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_ElecCoul_VdwLJ_GeomW4P1_VF_avx_256_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_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 real * vdwioffsetptr3;
77 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
79 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
81 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
83 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
84 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
87 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
91 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
92 __m256d dummy_mask,cutoff_mask;
93 __m128 tmpmask0,tmpmask1;
94 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
95 __m256d one = _mm256_set1_pd(1.0);
96 __m256d two = _mm256_set1_pd(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm256_set1_pd(fr->epsfac);
109 charge = mdatoms->chargeA;
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
117 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
118 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
119 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
121 /* Avoid stupid compiler warnings */
122 jnrA = jnrB = jnrC = jnrD = 0;
131 for(iidx=0;iidx<4*DIM;iidx++)
136 /* Start outer loop over neighborlists */
137 for(iidx=0; iidx<nri; iidx++)
139 /* Load shift vector for this list */
140 i_shift_offset = DIM*shiftidx[iidx];
142 /* Load limits for loop over neighbors */
143 j_index_start = jindex[iidx];
144 j_index_end = jindex[iidx+1];
146 /* Get outer coordinate index */
148 i_coord_offset = DIM*inr;
150 /* Load i particle coords and add shift vector */
151 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
152 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
154 fix0 = _mm256_setzero_pd();
155 fiy0 = _mm256_setzero_pd();
156 fiz0 = _mm256_setzero_pd();
157 fix1 = _mm256_setzero_pd();
158 fiy1 = _mm256_setzero_pd();
159 fiz1 = _mm256_setzero_pd();
160 fix2 = _mm256_setzero_pd();
161 fiy2 = _mm256_setzero_pd();
162 fiz2 = _mm256_setzero_pd();
163 fix3 = _mm256_setzero_pd();
164 fiy3 = _mm256_setzero_pd();
165 fiz3 = _mm256_setzero_pd();
167 /* Reset potential sums */
168 velecsum = _mm256_setzero_pd();
169 vvdwsum = _mm256_setzero_pd();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
175 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
182 j_coord_offsetC = DIM*jnrC;
183 j_coord_offsetD = DIM*jnrD;
185 /* load j atom coordinates */
186 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
187 x+j_coord_offsetC,x+j_coord_offsetD,
190 /* Calculate displacement vector */
191 dx00 = _mm256_sub_pd(ix0,jx0);
192 dy00 = _mm256_sub_pd(iy0,jy0);
193 dz00 = _mm256_sub_pd(iz0,jz0);
194 dx10 = _mm256_sub_pd(ix1,jx0);
195 dy10 = _mm256_sub_pd(iy1,jy0);
196 dz10 = _mm256_sub_pd(iz1,jz0);
197 dx20 = _mm256_sub_pd(ix2,jx0);
198 dy20 = _mm256_sub_pd(iy2,jy0);
199 dz20 = _mm256_sub_pd(iz2,jz0);
200 dx30 = _mm256_sub_pd(ix3,jx0);
201 dy30 = _mm256_sub_pd(iy3,jy0);
202 dz30 = _mm256_sub_pd(iz3,jz0);
204 /* Calculate squared distance and things based on it */
205 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
206 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
207 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
208 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
210 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
211 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
212 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
214 rinvsq00 = gmx_mm256_inv_pd(rsq00);
215 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
216 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
217 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
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 /* Compute parameters for interactions between i and j atoms */
236 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
237 vdwioffsetptr0+vdwjidx0B,
238 vdwioffsetptr0+vdwjidx0C,
239 vdwioffsetptr0+vdwjidx0D,
242 /* LENNARD-JONES DISPERSION/REPULSION */
244 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
245 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
246 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
247 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
248 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
255 /* Calculate temporary vectorial force */
256 tx = _mm256_mul_pd(fscal,dx00);
257 ty = _mm256_mul_pd(fscal,dy00);
258 tz = _mm256_mul_pd(fscal,dz00);
260 /* Update vectorial force */
261 fix0 = _mm256_add_pd(fix0,tx);
262 fiy0 = _mm256_add_pd(fiy0,ty);
263 fiz0 = _mm256_add_pd(fiz0,tz);
265 fjx0 = _mm256_add_pd(fjx0,tx);
266 fjy0 = _mm256_add_pd(fjy0,ty);
267 fjz0 = _mm256_add_pd(fjz0,tz);
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 /* Compute parameters for interactions between i and j atoms */
274 qq10 = _mm256_mul_pd(iq1,jq0);
276 /* COULOMB ELECTROSTATICS */
277 velec = _mm256_mul_pd(qq10,rinv10);
278 felec = _mm256_mul_pd(velec,rinvsq10);
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _mm256_add_pd(velecsum,velec);
285 /* Calculate temporary vectorial force */
286 tx = _mm256_mul_pd(fscal,dx10);
287 ty = _mm256_mul_pd(fscal,dy10);
288 tz = _mm256_mul_pd(fscal,dz10);
290 /* Update vectorial force */
291 fix1 = _mm256_add_pd(fix1,tx);
292 fiy1 = _mm256_add_pd(fiy1,ty);
293 fiz1 = _mm256_add_pd(fiz1,tz);
295 fjx0 = _mm256_add_pd(fjx0,tx);
296 fjy0 = _mm256_add_pd(fjy0,ty);
297 fjz0 = _mm256_add_pd(fjz0,tz);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 /* Compute parameters for interactions between i and j atoms */
304 qq20 = _mm256_mul_pd(iq2,jq0);
306 /* COULOMB ELECTROSTATICS */
307 velec = _mm256_mul_pd(qq20,rinv20);
308 felec = _mm256_mul_pd(velec,rinvsq20);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm256_add_pd(velecsum,velec);
315 /* Calculate temporary vectorial force */
316 tx = _mm256_mul_pd(fscal,dx20);
317 ty = _mm256_mul_pd(fscal,dy20);
318 tz = _mm256_mul_pd(fscal,dz20);
320 /* Update vectorial force */
321 fix2 = _mm256_add_pd(fix2,tx);
322 fiy2 = _mm256_add_pd(fiy2,ty);
323 fiz2 = _mm256_add_pd(fiz2,tz);
325 fjx0 = _mm256_add_pd(fjx0,tx);
326 fjy0 = _mm256_add_pd(fjy0,ty);
327 fjz0 = _mm256_add_pd(fjz0,tz);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 /* Compute parameters for interactions between i and j atoms */
334 qq30 = _mm256_mul_pd(iq3,jq0);
336 /* COULOMB ELECTROSTATICS */
337 velec = _mm256_mul_pd(qq30,rinv30);
338 felec = _mm256_mul_pd(velec,rinvsq30);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm256_add_pd(velecsum,velec);
345 /* Calculate temporary vectorial force */
346 tx = _mm256_mul_pd(fscal,dx30);
347 ty = _mm256_mul_pd(fscal,dy30);
348 tz = _mm256_mul_pd(fscal,dz30);
350 /* Update vectorial force */
351 fix3 = _mm256_add_pd(fix3,tx);
352 fiy3 = _mm256_add_pd(fiy3,ty);
353 fiz3 = _mm256_add_pd(fiz3,tz);
355 fjx0 = _mm256_add_pd(fjx0,tx);
356 fjy0 = _mm256_add_pd(fjy0,ty);
357 fjz0 = _mm256_add_pd(fjz0,tz);
359 fjptrA = f+j_coord_offsetA;
360 fjptrB = f+j_coord_offsetB;
361 fjptrC = f+j_coord_offsetC;
362 fjptrD = f+j_coord_offsetD;
364 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
366 /* Inner loop uses 116 flops */
372 /* Get j neighbor index, and coordinate index */
373 jnrlistA = jjnr[jidx];
374 jnrlistB = jjnr[jidx+1];
375 jnrlistC = jjnr[jidx+2];
376 jnrlistD = jjnr[jidx+3];
377 /* Sign of each element will be negative for non-real atoms.
378 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
379 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
381 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
383 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
384 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
385 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
387 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
388 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
389 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
390 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
391 j_coord_offsetA = DIM*jnrA;
392 j_coord_offsetB = DIM*jnrB;
393 j_coord_offsetC = DIM*jnrC;
394 j_coord_offsetD = DIM*jnrD;
396 /* load j atom coordinates */
397 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
398 x+j_coord_offsetC,x+j_coord_offsetD,
401 /* Calculate displacement vector */
402 dx00 = _mm256_sub_pd(ix0,jx0);
403 dy00 = _mm256_sub_pd(iy0,jy0);
404 dz00 = _mm256_sub_pd(iz0,jz0);
405 dx10 = _mm256_sub_pd(ix1,jx0);
406 dy10 = _mm256_sub_pd(iy1,jy0);
407 dz10 = _mm256_sub_pd(iz1,jz0);
408 dx20 = _mm256_sub_pd(ix2,jx0);
409 dy20 = _mm256_sub_pd(iy2,jy0);
410 dz20 = _mm256_sub_pd(iz2,jz0);
411 dx30 = _mm256_sub_pd(ix3,jx0);
412 dy30 = _mm256_sub_pd(iy3,jy0);
413 dz30 = _mm256_sub_pd(iz3,jz0);
415 /* Calculate squared distance and things based on it */
416 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
417 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
418 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
419 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
421 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
422 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
423 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
425 rinvsq00 = gmx_mm256_inv_pd(rsq00);
426 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
427 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
428 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
430 /* Load parameters for j particles */
431 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
432 charge+jnrC+0,charge+jnrD+0);
433 vdwjidx0A = 2*vdwtype[jnrA+0];
434 vdwjidx0B = 2*vdwtype[jnrB+0];
435 vdwjidx0C = 2*vdwtype[jnrC+0];
436 vdwjidx0D = 2*vdwtype[jnrD+0];
438 fjx0 = _mm256_setzero_pd();
439 fjy0 = _mm256_setzero_pd();
440 fjz0 = _mm256_setzero_pd();
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* Compute parameters for interactions between i and j atoms */
447 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
448 vdwioffsetptr0+vdwjidx0B,
449 vdwioffsetptr0+vdwjidx0C,
450 vdwioffsetptr0+vdwjidx0D,
453 /* LENNARD-JONES DISPERSION/REPULSION */
455 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
456 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
457 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
458 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
459 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
463 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
467 fscal = _mm256_andnot_pd(dummy_mask,fscal);
469 /* Calculate temporary vectorial force */
470 tx = _mm256_mul_pd(fscal,dx00);
471 ty = _mm256_mul_pd(fscal,dy00);
472 tz = _mm256_mul_pd(fscal,dz00);
474 /* Update vectorial force */
475 fix0 = _mm256_add_pd(fix0,tx);
476 fiy0 = _mm256_add_pd(fiy0,ty);
477 fiz0 = _mm256_add_pd(fiz0,tz);
479 fjx0 = _mm256_add_pd(fjx0,tx);
480 fjy0 = _mm256_add_pd(fjy0,ty);
481 fjz0 = _mm256_add_pd(fjz0,tz);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 /* Compute parameters for interactions between i and j atoms */
488 qq10 = _mm256_mul_pd(iq1,jq0);
490 /* COULOMB ELECTROSTATICS */
491 velec = _mm256_mul_pd(qq10,rinv10);
492 felec = _mm256_mul_pd(velec,rinvsq10);
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velec = _mm256_andnot_pd(dummy_mask,velec);
496 velecsum = _mm256_add_pd(velecsum,velec);
500 fscal = _mm256_andnot_pd(dummy_mask,fscal);
502 /* Calculate temporary vectorial force */
503 tx = _mm256_mul_pd(fscal,dx10);
504 ty = _mm256_mul_pd(fscal,dy10);
505 tz = _mm256_mul_pd(fscal,dz10);
507 /* Update vectorial force */
508 fix1 = _mm256_add_pd(fix1,tx);
509 fiy1 = _mm256_add_pd(fiy1,ty);
510 fiz1 = _mm256_add_pd(fiz1,tz);
512 fjx0 = _mm256_add_pd(fjx0,tx);
513 fjy0 = _mm256_add_pd(fjy0,ty);
514 fjz0 = _mm256_add_pd(fjz0,tz);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* Compute parameters for interactions between i and j atoms */
521 qq20 = _mm256_mul_pd(iq2,jq0);
523 /* COULOMB ELECTROSTATICS */
524 velec = _mm256_mul_pd(qq20,rinv20);
525 felec = _mm256_mul_pd(velec,rinvsq20);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velec = _mm256_andnot_pd(dummy_mask,velec);
529 velecsum = _mm256_add_pd(velecsum,velec);
533 fscal = _mm256_andnot_pd(dummy_mask,fscal);
535 /* Calculate temporary vectorial force */
536 tx = _mm256_mul_pd(fscal,dx20);
537 ty = _mm256_mul_pd(fscal,dy20);
538 tz = _mm256_mul_pd(fscal,dz20);
540 /* Update vectorial force */
541 fix2 = _mm256_add_pd(fix2,tx);
542 fiy2 = _mm256_add_pd(fiy2,ty);
543 fiz2 = _mm256_add_pd(fiz2,tz);
545 fjx0 = _mm256_add_pd(fjx0,tx);
546 fjy0 = _mm256_add_pd(fjy0,ty);
547 fjz0 = _mm256_add_pd(fjz0,tz);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 /* Compute parameters for interactions between i and j atoms */
554 qq30 = _mm256_mul_pd(iq3,jq0);
556 /* COULOMB ELECTROSTATICS */
557 velec = _mm256_mul_pd(qq30,rinv30);
558 felec = _mm256_mul_pd(velec,rinvsq30);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm256_andnot_pd(dummy_mask,velec);
562 velecsum = _mm256_add_pd(velecsum,velec);
566 fscal = _mm256_andnot_pd(dummy_mask,fscal);
568 /* Calculate temporary vectorial force */
569 tx = _mm256_mul_pd(fscal,dx30);
570 ty = _mm256_mul_pd(fscal,dy30);
571 tz = _mm256_mul_pd(fscal,dz30);
573 /* Update vectorial force */
574 fix3 = _mm256_add_pd(fix3,tx);
575 fiy3 = _mm256_add_pd(fiy3,ty);
576 fiz3 = _mm256_add_pd(fiz3,tz);
578 fjx0 = _mm256_add_pd(fjx0,tx);
579 fjy0 = _mm256_add_pd(fjy0,ty);
580 fjz0 = _mm256_add_pd(fjz0,tz);
582 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
583 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
584 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
585 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
587 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
589 /* Inner loop uses 116 flops */
592 /* End of innermost loop */
594 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
595 f+i_coord_offset,fshift+i_shift_offset);
598 /* Update potential energies */
599 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
600 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
602 /* Increment number of inner iterations */
603 inneriter += j_index_end - j_index_start;
605 /* Outer loop uses 26 flops */
608 /* Increment number of outer iterations */
611 /* Update outer/inner flops */
613 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*116);
616 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_avx_256_double
617 * Electrostatics interaction: Coulomb
618 * VdW interaction: LennardJones
619 * Geometry: Water4-Particle
620 * Calculate force/pot: Force
623 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_avx_256_double
624 (t_nblist * gmx_restrict nlist,
625 rvec * gmx_restrict xx,
626 rvec * gmx_restrict ff,
627 t_forcerec * gmx_restrict fr,
628 t_mdatoms * gmx_restrict mdatoms,
629 nb_kernel_data_t * gmx_restrict kernel_data,
630 t_nrnb * gmx_restrict nrnb)
632 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
633 * just 0 for non-waters.
634 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
635 * jnr indices corresponding to data put in the four positions in the SIMD register.
637 int i_shift_offset,i_coord_offset,outeriter,inneriter;
638 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
639 int jnrA,jnrB,jnrC,jnrD;
640 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
641 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
642 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
643 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
645 real *shiftvec,*fshift,*x,*f;
646 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
648 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
649 real * vdwioffsetptr0;
650 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
651 real * vdwioffsetptr1;
652 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
653 real * vdwioffsetptr2;
654 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
655 real * vdwioffsetptr3;
656 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
657 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
658 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
659 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
660 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
661 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
662 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
663 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
666 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
669 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
670 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
671 __m256d dummy_mask,cutoff_mask;
672 __m128 tmpmask0,tmpmask1;
673 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
674 __m256d one = _mm256_set1_pd(1.0);
675 __m256d two = _mm256_set1_pd(2.0);
681 jindex = nlist->jindex;
683 shiftidx = nlist->shift;
685 shiftvec = fr->shift_vec[0];
686 fshift = fr->fshift[0];
687 facel = _mm256_set1_pd(fr->epsfac);
688 charge = mdatoms->chargeA;
689 nvdwtype = fr->ntype;
691 vdwtype = mdatoms->typeA;
693 /* Setup water-specific parameters */
694 inr = nlist->iinr[0];
695 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
696 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
697 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
698 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
700 /* Avoid stupid compiler warnings */
701 jnrA = jnrB = jnrC = jnrD = 0;
710 for(iidx=0;iidx<4*DIM;iidx++)
715 /* Start outer loop over neighborlists */
716 for(iidx=0; iidx<nri; iidx++)
718 /* Load shift vector for this list */
719 i_shift_offset = DIM*shiftidx[iidx];
721 /* Load limits for loop over neighbors */
722 j_index_start = jindex[iidx];
723 j_index_end = jindex[iidx+1];
725 /* Get outer coordinate index */
727 i_coord_offset = DIM*inr;
729 /* Load i particle coords and add shift vector */
730 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
731 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
733 fix0 = _mm256_setzero_pd();
734 fiy0 = _mm256_setzero_pd();
735 fiz0 = _mm256_setzero_pd();
736 fix1 = _mm256_setzero_pd();
737 fiy1 = _mm256_setzero_pd();
738 fiz1 = _mm256_setzero_pd();
739 fix2 = _mm256_setzero_pd();
740 fiy2 = _mm256_setzero_pd();
741 fiz2 = _mm256_setzero_pd();
742 fix3 = _mm256_setzero_pd();
743 fiy3 = _mm256_setzero_pd();
744 fiz3 = _mm256_setzero_pd();
746 /* Start inner kernel loop */
747 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
750 /* Get j neighbor index, and coordinate index */
755 j_coord_offsetA = DIM*jnrA;
756 j_coord_offsetB = DIM*jnrB;
757 j_coord_offsetC = DIM*jnrC;
758 j_coord_offsetD = DIM*jnrD;
760 /* load j atom coordinates */
761 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
762 x+j_coord_offsetC,x+j_coord_offsetD,
765 /* Calculate displacement vector */
766 dx00 = _mm256_sub_pd(ix0,jx0);
767 dy00 = _mm256_sub_pd(iy0,jy0);
768 dz00 = _mm256_sub_pd(iz0,jz0);
769 dx10 = _mm256_sub_pd(ix1,jx0);
770 dy10 = _mm256_sub_pd(iy1,jy0);
771 dz10 = _mm256_sub_pd(iz1,jz0);
772 dx20 = _mm256_sub_pd(ix2,jx0);
773 dy20 = _mm256_sub_pd(iy2,jy0);
774 dz20 = _mm256_sub_pd(iz2,jz0);
775 dx30 = _mm256_sub_pd(ix3,jx0);
776 dy30 = _mm256_sub_pd(iy3,jy0);
777 dz30 = _mm256_sub_pd(iz3,jz0);
779 /* Calculate squared distance and things based on it */
780 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
781 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
782 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
783 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
785 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
786 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
787 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
789 rinvsq00 = gmx_mm256_inv_pd(rsq00);
790 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
791 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
792 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
794 /* Load parameters for j particles */
795 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
796 charge+jnrC+0,charge+jnrD+0);
797 vdwjidx0A = 2*vdwtype[jnrA+0];
798 vdwjidx0B = 2*vdwtype[jnrB+0];
799 vdwjidx0C = 2*vdwtype[jnrC+0];
800 vdwjidx0D = 2*vdwtype[jnrD+0];
802 fjx0 = _mm256_setzero_pd();
803 fjy0 = _mm256_setzero_pd();
804 fjz0 = _mm256_setzero_pd();
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 /* Compute parameters for interactions between i and j atoms */
811 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
812 vdwioffsetptr0+vdwjidx0B,
813 vdwioffsetptr0+vdwjidx0C,
814 vdwioffsetptr0+vdwjidx0D,
817 /* LENNARD-JONES DISPERSION/REPULSION */
819 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
820 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
824 /* Calculate temporary vectorial force */
825 tx = _mm256_mul_pd(fscal,dx00);
826 ty = _mm256_mul_pd(fscal,dy00);
827 tz = _mm256_mul_pd(fscal,dz00);
829 /* Update vectorial force */
830 fix0 = _mm256_add_pd(fix0,tx);
831 fiy0 = _mm256_add_pd(fiy0,ty);
832 fiz0 = _mm256_add_pd(fiz0,tz);
834 fjx0 = _mm256_add_pd(fjx0,tx);
835 fjy0 = _mm256_add_pd(fjy0,ty);
836 fjz0 = _mm256_add_pd(fjz0,tz);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 /* Compute parameters for interactions between i and j atoms */
843 qq10 = _mm256_mul_pd(iq1,jq0);
845 /* COULOMB ELECTROSTATICS */
846 velec = _mm256_mul_pd(qq10,rinv10);
847 felec = _mm256_mul_pd(velec,rinvsq10);
851 /* Calculate temporary vectorial force */
852 tx = _mm256_mul_pd(fscal,dx10);
853 ty = _mm256_mul_pd(fscal,dy10);
854 tz = _mm256_mul_pd(fscal,dz10);
856 /* Update vectorial force */
857 fix1 = _mm256_add_pd(fix1,tx);
858 fiy1 = _mm256_add_pd(fiy1,ty);
859 fiz1 = _mm256_add_pd(fiz1,tz);
861 fjx0 = _mm256_add_pd(fjx0,tx);
862 fjy0 = _mm256_add_pd(fjy0,ty);
863 fjz0 = _mm256_add_pd(fjz0,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 /* Compute parameters for interactions between i and j atoms */
870 qq20 = _mm256_mul_pd(iq2,jq0);
872 /* COULOMB ELECTROSTATICS */
873 velec = _mm256_mul_pd(qq20,rinv20);
874 felec = _mm256_mul_pd(velec,rinvsq20);
878 /* Calculate temporary vectorial force */
879 tx = _mm256_mul_pd(fscal,dx20);
880 ty = _mm256_mul_pd(fscal,dy20);
881 tz = _mm256_mul_pd(fscal,dz20);
883 /* Update vectorial force */
884 fix2 = _mm256_add_pd(fix2,tx);
885 fiy2 = _mm256_add_pd(fiy2,ty);
886 fiz2 = _mm256_add_pd(fiz2,tz);
888 fjx0 = _mm256_add_pd(fjx0,tx);
889 fjy0 = _mm256_add_pd(fjy0,ty);
890 fjz0 = _mm256_add_pd(fjz0,tz);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 /* Compute parameters for interactions between i and j atoms */
897 qq30 = _mm256_mul_pd(iq3,jq0);
899 /* COULOMB ELECTROSTATICS */
900 velec = _mm256_mul_pd(qq30,rinv30);
901 felec = _mm256_mul_pd(velec,rinvsq30);
905 /* Calculate temporary vectorial force */
906 tx = _mm256_mul_pd(fscal,dx30);
907 ty = _mm256_mul_pd(fscal,dy30);
908 tz = _mm256_mul_pd(fscal,dz30);
910 /* Update vectorial force */
911 fix3 = _mm256_add_pd(fix3,tx);
912 fiy3 = _mm256_add_pd(fiy3,ty);
913 fiz3 = _mm256_add_pd(fiz3,tz);
915 fjx0 = _mm256_add_pd(fjx0,tx);
916 fjy0 = _mm256_add_pd(fjy0,ty);
917 fjz0 = _mm256_add_pd(fjz0,tz);
919 fjptrA = f+j_coord_offsetA;
920 fjptrB = f+j_coord_offsetB;
921 fjptrC = f+j_coord_offsetC;
922 fjptrD = f+j_coord_offsetD;
924 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
926 /* Inner loop uses 108 flops */
932 /* Get j neighbor index, and coordinate index */
933 jnrlistA = jjnr[jidx];
934 jnrlistB = jjnr[jidx+1];
935 jnrlistC = jjnr[jidx+2];
936 jnrlistD = jjnr[jidx+3];
937 /* Sign of each element will be negative for non-real atoms.
938 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
939 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
941 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
943 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
944 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
945 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
947 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
948 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
949 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
950 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
951 j_coord_offsetA = DIM*jnrA;
952 j_coord_offsetB = DIM*jnrB;
953 j_coord_offsetC = DIM*jnrC;
954 j_coord_offsetD = DIM*jnrD;
956 /* load j atom coordinates */
957 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
958 x+j_coord_offsetC,x+j_coord_offsetD,
961 /* Calculate displacement vector */
962 dx00 = _mm256_sub_pd(ix0,jx0);
963 dy00 = _mm256_sub_pd(iy0,jy0);
964 dz00 = _mm256_sub_pd(iz0,jz0);
965 dx10 = _mm256_sub_pd(ix1,jx0);
966 dy10 = _mm256_sub_pd(iy1,jy0);
967 dz10 = _mm256_sub_pd(iz1,jz0);
968 dx20 = _mm256_sub_pd(ix2,jx0);
969 dy20 = _mm256_sub_pd(iy2,jy0);
970 dz20 = _mm256_sub_pd(iz2,jz0);
971 dx30 = _mm256_sub_pd(ix3,jx0);
972 dy30 = _mm256_sub_pd(iy3,jy0);
973 dz30 = _mm256_sub_pd(iz3,jz0);
975 /* Calculate squared distance and things based on it */
976 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
977 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
978 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
979 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
981 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
982 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
983 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
985 rinvsq00 = gmx_mm256_inv_pd(rsq00);
986 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
987 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
988 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
990 /* Load parameters for j particles */
991 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
992 charge+jnrC+0,charge+jnrD+0);
993 vdwjidx0A = 2*vdwtype[jnrA+0];
994 vdwjidx0B = 2*vdwtype[jnrB+0];
995 vdwjidx0C = 2*vdwtype[jnrC+0];
996 vdwjidx0D = 2*vdwtype[jnrD+0];
998 fjx0 = _mm256_setzero_pd();
999 fjy0 = _mm256_setzero_pd();
1000 fjz0 = _mm256_setzero_pd();
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 /* Compute parameters for interactions between i and j atoms */
1007 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1008 vdwioffsetptr0+vdwjidx0B,
1009 vdwioffsetptr0+vdwjidx0C,
1010 vdwioffsetptr0+vdwjidx0D,
1013 /* LENNARD-JONES DISPERSION/REPULSION */
1015 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1016 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1020 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1022 /* Calculate temporary vectorial force */
1023 tx = _mm256_mul_pd(fscal,dx00);
1024 ty = _mm256_mul_pd(fscal,dy00);
1025 tz = _mm256_mul_pd(fscal,dz00);
1027 /* Update vectorial force */
1028 fix0 = _mm256_add_pd(fix0,tx);
1029 fiy0 = _mm256_add_pd(fiy0,ty);
1030 fiz0 = _mm256_add_pd(fiz0,tz);
1032 fjx0 = _mm256_add_pd(fjx0,tx);
1033 fjy0 = _mm256_add_pd(fjy0,ty);
1034 fjz0 = _mm256_add_pd(fjz0,tz);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 /* Compute parameters for interactions between i and j atoms */
1041 qq10 = _mm256_mul_pd(iq1,jq0);
1043 /* COULOMB ELECTROSTATICS */
1044 velec = _mm256_mul_pd(qq10,rinv10);
1045 felec = _mm256_mul_pd(velec,rinvsq10);
1049 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1051 /* Calculate temporary vectorial force */
1052 tx = _mm256_mul_pd(fscal,dx10);
1053 ty = _mm256_mul_pd(fscal,dy10);
1054 tz = _mm256_mul_pd(fscal,dz10);
1056 /* Update vectorial force */
1057 fix1 = _mm256_add_pd(fix1,tx);
1058 fiy1 = _mm256_add_pd(fiy1,ty);
1059 fiz1 = _mm256_add_pd(fiz1,tz);
1061 fjx0 = _mm256_add_pd(fjx0,tx);
1062 fjy0 = _mm256_add_pd(fjy0,ty);
1063 fjz0 = _mm256_add_pd(fjz0,tz);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 /* Compute parameters for interactions between i and j atoms */
1070 qq20 = _mm256_mul_pd(iq2,jq0);
1072 /* COULOMB ELECTROSTATICS */
1073 velec = _mm256_mul_pd(qq20,rinv20);
1074 felec = _mm256_mul_pd(velec,rinvsq20);
1078 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1080 /* Calculate temporary vectorial force */
1081 tx = _mm256_mul_pd(fscal,dx20);
1082 ty = _mm256_mul_pd(fscal,dy20);
1083 tz = _mm256_mul_pd(fscal,dz20);
1085 /* Update vectorial force */
1086 fix2 = _mm256_add_pd(fix2,tx);
1087 fiy2 = _mm256_add_pd(fiy2,ty);
1088 fiz2 = _mm256_add_pd(fiz2,tz);
1090 fjx0 = _mm256_add_pd(fjx0,tx);
1091 fjy0 = _mm256_add_pd(fjy0,ty);
1092 fjz0 = _mm256_add_pd(fjz0,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 /* Compute parameters for interactions between i and j atoms */
1099 qq30 = _mm256_mul_pd(iq3,jq0);
1101 /* COULOMB ELECTROSTATICS */
1102 velec = _mm256_mul_pd(qq30,rinv30);
1103 felec = _mm256_mul_pd(velec,rinvsq30);
1107 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1109 /* Calculate temporary vectorial force */
1110 tx = _mm256_mul_pd(fscal,dx30);
1111 ty = _mm256_mul_pd(fscal,dy30);
1112 tz = _mm256_mul_pd(fscal,dz30);
1114 /* Update vectorial force */
1115 fix3 = _mm256_add_pd(fix3,tx);
1116 fiy3 = _mm256_add_pd(fiy3,ty);
1117 fiz3 = _mm256_add_pd(fiz3,tz);
1119 fjx0 = _mm256_add_pd(fjx0,tx);
1120 fjy0 = _mm256_add_pd(fjy0,ty);
1121 fjz0 = _mm256_add_pd(fjz0,tz);
1123 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1124 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1125 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1126 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1128 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1130 /* Inner loop uses 108 flops */
1133 /* End of innermost loop */
1135 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1136 f+i_coord_offset,fshift+i_shift_offset);
1138 /* Increment number of inner iterations */
1139 inneriter += j_index_end - j_index_start;
1141 /* Outer loop uses 24 flops */
1144 /* Increment number of outer iterations */
1147 /* Update outer/inner flops */
1149 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*108);