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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse4_1_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse4_1_double
51 * Electrostatics interaction: None
52 * VdW interaction: LJEwald
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse4_1_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwjidx0A,vdwjidx0B;
82 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
83 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
88 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
89 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
91 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
93 __m128d one_half = _mm_set1_pd(0.5);
94 __m128d minus_one = _mm_set1_pd(-1.0);
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
113 vdwgridparam = fr->ljpme_c6grid;
114 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
115 ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
116 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
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 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 /* Reset potential sums */
151 vvdwsum = _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 = sse41_invsqrt_d(rsq00);
177 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
179 /* Load parameters for j particles */
180 vdwjidx0A = 2*vdwtype[jnrA+0];
181 vdwjidx0B = 2*vdwtype[jnrB+0];
183 /**************************
184 * CALCULATE INTERACTIONS *
185 **************************/
187 r00 = _mm_mul_pd(rsq00,rinv00);
189 /* Compute parameters for interactions between i and j atoms */
190 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
191 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
192 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
193 vdwgridparam+vdwioffset0+vdwjidx0B);
195 /* Analytical LJ-PME */
196 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
197 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
198 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
199 exponent = sse41_exp_d(ewcljrsq);
200 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
201 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
202 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
203 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
204 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
205 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
206 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
207 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
209 /* Update potential sum for this i atom from the interaction with this j atom. */
210 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
214 /* Calculate temporary vectorial force */
215 tx = _mm_mul_pd(fscal,dx00);
216 ty = _mm_mul_pd(fscal,dy00);
217 tz = _mm_mul_pd(fscal,dz00);
219 /* Update vectorial force */
220 fix0 = _mm_add_pd(fix0,tx);
221 fiy0 = _mm_add_pd(fiy0,ty);
222 fiz0 = _mm_add_pd(fiz0,tz);
224 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
226 /* Inner loop uses 51 flops */
233 j_coord_offsetA = DIM*jnrA;
235 /* load j atom coordinates */
236 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
239 /* Calculate displacement vector */
240 dx00 = _mm_sub_pd(ix0,jx0);
241 dy00 = _mm_sub_pd(iy0,jy0);
242 dz00 = _mm_sub_pd(iz0,jz0);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
247 rinv00 = sse41_invsqrt_d(rsq00);
249 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
251 /* Load parameters for j particles */
252 vdwjidx0A = 2*vdwtype[jnrA+0];
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
258 r00 = _mm_mul_pd(rsq00,rinv00);
260 /* Compute parameters for interactions between i and j atoms */
261 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
263 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
265 /* Analytical LJ-PME */
266 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
267 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
268 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
269 exponent = sse41_exp_d(ewcljrsq);
270 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
271 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
272 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
273 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
274 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
275 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
276 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
277 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
281 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
285 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
287 /* Calculate temporary vectorial force */
288 tx = _mm_mul_pd(fscal,dx00);
289 ty = _mm_mul_pd(fscal,dy00);
290 tz = _mm_mul_pd(fscal,dz00);
292 /* Update vectorial force */
293 fix0 = _mm_add_pd(fix0,tx);
294 fiy0 = _mm_add_pd(fiy0,ty);
295 fiz0 = _mm_add_pd(fiz0,tz);
297 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
299 /* Inner loop uses 51 flops */
302 /* End of innermost loop */
304 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
305 f+i_coord_offset,fshift+i_shift_offset);
308 /* Update potential energies */
309 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
311 /* Increment number of inner iterations */
312 inneriter += j_index_end - j_index_start;
314 /* Outer loop uses 7 flops */
317 /* Increment number of outer iterations */
320 /* Update outer/inner flops */
322 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*51);
325 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse4_1_double
326 * Electrostatics interaction: None
327 * VdW interaction: LJEwald
328 * Geometry: Particle-Particle
329 * Calculate force/pot: Force
332 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse4_1_double
333 (t_nblist * gmx_restrict nlist,
334 rvec * gmx_restrict xx,
335 rvec * gmx_restrict ff,
336 struct t_forcerec * gmx_restrict fr,
337 t_mdatoms * gmx_restrict mdatoms,
338 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
339 t_nrnb * gmx_restrict nrnb)
341 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
342 * just 0 for non-waters.
343 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
344 * jnr indices corresponding to data put in the four positions in the SIMD register.
346 int i_shift_offset,i_coord_offset,outeriter,inneriter;
347 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
349 int j_coord_offsetA,j_coord_offsetB;
350 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
352 real *shiftvec,*fshift,*x,*f;
353 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
355 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
356 int vdwjidx0A,vdwjidx0B;
357 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
358 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
360 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
363 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
364 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
366 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
368 __m128d one_half = _mm_set1_pd(0.5);
369 __m128d minus_one = _mm_set1_pd(-1.0);
370 __m128d dummy_mask,cutoff_mask;
371 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
372 __m128d one = _mm_set1_pd(1.0);
373 __m128d two = _mm_set1_pd(2.0);
379 jindex = nlist->jindex;
381 shiftidx = nlist->shift;
383 shiftvec = fr->shift_vec[0];
384 fshift = fr->fshift[0];
385 nvdwtype = fr->ntype;
387 vdwtype = mdatoms->typeA;
388 vdwgridparam = fr->ljpme_c6grid;
389 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
390 ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
391 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
393 /* Avoid stupid compiler warnings */
401 /* Start outer loop over neighborlists */
402 for(iidx=0; iidx<nri; iidx++)
404 /* Load shift vector for this list */
405 i_shift_offset = DIM*shiftidx[iidx];
407 /* Load limits for loop over neighbors */
408 j_index_start = jindex[iidx];
409 j_index_end = jindex[iidx+1];
411 /* Get outer coordinate index */
413 i_coord_offset = DIM*inr;
415 /* Load i particle coords and add shift vector */
416 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
418 fix0 = _mm_setzero_pd();
419 fiy0 = _mm_setzero_pd();
420 fiz0 = _mm_setzero_pd();
422 /* Load parameters for i particles */
423 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
425 /* Start inner kernel loop */
426 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
429 /* Get j neighbor index, and coordinate index */
432 j_coord_offsetA = DIM*jnrA;
433 j_coord_offsetB = DIM*jnrB;
435 /* load j atom coordinates */
436 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
439 /* Calculate displacement vector */
440 dx00 = _mm_sub_pd(ix0,jx0);
441 dy00 = _mm_sub_pd(iy0,jy0);
442 dz00 = _mm_sub_pd(iz0,jz0);
444 /* Calculate squared distance and things based on it */
445 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
447 rinv00 = sse41_invsqrt_d(rsq00);
449 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
451 /* Load parameters for j particles */
452 vdwjidx0A = 2*vdwtype[jnrA+0];
453 vdwjidx0B = 2*vdwtype[jnrB+0];
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 r00 = _mm_mul_pd(rsq00,rinv00);
461 /* Compute parameters for interactions between i and j atoms */
462 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
463 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
464 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
465 vdwgridparam+vdwioffset0+vdwjidx0B);
467 /* Analytical LJ-PME */
468 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
469 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
470 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
471 exponent = sse41_exp_d(ewcljrsq);
472 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
473 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
474 /* f6A = 6 * C6grid * (1 - poly) */
475 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
476 /* f6B = C6grid * exponent * beta^6 */
477 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
478 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
479 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
483 /* Calculate temporary vectorial force */
484 tx = _mm_mul_pd(fscal,dx00);
485 ty = _mm_mul_pd(fscal,dy00);
486 tz = _mm_mul_pd(fscal,dz00);
488 /* Update vectorial force */
489 fix0 = _mm_add_pd(fix0,tx);
490 fiy0 = _mm_add_pd(fiy0,ty);
491 fiz0 = _mm_add_pd(fiz0,tz);
493 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
495 /* Inner loop uses 46 flops */
502 j_coord_offsetA = DIM*jnrA;
504 /* load j atom coordinates */
505 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
508 /* Calculate displacement vector */
509 dx00 = _mm_sub_pd(ix0,jx0);
510 dy00 = _mm_sub_pd(iy0,jy0);
511 dz00 = _mm_sub_pd(iz0,jz0);
513 /* Calculate squared distance and things based on it */
514 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
516 rinv00 = sse41_invsqrt_d(rsq00);
518 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
520 /* Load parameters for j particles */
521 vdwjidx0A = 2*vdwtype[jnrA+0];
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 r00 = _mm_mul_pd(rsq00,rinv00);
529 /* Compute parameters for interactions between i and j atoms */
530 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
532 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
534 /* Analytical LJ-PME */
535 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
536 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
537 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
538 exponent = sse41_exp_d(ewcljrsq);
539 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
540 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
541 /* f6A = 6 * C6grid * (1 - poly) */
542 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
543 /* f6B = C6grid * exponent * beta^6 */
544 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
545 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
546 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
550 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_pd(fscal,dx00);
554 ty = _mm_mul_pd(fscal,dy00);
555 tz = _mm_mul_pd(fscal,dz00);
557 /* Update vectorial force */
558 fix0 = _mm_add_pd(fix0,tx);
559 fiy0 = _mm_add_pd(fiy0,ty);
560 fiz0 = _mm_add_pd(fiz0,tz);
562 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
564 /* Inner loop uses 46 flops */
567 /* End of innermost loop */
569 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
570 f+i_coord_offset,fshift+i_shift_offset);
572 /* Increment number of inner iterations */
573 inneriter += j_index_end - j_index_start;
575 /* Outer loop uses 6 flops */
578 /* Increment number of outer iterations */
581 /* Update outer/inner flops */
583 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*46);