jy0);
207 dz10 = _mm256_sub_ps(iz1,jz0);
208 dx20 = _mm256_sub_ps(ix2,jx0);
209 dy20 = _mm256_sub_ps(iy2,jy0);
210 dz20 = _mm256_sub_ps(iz2,jz0);
211 dx30 = _mm256_sub_ps(ix3,jx0);
212 dy30 = _mm256_sub_ps(iy3,jy0);
213 dz30 = _mm256_sub_ps(iz3,jz0);
215 /* Calculate squared distance and things based on it */
216 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
217 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
218 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
220 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
221 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
222 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
224 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
225 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
226 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
228 /* Load parameters for j particles */
229 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
230 charge+jnrC+0,charge+jnrD+0,
231 charge+jnrE+0,charge+jnrF+0,
232 charge+jnrG+0,charge+jnrH+0);
234 fjx0 = _mm256_setzero_ps();
235 fjy0 = _mm256_setzero_ps();
236 fjz0 = _mm256_setzero_ps();
238 /**************************
239 * CALCULATE INTERACTIONS *
240 **************************/
242 /* Compute parameters for interactions between i and j atoms */
243 qq10 = _mm256_mul_ps(iq1,jq0);
245 /* COULOMB ELECTROSTATICS */
246 velec = _mm256_mul_ps(qq10,rinv10);
247 felec = _mm256_mul_ps(velec,rinvsq10);
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 velecsum = _mm256_add_ps(velecsum,velec);
254 /* Calculate temporary vectorial force */
255 tx = _mm256_mul_ps(fscal,dx10);
256 ty = _mm256_mul_ps(fscal,dy10);
257 tz = _mm256_mul_ps(fscal,dz10);
259 /* Update vectorial force */
260 fix1 = _mm256_add_ps(fix1,tx);
261 fiy1 = _mm256_add_ps(fiy1,ty);
262 fiz1 = _mm256_add_ps(fiz1,tz);
264 fjx0 = _mm256_add_ps(fjx0,tx);
265 fjy0 = _mm256_add_ps(fjy0,ty);
266 fjz0 = _mm256_add_ps(fjz0,tz);
268 /**************************
269 * CALCULATE INTERACTIONS *
270 **************************/
272 /* Compute parameters for interactions between i and j atoms */
273 qq20 = _mm256_mul_ps(iq2,jq0);
275 /* COULOMB ELECTROSTATICS */
276 velec = _mm256_mul_ps(qq20,rinv20);
277 felec = _mm256_mul_ps(velec,rinvsq20);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 velecsum = _mm256_add_ps(velecsum,velec);
284 /* Calculate temporary vectorial force */
285 tx = _mm256_mul_ps(fscal,dx20);
286 ty = _mm256_mul_ps(fscal,dy20);
287 tz = _mm256_mul_ps(fscal,dz20);
289 /* Update vectorial force */
290 fix2 = _mm256_add_ps(fix2,tx);
291 fiy2 = _mm256_add_ps(fiy2,ty);
292 fiz2 = _mm256_add_ps(fiz2,tz);
294 fjx0 = _mm256_add_ps(fjx0,tx);
295 fjy0 = _mm256_add_ps(fjy0,ty);
296 fjz0 = _mm256_add_ps(fjz0,tz);
298 /**************************
299 * CALCULATE INTERACTIONS *
300 **************************/
302 /* Compute parameters for interactions between i and j atoms */
303 qq30 = _mm256_mul_ps(iq3,jq0);
305 /* COULOMB ELECTROSTATICS */
306 velec = _mm256_mul_ps(qq30,rinv30);
307 felec = _mm256_mul_ps(velec,rinvsq30);
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 velecsum = _mm256_add_ps(velecsum,velec);
314 /* Calculate temporary vectorial force */
315 tx = _mm256_mul_ps(fscal,dx30);
316 ty = _mm256_mul_ps(fscal,dy30);
317 tz = _mm256_mul_ps(fscal,dz30);
319 /* Update vectorial force */
320 fix3 = _mm256_add_ps(fix3,tx);
321 fiy3 = _mm256_add_ps(fiy3,ty);
322 fiz3 = _mm256_add_ps(fiz3,tz);
324 fjx0 = _mm256_add_ps(fjx0,tx);
325 fjy0 = _mm256_add_ps(fjy0,ty);
326 fjz0 = _mm256_add_ps(fjz0,tz);
328 fjptrA = f+j_coord_offsetA;
329 fjptrB = f+j_coord_offsetB;
330 fjptrC = f+j_coord_offsetC;
331 fjptrD = f+j_coord_offsetD;
332 fjptrE = f+j_coord_offsetE;
333 fjptrF = f+j_coord_offsetF;
334 fjptrG = f+j_coord_offsetG;
335 fjptrH = f+j_coord_offsetH;
337 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
339 /* Inner loop uses 84 flops */
345 /* Get j neighbor index, and coordinate index */
346 jnrlistA = jjnr[jidx];
347 jnrlistB = jjnr[jidx+1];
348 jnrlistC = jjnr[jidx+2];
349 jnrlistD = jjnr[jidx+3];
350 jnrlistE = jjnr[jidx+4];
351 jnrlistF = jjnr[jidx+5];
352 jnrlistG = jjnr[jidx+6];
353 jnrlistH = jjnr[jidx+7];
354 /* Sign of each element will be negative for non-real atoms.
355 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
356 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
358 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
359 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
361 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
362 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
363 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
364 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
365 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
366 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
367 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
368 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
369 j_coord_offsetA = DIM*jnrA;
370 j_coord_offsetB = DIM*jnrB;
371 j_coord_offsetC = DIM*jnrC;
372 j_coord_offsetD = DIM*jnrD;
373 j_coord_offsetE = DIM*jnrE;
374 j_coord_offsetF = DIM*jnrF;
375 j_coord_offsetG = DIM*jnrG;
376 j_coord_offsetH = DIM*jnrH;
378 /* load j atom coordinates */
379 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
380 x+j_coord_offsetC,x+j_coord_offsetD,
381 x+j_coord_offsetE,x+j_coord_offsetF,
382 x+j_coord_offsetG,x+j_coord_offsetH,
385 /* Calculate displacement vector */
386 dx10 = _mm256_sub_ps(ix1,jx0);
387 dy10 = _mm256_sub_ps(iy1,jy0);
388 dz10 = _mm256_sub_ps(iz1,jz0);
389 dx20 = _mm256_sub_ps(ix2,jx0);
390 dy20 = _mm256_sub_ps(iy2,jy0);
391 dz20 = _mm256_sub_ps(iz2,jz0);
392 dx30 = _mm256_sub_ps(ix3,jx0);
393 dy30 = _mm256_sub_ps(iy3,jy0);
394 dz30 = _mm256_sub_ps(iz3,jz0);
396 /* Calculate squared distance and things based on it */
397 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
398 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
399 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
401 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
402 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
403 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
405 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
406 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
407 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
409 /* Load parameters for j particles */
410 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
411 charge+jnrC+0,charge+jnrD+0,
412 charge+jnrE+0,charge+jnrF+0,
413 charge+jnrG+0,charge+jnrH+0);
415 fjx0 = _mm256_setzero_ps();
416 fjy0 = _mm256_setzero_ps();
417 fjz0 = _mm256_setzero_ps();
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 /* Compute parameters for interactions between i and j atoms */
424 qq10 = _mm256_mul_ps(iq1,jq0);
426 /* COULOMB ELECTROSTATICS */
427 velec = _mm256_mul_ps(qq10,rinv10);
428 felec = _mm256_mul_ps(velec,rinvsq10);
430 /* Update potential sum for this i atom from the interaction with this j atom. */
431 velec = _mm256_andnot_ps(dummy_mask,velec);
432 velecsum = _mm256_add_ps(velecsum,velec);
436 fscal = _mm256_andnot_ps(dummy_mask,fscal);
438 /* Calculate temporary vectorial force */
439 tx = _mm256_mul_ps(fscal,dx10);
440 ty = _mm256_mul_ps(fscal,dy10);
441 tz = _mm256_mul_ps(fscal,dz10);
443 /* Update vectorial force */
444 fix1 = _mm256_add_ps(fix1,tx);
445 fiy1 = _mm256_add_ps(fiy1,ty);
446 fiz1 = _mm256_add_ps(fiz1,tz);
448 fjx0 = _mm256_add_ps(fjx0,tx);
449 fjy0 = _mm256_add_ps(fjy0,ty);
450 fjz0 = _mm256_add_ps(fjz0,tz);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 /* Compute parameters for interactions between i and j atoms */
457 qq20 = _mm256_mul_ps(iq2,jq0);
459 /* COULOMB ELECTROSTATICS */
460 velec = _mm256_mul_ps(qq20,rinv20);
461 felec = _mm256_mul_ps(velec,rinvsq20);
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velec = _mm256_andnot_ps(dummy_mask,velec);
465 velecsum = _mm256_add_ps(velecsum,velec);
469 fscal = _mm256_andnot_ps(dummy_mask,fscal);
471 /* Calculate temporary vectorial force */
472 tx = _mm256_mul_ps(fscal,dx20);
473 ty = _mm256_mul_ps(fscal,dy20);
474 tz = _mm256_mul_ps(fscal,dz20);
476 /* Update vectorial force */
477 fix2 = _mm256_add_ps(fix2,tx);
478 fiy2 = _mm256_add_ps(fiy2,ty);
479 fiz2 = _mm256_add_ps(fiz2,tz);
481 fjx0 = _mm256_add_ps(fjx0,tx);
482 fjy0 = _mm256_add_ps(fjy0,ty);
483 fjz0 = _mm256_add_ps(fjz0,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 /* Compute parameters for interactions between i and j atoms */
490 qq30 = _mm256_mul_ps(iq3,jq0);
492 /* COULOMB ELECTROSTATICS */
493 velec = _mm256_mul_ps(qq30,rinv30);
494 felec = _mm256_mul_ps(velec,rinvsq30);
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velec = _mm256_andnot_ps(dummy_mask,velec);
498 velecsum = _mm256_add_ps(velecsum,velec);
502 fscal = _mm256_andnot_ps(dummy_mask,fscal);
504 /* Calculate temporary vectorial force */
505 tx = _mm256_mul_ps(fscal,dx30);
506 ty = _mm256_mul_ps(fscal,dy30);
507 tz = _mm256_mul_ps(fscal,dz30);
509 /* Update vectorial force */
510 fix3 = _mm256_add_ps(fix3,tx);
511 fiy3 = _mm256_add_ps(fiy3,ty);
512 fiz3 = _mm256_add_ps(fiz3,tz);
514 fjx0 = _mm256_add_ps(fjx0,tx);
515 fjy0 = _mm256_add_ps(fjy0,ty);
516 fjz0 = _mm256_add_ps(fjz0,tz);
518 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
519 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
520 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
521 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
522 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
523 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
524 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
525 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
527 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
529 /* Inner loop uses 84 flops */
532 /* End of innermost loop */
534 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
535 f+i_coord_offset+DIM,fshift+i_shift_offset);
538 /* Update potential energies */
539 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
541 /* Increment number of inner iterations */
542 inneriter += j_index_end - j_index_start;
544 /* Outer loop uses 19 flops */
547 /* Increment number of outer iterations */
550 /* Update outer/inner flops */
552 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*84);
555 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_avx_256_single
556 * Electrostatics interaction: Coulomb
557 * VdW interaction: None
558 * Geometry: Water4-Particle
559 * Calculate force/pot: Force
562 nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_avx_256_single
563 (t_nblist * gmx_restrict nlist,
564 rvec * gmx_restrict xx,
565 rvec * gmx_restrict ff,
566 t_forcerec * gmx_restrict fr,
567 t_mdatoms * gmx_restrict mdatoms,
568 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
569 t_nrnb * gmx_restrict nrnb)
571 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
572 * just 0 for non-waters.
573 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
574 * jnr indices corresponding to data put in the four positions in the SIMD register.
576 int i_shift_offset,i_coord_offset,outeriter,inneriter;
577 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
578 int jnrA,jnrB,jnrC,jnrD;
579 int jnrE,jnrF,jnrG,jnrH;
580 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
581 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
582 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
583 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
584 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
586 real *shiftvec,*fshift,*x,*f;
587 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
589 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
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 real * vdwioffsetptr3;
595 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
596 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
597 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
598 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
599 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
600 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
601 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
603 __m256 dummy_mask,cutoff_mask;
604 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
605 __m256 one = _mm256_set1_ps(1.0);
606 __m256 two = _mm256_set1_ps(2.0);
612 jindex = nlist->jindex;
614 shiftidx = nlist->shift;
616 shiftvec = fr->shift_vec[0];
617 fshift = fr->fshift[0];
618 facel = _mm256_set1_ps(fr->epsfac);
619 charge = mdatoms->chargeA;
621 /* Setup water-specific parameters */
622 inr = nlist->iinr[0];
623 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
624 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
625 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
627 /* Avoid stupid compiler warnings */
628 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
641 for(iidx=0;iidx<4*DIM;iidx++)
646 /* Start outer loop over neighborlists */
647 for(iidx=0; iidx<nri; iidx++)
649 /* Load shift vector for this list */
650 i_shift_offset = DIM*shiftidx[iidx];
652 /* Load limits for loop over neighbors */
653 j_index_start = jindex[iidx];
654 j_index_end = jindex[iidx+1];
656 /* Get outer coordinate index */
658 i_coord_offset = DIM*inr;
660 /* Load i particle coords and add shift vector */
661 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
662 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
664 fix1 = _mm256_setzero_ps();
665 fiy1 = _mm256_setzero_ps();
666 fiz1 = _mm256_setzero_ps();
667 fix2 = _mm256_setzero_ps();
668 fiy2 = _mm256_setzero_ps();
669 fiz2 = _mm256_setzero_ps();
670 fix3 = _mm256_setzero_ps();
671 fiy3 = _mm256_setzero_ps();
672 fiz3 = _mm256_setzero_ps();
674 /* Start inner kernel loop */
675 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
678 /* Get j neighbor index, and coordinate index */
687 j_coord_offsetA = DIM*jnrA;
688 j_coord_offsetB = DIM*jnrB;
689 j_coord_offsetC = DIM*jnrC;
690 j_coord_offsetD = DIM*jnrD;
691 j_coord_offsetE = DIM*jnrE;
692 j_coord_offsetF = DIM*jnrF;
693 j_coord_offsetG = DIM*jnrG;
694 j_coord_offsetH = DIM*jnrH;
696 /* load j atom coordinates */
697 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
698 x+j_coord_offsetC,x+j_coord_offsetD,
699 x+j_coord_offsetE,x+j_coord_offsetF,
700 x+j_coord_offsetG,x+j_coord_offsetH,
703 /* Calculate displacement vector */
704 dx10 = _mm256_sub_ps(ix1,jx0);
705 dy10 = _mm256_sub_ps(iy1,jy0);
706 dz10 = _mm256_sub_ps(iz1,jz0);
707 dx20 = _mm256_sub_ps(ix2,jx0);
708 dy20 = _mm256_sub_ps(iy2,jy0);
709 dz20 = _mm256_sub_ps(iz2,jz0);
710 dx30 = _mm256_sub_ps(ix3,jx0);
711 dy30 = _mm256_sub_ps(iy3,jy0);
712 dz30 = _mm256_sub_ps(iz3,jz0);
714 /* Calculate squared distance and things based on it */
715 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
716 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
717 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
719 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
720 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
721 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
723 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
724 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
725 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
727 /* Load parameters for j particles */
728 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
729 charge+jnrC+0,charge+jnrD+0,
730 charge+jnrE+0,charge+jnrF+0,
731 charge+jnrG+0,charge+jnrH+0);
733 fjx0 = _mm256_setzero_ps();
734 fjy0 = _mm256_setzero_ps();
735 fjz0 = _mm256_setzero_ps();
737 /**************************
738 * CALCULATE INTERACTIONS *
739 **************************/
741 /* Compute parameters for interactions between i and j atoms */
742 qq10 = _mm256_mul_ps(iq1,jq0);
744 /* COULOMB ELECTROSTATICS */
745 velec = _mm256_mul_ps(qq10,rinv10);
746 felec = _mm256_mul_ps(velec,rinvsq10);
750 /* Calculate temporary vectorial force */
751 tx = _mm256_mul_ps(fscal,dx10);
752 ty = _mm256_mul_ps(fscal,dy10);
753 tz = _mm256_mul_ps(fscal,dz10);
755 /* Update vectorial force */
756 fix1 = _mm256_add_ps(fix1,tx);
757 fiy1 = _mm256_add_ps(fiy1,ty);
758 fiz1 = _mm256_add_ps(fiz1,tz);
760 fjx0 = _mm256_add_ps(fjx0,tx);
761 fjy0 = _mm256_add_ps(fjy0,ty);
762 fjz0 = _mm256_add_ps(fjz0,tz);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 /* Compute parameters for interactions between i and j atoms */
769 qq20 = _mm256_mul_ps(iq2,jq0);
771 /* COULOMB ELECTROSTATICS */
772 velec = _mm256_mul_ps(qq20,rinv20);
773 felec = _mm256_mul_ps(velec,rinvsq20);
777 /* Calculate temporary vectorial force */
778 tx = _mm256_mul_ps(fscal,dx20);
779 ty = _mm256_mul_ps(fscal,dy20);
780 tz = _mm256_mul_ps(fscal,dz20);
782 /* Update vectorial force */
783 fix2 = _mm256_add_ps(fix2,tx);
784 fiy2 = _mm256_add_ps(fiy2,ty);
785 fiz2 = _mm256_add_ps(fiz2,tz);
787 fjx0 = _mm256_add_ps(fjx0,tx);
788 fjy0 = _mm256_add_ps(fjy0,ty);
789 fjz0 = _mm256_add_ps(fjz0,tz);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 /* Compute parameters for interactions between i and j atoms */
796 qq30 = _mm256_mul_ps(iq3,jq0);
798 /* COULOMB ELECTROSTATICS */
799 velec = _mm256_mul_ps(qq30,rinv30);
800 felec = _mm256_mul_ps(velec,rinvsq30);
804 /* Calculate temporary vectorial force */
805 tx = _mm256_mul_ps(fscal,dx30);
806 ty = _mm256_mul_ps(fscal,dy30);
807 tz = _mm256_mul_ps(fscal,dz30);
809 /* Update vectorial force */
810 fix3 = _mm256_add_ps(fix3,tx);
811 fiy3 = _mm256_add_ps(fiy3,ty);
812 fiz3 = _mm256_add_ps(fiz3,tz);
814 fjx0 = _mm256_add_ps(fjx0,tx);
815 fjy0 = _mm256_add_ps(fjy0,ty);
816 fjz0 = _mm256_add_ps(fjz0,tz);
818 fjptrA = f+j_coord_offsetA;
819 fjptrB = f+j_coord_offsetB;
820 fjptrC = f+j_coord_offsetC;
821 fjptrD = f+j_coord_offsetD;
822 fjptrE = f+j_coord_offsetE;
823 fjptrF = f+j_coord_offsetF;
824 fjptrG = f+j_coord_offsetG;
825 fjptrH = f+j_coord_offsetH;
827 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
829 /* Inner loop uses 81 flops */
835 /* Get j neighbor index, and coordinate index */
836 jnrlistA = jjnr[jidx];
837 jnrlistB = jjnr[jidx+1];
838 jnrlistC = jjnr[jidx+2];
839 jnrlistD = jjnr[jidx+3];
840 jnrlistE = jjnr[jidx+4];
841 jnrlistF = jjnr[jidx+5];
842 jnrlistG = jjnr[jidx+6];
843 jnrlistH = jjnr[jidx+7];
844 /* Sign of each element will be negative for non-real atoms.
845 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
846 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
848 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
849 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
851 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
852 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
853 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
854 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
855 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
856 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
857 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
858 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
859 j_coord_offsetA = DIM*jnrA;
860 j_coord_offsetB = DIM*jnrB;
861 j_coord_offsetC = DIM*jnrC;
862 j_coord_offsetD = DIM*jnrD;
863 j_coord_offsetE = DIM*jnrE;
864 j_coord_offsetF = DIM*jnrF;
865 j_coord_offsetG = DIM*jnrG;
866 j_coord_offsetH = DIM*jnrH;
868 /* load j atom coordinates */
869 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
870 x+j_coord_offsetC,x+j_coord_offsetD,
871 x+j_coord_offsetE,x+j_coord_offsetF,
872 x+j_coord_offsetG,x+j_coord_offsetH,
875 /* Calculate displacement vector */
876 dx10 = _mm256_sub_ps(ix1,jx0);
877 dy10 = _mm256_sub_ps(iy1,jy0);
878 dz10 = _mm256_sub_ps(iz1,jz0);
879 dx20 = _mm256_sub_ps(ix2,jx0);
880 dy20 = _mm256_sub_ps(iy2,jy0);
881 dz20 = _mm256_sub_ps(iz2,jz0);
882 dx30 = _mm256_sub_ps(ix3,jx0);
883 dy30 = _mm256_sub_ps(iy3,jy0);
884 dz30 = _mm256_sub_ps(iz3,jz0);
886 /* Calculate squared distance and things based on it */
887 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
888 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
889 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
891 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
892 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
893 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
895 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
896 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
897 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
899 /* Load parameters for j particles */
900 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
901 charge+jnrC+0,charge+jnrD+0,
902 charge+jnrE+0,charge+jnrF+0,
903 charge+jnrG+0,charge+jnrH+0);
905 fjx0 = _mm256_setzero_ps();
906 fjy0 = _mm256_setzero_ps();
907 fjz0 = _mm256_setzero_ps();
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 /* Compute parameters for interactions between i and j atoms */
914 qq10 = _mm256_mul_ps(iq1,jq0);
916 /* COULOMB ELECTROSTATICS */
917 velec = _mm256_mul_ps(qq10,rinv10);
918 felec = _mm256_mul_ps(velec,rinvsq10);
922 fscal = _mm256_andnot_ps(dummy_mask,fscal);
924 /* Calculate temporary vectorial force */
925 tx = _mm256_mul_ps(fscal,dx10);
926 ty = _mm256_mul_ps(fscal,dy10);
927 tz = _mm256_mul_ps(fscal,dz10);
929 /* Update vectorial force */
930 fix1 = _mm256_add_ps(fix1,tx);
931 fiy1 = _mm256_add_ps(fiy1,ty);
932 fiz1 = _mm256_add_ps(fiz1,tz);
934 fjx0 = _mm256_add_ps(fjx0,tx);
935 fjy0 = _mm256_add_ps(fjy0,ty);
936 fjz0 = _mm256_add_ps(fjz0,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 /* Compute parameters for interactions between i and j atoms */
943 qq20 = _mm256_mul_ps(iq2,jq0);
945 /* COULOMB ELECTROSTATICS */
946 velec = _mm256_mul_ps(qq20,rinv20);
947 felec = _mm256_mul_ps(velec,rinvsq20);
951 fscal = _mm256_andnot_ps(dummy_mask,fscal);
953 /* Calculate temporary vectorial force */
954 tx = _mm256_mul_ps(fscal,dx20);
955 ty = _mm256_mul_ps(fscal,dy20);
956 tz = _mm256_mul_ps(fscal,dz20);
958 /* Update vectorial force */
959 fix2 = _mm256_add_ps(fix2,tx);
960 fiy2 = _mm256_add_ps(fiy2,ty);
961 fiz2 = _mm256_add_ps(fiz2,tz);
963 fjx0 = _mm256_add_ps(fjx0,tx);
964 fjy0 = _mm256_add_ps(fjy0,ty);
965 fjz0 = _mm256_add_ps(fjz0,tz);
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 /* Compute parameters for interactions between i and j atoms */
972 qq30 = _mm256_mul_ps(iq3,jq0);
974 /* COULOMB ELECTROSTATICS */
975 velec = _mm256_mul_ps(qq30,rinv30);
976 felec = _mm256_mul_ps(velec,rinvsq30);
980 fscal = _mm256_andnot_ps(dummy_mask,fscal);
982 /* Calculate temporary vectorial force */
983 tx = _mm256_mul_ps(fscal,dx30);
984 ty = _mm256_mul_ps(fscal,dy30);
985 tz = _mm256_mul_ps(fscal,dz30);
987 /* Update vectorial force */
988 fix3 = _mm256_add_ps(fix3,tx);
989 fiy3 = _mm256_add_ps(fiy3,ty);
990 fiz3 = _mm256_add_ps(fiz3,tz);
992 fjx0 = _mm256_add_ps(fjx0,tx);
993 fjy0 = _mm256_add_ps(fjy0,ty);
994 fjz0 = _mm256_add_ps(fjz0,tz);
996 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
997 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
998 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
999 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1000 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1001 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1002 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1003 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1005 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1007 /* Inner loop uses 81 flops */
1010 /* End of innermost loop */
1012 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1013 f+i_coord_offset+DIM,fshift+i_shift_offset);
1015 /* Increment number of inner iterations */
1016 inneriter += j_index_end - j_index_start;
1018 /* Outer loop uses 18 flops */
1021 /* Increment number of outer iterations */
1024 /* Update outer/inner flops */
1026 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*81);