2 * Note: this file was generated by the Gromacs avx_256_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_avx_256_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_avx_256_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 real * vdwioffsetptr1;
75 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 real * vdwioffsetptr2;
77 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
79 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
81 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
83 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m128i ewitab_lo,ewitab_hi;
87 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
88 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
90 __m256 dummy_mask,cutoff_mask;
91 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
92 __m256 one = _mm256_set1_ps(1.0);
93 __m256 two = _mm256_set1_ps(2.0);
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 facel = _mm256_set1_ps(fr->epsfac);
106 charge = mdatoms->chargeA;
108 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
109 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
110 beta2 = _mm256_mul_ps(beta,beta);
111 beta3 = _mm256_mul_ps(beta,beta2);
113 ewtab = fr->ic->tabq_coul_FDV0;
114 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
115 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
124 rcutoff_scalar = fr->rcoulomb;
125 rcutoff = _mm256_set1_ps(rcutoff_scalar);
126 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
128 /* Avoid stupid compiler warnings */
129 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
163 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
165 fix0 = _mm256_setzero_ps();
166 fiy0 = _mm256_setzero_ps();
167 fiz0 = _mm256_setzero_ps();
168 fix1 = _mm256_setzero_ps();
169 fiy1 = _mm256_setzero_ps();
170 fiz1 = _mm256_setzero_ps();
171 fix2 = _mm256_setzero_ps();
172 fiy2 = _mm256_setzero_ps();
173 fiz2 = _mm256_setzero_ps();
175 /* Reset potential sums */
176 velecsum = _mm256_setzero_ps();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
182 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
193 j_coord_offsetC = DIM*jnrC;
194 j_coord_offsetD = DIM*jnrD;
195 j_coord_offsetE = DIM*jnrE;
196 j_coord_offsetF = DIM*jnrF;
197 j_coord_offsetG = DIM*jnrG;
198 j_coord_offsetH = DIM*jnrH;
200 /* load j atom coordinates */
201 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
203 x+j_coord_offsetE,x+j_coord_offsetF,
204 x+j_coord_offsetG,x+j_coord_offsetH,
207 /* Calculate displacement vector */
208 dx00 = _mm256_sub_ps(ix0,jx0);
209 dy00 = _mm256_sub_ps(iy0,jy0);
210 dz00 = _mm256_sub_ps(iz0,jz0);
211 dx10 = _mm256_sub_ps(ix1,jx0);
212 dy10 = _mm256_sub_ps(iy1,jy0);
213 dz10 = _mm256_sub_ps(iz1,jz0);
214 dx20 = _mm256_sub_ps(ix2,jx0);
215 dy20 = _mm256_sub_ps(iy2,jy0);
216 dz20 = _mm256_sub_ps(iz2,jz0);
218 /* Calculate squared distance and things based on it */
219 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
220 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
221 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
223 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
224 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
225 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
227 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
228 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
229 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
231 /* Load parameters for j particles */
232 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
233 charge+jnrC+0,charge+jnrD+0,
234 charge+jnrE+0,charge+jnrF+0,
235 charge+jnrG+0,charge+jnrH+0);
237 fjx0 = _mm256_setzero_ps();
238 fjy0 = _mm256_setzero_ps();
239 fjz0 = _mm256_setzero_ps();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 if (gmx_mm256_any_lt(rsq00,rcutoff2))
248 r00 = _mm256_mul_ps(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm256_mul_ps(iq0,jq0);
253 /* EWALD ELECTROSTATICS */
255 /* Analytical PME correction */
256 zeta2 = _mm256_mul_ps(beta2,rsq00);
257 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
258 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
259 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
260 felec = _mm256_mul_ps(qq00,felec);
261 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
262 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
263 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
264 velec = _mm256_mul_ps(qq00,velec);
266 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
268 /* Update potential sum for this i atom from the interaction with this j atom. */
269 velec = _mm256_and_ps(velec,cutoff_mask);
270 velecsum = _mm256_add_ps(velecsum,velec);
274 fscal = _mm256_and_ps(fscal,cutoff_mask);
276 /* Calculate temporary vectorial force */
277 tx = _mm256_mul_ps(fscal,dx00);
278 ty = _mm256_mul_ps(fscal,dy00);
279 tz = _mm256_mul_ps(fscal,dz00);
281 /* Update vectorial force */
282 fix0 = _mm256_add_ps(fix0,tx);
283 fiy0 = _mm256_add_ps(fiy0,ty);
284 fiz0 = _mm256_add_ps(fiz0,tz);
286 fjx0 = _mm256_add_ps(fjx0,tx);
287 fjy0 = _mm256_add_ps(fjy0,ty);
288 fjz0 = _mm256_add_ps(fjz0,tz);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm256_any_lt(rsq10,rcutoff2))
299 r10 = _mm256_mul_ps(rsq10,rinv10);
301 /* Compute parameters for interactions between i and j atoms */
302 qq10 = _mm256_mul_ps(iq1,jq0);
304 /* EWALD ELECTROSTATICS */
306 /* Analytical PME correction */
307 zeta2 = _mm256_mul_ps(beta2,rsq10);
308 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
309 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
310 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
311 felec = _mm256_mul_ps(qq10,felec);
312 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
313 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
314 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
315 velec = _mm256_mul_ps(qq10,velec);
317 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velec = _mm256_and_ps(velec,cutoff_mask);
321 velecsum = _mm256_add_ps(velecsum,velec);
325 fscal = _mm256_and_ps(fscal,cutoff_mask);
327 /* Calculate temporary vectorial force */
328 tx = _mm256_mul_ps(fscal,dx10);
329 ty = _mm256_mul_ps(fscal,dy10);
330 tz = _mm256_mul_ps(fscal,dz10);
332 /* Update vectorial force */
333 fix1 = _mm256_add_ps(fix1,tx);
334 fiy1 = _mm256_add_ps(fiy1,ty);
335 fiz1 = _mm256_add_ps(fiz1,tz);
337 fjx0 = _mm256_add_ps(fjx0,tx);
338 fjy0 = _mm256_add_ps(fjy0,ty);
339 fjz0 = _mm256_add_ps(fjz0,tz);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 if (gmx_mm256_any_lt(rsq20,rcutoff2))
350 r20 = _mm256_mul_ps(rsq20,rinv20);
352 /* Compute parameters for interactions between i and j atoms */
353 qq20 = _mm256_mul_ps(iq2,jq0);
355 /* EWALD ELECTROSTATICS */
357 /* Analytical PME correction */
358 zeta2 = _mm256_mul_ps(beta2,rsq20);
359 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
360 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
361 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
362 felec = _mm256_mul_ps(qq20,felec);
363 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
364 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
365 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
366 velec = _mm256_mul_ps(qq20,velec);
368 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm256_and_ps(velec,cutoff_mask);
372 velecsum = _mm256_add_ps(velecsum,velec);
376 fscal = _mm256_and_ps(fscal,cutoff_mask);
378 /* Calculate temporary vectorial force */
379 tx = _mm256_mul_ps(fscal,dx20);
380 ty = _mm256_mul_ps(fscal,dy20);
381 tz = _mm256_mul_ps(fscal,dz20);
383 /* Update vectorial force */
384 fix2 = _mm256_add_ps(fix2,tx);
385 fiy2 = _mm256_add_ps(fiy2,ty);
386 fiz2 = _mm256_add_ps(fiz2,tz);
388 fjx0 = _mm256_add_ps(fjx0,tx);
389 fjy0 = _mm256_add_ps(fjy0,ty);
390 fjz0 = _mm256_add_ps(fjz0,tz);
394 fjptrA = f+j_coord_offsetA;
395 fjptrB = f+j_coord_offsetB;
396 fjptrC = f+j_coord_offsetC;
397 fjptrD = f+j_coord_offsetD;
398 fjptrE = f+j_coord_offsetE;
399 fjptrF = f+j_coord_offsetF;
400 fjptrG = f+j_coord_offsetG;
401 fjptrH = f+j_coord_offsetH;
403 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
405 /* Inner loop uses 330 flops */
411 /* Get j neighbor index, and coordinate index */
412 jnrlistA = jjnr[jidx];
413 jnrlistB = jjnr[jidx+1];
414 jnrlistC = jjnr[jidx+2];
415 jnrlistD = jjnr[jidx+3];
416 jnrlistE = jjnr[jidx+4];
417 jnrlistF = jjnr[jidx+5];
418 jnrlistG = jjnr[jidx+6];
419 jnrlistH = jjnr[jidx+7];
420 /* Sign of each element will be negative for non-real atoms.
421 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
422 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
424 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
425 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
427 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
428 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
429 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
430 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
431 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
432 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
433 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
434 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
435 j_coord_offsetA = DIM*jnrA;
436 j_coord_offsetB = DIM*jnrB;
437 j_coord_offsetC = DIM*jnrC;
438 j_coord_offsetD = DIM*jnrD;
439 j_coord_offsetE = DIM*jnrE;
440 j_coord_offsetF = DIM*jnrF;
441 j_coord_offsetG = DIM*jnrG;
442 j_coord_offsetH = DIM*jnrH;
444 /* load j atom coordinates */
445 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
446 x+j_coord_offsetC,x+j_coord_offsetD,
447 x+j_coord_offsetE,x+j_coord_offsetF,
448 x+j_coord_offsetG,x+j_coord_offsetH,
451 /* Calculate displacement vector */
452 dx00 = _mm256_sub_ps(ix0,jx0);
453 dy00 = _mm256_sub_ps(iy0,jy0);
454 dz00 = _mm256_sub_ps(iz0,jz0);
455 dx10 = _mm256_sub_ps(ix1,jx0);
456 dy10 = _mm256_sub_ps(iy1,jy0);
457 dz10 = _mm256_sub_ps(iz1,jz0);
458 dx20 = _mm256_sub_ps(ix2,jx0);
459 dy20 = _mm256_sub_ps(iy2,jy0);
460 dz20 = _mm256_sub_ps(iz2,jz0);
462 /* Calculate squared distance and things based on it */
463 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
464 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
465 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
467 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
468 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
469 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
471 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
472 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
473 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
475 /* Load parameters for j particles */
476 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
477 charge+jnrC+0,charge+jnrD+0,
478 charge+jnrE+0,charge+jnrF+0,
479 charge+jnrG+0,charge+jnrH+0);
481 fjx0 = _mm256_setzero_ps();
482 fjy0 = _mm256_setzero_ps();
483 fjz0 = _mm256_setzero_ps();
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 if (gmx_mm256_any_lt(rsq00,rcutoff2))
492 r00 = _mm256_mul_ps(rsq00,rinv00);
493 r00 = _mm256_andnot_ps(dummy_mask,r00);
495 /* Compute parameters for interactions between i and j atoms */
496 qq00 = _mm256_mul_ps(iq0,jq0);
498 /* EWALD ELECTROSTATICS */
500 /* Analytical PME correction */
501 zeta2 = _mm256_mul_ps(beta2,rsq00);
502 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
503 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
504 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
505 felec = _mm256_mul_ps(qq00,felec);
506 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
507 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
508 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
509 velec = _mm256_mul_ps(qq00,velec);
511 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _mm256_and_ps(velec,cutoff_mask);
515 velec = _mm256_andnot_ps(dummy_mask,velec);
516 velecsum = _mm256_add_ps(velecsum,velec);
520 fscal = _mm256_and_ps(fscal,cutoff_mask);
522 fscal = _mm256_andnot_ps(dummy_mask,fscal);
524 /* Calculate temporary vectorial force */
525 tx = _mm256_mul_ps(fscal,dx00);
526 ty = _mm256_mul_ps(fscal,dy00);
527 tz = _mm256_mul_ps(fscal,dz00);
529 /* Update vectorial force */
530 fix0 = _mm256_add_ps(fix0,tx);
531 fiy0 = _mm256_add_ps(fiy0,ty);
532 fiz0 = _mm256_add_ps(fiz0,tz);
534 fjx0 = _mm256_add_ps(fjx0,tx);
535 fjy0 = _mm256_add_ps(fjy0,ty);
536 fjz0 = _mm256_add_ps(fjz0,tz);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 if (gmx_mm256_any_lt(rsq10,rcutoff2))
547 r10 = _mm256_mul_ps(rsq10,rinv10);
548 r10 = _mm256_andnot_ps(dummy_mask,r10);
550 /* Compute parameters for interactions between i and j atoms */
551 qq10 = _mm256_mul_ps(iq1,jq0);
553 /* EWALD ELECTROSTATICS */
555 /* Analytical PME correction */
556 zeta2 = _mm256_mul_ps(beta2,rsq10);
557 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
558 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
559 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
560 felec = _mm256_mul_ps(qq10,felec);
561 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
562 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
563 velec = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
564 velec = _mm256_mul_ps(qq10,velec);
566 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velec = _mm256_and_ps(velec,cutoff_mask);
570 velec = _mm256_andnot_ps(dummy_mask,velec);
571 velecsum = _mm256_add_ps(velecsum,velec);
575 fscal = _mm256_and_ps(fscal,cutoff_mask);
577 fscal = _mm256_andnot_ps(dummy_mask,fscal);
579 /* Calculate temporary vectorial force */
580 tx = _mm256_mul_ps(fscal,dx10);
581 ty = _mm256_mul_ps(fscal,dy10);
582 tz = _mm256_mul_ps(fscal,dz10);
584 /* Update vectorial force */
585 fix1 = _mm256_add_ps(fix1,tx);
586 fiy1 = _mm256_add_ps(fiy1,ty);
587 fiz1 = _mm256_add_ps(fiz1,tz);
589 fjx0 = _mm256_add_ps(fjx0,tx);
590 fjy0 = _mm256_add_ps(fjy0,ty);
591 fjz0 = _mm256_add_ps(fjz0,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 if (gmx_mm256_any_lt(rsq20,rcutoff2))
602 r20 = _mm256_mul_ps(rsq20,rinv20);
603 r20 = _mm256_andnot_ps(dummy_mask,r20);
605 /* Compute parameters for interactions between i and j atoms */
606 qq20 = _mm256_mul_ps(iq2,jq0);
608 /* EWALD ELECTROSTATICS */
610 /* Analytical PME correction */
611 zeta2 = _mm256_mul_ps(beta2,rsq20);
612 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
613 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
614 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
615 felec = _mm256_mul_ps(qq20,felec);
616 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
617 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
618 velec = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
619 velec = _mm256_mul_ps(qq20,velec);
621 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm256_and_ps(velec,cutoff_mask);
625 velec = _mm256_andnot_ps(dummy_mask,velec);
626 velecsum = _mm256_add_ps(velecsum,velec);
630 fscal = _mm256_and_ps(fscal,cutoff_mask);
632 fscal = _mm256_andnot_ps(dummy_mask,fscal);
634 /* Calculate temporary vectorial force */
635 tx = _mm256_mul_ps(fscal,dx20);
636 ty = _mm256_mul_ps(fscal,dy20);
637 tz = _mm256_mul_ps(fscal,dz20);
639 /* Update vectorial force */
640 fix2 = _mm256_add_ps(fix2,tx);
641 fiy2 = _mm256_add_ps(fiy2,ty);
642 fiz2 = _mm256_add_ps(fiz2,tz);
644 fjx0 = _mm256_add_ps(fjx0,tx);
645 fjy0 = _mm256_add_ps(fjy0,ty);
646 fjz0 = _mm256_add_ps(fjz0,tz);
650 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
651 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
652 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
653 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
654 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
655 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
656 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
657 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
659 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
661 /* Inner loop uses 333 flops */
664 /* End of innermost loop */
666 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
667 f+i_coord_offset,fshift+i_shift_offset);
670 /* Update potential energies */
671 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
673 /* Increment number of inner iterations */
674 inneriter += j_index_end - j_index_start;
676 /* Outer loop uses 19 flops */
679 /* Increment number of outer iterations */
682 /* Update outer/inner flops */
684 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*333);
687 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_avx_256_single
688 * Electrostatics interaction: Ewald
689 * VdW interaction: None
690 * Geometry: Water3-Particle
691 * Calculate force/pot: Force
694 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_avx_256_single
695 (t_nblist * gmx_restrict nlist,
696 rvec * gmx_restrict xx,
697 rvec * gmx_restrict ff,
698 t_forcerec * gmx_restrict fr,
699 t_mdatoms * gmx_restrict mdatoms,
700 nb_kernel_data_t * gmx_restrict kernel_data,
701 t_nrnb * gmx_restrict nrnb)
703 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
704 * just 0 for non-waters.
705 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
706 * jnr indices corresponding to data put in the four positions in the SIMD register.
708 int i_shift_offset,i_coord_offset,outeriter,inneriter;
709 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
710 int jnrA,jnrB,jnrC,jnrD;
711 int jnrE,jnrF,jnrG,jnrH;
712 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
713 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
714 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
715 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
716 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
718 real *shiftvec,*fshift,*x,*f;
719 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
721 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
722 real * vdwioffsetptr0;
723 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
724 real * vdwioffsetptr1;
725 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
726 real * vdwioffsetptr2;
727 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
728 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
729 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
730 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
731 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
732 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
733 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
736 __m128i ewitab_lo,ewitab_hi;
737 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
738 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
740 __m256 dummy_mask,cutoff_mask;
741 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
742 __m256 one = _mm256_set1_ps(1.0);
743 __m256 two = _mm256_set1_ps(2.0);
749 jindex = nlist->jindex;
751 shiftidx = nlist->shift;
753 shiftvec = fr->shift_vec[0];
754 fshift = fr->fshift[0];
755 facel = _mm256_set1_ps(fr->epsfac);
756 charge = mdatoms->chargeA;
758 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
759 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
760 beta2 = _mm256_mul_ps(beta,beta);
761 beta3 = _mm256_mul_ps(beta,beta2);
763 ewtab = fr->ic->tabq_coul_F;
764 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
765 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
767 /* Setup water-specific parameters */
768 inr = nlist->iinr[0];
769 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
770 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
771 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
773 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
774 rcutoff_scalar = fr->rcoulomb;
775 rcutoff = _mm256_set1_ps(rcutoff_scalar);
776 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
778 /* Avoid stupid compiler warnings */
779 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
792 for(iidx=0;iidx<4*DIM;iidx++)
797 /* Start outer loop over neighborlists */
798 for(iidx=0; iidx<nri; iidx++)
800 /* Load shift vector for this list */
801 i_shift_offset = DIM*shiftidx[iidx];
803 /* Load limits for loop over neighbors */
804 j_index_start = jindex[iidx];
805 j_index_end = jindex[iidx+1];
807 /* Get outer coordinate index */
809 i_coord_offset = DIM*inr;
811 /* Load i particle coords and add shift vector */
812 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
813 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
815 fix0 = _mm256_setzero_ps();
816 fiy0 = _mm256_setzero_ps();
817 fiz0 = _mm256_setzero_ps();
818 fix1 = _mm256_setzero_ps();
819 fiy1 = _mm256_setzero_ps();
820 fiz1 = _mm256_setzero_ps();
821 fix2 = _mm256_setzero_ps();
822 fiy2 = _mm256_setzero_ps();
823 fiz2 = _mm256_setzero_ps();
825 /* Start inner kernel loop */
826 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
829 /* Get j neighbor index, and coordinate index */
838 j_coord_offsetA = DIM*jnrA;
839 j_coord_offsetB = DIM*jnrB;
840 j_coord_offsetC = DIM*jnrC;
841 j_coord_offsetD = DIM*jnrD;
842 j_coord_offsetE = DIM*jnrE;
843 j_coord_offsetF = DIM*jnrF;
844 j_coord_offsetG = DIM*jnrG;
845 j_coord_offsetH = DIM*jnrH;
847 /* load j atom coordinates */
848 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
849 x+j_coord_offsetC,x+j_coord_offsetD,
850 x+j_coord_offsetE,x+j_coord_offsetF,
851 x+j_coord_offsetG,x+j_coord_offsetH,
854 /* Calculate displacement vector */
855 dx00 = _mm256_sub_ps(ix0,jx0);
856 dy00 = _mm256_sub_ps(iy0,jy0);
857 dz00 = _mm256_sub_ps(iz0,jz0);
858 dx10 = _mm256_sub_ps(ix1,jx0);
859 dy10 = _mm256_sub_ps(iy1,jy0);
860 dz10 = _mm256_sub_ps(iz1,jz0);
861 dx20 = _mm256_sub_ps(ix2,jx0);
862 dy20 = _mm256_sub_ps(iy2,jy0);
863 dz20 = _mm256_sub_ps(iz2,jz0);
865 /* Calculate squared distance and things based on it */
866 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
867 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
868 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
870 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
871 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
872 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
874 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
875 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
876 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
878 /* Load parameters for j particles */
879 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
880 charge+jnrC+0,charge+jnrD+0,
881 charge+jnrE+0,charge+jnrF+0,
882 charge+jnrG+0,charge+jnrH+0);
884 fjx0 = _mm256_setzero_ps();
885 fjy0 = _mm256_setzero_ps();
886 fjz0 = _mm256_setzero_ps();
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 if (gmx_mm256_any_lt(rsq00,rcutoff2))
895 r00 = _mm256_mul_ps(rsq00,rinv00);
897 /* Compute parameters for interactions between i and j atoms */
898 qq00 = _mm256_mul_ps(iq0,jq0);
900 /* EWALD ELECTROSTATICS */
902 /* Analytical PME correction */
903 zeta2 = _mm256_mul_ps(beta2,rsq00);
904 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
905 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
906 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
907 felec = _mm256_mul_ps(qq00,felec);
909 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
913 fscal = _mm256_and_ps(fscal,cutoff_mask);
915 /* Calculate temporary vectorial force */
916 tx = _mm256_mul_ps(fscal,dx00);
917 ty = _mm256_mul_ps(fscal,dy00);
918 tz = _mm256_mul_ps(fscal,dz00);
920 /* Update vectorial force */
921 fix0 = _mm256_add_ps(fix0,tx);
922 fiy0 = _mm256_add_ps(fiy0,ty);
923 fiz0 = _mm256_add_ps(fiz0,tz);
925 fjx0 = _mm256_add_ps(fjx0,tx);
926 fjy0 = _mm256_add_ps(fjy0,ty);
927 fjz0 = _mm256_add_ps(fjz0,tz);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 if (gmx_mm256_any_lt(rsq10,rcutoff2))
938 r10 = _mm256_mul_ps(rsq10,rinv10);
940 /* Compute parameters for interactions between i and j atoms */
941 qq10 = _mm256_mul_ps(iq1,jq0);
943 /* EWALD ELECTROSTATICS */
945 /* Analytical PME correction */
946 zeta2 = _mm256_mul_ps(beta2,rsq10);
947 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
948 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
949 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
950 felec = _mm256_mul_ps(qq10,felec);
952 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
956 fscal = _mm256_and_ps(fscal,cutoff_mask);
958 /* Calculate temporary vectorial force */
959 tx = _mm256_mul_ps(fscal,dx10);
960 ty = _mm256_mul_ps(fscal,dy10);
961 tz = _mm256_mul_ps(fscal,dz10);
963 /* Update vectorial force */
964 fix1 = _mm256_add_ps(fix1,tx);
965 fiy1 = _mm256_add_ps(fiy1,ty);
966 fiz1 = _mm256_add_ps(fiz1,tz);
968 fjx0 = _mm256_add_ps(fjx0,tx);
969 fjy0 = _mm256_add_ps(fjy0,ty);
970 fjz0 = _mm256_add_ps(fjz0,tz);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 if (gmx_mm256_any_lt(rsq20,rcutoff2))
981 r20 = _mm256_mul_ps(rsq20,rinv20);
983 /* Compute parameters for interactions between i and j atoms */
984 qq20 = _mm256_mul_ps(iq2,jq0);
986 /* EWALD ELECTROSTATICS */
988 /* Analytical PME correction */
989 zeta2 = _mm256_mul_ps(beta2,rsq20);
990 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
991 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
992 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
993 felec = _mm256_mul_ps(qq20,felec);
995 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
999 fscal = _mm256_and_ps(fscal,cutoff_mask);
1001 /* Calculate temporary vectorial force */
1002 tx = _mm256_mul_ps(fscal,dx20);
1003 ty = _mm256_mul_ps(fscal,dy20);
1004 tz = _mm256_mul_ps(fscal,dz20);
1006 /* Update vectorial force */
1007 fix2 = _mm256_add_ps(fix2,tx);
1008 fiy2 = _mm256_add_ps(fiy2,ty);
1009 fiz2 = _mm256_add_ps(fiz2,tz);
1011 fjx0 = _mm256_add_ps(fjx0,tx);
1012 fjy0 = _mm256_add_ps(fjy0,ty);
1013 fjz0 = _mm256_add_ps(fjz0,tz);
1017 fjptrA = f+j_coord_offsetA;
1018 fjptrB = f+j_coord_offsetB;
1019 fjptrC = f+j_coord_offsetC;
1020 fjptrD = f+j_coord_offsetD;
1021 fjptrE = f+j_coord_offsetE;
1022 fjptrF = f+j_coord_offsetF;
1023 fjptrG = f+j_coord_offsetG;
1024 fjptrH = f+j_coord_offsetH;
1026 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1028 /* Inner loop uses 180 flops */
1031 if(jidx<j_index_end)
1034 /* Get j neighbor index, and coordinate index */
1035 jnrlistA = jjnr[jidx];
1036 jnrlistB = jjnr[jidx+1];
1037 jnrlistC = jjnr[jidx+2];
1038 jnrlistD = jjnr[jidx+3];
1039 jnrlistE = jjnr[jidx+4];
1040 jnrlistF = jjnr[jidx+5];
1041 jnrlistG = jjnr[jidx+6];
1042 jnrlistH = jjnr[jidx+7];
1043 /* Sign of each element will be negative for non-real atoms.
1044 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1045 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1047 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1048 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1050 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1051 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1052 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1053 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1054 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1055 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1056 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1057 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1058 j_coord_offsetA = DIM*jnrA;
1059 j_coord_offsetB = DIM*jnrB;
1060 j_coord_offsetC = DIM*jnrC;
1061 j_coord_offsetD = DIM*jnrD;
1062 j_coord_offsetE = DIM*jnrE;
1063 j_coord_offsetF = DIM*jnrF;
1064 j_coord_offsetG = DIM*jnrG;
1065 j_coord_offsetH = DIM*jnrH;
1067 /* load j atom coordinates */
1068 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1069 x+j_coord_offsetC,x+j_coord_offsetD,
1070 x+j_coord_offsetE,x+j_coord_offsetF,
1071 x+j_coord_offsetG,x+j_coord_offsetH,
1074 /* Calculate displacement vector */
1075 dx00 = _mm256_sub_ps(ix0,jx0);
1076 dy00 = _mm256_sub_ps(iy0,jy0);
1077 dz00 = _mm256_sub_ps(iz0,jz0);
1078 dx10 = _mm256_sub_ps(ix1,jx0);
1079 dy10 = _mm256_sub_ps(iy1,jy0);
1080 dz10 = _mm256_sub_ps(iz1,jz0);
1081 dx20 = _mm256_sub_ps(ix2,jx0);
1082 dy20 = _mm256_sub_ps(iy2,jy0);
1083 dz20 = _mm256_sub_ps(iz2,jz0);
1085 /* Calculate squared distance and things based on it */
1086 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1087 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1088 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1090 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1091 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1092 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1094 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1095 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1096 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1098 /* Load parameters for j particles */
1099 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1100 charge+jnrC+0,charge+jnrD+0,
1101 charge+jnrE+0,charge+jnrF+0,
1102 charge+jnrG+0,charge+jnrH+0);
1104 fjx0 = _mm256_setzero_ps();
1105 fjy0 = _mm256_setzero_ps();
1106 fjz0 = _mm256_setzero_ps();
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1115 r00 = _mm256_mul_ps(rsq00,rinv00);
1116 r00 = _mm256_andnot_ps(dummy_mask,r00);
1118 /* Compute parameters for interactions between i and j atoms */
1119 qq00 = _mm256_mul_ps(iq0,jq0);
1121 /* EWALD ELECTROSTATICS */
1123 /* Analytical PME correction */
1124 zeta2 = _mm256_mul_ps(beta2,rsq00);
1125 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1126 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1127 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1128 felec = _mm256_mul_ps(qq00,felec);
1130 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1134 fscal = _mm256_and_ps(fscal,cutoff_mask);
1136 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1138 /* Calculate temporary vectorial force */
1139 tx = _mm256_mul_ps(fscal,dx00);
1140 ty = _mm256_mul_ps(fscal,dy00);
1141 tz = _mm256_mul_ps(fscal,dz00);
1143 /* Update vectorial force */
1144 fix0 = _mm256_add_ps(fix0,tx);
1145 fiy0 = _mm256_add_ps(fiy0,ty);
1146 fiz0 = _mm256_add_ps(fiz0,tz);
1148 fjx0 = _mm256_add_ps(fjx0,tx);
1149 fjy0 = _mm256_add_ps(fjy0,ty);
1150 fjz0 = _mm256_add_ps(fjz0,tz);
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1161 r10 = _mm256_mul_ps(rsq10,rinv10);
1162 r10 = _mm256_andnot_ps(dummy_mask,r10);
1164 /* Compute parameters for interactions between i and j atoms */
1165 qq10 = _mm256_mul_ps(iq1,jq0);
1167 /* EWALD ELECTROSTATICS */
1169 /* Analytical PME correction */
1170 zeta2 = _mm256_mul_ps(beta2,rsq10);
1171 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1172 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1173 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1174 felec = _mm256_mul_ps(qq10,felec);
1176 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1180 fscal = _mm256_and_ps(fscal,cutoff_mask);
1182 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1184 /* Calculate temporary vectorial force */
1185 tx = _mm256_mul_ps(fscal,dx10);
1186 ty = _mm256_mul_ps(fscal,dy10);
1187 tz = _mm256_mul_ps(fscal,dz10);
1189 /* Update vectorial force */
1190 fix1 = _mm256_add_ps(fix1,tx);
1191 fiy1 = _mm256_add_ps(fiy1,ty);
1192 fiz1 = _mm256_add_ps(fiz1,tz);
1194 fjx0 = _mm256_add_ps(fjx0,tx);
1195 fjy0 = _mm256_add_ps(fjy0,ty);
1196 fjz0 = _mm256_add_ps(fjz0,tz);
1200 /**************************
1201 * CALCULATE INTERACTIONS *
1202 **************************/
1204 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1207 r20 = _mm256_mul_ps(rsq20,rinv20);
1208 r20 = _mm256_andnot_ps(dummy_mask,r20);
1210 /* Compute parameters for interactions between i and j atoms */
1211 qq20 = _mm256_mul_ps(iq2,jq0);
1213 /* EWALD ELECTROSTATICS */
1215 /* Analytical PME correction */
1216 zeta2 = _mm256_mul_ps(beta2,rsq20);
1217 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1218 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1219 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1220 felec = _mm256_mul_ps(qq20,felec);
1222 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1226 fscal = _mm256_and_ps(fscal,cutoff_mask);
1228 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1230 /* Calculate temporary vectorial force */
1231 tx = _mm256_mul_ps(fscal,dx20);
1232 ty = _mm256_mul_ps(fscal,dy20);
1233 tz = _mm256_mul_ps(fscal,dz20);
1235 /* Update vectorial force */
1236 fix2 = _mm256_add_ps(fix2,tx);
1237 fiy2 = _mm256_add_ps(fiy2,ty);
1238 fiz2 = _mm256_add_ps(fiz2,tz);
1240 fjx0 = _mm256_add_ps(fjx0,tx);
1241 fjy0 = _mm256_add_ps(fjy0,ty);
1242 fjz0 = _mm256_add_ps(fjz0,tz);
1246 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1247 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1248 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1249 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1250 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1251 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1252 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1253 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1255 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1257 /* Inner loop uses 183 flops */
1260 /* End of innermost loop */
1262 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1263 f+i_coord_offset,fshift+i_shift_offset);
1265 /* Increment number of inner iterations */
1266 inneriter += j_index_end - j_index_start;
1268 /* Outer loop uses 18 flops */
1271 /* Increment number of outer iterations */
1274 /* Update outer/inner flops */
1276 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*183);