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_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: None
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_VdwLJ_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
76 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
79 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
80 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
81 __m256d dummy_mask,cutoff_mask;
82 __m128 tmpmask0,tmpmask1;
83 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
84 __m256d one = _mm256_set1_pd(1.0);
85 __m256d two = _mm256_set1_pd(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
99 vdwtype = mdatoms->typeA;
101 /* Avoid stupid compiler warnings */
102 jnrA = jnrB = jnrC = jnrD = 0;
111 for(iidx=0;iidx<4*DIM;iidx++)
116 /* Start outer loop over neighborlists */
117 for(iidx=0; iidx<nri; iidx++)
119 /* Load shift vector for this list */
120 i_shift_offset = DIM*shiftidx[iidx];
122 /* Load limits for loop over neighbors */
123 j_index_start = jindex[iidx];
124 j_index_end = jindex[iidx+1];
126 /* Get outer coordinate index */
128 i_coord_offset = DIM*inr;
130 /* Load i particle coords and add shift vector */
131 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
133 fix0 = _mm256_setzero_pd();
134 fiy0 = _mm256_setzero_pd();
135 fiz0 = _mm256_setzero_pd();
137 /* Load parameters for i particles */
138 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
140 /* Reset potential sums */
141 vvdwsum = _mm256_setzero_pd();
143 /* Start inner kernel loop */
144 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
147 /* Get j neighbor index, and coordinate index */
152 j_coord_offsetA = DIM*jnrA;
153 j_coord_offsetB = DIM*jnrB;
154 j_coord_offsetC = DIM*jnrC;
155 j_coord_offsetD = DIM*jnrD;
157 /* load j atom coordinates */
158 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
159 x+j_coord_offsetC,x+j_coord_offsetD,
162 /* Calculate displacement vector */
163 dx00 = _mm256_sub_pd(ix0,jx0);
164 dy00 = _mm256_sub_pd(iy0,jy0);
165 dz00 = _mm256_sub_pd(iz0,jz0);
167 /* Calculate squared distance and things based on it */
168 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
170 rinvsq00 = gmx_mm256_inv_pd(rsq00);
172 /* Load parameters for j particles */
173 vdwjidx0A = 2*vdwtype[jnrA+0];
174 vdwjidx0B = 2*vdwtype[jnrB+0];
175 vdwjidx0C = 2*vdwtype[jnrC+0];
176 vdwjidx0D = 2*vdwtype[jnrD+0];
178 /**************************
179 * CALCULATE INTERACTIONS *
180 **************************/
182 /* Compute parameters for interactions between i and j atoms */
183 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
184 vdwioffsetptr0+vdwjidx0B,
185 vdwioffsetptr0+vdwjidx0C,
186 vdwioffsetptr0+vdwjidx0D,
189 /* LENNARD-JONES DISPERSION/REPULSION */
191 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
192 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
193 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
194 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
195 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
197 /* Update potential sum for this i atom from the interaction with this j atom. */
198 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
202 /* Calculate temporary vectorial force */
203 tx = _mm256_mul_pd(fscal,dx00);
204 ty = _mm256_mul_pd(fscal,dy00);
205 tz = _mm256_mul_pd(fscal,dz00);
207 /* Update vectorial force */
208 fix0 = _mm256_add_pd(fix0,tx);
209 fiy0 = _mm256_add_pd(fiy0,ty);
210 fiz0 = _mm256_add_pd(fiz0,tz);
212 fjptrA = f+j_coord_offsetA;
213 fjptrB = f+j_coord_offsetB;
214 fjptrC = f+j_coord_offsetC;
215 fjptrD = f+j_coord_offsetD;
216 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
218 /* Inner loop uses 32 flops */
224 /* Get j neighbor index, and coordinate index */
225 jnrlistA = jjnr[jidx];
226 jnrlistB = jjnr[jidx+1];
227 jnrlistC = jjnr[jidx+2];
228 jnrlistD = jjnr[jidx+3];
229 /* Sign of each element will be negative for non-real atoms.
230 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
231 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
233 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
235 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
236 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
237 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
239 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
240 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
241 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
242 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
243 j_coord_offsetA = DIM*jnrA;
244 j_coord_offsetB = DIM*jnrB;
245 j_coord_offsetC = DIM*jnrC;
246 j_coord_offsetD = DIM*jnrD;
248 /* load j atom coordinates */
249 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
250 x+j_coord_offsetC,x+j_coord_offsetD,
253 /* Calculate displacement vector */
254 dx00 = _mm256_sub_pd(ix0,jx0);
255 dy00 = _mm256_sub_pd(iy0,jy0);
256 dz00 = _mm256_sub_pd(iz0,jz0);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
261 rinvsq00 = gmx_mm256_inv_pd(rsq00);
263 /* Load parameters for j particles */
264 vdwjidx0A = 2*vdwtype[jnrA+0];
265 vdwjidx0B = 2*vdwtype[jnrB+0];
266 vdwjidx0C = 2*vdwtype[jnrC+0];
267 vdwjidx0D = 2*vdwtype[jnrD+0];
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 /* Compute parameters for interactions between i and j atoms */
274 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
275 vdwioffsetptr0+vdwjidx0B,
276 vdwioffsetptr0+vdwjidx0C,
277 vdwioffsetptr0+vdwjidx0D,
280 /* LENNARD-JONES DISPERSION/REPULSION */
282 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
283 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
284 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
285 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
286 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
290 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
294 fscal = _mm256_andnot_pd(dummy_mask,fscal);
296 /* Calculate temporary vectorial force */
297 tx = _mm256_mul_pd(fscal,dx00);
298 ty = _mm256_mul_pd(fscal,dy00);
299 tz = _mm256_mul_pd(fscal,dz00);
301 /* Update vectorial force */
302 fix0 = _mm256_add_pd(fix0,tx);
303 fiy0 = _mm256_add_pd(fiy0,ty);
304 fiz0 = _mm256_add_pd(fiz0,tz);
306 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
307 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
308 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
309 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
310 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
312 /* Inner loop uses 32 flops */
315 /* End of innermost loop */
317 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
318 f+i_coord_offset,fshift+i_shift_offset);
321 /* Update potential energies */
322 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
324 /* Increment number of inner iterations */
325 inneriter += j_index_end - j_index_start;
327 /* Outer loop uses 7 flops */
330 /* Increment number of outer iterations */
333 /* Update outer/inner flops */
335 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*32);
338 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_double
339 * Electrostatics interaction: None
340 * VdW interaction: LennardJones
341 * Geometry: Particle-Particle
342 * Calculate force/pot: Force
345 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_double
346 (t_nblist * gmx_restrict nlist,
347 rvec * gmx_restrict xx,
348 rvec * gmx_restrict ff,
349 t_forcerec * gmx_restrict fr,
350 t_mdatoms * gmx_restrict mdatoms,
351 nb_kernel_data_t * gmx_restrict kernel_data,
352 t_nrnb * gmx_restrict nrnb)
354 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
355 * just 0 for non-waters.
356 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
357 * jnr indices corresponding to data put in the four positions in the SIMD register.
359 int i_shift_offset,i_coord_offset,outeriter,inneriter;
360 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
361 int jnrA,jnrB,jnrC,jnrD;
362 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
363 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
364 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
365 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
367 real *shiftvec,*fshift,*x,*f;
368 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
370 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
371 real * vdwioffsetptr0;
372 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
373 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
374 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
375 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
377 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
380 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
381 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
382 __m256d dummy_mask,cutoff_mask;
383 __m128 tmpmask0,tmpmask1;
384 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
385 __m256d one = _mm256_set1_pd(1.0);
386 __m256d two = _mm256_set1_pd(2.0);
392 jindex = nlist->jindex;
394 shiftidx = nlist->shift;
396 shiftvec = fr->shift_vec[0];
397 fshift = fr->fshift[0];
398 nvdwtype = fr->ntype;
400 vdwtype = mdatoms->typeA;
402 /* Avoid stupid compiler warnings */
403 jnrA = jnrB = jnrC = jnrD = 0;
412 for(iidx=0;iidx<4*DIM;iidx++)
417 /* Start outer loop over neighborlists */
418 for(iidx=0; iidx<nri; iidx++)
420 /* Load shift vector for this list */
421 i_shift_offset = DIM*shiftidx[iidx];
423 /* Load limits for loop over neighbors */
424 j_index_start = jindex[iidx];
425 j_index_end = jindex[iidx+1];
427 /* Get outer coordinate index */
429 i_coord_offset = DIM*inr;
431 /* Load i particle coords and add shift vector */
432 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
434 fix0 = _mm256_setzero_pd();
435 fiy0 = _mm256_setzero_pd();
436 fiz0 = _mm256_setzero_pd();
438 /* Load parameters for i particles */
439 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
441 /* Start inner kernel loop */
442 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
445 /* Get j neighbor index, and coordinate index */
450 j_coord_offsetA = DIM*jnrA;
451 j_coord_offsetB = DIM*jnrB;
452 j_coord_offsetC = DIM*jnrC;
453 j_coord_offsetD = DIM*jnrD;
455 /* load j atom coordinates */
456 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
457 x+j_coord_offsetC,x+j_coord_offsetD,
460 /* Calculate displacement vector */
461 dx00 = _mm256_sub_pd(ix0,jx0);
462 dy00 = _mm256_sub_pd(iy0,jy0);
463 dz00 = _mm256_sub_pd(iz0,jz0);
465 /* Calculate squared distance and things based on it */
466 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
468 rinvsq00 = gmx_mm256_inv_pd(rsq00);
470 /* Load parameters for j particles */
471 vdwjidx0A = 2*vdwtype[jnrA+0];
472 vdwjidx0B = 2*vdwtype[jnrB+0];
473 vdwjidx0C = 2*vdwtype[jnrC+0];
474 vdwjidx0D = 2*vdwtype[jnrD+0];
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 /* Compute parameters for interactions between i and j atoms */
481 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
482 vdwioffsetptr0+vdwjidx0B,
483 vdwioffsetptr0+vdwjidx0C,
484 vdwioffsetptr0+vdwjidx0D,
487 /* LENNARD-JONES DISPERSION/REPULSION */
489 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
490 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
494 /* Calculate temporary vectorial force */
495 tx = _mm256_mul_pd(fscal,dx00);
496 ty = _mm256_mul_pd(fscal,dy00);
497 tz = _mm256_mul_pd(fscal,dz00);
499 /* Update vectorial force */
500 fix0 = _mm256_add_pd(fix0,tx);
501 fiy0 = _mm256_add_pd(fiy0,ty);
502 fiz0 = _mm256_add_pd(fiz0,tz);
504 fjptrA = f+j_coord_offsetA;
505 fjptrB = f+j_coord_offsetB;
506 fjptrC = f+j_coord_offsetC;
507 fjptrD = f+j_coord_offsetD;
508 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
510 /* Inner loop uses 27 flops */
516 /* Get j neighbor index, and coordinate index */
517 jnrlistA = jjnr[jidx];
518 jnrlistB = jjnr[jidx+1];
519 jnrlistC = jjnr[jidx+2];
520 jnrlistD = jjnr[jidx+3];
521 /* Sign of each element will be negative for non-real atoms.
522 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
523 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
525 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
527 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
528 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
529 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
531 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
532 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
533 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
534 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
535 j_coord_offsetA = DIM*jnrA;
536 j_coord_offsetB = DIM*jnrB;
537 j_coord_offsetC = DIM*jnrC;
538 j_coord_offsetD = DIM*jnrD;
540 /* load j atom coordinates */
541 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
542 x+j_coord_offsetC,x+j_coord_offsetD,
545 /* Calculate displacement vector */
546 dx00 = _mm256_sub_pd(ix0,jx0);
547 dy00 = _mm256_sub_pd(iy0,jy0);
548 dz00 = _mm256_sub_pd(iz0,jz0);
550 /* Calculate squared distance and things based on it */
551 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
553 rinvsq00 = gmx_mm256_inv_pd(rsq00);
555 /* Load parameters for j particles */
556 vdwjidx0A = 2*vdwtype[jnrA+0];
557 vdwjidx0B = 2*vdwtype[jnrB+0];
558 vdwjidx0C = 2*vdwtype[jnrC+0];
559 vdwjidx0D = 2*vdwtype[jnrD+0];
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 /* Compute parameters for interactions between i and j atoms */
566 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
567 vdwioffsetptr0+vdwjidx0B,
568 vdwioffsetptr0+vdwjidx0C,
569 vdwioffsetptr0+vdwjidx0D,
572 /* LENNARD-JONES DISPERSION/REPULSION */
574 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
575 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
579 fscal = _mm256_andnot_pd(dummy_mask,fscal);
581 /* Calculate temporary vectorial force */
582 tx = _mm256_mul_pd(fscal,dx00);
583 ty = _mm256_mul_pd(fscal,dy00);
584 tz = _mm256_mul_pd(fscal,dz00);
586 /* Update vectorial force */
587 fix0 = _mm256_add_pd(fix0,tx);
588 fiy0 = _mm256_add_pd(fiy0,ty);
589 fiz0 = _mm256_add_pd(fiz0,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;
595 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
597 /* Inner loop uses 27 flops */
600 /* End of innermost loop */
602 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
603 f+i_coord_offset,fshift+i_shift_offset);
605 /* Increment number of inner iterations */
606 inneriter += j_index_end - j_index_start;
608 /* Outer loop uses 6 flops */
611 /* Increment number of outer iterations */
614 /* Update outer/inner flops */
616 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*27);