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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse2_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_sse2_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 = sse2_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);
193 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
194 vdwgridparam+vdwioffset0+vdwjidx0B);
196 /* Analytical LJ-PME */
197 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
198 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
199 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
200 exponent = sse2_exp_d(ewcljrsq);
201 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
202 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
203 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
204 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
205 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
206 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
207 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
208 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);
210 /* Update potential sum for this i atom from the interaction with this j atom. */
211 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
215 /* Calculate temporary vectorial force */
216 tx = _mm_mul_pd(fscal,dx00);
217 ty = _mm_mul_pd(fscal,dy00);
218 tz = _mm_mul_pd(fscal,dz00);
220 /* Update vectorial force */
221 fix0 = _mm_add_pd(fix0,tx);
222 fiy0 = _mm_add_pd(fiy0,ty);
223 fiz0 = _mm_add_pd(fiz0,tz);
225 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
227 /* Inner loop uses 51 flops */
234 j_coord_offsetA = DIM*jnrA;
236 /* load j atom coordinates */
237 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
240 /* Calculate displacement vector */
241 dx00 = _mm_sub_pd(ix0,jx0);
242 dy00 = _mm_sub_pd(iy0,jy0);
243 dz00 = _mm_sub_pd(iz0,jz0);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
248 rinv00 = sse2_invsqrt_d(rsq00);
250 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
252 /* Load parameters for j particles */
253 vdwjidx0A = 2*vdwtype[jnrA+0];
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 r00 = _mm_mul_pd(rsq00,rinv00);
261 /* Compute parameters for interactions between i and j atoms */
262 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
264 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
266 /* Analytical LJ-PME */
267 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
268 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
269 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
270 exponent = sse2_exp_d(ewcljrsq);
271 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
272 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
273 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
274 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
275 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
276 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
277 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
278 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);
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
282 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
286 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
288 /* Calculate temporary vectorial force */
289 tx = _mm_mul_pd(fscal,dx00);
290 ty = _mm_mul_pd(fscal,dy00);
291 tz = _mm_mul_pd(fscal,dz00);
293 /* Update vectorial force */
294 fix0 = _mm_add_pd(fix0,tx);
295 fiy0 = _mm_add_pd(fiy0,ty);
296 fiz0 = _mm_add_pd(fiz0,tz);
298 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
300 /* Inner loop uses 51 flops */
303 /* End of innermost loop */
305 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
306 f+i_coord_offset,fshift+i_shift_offset);
309 /* Update potential energies */
310 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
312 /* Increment number of inner iterations */
313 inneriter += j_index_end - j_index_start;
315 /* Outer loop uses 7 flops */
318 /* Increment number of outer iterations */
321 /* Update outer/inner flops */
323 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*51);
326 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_double
327 * Electrostatics interaction: None
328 * VdW interaction: LJEwald
329 * Geometry: Particle-Particle
330 * Calculate force/pot: Force
333 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_double
334 (t_nblist * gmx_restrict nlist,
335 rvec * gmx_restrict xx,
336 rvec * gmx_restrict ff,
337 struct t_forcerec * gmx_restrict fr,
338 t_mdatoms * gmx_restrict mdatoms,
339 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
340 t_nrnb * gmx_restrict nrnb)
342 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
343 * just 0 for non-waters.
344 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
345 * jnr indices corresponding to data put in the four positions in the SIMD register.
347 int i_shift_offset,i_coord_offset,outeriter,inneriter;
348 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
350 int j_coord_offsetA,j_coord_offsetB;
351 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
353 real *shiftvec,*fshift,*x,*f;
354 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
356 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
357 int vdwjidx0A,vdwjidx0B;
358 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
359 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
361 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
364 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
365 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
367 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
369 __m128d one_half = _mm_set1_pd(0.5);
370 __m128d minus_one = _mm_set1_pd(-1.0);
371 __m128d dummy_mask,cutoff_mask;
372 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
373 __m128d one = _mm_set1_pd(1.0);
374 __m128d two = _mm_set1_pd(2.0);
380 jindex = nlist->jindex;
382 shiftidx = nlist->shift;
384 shiftvec = fr->shift_vec[0];
385 fshift = fr->fshift[0];
386 nvdwtype = fr->ntype;
388 vdwtype = mdatoms->typeA;
389 vdwgridparam = fr->ljpme_c6grid;
390 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
391 ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
392 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
394 /* Avoid stupid compiler warnings */
402 /* Start outer loop over neighborlists */
403 for(iidx=0; iidx<nri; iidx++)
405 /* Load shift vector for this list */
406 i_shift_offset = DIM*shiftidx[iidx];
408 /* Load limits for loop over neighbors */
409 j_index_start = jindex[iidx];
410 j_index_end = jindex[iidx+1];
412 /* Get outer coordinate index */
414 i_coord_offset = DIM*inr;
416 /* Load i particle coords and add shift vector */
417 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
419 fix0 = _mm_setzero_pd();
420 fiy0 = _mm_setzero_pd();
421 fiz0 = _mm_setzero_pd();
423 /* Load parameters for i particles */
424 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
426 /* Start inner kernel loop */
427 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
430 /* Get j neighbor index, and coordinate index */
433 j_coord_offsetA = DIM*jnrA;
434 j_coord_offsetB = DIM*jnrB;
436 /* load j atom coordinates */
437 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
440 /* Calculate displacement vector */
441 dx00 = _mm_sub_pd(ix0,jx0);
442 dy00 = _mm_sub_pd(iy0,jy0);
443 dz00 = _mm_sub_pd(iz0,jz0);
445 /* Calculate squared distance and things based on it */
446 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
448 rinv00 = sse2_invsqrt_d(rsq00);
450 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
452 /* Load parameters for j particles */
453 vdwjidx0A = 2*vdwtype[jnrA+0];
454 vdwjidx0B = 2*vdwtype[jnrB+0];
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 r00 = _mm_mul_pd(rsq00,rinv00);
462 /* Compute parameters for interactions between i and j atoms */
463 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
464 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
466 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
467 vdwgridparam+vdwioffset0+vdwjidx0B);
469 /* Analytical LJ-PME */
470 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
471 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
472 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
473 exponent = sse2_exp_d(ewcljrsq);
474 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
475 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
476 /* f6A = 6 * C6grid * (1 - poly) */
477 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
478 /* f6B = C6grid * exponent * beta^6 */
479 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
480 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
481 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);
485 /* Calculate temporary vectorial force */
486 tx = _mm_mul_pd(fscal,dx00);
487 ty = _mm_mul_pd(fscal,dy00);
488 tz = _mm_mul_pd(fscal,dz00);
490 /* Update vectorial force */
491 fix0 = _mm_add_pd(fix0,tx);
492 fiy0 = _mm_add_pd(fiy0,ty);
493 fiz0 = _mm_add_pd(fiz0,tz);
495 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
497 /* Inner loop uses 46 flops */
504 j_coord_offsetA = DIM*jnrA;
506 /* load j atom coordinates */
507 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
510 /* Calculate displacement vector */
511 dx00 = _mm_sub_pd(ix0,jx0);
512 dy00 = _mm_sub_pd(iy0,jy0);
513 dz00 = _mm_sub_pd(iz0,jz0);
515 /* Calculate squared distance and things based on it */
516 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
518 rinv00 = sse2_invsqrt_d(rsq00);
520 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
522 /* Load parameters for j particles */
523 vdwjidx0A = 2*vdwtype[jnrA+0];
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 r00 = _mm_mul_pd(rsq00,rinv00);
531 /* Compute parameters for interactions between i and j atoms */
532 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
534 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
536 /* Analytical LJ-PME */
537 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
538 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
539 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
540 exponent = sse2_exp_d(ewcljrsq);
541 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
542 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
543 /* f6A = 6 * C6grid * (1 - poly) */
544 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
545 /* f6B = C6grid * exponent * beta^6 */
546 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
547 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
548 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);
552 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
554 /* Calculate temporary vectorial force */
555 tx = _mm_mul_pd(fscal,dx00);
556 ty = _mm_mul_pd(fscal,dy00);
557 tz = _mm_mul_pd(fscal,dz00);
559 /* Update vectorial force */
560 fix0 = _mm_add_pd(fix0,tx);
561 fiy0 = _mm_add_pd(fiy0,ty);
562 fiz0 = _mm_add_pd(fiz0,tz);
564 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
566 /* Inner loop uses 46 flops */
569 /* End of innermost loop */
571 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
572 f+i_coord_offset,fshift+i_shift_offset);
574 /* Increment number of inner iterations */
575 inneriter += j_index_end - j_index_start;
577 /* Outer loop uses 6 flops */
580 /* Increment number of outer iterations */
583 /* Update outer/inner flops */
585 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*46);