2 * Note: this file was generated by the Gromacs avx_256_double 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_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_double
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 refer to j loop unrolling done with AVX, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
77 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
80 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
81 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
84 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
87 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
88 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
89 __m256d dummy_mask,cutoff_mask;
90 __m128 tmpmask0,tmpmask1;
91 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
92 __m256d one = _mm256_set1_pd(1.0);
93 __m256d two = _mm256_set1_pd(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_pd(fr->epsfac);
106 charge = mdatoms->chargeA;
107 krf = _mm256_set1_pd(fr->ic->k_rf);
108 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
109 crf = _mm256_set1_pd(fr->ic->c_rf);
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
117 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
118 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
119 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
121 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
122 rcutoff_scalar = fr->rcoulomb;
123 rcutoff = _mm256_set1_pd(rcutoff_scalar);
124 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
126 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
127 rvdw = _mm256_set1_pd(fr->rvdw);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 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_pd(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
162 fix0 = _mm256_setzero_pd();
163 fiy0 = _mm256_setzero_pd();
164 fiz0 = _mm256_setzero_pd();
165 fix1 = _mm256_setzero_pd();
166 fiy1 = _mm256_setzero_pd();
167 fiz1 = _mm256_setzero_pd();
168 fix2 = _mm256_setzero_pd();
169 fiy2 = _mm256_setzero_pd();
170 fiz2 = _mm256_setzero_pd();
172 /* Reset potential sums */
173 velecsum = _mm256_setzero_pd();
174 vvdwsum = _mm256_setzero_pd();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
180 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
187 j_coord_offsetC = DIM*jnrC;
188 j_coord_offsetD = DIM*jnrD;
190 /* load j atom coordinates */
191 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
195 /* Calculate displacement vector */
196 dx00 = _mm256_sub_pd(ix0,jx0);
197 dy00 = _mm256_sub_pd(iy0,jy0);
198 dz00 = _mm256_sub_pd(iz0,jz0);
199 dx10 = _mm256_sub_pd(ix1,jx0);
200 dy10 = _mm256_sub_pd(iy1,jy0);
201 dz10 = _mm256_sub_pd(iz1,jz0);
202 dx20 = _mm256_sub_pd(ix2,jx0);
203 dy20 = _mm256_sub_pd(iy2,jy0);
204 dz20 = _mm256_sub_pd(iz2,jz0);
206 /* Calculate squared distance and things based on it */
207 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
208 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
209 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
211 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
212 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
213 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
215 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
216 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
217 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
219 /* Load parameters for j particles */
220 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
221 charge+jnrC+0,charge+jnrD+0);
222 vdwjidx0A = 2*vdwtype[jnrA+0];
223 vdwjidx0B = 2*vdwtype[jnrB+0];
224 vdwjidx0C = 2*vdwtype[jnrC+0];
225 vdwjidx0D = 2*vdwtype[jnrD+0];
227 fjx0 = _mm256_setzero_pd();
228 fjy0 = _mm256_setzero_pd();
229 fjz0 = _mm256_setzero_pd();
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 if (gmx_mm256_any_lt(rsq00,rcutoff2))
238 /* Compute parameters for interactions between i and j atoms */
239 qq00 = _mm256_mul_pd(iq0,jq0);
240 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
241 vdwioffsetptr0+vdwjidx0B,
242 vdwioffsetptr0+vdwjidx0C,
243 vdwioffsetptr0+vdwjidx0D,
246 /* REACTION-FIELD ELECTROSTATICS */
247 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
248 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
250 /* LENNARD-JONES DISPERSION/REPULSION */
252 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
253 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
254 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
255 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
256 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
257 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
259 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
261 /* Update potential sum for this i atom from the interaction with this j atom. */
262 velec = _mm256_and_pd(velec,cutoff_mask);
263 velecsum = _mm256_add_pd(velecsum,velec);
264 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
265 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
267 fscal = _mm256_add_pd(felec,fvdw);
269 fscal = _mm256_and_pd(fscal,cutoff_mask);
271 /* Calculate temporary vectorial force */
272 tx = _mm256_mul_pd(fscal,dx00);
273 ty = _mm256_mul_pd(fscal,dy00);
274 tz = _mm256_mul_pd(fscal,dz00);
276 /* Update vectorial force */
277 fix0 = _mm256_add_pd(fix0,tx);
278 fiy0 = _mm256_add_pd(fiy0,ty);
279 fiz0 = _mm256_add_pd(fiz0,tz);
281 fjx0 = _mm256_add_pd(fjx0,tx);
282 fjy0 = _mm256_add_pd(fjy0,ty);
283 fjz0 = _mm256_add_pd(fjz0,tz);
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 if (gmx_mm256_any_lt(rsq10,rcutoff2))
294 /* Compute parameters for interactions between i and j atoms */
295 qq10 = _mm256_mul_pd(iq1,jq0);
297 /* REACTION-FIELD ELECTROSTATICS */
298 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
299 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
301 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velec = _mm256_and_pd(velec,cutoff_mask);
305 velecsum = _mm256_add_pd(velecsum,velec);
309 fscal = _mm256_and_pd(fscal,cutoff_mask);
311 /* Calculate temporary vectorial force */
312 tx = _mm256_mul_pd(fscal,dx10);
313 ty = _mm256_mul_pd(fscal,dy10);
314 tz = _mm256_mul_pd(fscal,dz10);
316 /* Update vectorial force */
317 fix1 = _mm256_add_pd(fix1,tx);
318 fiy1 = _mm256_add_pd(fiy1,ty);
319 fiz1 = _mm256_add_pd(fiz1,tz);
321 fjx0 = _mm256_add_pd(fjx0,tx);
322 fjy0 = _mm256_add_pd(fjy0,ty);
323 fjz0 = _mm256_add_pd(fjz0,tz);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 if (gmx_mm256_any_lt(rsq20,rcutoff2))
334 /* Compute parameters for interactions between i and j atoms */
335 qq20 = _mm256_mul_pd(iq2,jq0);
337 /* REACTION-FIELD ELECTROSTATICS */
338 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
339 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
341 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velec = _mm256_and_pd(velec,cutoff_mask);
345 velecsum = _mm256_add_pd(velecsum,velec);
349 fscal = _mm256_and_pd(fscal,cutoff_mask);
351 /* Calculate temporary vectorial force */
352 tx = _mm256_mul_pd(fscal,dx20);
353 ty = _mm256_mul_pd(fscal,dy20);
354 tz = _mm256_mul_pd(fscal,dz20);
356 /* Update vectorial force */
357 fix2 = _mm256_add_pd(fix2,tx);
358 fiy2 = _mm256_add_pd(fiy2,ty);
359 fiz2 = _mm256_add_pd(fiz2,tz);
361 fjx0 = _mm256_add_pd(fjx0,tx);
362 fjy0 = _mm256_add_pd(fjy0,ty);
363 fjz0 = _mm256_add_pd(fjz0,tz);
367 fjptrA = f+j_coord_offsetA;
368 fjptrB = f+j_coord_offsetB;
369 fjptrC = f+j_coord_offsetC;
370 fjptrD = f+j_coord_offsetD;
372 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
374 /* Inner loop uses 129 flops */
380 /* Get j neighbor index, and coordinate index */
381 jnrlistA = jjnr[jidx];
382 jnrlistB = jjnr[jidx+1];
383 jnrlistC = jjnr[jidx+2];
384 jnrlistD = jjnr[jidx+3];
385 /* Sign of each element will be negative for non-real atoms.
386 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
387 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
389 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
391 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
392 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
393 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
395 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
396 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
397 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
398 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
399 j_coord_offsetA = DIM*jnrA;
400 j_coord_offsetB = DIM*jnrB;
401 j_coord_offsetC = DIM*jnrC;
402 j_coord_offsetD = DIM*jnrD;
404 /* load j atom coordinates */
405 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
406 x+j_coord_offsetC,x+j_coord_offsetD,
409 /* Calculate displacement vector */
410 dx00 = _mm256_sub_pd(ix0,jx0);
411 dy00 = _mm256_sub_pd(iy0,jy0);
412 dz00 = _mm256_sub_pd(iz0,jz0);
413 dx10 = _mm256_sub_pd(ix1,jx0);
414 dy10 = _mm256_sub_pd(iy1,jy0);
415 dz10 = _mm256_sub_pd(iz1,jz0);
416 dx20 = _mm256_sub_pd(ix2,jx0);
417 dy20 = _mm256_sub_pd(iy2,jy0);
418 dz20 = _mm256_sub_pd(iz2,jz0);
420 /* Calculate squared distance and things based on it */
421 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
422 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
423 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
425 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
426 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
427 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
429 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
430 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
431 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
433 /* Load parameters for j particles */
434 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
435 charge+jnrC+0,charge+jnrD+0);
436 vdwjidx0A = 2*vdwtype[jnrA+0];
437 vdwjidx0B = 2*vdwtype[jnrB+0];
438 vdwjidx0C = 2*vdwtype[jnrC+0];
439 vdwjidx0D = 2*vdwtype[jnrD+0];
441 fjx0 = _mm256_setzero_pd();
442 fjy0 = _mm256_setzero_pd();
443 fjz0 = _mm256_setzero_pd();
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 if (gmx_mm256_any_lt(rsq00,rcutoff2))
452 /* Compute parameters for interactions between i and j atoms */
453 qq00 = _mm256_mul_pd(iq0,jq0);
454 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
455 vdwioffsetptr0+vdwjidx0B,
456 vdwioffsetptr0+vdwjidx0C,
457 vdwioffsetptr0+vdwjidx0D,
460 /* REACTION-FIELD ELECTROSTATICS */
461 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
462 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
464 /* LENNARD-JONES DISPERSION/REPULSION */
466 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
467 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
468 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
469 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
470 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
471 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
473 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velec = _mm256_and_pd(velec,cutoff_mask);
477 velec = _mm256_andnot_pd(dummy_mask,velec);
478 velecsum = _mm256_add_pd(velecsum,velec);
479 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
480 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
481 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
483 fscal = _mm256_add_pd(felec,fvdw);
485 fscal = _mm256_and_pd(fscal,cutoff_mask);
487 fscal = _mm256_andnot_pd(dummy_mask,fscal);
489 /* Calculate temporary vectorial force */
490 tx = _mm256_mul_pd(fscal,dx00);
491 ty = _mm256_mul_pd(fscal,dy00);
492 tz = _mm256_mul_pd(fscal,dz00);
494 /* Update vectorial force */
495 fix0 = _mm256_add_pd(fix0,tx);
496 fiy0 = _mm256_add_pd(fiy0,ty);
497 fiz0 = _mm256_add_pd(fiz0,tz);
499 fjx0 = _mm256_add_pd(fjx0,tx);
500 fjy0 = _mm256_add_pd(fjy0,ty);
501 fjz0 = _mm256_add_pd(fjz0,tz);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 if (gmx_mm256_any_lt(rsq10,rcutoff2))
512 /* Compute parameters for interactions between i and j atoms */
513 qq10 = _mm256_mul_pd(iq1,jq0);
515 /* REACTION-FIELD ELECTROSTATICS */
516 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
517 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
519 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velec = _mm256_and_pd(velec,cutoff_mask);
523 velec = _mm256_andnot_pd(dummy_mask,velec);
524 velecsum = _mm256_add_pd(velecsum,velec);
528 fscal = _mm256_and_pd(fscal,cutoff_mask);
530 fscal = _mm256_andnot_pd(dummy_mask,fscal);
532 /* Calculate temporary vectorial force */
533 tx = _mm256_mul_pd(fscal,dx10);
534 ty = _mm256_mul_pd(fscal,dy10);
535 tz = _mm256_mul_pd(fscal,dz10);
537 /* Update vectorial force */
538 fix1 = _mm256_add_pd(fix1,tx);
539 fiy1 = _mm256_add_pd(fiy1,ty);
540 fiz1 = _mm256_add_pd(fiz1,tz);
542 fjx0 = _mm256_add_pd(fjx0,tx);
543 fjy0 = _mm256_add_pd(fjy0,ty);
544 fjz0 = _mm256_add_pd(fjz0,tz);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_mm256_any_lt(rsq20,rcutoff2))
555 /* Compute parameters for interactions between i and j atoms */
556 qq20 = _mm256_mul_pd(iq2,jq0);
558 /* REACTION-FIELD ELECTROSTATICS */
559 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
560 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
562 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velec = _mm256_and_pd(velec,cutoff_mask);
566 velec = _mm256_andnot_pd(dummy_mask,velec);
567 velecsum = _mm256_add_pd(velecsum,velec);
571 fscal = _mm256_and_pd(fscal,cutoff_mask);
573 fscal = _mm256_andnot_pd(dummy_mask,fscal);
575 /* Calculate temporary vectorial force */
576 tx = _mm256_mul_pd(fscal,dx20);
577 ty = _mm256_mul_pd(fscal,dy20);
578 tz = _mm256_mul_pd(fscal,dz20);
580 /* Update vectorial force */
581 fix2 = _mm256_add_pd(fix2,tx);
582 fiy2 = _mm256_add_pd(fiy2,ty);
583 fiz2 = _mm256_add_pd(fiz2,tz);
585 fjx0 = _mm256_add_pd(fjx0,tx);
586 fjy0 = _mm256_add_pd(fjy0,ty);
587 fjz0 = _mm256_add_pd(fjz0,tz);
591 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
592 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
593 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
594 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
596 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
598 /* Inner loop uses 129 flops */
601 /* End of innermost loop */
603 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
604 f+i_coord_offset,fshift+i_shift_offset);
607 /* Update potential energies */
608 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
609 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
611 /* Increment number of inner iterations */
612 inneriter += j_index_end - j_index_start;
614 /* Outer loop uses 20 flops */
617 /* Increment number of outer iterations */
620 /* Update outer/inner flops */
622 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
625 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
626 * Electrostatics interaction: ReactionField
627 * VdW interaction: LennardJones
628 * Geometry: Water3-Particle
629 * Calculate force/pot: Force
632 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_double
633 (t_nblist * gmx_restrict nlist,
634 rvec * gmx_restrict xx,
635 rvec * gmx_restrict ff,
636 t_forcerec * gmx_restrict fr,
637 t_mdatoms * gmx_restrict mdatoms,
638 nb_kernel_data_t * gmx_restrict kernel_data,
639 t_nrnb * gmx_restrict nrnb)
641 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
642 * just 0 for non-waters.
643 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
644 * jnr indices corresponding to data put in the four positions in the SIMD register.
646 int i_shift_offset,i_coord_offset,outeriter,inneriter;
647 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
648 int jnrA,jnrB,jnrC,jnrD;
649 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
650 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
651 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
652 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
654 real *shiftvec,*fshift,*x,*f;
655 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
657 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
658 real * vdwioffsetptr0;
659 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
660 real * vdwioffsetptr1;
661 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
662 real * vdwioffsetptr2;
663 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
664 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
665 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
666 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
667 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
668 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
669 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
672 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
675 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
676 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
677 __m256d dummy_mask,cutoff_mask;
678 __m128 tmpmask0,tmpmask1;
679 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
680 __m256d one = _mm256_set1_pd(1.0);
681 __m256d two = _mm256_set1_pd(2.0);
687 jindex = nlist->jindex;
689 shiftidx = nlist->shift;
691 shiftvec = fr->shift_vec[0];
692 fshift = fr->fshift[0];
693 facel = _mm256_set1_pd(fr->epsfac);
694 charge = mdatoms->chargeA;
695 krf = _mm256_set1_pd(fr->ic->k_rf);
696 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
697 crf = _mm256_set1_pd(fr->ic->c_rf);
698 nvdwtype = fr->ntype;
700 vdwtype = mdatoms->typeA;
702 /* Setup water-specific parameters */
703 inr = nlist->iinr[0];
704 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
705 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
706 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
707 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
709 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
710 rcutoff_scalar = fr->rcoulomb;
711 rcutoff = _mm256_set1_pd(rcutoff_scalar);
712 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
714 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
715 rvdw = _mm256_set1_pd(fr->rvdw);
717 /* Avoid stupid compiler warnings */
718 jnrA = jnrB = jnrC = jnrD = 0;
727 for(iidx=0;iidx<4*DIM;iidx++)
732 /* Start outer loop over neighborlists */
733 for(iidx=0; iidx<nri; iidx++)
735 /* Load shift vector for this list */
736 i_shift_offset = DIM*shiftidx[iidx];
738 /* Load limits for loop over neighbors */
739 j_index_start = jindex[iidx];
740 j_index_end = jindex[iidx+1];
742 /* Get outer coordinate index */
744 i_coord_offset = DIM*inr;
746 /* Load i particle coords and add shift vector */
747 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
748 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
750 fix0 = _mm256_setzero_pd();
751 fiy0 = _mm256_setzero_pd();
752 fiz0 = _mm256_setzero_pd();
753 fix1 = _mm256_setzero_pd();
754 fiy1 = _mm256_setzero_pd();
755 fiz1 = _mm256_setzero_pd();
756 fix2 = _mm256_setzero_pd();
757 fiy2 = _mm256_setzero_pd();
758 fiz2 = _mm256_setzero_pd();
760 /* Start inner kernel loop */
761 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
764 /* Get j neighbor index, and coordinate index */
769 j_coord_offsetA = DIM*jnrA;
770 j_coord_offsetB = DIM*jnrB;
771 j_coord_offsetC = DIM*jnrC;
772 j_coord_offsetD = DIM*jnrD;
774 /* load j atom coordinates */
775 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
776 x+j_coord_offsetC,x+j_coord_offsetD,
779 /* Calculate displacement vector */
780 dx00 = _mm256_sub_pd(ix0,jx0);
781 dy00 = _mm256_sub_pd(iy0,jy0);
782 dz00 = _mm256_sub_pd(iz0,jz0);
783 dx10 = _mm256_sub_pd(ix1,jx0);
784 dy10 = _mm256_sub_pd(iy1,jy0);
785 dz10 = _mm256_sub_pd(iz1,jz0);
786 dx20 = _mm256_sub_pd(ix2,jx0);
787 dy20 = _mm256_sub_pd(iy2,jy0);
788 dz20 = _mm256_sub_pd(iz2,jz0);
790 /* Calculate squared distance and things based on it */
791 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
792 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
793 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
795 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
796 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
797 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
799 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
800 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
801 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
803 /* Load parameters for j particles */
804 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
805 charge+jnrC+0,charge+jnrD+0);
806 vdwjidx0A = 2*vdwtype[jnrA+0];
807 vdwjidx0B = 2*vdwtype[jnrB+0];
808 vdwjidx0C = 2*vdwtype[jnrC+0];
809 vdwjidx0D = 2*vdwtype[jnrD+0];
811 fjx0 = _mm256_setzero_pd();
812 fjy0 = _mm256_setzero_pd();
813 fjz0 = _mm256_setzero_pd();
815 /**************************
816 * CALCULATE INTERACTIONS *
817 **************************/
819 if (gmx_mm256_any_lt(rsq00,rcutoff2))
822 /* Compute parameters for interactions between i and j atoms */
823 qq00 = _mm256_mul_pd(iq0,jq0);
824 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
825 vdwioffsetptr0+vdwjidx0B,
826 vdwioffsetptr0+vdwjidx0C,
827 vdwioffsetptr0+vdwjidx0D,
830 /* REACTION-FIELD ELECTROSTATICS */
831 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
833 /* LENNARD-JONES DISPERSION/REPULSION */
835 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
836 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
838 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
840 fscal = _mm256_add_pd(felec,fvdw);
842 fscal = _mm256_and_pd(fscal,cutoff_mask);
844 /* Calculate temporary vectorial force */
845 tx = _mm256_mul_pd(fscal,dx00);
846 ty = _mm256_mul_pd(fscal,dy00);
847 tz = _mm256_mul_pd(fscal,dz00);
849 /* Update vectorial force */
850 fix0 = _mm256_add_pd(fix0,tx);
851 fiy0 = _mm256_add_pd(fiy0,ty);
852 fiz0 = _mm256_add_pd(fiz0,tz);
854 fjx0 = _mm256_add_pd(fjx0,tx);
855 fjy0 = _mm256_add_pd(fjy0,ty);
856 fjz0 = _mm256_add_pd(fjz0,tz);
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 if (gmx_mm256_any_lt(rsq10,rcutoff2))
867 /* Compute parameters for interactions between i and j atoms */
868 qq10 = _mm256_mul_pd(iq1,jq0);
870 /* REACTION-FIELD ELECTROSTATICS */
871 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
873 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
877 fscal = _mm256_and_pd(fscal,cutoff_mask);
879 /* Calculate temporary vectorial force */
880 tx = _mm256_mul_pd(fscal,dx10);
881 ty = _mm256_mul_pd(fscal,dy10);
882 tz = _mm256_mul_pd(fscal,dz10);
884 /* Update vectorial force */
885 fix1 = _mm256_add_pd(fix1,tx);
886 fiy1 = _mm256_add_pd(fiy1,ty);
887 fiz1 = _mm256_add_pd(fiz1,tz);
889 fjx0 = _mm256_add_pd(fjx0,tx);
890 fjy0 = _mm256_add_pd(fjy0,ty);
891 fjz0 = _mm256_add_pd(fjz0,tz);
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
899 if (gmx_mm256_any_lt(rsq20,rcutoff2))
902 /* Compute parameters for interactions between i and j atoms */
903 qq20 = _mm256_mul_pd(iq2,jq0);
905 /* REACTION-FIELD ELECTROSTATICS */
906 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
908 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
912 fscal = _mm256_and_pd(fscal,cutoff_mask);
914 /* Calculate temporary vectorial force */
915 tx = _mm256_mul_pd(fscal,dx20);
916 ty = _mm256_mul_pd(fscal,dy20);
917 tz = _mm256_mul_pd(fscal,dz20);
919 /* Update vectorial force */
920 fix2 = _mm256_add_pd(fix2,tx);
921 fiy2 = _mm256_add_pd(fiy2,ty);
922 fiz2 = _mm256_add_pd(fiz2,tz);
924 fjx0 = _mm256_add_pd(fjx0,tx);
925 fjy0 = _mm256_add_pd(fjy0,ty);
926 fjz0 = _mm256_add_pd(fjz0,tz);
930 fjptrA = f+j_coord_offsetA;
931 fjptrB = f+j_coord_offsetB;
932 fjptrC = f+j_coord_offsetC;
933 fjptrD = f+j_coord_offsetD;
935 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
937 /* Inner loop uses 100 flops */
943 /* Get j neighbor index, and coordinate index */
944 jnrlistA = jjnr[jidx];
945 jnrlistB = jjnr[jidx+1];
946 jnrlistC = jjnr[jidx+2];
947 jnrlistD = jjnr[jidx+3];
948 /* Sign of each element will be negative for non-real atoms.
949 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
950 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
952 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
954 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
955 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
956 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
958 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
959 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
960 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
961 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
962 j_coord_offsetA = DIM*jnrA;
963 j_coord_offsetB = DIM*jnrB;
964 j_coord_offsetC = DIM*jnrC;
965 j_coord_offsetD = DIM*jnrD;
967 /* load j atom coordinates */
968 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
969 x+j_coord_offsetC,x+j_coord_offsetD,
972 /* Calculate displacement vector */
973 dx00 = _mm256_sub_pd(ix0,jx0);
974 dy00 = _mm256_sub_pd(iy0,jy0);
975 dz00 = _mm256_sub_pd(iz0,jz0);
976 dx10 = _mm256_sub_pd(ix1,jx0);
977 dy10 = _mm256_sub_pd(iy1,jy0);
978 dz10 = _mm256_sub_pd(iz1,jz0);
979 dx20 = _mm256_sub_pd(ix2,jx0);
980 dy20 = _mm256_sub_pd(iy2,jy0);
981 dz20 = _mm256_sub_pd(iz2,jz0);
983 /* Calculate squared distance and things based on it */
984 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
985 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
986 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
988 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
989 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
990 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
992 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
993 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
994 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
996 /* Load parameters for j particles */
997 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
998 charge+jnrC+0,charge+jnrD+0);
999 vdwjidx0A = 2*vdwtype[jnrA+0];
1000 vdwjidx0B = 2*vdwtype[jnrB+0];
1001 vdwjidx0C = 2*vdwtype[jnrC+0];
1002 vdwjidx0D = 2*vdwtype[jnrD+0];
1004 fjx0 = _mm256_setzero_pd();
1005 fjy0 = _mm256_setzero_pd();
1006 fjz0 = _mm256_setzero_pd();
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1015 /* Compute parameters for interactions between i and j atoms */
1016 qq00 = _mm256_mul_pd(iq0,jq0);
1017 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1018 vdwioffsetptr0+vdwjidx0B,
1019 vdwioffsetptr0+vdwjidx0C,
1020 vdwioffsetptr0+vdwjidx0D,
1023 /* REACTION-FIELD ELECTROSTATICS */
1024 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1026 /* LENNARD-JONES DISPERSION/REPULSION */
1028 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1029 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1031 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1033 fscal = _mm256_add_pd(felec,fvdw);
1035 fscal = _mm256_and_pd(fscal,cutoff_mask);
1037 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1039 /* Calculate temporary vectorial force */
1040 tx = _mm256_mul_pd(fscal,dx00);
1041 ty = _mm256_mul_pd(fscal,dy00);
1042 tz = _mm256_mul_pd(fscal,dz00);
1044 /* Update vectorial force */
1045 fix0 = _mm256_add_pd(fix0,tx);
1046 fiy0 = _mm256_add_pd(fiy0,ty);
1047 fiz0 = _mm256_add_pd(fiz0,tz);
1049 fjx0 = _mm256_add_pd(fjx0,tx);
1050 fjy0 = _mm256_add_pd(fjy0,ty);
1051 fjz0 = _mm256_add_pd(fjz0,tz);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1062 /* Compute parameters for interactions between i and j atoms */
1063 qq10 = _mm256_mul_pd(iq1,jq0);
1065 /* REACTION-FIELD ELECTROSTATICS */
1066 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1068 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1072 fscal = _mm256_and_pd(fscal,cutoff_mask);
1074 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1076 /* Calculate temporary vectorial force */
1077 tx = _mm256_mul_pd(fscal,dx10);
1078 ty = _mm256_mul_pd(fscal,dy10);
1079 tz = _mm256_mul_pd(fscal,dz10);
1081 /* Update vectorial force */
1082 fix1 = _mm256_add_pd(fix1,tx);
1083 fiy1 = _mm256_add_pd(fiy1,ty);
1084 fiz1 = _mm256_add_pd(fiz1,tz);
1086 fjx0 = _mm256_add_pd(fjx0,tx);
1087 fjy0 = _mm256_add_pd(fjy0,ty);
1088 fjz0 = _mm256_add_pd(fjz0,tz);
1092 /**************************
1093 * CALCULATE INTERACTIONS *
1094 **************************/
1096 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1099 /* Compute parameters for interactions between i and j atoms */
1100 qq20 = _mm256_mul_pd(iq2,jq0);
1102 /* REACTION-FIELD ELECTROSTATICS */
1103 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1105 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1109 fscal = _mm256_and_pd(fscal,cutoff_mask);
1111 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1113 /* Calculate temporary vectorial force */
1114 tx = _mm256_mul_pd(fscal,dx20);
1115 ty = _mm256_mul_pd(fscal,dy20);
1116 tz = _mm256_mul_pd(fscal,dz20);
1118 /* Update vectorial force */
1119 fix2 = _mm256_add_pd(fix2,tx);
1120 fiy2 = _mm256_add_pd(fiy2,ty);
1121 fiz2 = _mm256_add_pd(fiz2,tz);
1123 fjx0 = _mm256_add_pd(fjx0,tx);
1124 fjy0 = _mm256_add_pd(fjy0,ty);
1125 fjz0 = _mm256_add_pd(fjz0,tz);
1129 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1130 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1131 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1132 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1134 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1136 /* Inner loop uses 100 flops */
1139 /* End of innermost loop */
1141 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1142 f+i_coord_offset,fshift+i_shift_offset);
1144 /* Increment number of inner iterations */
1145 inneriter += j_index_end - j_index_start;
1147 /* Outer loop uses 18 flops */
1150 /* Increment number of outer iterations */
1153 /* Update outer/inner flops */
1155 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);