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_VdwNone_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwNone_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;
75 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
77 __m256d dummy_mask,cutoff_mask;
78 __m128 tmpmask0,tmpmask1;
79 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
80 __m256d one = _mm256_set1_pd(1.0);
81 __m256d two = _mm256_set1_pd(2.0);
87 jindex = nlist->jindex;
89 shiftidx = nlist->shift;
91 shiftvec = fr->shift_vec[0];
92 fshift = fr->fshift[0];
93 facel = _mm256_set1_pd(fr->epsfac);
94 charge = mdatoms->chargeA;
95 krf = _mm256_set1_pd(fr->ic->k_rf);
96 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
97 crf = _mm256_set1_pd(fr->ic->c_rf);
99 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
100 rcutoff_scalar = fr->rcoulomb;
101 rcutoff = _mm256_set1_pd(rcutoff_scalar);
102 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
104 /* Avoid stupid compiler warnings */
105 jnrA = jnrB = jnrC = jnrD = 0;
114 for(iidx=0;iidx<4*DIM;iidx++)
119 /* Start outer loop over neighborlists */
120 for(iidx=0; iidx<nri; iidx++)
122 /* Load shift vector for this list */
123 i_shift_offset = DIM*shiftidx[iidx];
125 /* Load limits for loop over neighbors */
126 j_index_start = jindex[iidx];
127 j_index_end = jindex[iidx+1];
129 /* Get outer coordinate index */
131 i_coord_offset = DIM*inr;
133 /* Load i particle coords and add shift vector */
134 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
136 fix0 = _mm256_setzero_pd();
137 fiy0 = _mm256_setzero_pd();
138 fiz0 = _mm256_setzero_pd();
140 /* Load parameters for i particles */
141 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
143 /* Reset potential sums */
144 velecsum = _mm256_setzero_pd();
146 /* Start inner kernel loop */
147 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
150 /* Get j neighbor index, and coordinate index */
155 j_coord_offsetA = DIM*jnrA;
156 j_coord_offsetB = DIM*jnrB;
157 j_coord_offsetC = DIM*jnrC;
158 j_coord_offsetD = DIM*jnrD;
160 /* load j atom coordinates */
161 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
162 x+j_coord_offsetC,x+j_coord_offsetD,
165 /* Calculate displacement vector */
166 dx00 = _mm256_sub_pd(ix0,jx0);
167 dy00 = _mm256_sub_pd(iy0,jy0);
168 dz00 = _mm256_sub_pd(iz0,jz0);
170 /* Calculate squared distance and things based on it */
171 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
173 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
175 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
177 /* Load parameters for j particles */
178 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
179 charge+jnrC+0,charge+jnrD+0);
181 /**************************
182 * CALCULATE INTERACTIONS *
183 **************************/
185 if (gmx_mm256_any_lt(rsq00,rcutoff2))
188 /* Compute parameters for interactions between i and j atoms */
189 qq00 = _mm256_mul_pd(iq0,jq0);
191 /* REACTION-FIELD ELECTROSTATICS */
192 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
193 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
195 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
197 /* Update potential sum for this i atom from the interaction with this j atom. */
198 velec = _mm256_and_pd(velec,cutoff_mask);
199 velecsum = _mm256_add_pd(velecsum,velec);
203 fscal = _mm256_and_pd(fscal,cutoff_mask);
205 /* Calculate temporary vectorial force */
206 tx = _mm256_mul_pd(fscal,dx00);
207 ty = _mm256_mul_pd(fscal,dy00);
208 tz = _mm256_mul_pd(fscal,dz00);
210 /* Update vectorial force */
211 fix0 = _mm256_add_pd(fix0,tx);
212 fiy0 = _mm256_add_pd(fiy0,ty);
213 fiz0 = _mm256_add_pd(fiz0,tz);
215 fjptrA = f+j_coord_offsetA;
216 fjptrB = f+j_coord_offsetB;
217 fjptrC = f+j_coord_offsetC;
218 fjptrD = f+j_coord_offsetD;
219 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
223 /* Inner loop uses 36 flops */
229 /* Get j neighbor index, and coordinate index */
230 jnrlistA = jjnr[jidx];
231 jnrlistB = jjnr[jidx+1];
232 jnrlistC = jjnr[jidx+2];
233 jnrlistD = jjnr[jidx+3];
234 /* Sign of each element will be negative for non-real atoms.
235 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
236 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
238 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
240 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
241 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
242 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
244 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
245 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
246 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
247 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
248 j_coord_offsetA = DIM*jnrA;
249 j_coord_offsetB = DIM*jnrB;
250 j_coord_offsetC = DIM*jnrC;
251 j_coord_offsetD = DIM*jnrD;
253 /* load j atom coordinates */
254 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
255 x+j_coord_offsetC,x+j_coord_offsetD,
258 /* Calculate displacement vector */
259 dx00 = _mm256_sub_pd(ix0,jx0);
260 dy00 = _mm256_sub_pd(iy0,jy0);
261 dz00 = _mm256_sub_pd(iz0,jz0);
263 /* Calculate squared distance and things based on it */
264 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
266 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
268 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
270 /* Load parameters for j particles */
271 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
272 charge+jnrC+0,charge+jnrD+0);
274 /**************************
275 * CALCULATE INTERACTIONS *
276 **************************/
278 if (gmx_mm256_any_lt(rsq00,rcutoff2))
281 /* Compute parameters for interactions between i and j atoms */
282 qq00 = _mm256_mul_pd(iq0,jq0);
284 /* REACTION-FIELD ELECTROSTATICS */
285 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
286 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
288 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
290 /* Update potential sum for this i atom from the interaction with this j atom. */
291 velec = _mm256_and_pd(velec,cutoff_mask);
292 velec = _mm256_andnot_pd(dummy_mask,velec);
293 velecsum = _mm256_add_pd(velecsum,velec);
297 fscal = _mm256_and_pd(fscal,cutoff_mask);
299 fscal = _mm256_andnot_pd(dummy_mask,fscal);
301 /* Calculate temporary vectorial force */
302 tx = _mm256_mul_pd(fscal,dx00);
303 ty = _mm256_mul_pd(fscal,dy00);
304 tz = _mm256_mul_pd(fscal,dz00);
306 /* Update vectorial force */
307 fix0 = _mm256_add_pd(fix0,tx);
308 fiy0 = _mm256_add_pd(fiy0,ty);
309 fiz0 = _mm256_add_pd(fiz0,tz);
311 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
312 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
313 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
314 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
315 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
319 /* Inner loop uses 36 flops */
322 /* End of innermost loop */
324 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
325 f+i_coord_offset,fshift+i_shift_offset);
328 /* Update potential energies */
329 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
331 /* Increment number of inner iterations */
332 inneriter += j_index_end - j_index_start;
334 /* Outer loop uses 8 flops */
337 /* Increment number of outer iterations */
340 /* Update outer/inner flops */
342 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*36);
345 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_256_double
346 * Electrostatics interaction: ReactionField
347 * VdW interaction: None
348 * Geometry: Particle-Particle
349 * Calculate force/pot: Force
352 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_256_double
353 (t_nblist * gmx_restrict nlist,
354 rvec * gmx_restrict xx,
355 rvec * gmx_restrict ff,
356 t_forcerec * gmx_restrict fr,
357 t_mdatoms * gmx_restrict mdatoms,
358 nb_kernel_data_t * gmx_restrict kernel_data,
359 t_nrnb * gmx_restrict nrnb)
361 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
362 * just 0 for non-waters.
363 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
364 * jnr indices corresponding to data put in the four positions in the SIMD register.
366 int i_shift_offset,i_coord_offset,outeriter,inneriter;
367 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
368 int jnrA,jnrB,jnrC,jnrD;
369 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
370 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
371 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
372 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
374 real *shiftvec,*fshift,*x,*f;
375 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
377 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
378 real * vdwioffsetptr0;
379 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
380 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
381 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
382 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
383 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
385 __m256d dummy_mask,cutoff_mask;
386 __m128 tmpmask0,tmpmask1;
387 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
388 __m256d one = _mm256_set1_pd(1.0);
389 __m256d two = _mm256_set1_pd(2.0);
395 jindex = nlist->jindex;
397 shiftidx = nlist->shift;
399 shiftvec = fr->shift_vec[0];
400 fshift = fr->fshift[0];
401 facel = _mm256_set1_pd(fr->epsfac);
402 charge = mdatoms->chargeA;
403 krf = _mm256_set1_pd(fr->ic->k_rf);
404 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
405 crf = _mm256_set1_pd(fr->ic->c_rf);
407 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
408 rcutoff_scalar = fr->rcoulomb;
409 rcutoff = _mm256_set1_pd(rcutoff_scalar);
410 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
412 /* Avoid stupid compiler warnings */
413 jnrA = jnrB = jnrC = jnrD = 0;
422 for(iidx=0;iidx<4*DIM;iidx++)
427 /* Start outer loop over neighborlists */
428 for(iidx=0; iidx<nri; iidx++)
430 /* Load shift vector for this list */
431 i_shift_offset = DIM*shiftidx[iidx];
433 /* Load limits for loop over neighbors */
434 j_index_start = jindex[iidx];
435 j_index_end = jindex[iidx+1];
437 /* Get outer coordinate index */
439 i_coord_offset = DIM*inr;
441 /* Load i particle coords and add shift vector */
442 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
444 fix0 = _mm256_setzero_pd();
445 fiy0 = _mm256_setzero_pd();
446 fiz0 = _mm256_setzero_pd();
448 /* Load parameters for i particles */
449 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
451 /* Start inner kernel loop */
452 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
455 /* Get j neighbor index, and coordinate index */
460 j_coord_offsetA = DIM*jnrA;
461 j_coord_offsetB = DIM*jnrB;
462 j_coord_offsetC = DIM*jnrC;
463 j_coord_offsetD = DIM*jnrD;
465 /* load j atom coordinates */
466 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
467 x+j_coord_offsetC,x+j_coord_offsetD,
470 /* Calculate displacement vector */
471 dx00 = _mm256_sub_pd(ix0,jx0);
472 dy00 = _mm256_sub_pd(iy0,jy0);
473 dz00 = _mm256_sub_pd(iz0,jz0);
475 /* Calculate squared distance and things based on it */
476 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
478 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
480 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
482 /* Load parameters for j particles */
483 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
484 charge+jnrC+0,charge+jnrD+0);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 if (gmx_mm256_any_lt(rsq00,rcutoff2))
493 /* Compute parameters for interactions between i and j atoms */
494 qq00 = _mm256_mul_pd(iq0,jq0);
496 /* REACTION-FIELD ELECTROSTATICS */
497 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
499 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
503 fscal = _mm256_and_pd(fscal,cutoff_mask);
505 /* Calculate temporary vectorial force */
506 tx = _mm256_mul_pd(fscal,dx00);
507 ty = _mm256_mul_pd(fscal,dy00);
508 tz = _mm256_mul_pd(fscal,dz00);
510 /* Update vectorial force */
511 fix0 = _mm256_add_pd(fix0,tx);
512 fiy0 = _mm256_add_pd(fiy0,ty);
513 fiz0 = _mm256_add_pd(fiz0,tz);
515 fjptrA = f+j_coord_offsetA;
516 fjptrB = f+j_coord_offsetB;
517 fjptrC = f+j_coord_offsetC;
518 fjptrD = f+j_coord_offsetD;
519 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
523 /* Inner loop uses 30 flops */
529 /* Get j neighbor index, and coordinate index */
530 jnrlistA = jjnr[jidx];
531 jnrlistB = jjnr[jidx+1];
532 jnrlistC = jjnr[jidx+2];
533 jnrlistD = jjnr[jidx+3];
534 /* Sign of each element will be negative for non-real atoms.
535 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
536 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
538 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
540 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
541 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
542 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
544 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
545 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
546 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
547 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
548 j_coord_offsetA = DIM*jnrA;
549 j_coord_offsetB = DIM*jnrB;
550 j_coord_offsetC = DIM*jnrC;
551 j_coord_offsetD = DIM*jnrD;
553 /* load j atom coordinates */
554 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
555 x+j_coord_offsetC,x+j_coord_offsetD,
558 /* Calculate displacement vector */
559 dx00 = _mm256_sub_pd(ix0,jx0);
560 dy00 = _mm256_sub_pd(iy0,jy0);
561 dz00 = _mm256_sub_pd(iz0,jz0);
563 /* Calculate squared distance and things based on it */
564 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
566 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
568 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
570 /* Load parameters for j particles */
571 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
572 charge+jnrC+0,charge+jnrD+0);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 if (gmx_mm256_any_lt(rsq00,rcutoff2))
581 /* Compute parameters for interactions between i and j atoms */
582 qq00 = _mm256_mul_pd(iq0,jq0);
584 /* REACTION-FIELD ELECTROSTATICS */
585 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
587 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
591 fscal = _mm256_and_pd(fscal,cutoff_mask);
593 fscal = _mm256_andnot_pd(dummy_mask,fscal);
595 /* Calculate temporary vectorial force */
596 tx = _mm256_mul_pd(fscal,dx00);
597 ty = _mm256_mul_pd(fscal,dy00);
598 tz = _mm256_mul_pd(fscal,dz00);
600 /* Update vectorial force */
601 fix0 = _mm256_add_pd(fix0,tx);
602 fiy0 = _mm256_add_pd(fiy0,ty);
603 fiz0 = _mm256_add_pd(fiz0,tz);
605 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
606 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
607 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
608 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
609 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
613 /* Inner loop uses 30 flops */
616 /* End of innermost loop */
618 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
619 f+i_coord_offset,fshift+i_shift_offset);
621 /* Increment number of inner iterations */
622 inneriter += j_index_end - j_index_start;
624 /* Outer loop uses 7 flops */
627 /* Increment number of outer iterations */
630 /* Update outer/inner flops */
632 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);