2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_avx_128_fma_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwjidx0A,vdwjidx0B;
83 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
84 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
88 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
90 __m128d dummy_mask,cutoff_mask;
91 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
92 __m128d one = _mm_set1_pd(1.0);
93 __m128d two = _mm_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 = _mm_set1_pd(fr->epsfac);
106 charge = mdatoms->chargeA;
108 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
109 ewtab = fr->ic->tabq_coul_FDV0;
110 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
111 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
113 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
114 rcutoff_scalar = fr->rcoulomb;
115 rcutoff = _mm_set1_pd(rcutoff_scalar);
116 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
118 /* Avoid stupid compiler warnings */
126 /* Start outer loop over neighborlists */
127 for(iidx=0; iidx<nri; iidx++)
129 /* Load shift vector for this list */
130 i_shift_offset = DIM*shiftidx[iidx];
132 /* Load limits for loop over neighbors */
133 j_index_start = jindex[iidx];
134 j_index_end = jindex[iidx+1];
136 /* Get outer coordinate index */
138 i_coord_offset = DIM*inr;
140 /* Load i particle coords and add shift vector */
141 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
143 fix0 = _mm_setzero_pd();
144 fiy0 = _mm_setzero_pd();
145 fiz0 = _mm_setzero_pd();
147 /* Load parameters for i particles */
148 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
150 /* Reset potential sums */
151 velecsum = _mm_setzero_pd();
153 /* Start inner kernel loop */
154 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
157 /* Get j neighbor index, and coordinate index */
160 j_coord_offsetA = DIM*jnrA;
161 j_coord_offsetB = DIM*jnrB;
163 /* load j atom coordinates */
164 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
167 /* Calculate displacement vector */
168 dx00 = _mm_sub_pd(ix0,jx0);
169 dy00 = _mm_sub_pd(iy0,jy0);
170 dz00 = _mm_sub_pd(iz0,jz0);
172 /* Calculate squared distance and things based on it */
173 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
175 rinv00 = gmx_mm_invsqrt_pd(rsq00);
177 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
179 /* Load parameters for j particles */
180 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
182 /**************************
183 * CALCULATE INTERACTIONS *
184 **************************/
186 if (gmx_mm_any_lt(rsq00,rcutoff2))
189 r00 = _mm_mul_pd(rsq00,rinv00);
191 /* Compute parameters for interactions between i and j atoms */
192 qq00 = _mm_mul_pd(iq0,jq0);
194 /* EWALD ELECTROSTATICS */
196 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
197 ewrt = _mm_mul_pd(r00,ewtabscale);
198 ewitab = _mm_cvttpd_epi32(ewrt);
200 eweps = _mm_frcz_pd(ewrt);
202 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
204 twoeweps = _mm_add_pd(eweps,eweps);
205 ewitab = _mm_slli_epi32(ewitab,2);
206 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
207 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
208 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
209 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
210 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
211 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
212 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
213 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
214 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
215 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
217 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
219 /* Update potential sum for this i atom from the interaction with this j atom. */
220 velec = _mm_and_pd(velec,cutoff_mask);
221 velecsum = _mm_add_pd(velecsum,velec);
225 fscal = _mm_and_pd(fscal,cutoff_mask);
227 /* Update vectorial force */
228 fix0 = _mm_macc_pd(dx00,fscal,fix0);
229 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
230 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
232 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
233 _mm_mul_pd(dx00,fscal),
234 _mm_mul_pd(dy00,fscal),
235 _mm_mul_pd(dz00,fscal));
239 /* Inner loop uses 49 flops */
246 j_coord_offsetA = DIM*jnrA;
248 /* load j atom coordinates */
249 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
252 /* Calculate displacement vector */
253 dx00 = _mm_sub_pd(ix0,jx0);
254 dy00 = _mm_sub_pd(iy0,jy0);
255 dz00 = _mm_sub_pd(iz0,jz0);
257 /* Calculate squared distance and things based on it */
258 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
260 rinv00 = gmx_mm_invsqrt_pd(rsq00);
262 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
264 /* Load parameters for j particles */
265 jq0 = _mm_load_sd(charge+jnrA+0);
267 /**************************
268 * CALCULATE INTERACTIONS *
269 **************************/
271 if (gmx_mm_any_lt(rsq00,rcutoff2))
274 r00 = _mm_mul_pd(rsq00,rinv00);
276 /* Compute parameters for interactions between i and j atoms */
277 qq00 = _mm_mul_pd(iq0,jq0);
279 /* EWALD ELECTROSTATICS */
281 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
282 ewrt = _mm_mul_pd(r00,ewtabscale);
283 ewitab = _mm_cvttpd_epi32(ewrt);
285 eweps = _mm_frcz_pd(ewrt);
287 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
289 twoeweps = _mm_add_pd(eweps,eweps);
290 ewitab = _mm_slli_epi32(ewitab,2);
291 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
292 ewtabD = _mm_setzero_pd();
293 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
294 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
295 ewtabFn = _mm_setzero_pd();
296 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
297 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
298 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
299 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
300 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
302 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velec = _mm_and_pd(velec,cutoff_mask);
306 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
307 velecsum = _mm_add_pd(velecsum,velec);
311 fscal = _mm_and_pd(fscal,cutoff_mask);
313 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
315 /* Update vectorial force */
316 fix0 = _mm_macc_pd(dx00,fscal,fix0);
317 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
318 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
320 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
321 _mm_mul_pd(dx00,fscal),
322 _mm_mul_pd(dy00,fscal),
323 _mm_mul_pd(dz00,fscal));
327 /* Inner loop uses 49 flops */
330 /* End of innermost loop */
332 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
333 f+i_coord_offset,fshift+i_shift_offset);
336 /* Update potential energies */
337 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
339 /* Increment number of inner iterations */
340 inneriter += j_index_end - j_index_start;
342 /* Outer loop uses 8 flops */
345 /* Increment number of outer iterations */
348 /* Update outer/inner flops */
350 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*49);
353 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_128_fma_double
354 * Electrostatics interaction: Ewald
355 * VdW interaction: None
356 * Geometry: Particle-Particle
357 * Calculate force/pot: Force
360 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_128_fma_double
361 (t_nblist * gmx_restrict nlist,
362 rvec * gmx_restrict xx,
363 rvec * gmx_restrict ff,
364 t_forcerec * gmx_restrict fr,
365 t_mdatoms * gmx_restrict mdatoms,
366 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
367 t_nrnb * gmx_restrict nrnb)
369 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
370 * just 0 for non-waters.
371 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
372 * jnr indices corresponding to data put in the four positions in the SIMD register.
374 int i_shift_offset,i_coord_offset,outeriter,inneriter;
375 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
377 int j_coord_offsetA,j_coord_offsetB;
378 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
380 real *shiftvec,*fshift,*x,*f;
381 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
383 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
384 int vdwjidx0A,vdwjidx0B;
385 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
386 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
387 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
390 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
392 __m128d dummy_mask,cutoff_mask;
393 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
394 __m128d one = _mm_set1_pd(1.0);
395 __m128d two = _mm_set1_pd(2.0);
401 jindex = nlist->jindex;
403 shiftidx = nlist->shift;
405 shiftvec = fr->shift_vec[0];
406 fshift = fr->fshift[0];
407 facel = _mm_set1_pd(fr->epsfac);
408 charge = mdatoms->chargeA;
410 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
411 ewtab = fr->ic->tabq_coul_F;
412 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
413 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
415 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
416 rcutoff_scalar = fr->rcoulomb;
417 rcutoff = _mm_set1_pd(rcutoff_scalar);
418 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
420 /* Avoid stupid compiler warnings */
428 /* Start outer loop over neighborlists */
429 for(iidx=0; iidx<nri; iidx++)
431 /* Load shift vector for this list */
432 i_shift_offset = DIM*shiftidx[iidx];
434 /* Load limits for loop over neighbors */
435 j_index_start = jindex[iidx];
436 j_index_end = jindex[iidx+1];
438 /* Get outer coordinate index */
440 i_coord_offset = DIM*inr;
442 /* Load i particle coords and add shift vector */
443 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
445 fix0 = _mm_setzero_pd();
446 fiy0 = _mm_setzero_pd();
447 fiz0 = _mm_setzero_pd();
449 /* Load parameters for i particles */
450 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
452 /* Start inner kernel loop */
453 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
456 /* Get j neighbor index, and coordinate index */
459 j_coord_offsetA = DIM*jnrA;
460 j_coord_offsetB = DIM*jnrB;
462 /* load j atom coordinates */
463 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
466 /* Calculate displacement vector */
467 dx00 = _mm_sub_pd(ix0,jx0);
468 dy00 = _mm_sub_pd(iy0,jy0);
469 dz00 = _mm_sub_pd(iz0,jz0);
471 /* Calculate squared distance and things based on it */
472 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
474 rinv00 = gmx_mm_invsqrt_pd(rsq00);
476 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
478 /* Load parameters for j particles */
479 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 if (gmx_mm_any_lt(rsq00,rcutoff2))
488 r00 = _mm_mul_pd(rsq00,rinv00);
490 /* Compute parameters for interactions between i and j atoms */
491 qq00 = _mm_mul_pd(iq0,jq0);
493 /* EWALD ELECTROSTATICS */
495 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
496 ewrt = _mm_mul_pd(r00,ewtabscale);
497 ewitab = _mm_cvttpd_epi32(ewrt);
499 eweps = _mm_frcz_pd(ewrt);
501 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
503 twoeweps = _mm_add_pd(eweps,eweps);
504 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
506 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
507 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
509 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
513 fscal = _mm_and_pd(fscal,cutoff_mask);
515 /* Update vectorial force */
516 fix0 = _mm_macc_pd(dx00,fscal,fix0);
517 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
518 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
520 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
521 _mm_mul_pd(dx00,fscal),
522 _mm_mul_pd(dy00,fscal),
523 _mm_mul_pd(dz00,fscal));
527 /* Inner loop uses 42 flops */
534 j_coord_offsetA = DIM*jnrA;
536 /* load j atom coordinates */
537 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
540 /* Calculate displacement vector */
541 dx00 = _mm_sub_pd(ix0,jx0);
542 dy00 = _mm_sub_pd(iy0,jy0);
543 dz00 = _mm_sub_pd(iz0,jz0);
545 /* Calculate squared distance and things based on it */
546 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
548 rinv00 = gmx_mm_invsqrt_pd(rsq00);
550 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
552 /* Load parameters for j particles */
553 jq0 = _mm_load_sd(charge+jnrA+0);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 if (gmx_mm_any_lt(rsq00,rcutoff2))
562 r00 = _mm_mul_pd(rsq00,rinv00);
564 /* Compute parameters for interactions between i and j atoms */
565 qq00 = _mm_mul_pd(iq0,jq0);
567 /* EWALD ELECTROSTATICS */
569 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
570 ewrt = _mm_mul_pd(r00,ewtabscale);
571 ewitab = _mm_cvttpd_epi32(ewrt);
573 eweps = _mm_frcz_pd(ewrt);
575 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
577 twoeweps = _mm_add_pd(eweps,eweps);
578 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
579 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
580 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
582 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
586 fscal = _mm_and_pd(fscal,cutoff_mask);
588 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
590 /* Update vectorial force */
591 fix0 = _mm_macc_pd(dx00,fscal,fix0);
592 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
593 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
595 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
596 _mm_mul_pd(dx00,fscal),
597 _mm_mul_pd(dy00,fscal),
598 _mm_mul_pd(dz00,fscal));
602 /* Inner loop uses 42 flops */
605 /* End of innermost loop */
607 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
608 f+i_coord_offset,fshift+i_shift_offset);
610 /* Increment number of inner iterations */
611 inneriter += j_index_end - j_index_start;
613 /* Outer loop uses 7 flops */
616 /* Increment number of outer iterations */
619 /* Update outer/inner flops */
621 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*42);