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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: None
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_avx_128_fma_single
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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
93 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
94 __m128 dummy_mask,cutoff_mask;
95 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
96 __m128 one = _mm_set1_ps(1.0);
97 __m128 two = _mm_set1_ps(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 rcutoff_scalar = fr->rvdw;
114 rcutoff = _mm_set1_ps(rcutoff_scalar);
115 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
117 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
118 rvdw = _mm_set1_ps(fr->rvdw);
120 /* Avoid stupid compiler warnings */
121 jnrA = jnrB = jnrC = jnrD = 0;
130 for(iidx=0;iidx<4*DIM;iidx++)
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
152 fix0 = _mm_setzero_ps();
153 fiy0 = _mm_setzero_ps();
154 fiz0 = _mm_setzero_ps();
156 /* Load parameters for i particles */
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 /* Reset potential sums */
160 vvdwsum = _mm_setzero_ps();
162 /* Start inner kernel loop */
163 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
166 /* Get j neighbor index, and coordinate index */
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
173 j_coord_offsetC = DIM*jnrC;
174 j_coord_offsetD = DIM*jnrD;
176 /* load j atom coordinates */
177 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
178 x+j_coord_offsetC,x+j_coord_offsetD,
181 /* Calculate displacement vector */
182 dx00 = _mm_sub_ps(ix0,jx0);
183 dy00 = _mm_sub_ps(iy0,jy0);
184 dz00 = _mm_sub_ps(iz0,jz0);
186 /* Calculate squared distance and things based on it */
187 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
189 rinvsq00 = gmx_mm_inv_ps(rsq00);
191 /* Load parameters for j particles */
192 vdwjidx0A = 2*vdwtype[jnrA+0];
193 vdwjidx0B = 2*vdwtype[jnrB+0];
194 vdwjidx0C = 2*vdwtype[jnrC+0];
195 vdwjidx0D = 2*vdwtype[jnrD+0];
197 /**************************
198 * CALCULATE INTERACTIONS *
199 **************************/
201 if (gmx_mm_any_lt(rsq00,rcutoff2))
204 /* Compute parameters for interactions between i and j atoms */
205 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
206 vdwparam+vdwioffset0+vdwjidx0B,
207 vdwparam+vdwioffset0+vdwjidx0C,
208 vdwparam+vdwioffset0+vdwjidx0D,
211 /* LENNARD-JONES DISPERSION/REPULSION */
213 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
214 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
215 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
216 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
217 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
218 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
220 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
222 /* Update potential sum for this i atom from the interaction with this j atom. */
223 vvdw = _mm_and_ps(vvdw,cutoff_mask);
224 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
228 fscal = _mm_and_ps(fscal,cutoff_mask);
230 /* Update vectorial force */
231 fix0 = _mm_macc_ps(dx00,fscal,fix0);
232 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
233 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
235 fjptrA = f+j_coord_offsetA;
236 fjptrB = f+j_coord_offsetB;
237 fjptrC = f+j_coord_offsetC;
238 fjptrD = f+j_coord_offsetD;
239 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
240 _mm_mul_ps(dx00,fscal),
241 _mm_mul_ps(dy00,fscal),
242 _mm_mul_ps(dz00,fscal));
246 /* Inner loop uses 44 flops */
252 /* Get j neighbor index, and coordinate index */
253 jnrlistA = jjnr[jidx];
254 jnrlistB = jjnr[jidx+1];
255 jnrlistC = jjnr[jidx+2];
256 jnrlistD = jjnr[jidx+3];
257 /* Sign of each element will be negative for non-real atoms.
258 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
259 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
261 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
262 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
263 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
264 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
265 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
266 j_coord_offsetA = DIM*jnrA;
267 j_coord_offsetB = DIM*jnrB;
268 j_coord_offsetC = DIM*jnrC;
269 j_coord_offsetD = DIM*jnrD;
271 /* load j atom coordinates */
272 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
273 x+j_coord_offsetC,x+j_coord_offsetD,
276 /* Calculate displacement vector */
277 dx00 = _mm_sub_ps(ix0,jx0);
278 dy00 = _mm_sub_ps(iy0,jy0);
279 dz00 = _mm_sub_ps(iz0,jz0);
281 /* Calculate squared distance and things based on it */
282 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
284 rinvsq00 = gmx_mm_inv_ps(rsq00);
286 /* Load parameters for j particles */
287 vdwjidx0A = 2*vdwtype[jnrA+0];
288 vdwjidx0B = 2*vdwtype[jnrB+0];
289 vdwjidx0C = 2*vdwtype[jnrC+0];
290 vdwjidx0D = 2*vdwtype[jnrD+0];
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm_any_lt(rsq00,rcutoff2))
299 /* Compute parameters for interactions between i and j atoms */
300 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
301 vdwparam+vdwioffset0+vdwjidx0B,
302 vdwparam+vdwioffset0+vdwjidx0C,
303 vdwparam+vdwioffset0+vdwjidx0D,
306 /* LENNARD-JONES DISPERSION/REPULSION */
308 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
309 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
310 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
311 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
312 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
313 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
315 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 vvdw = _mm_and_ps(vvdw,cutoff_mask);
319 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
320 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
324 fscal = _mm_and_ps(fscal,cutoff_mask);
326 fscal = _mm_andnot_ps(dummy_mask,fscal);
328 /* Update vectorial force */
329 fix0 = _mm_macc_ps(dx00,fscal,fix0);
330 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
331 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
333 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
334 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
335 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
336 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
337 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
338 _mm_mul_ps(dx00,fscal),
339 _mm_mul_ps(dy00,fscal),
340 _mm_mul_ps(dz00,fscal));
344 /* Inner loop uses 44 flops */
347 /* End of innermost loop */
349 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
350 f+i_coord_offset,fshift+i_shift_offset);
353 /* Update potential energies */
354 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
356 /* Increment number of inner iterations */
357 inneriter += j_index_end - j_index_start;
359 /* Outer loop uses 7 flops */
362 /* Increment number of outer iterations */
365 /* Update outer/inner flops */
367 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*44);
370 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_single
371 * Electrostatics interaction: None
372 * VdW interaction: LennardJones
373 * Geometry: Particle-Particle
374 * Calculate force/pot: Force
377 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_single
378 (t_nblist * gmx_restrict nlist,
379 rvec * gmx_restrict xx,
380 rvec * gmx_restrict ff,
381 t_forcerec * gmx_restrict fr,
382 t_mdatoms * gmx_restrict mdatoms,
383 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
384 t_nrnb * gmx_restrict nrnb)
386 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
387 * just 0 for non-waters.
388 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
389 * jnr indices corresponding to data put in the four positions in the SIMD register.
391 int i_shift_offset,i_coord_offset,outeriter,inneriter;
392 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
393 int jnrA,jnrB,jnrC,jnrD;
394 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
395 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
396 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
398 real *shiftvec,*fshift,*x,*f;
399 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
401 __m128 fscal,rcutoff,rcutoff2,jidxall;
403 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
404 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
405 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
406 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
408 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
411 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
412 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
413 __m128 dummy_mask,cutoff_mask;
414 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
415 __m128 one = _mm_set1_ps(1.0);
416 __m128 two = _mm_set1_ps(2.0);
422 jindex = nlist->jindex;
424 shiftidx = nlist->shift;
426 shiftvec = fr->shift_vec[0];
427 fshift = fr->fshift[0];
428 nvdwtype = fr->ntype;
430 vdwtype = mdatoms->typeA;
432 rcutoff_scalar = fr->rvdw;
433 rcutoff = _mm_set1_ps(rcutoff_scalar);
434 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
436 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
437 rvdw = _mm_set1_ps(fr->rvdw);
439 /* Avoid stupid compiler warnings */
440 jnrA = jnrB = jnrC = jnrD = 0;
449 for(iidx=0;iidx<4*DIM;iidx++)
454 /* Start outer loop over neighborlists */
455 for(iidx=0; iidx<nri; iidx++)
457 /* Load shift vector for this list */
458 i_shift_offset = DIM*shiftidx[iidx];
460 /* Load limits for loop over neighbors */
461 j_index_start = jindex[iidx];
462 j_index_end = jindex[iidx+1];
464 /* Get outer coordinate index */
466 i_coord_offset = DIM*inr;
468 /* Load i particle coords and add shift vector */
469 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
471 fix0 = _mm_setzero_ps();
472 fiy0 = _mm_setzero_ps();
473 fiz0 = _mm_setzero_ps();
475 /* Load parameters for i particles */
476 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
478 /* Start inner kernel loop */
479 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
482 /* Get j neighbor index, and coordinate index */
487 j_coord_offsetA = DIM*jnrA;
488 j_coord_offsetB = DIM*jnrB;
489 j_coord_offsetC = DIM*jnrC;
490 j_coord_offsetD = DIM*jnrD;
492 /* load j atom coordinates */
493 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
494 x+j_coord_offsetC,x+j_coord_offsetD,
497 /* Calculate displacement vector */
498 dx00 = _mm_sub_ps(ix0,jx0);
499 dy00 = _mm_sub_ps(iy0,jy0);
500 dz00 = _mm_sub_ps(iz0,jz0);
502 /* Calculate squared distance and things based on it */
503 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
505 rinvsq00 = gmx_mm_inv_ps(rsq00);
507 /* Load parameters for j particles */
508 vdwjidx0A = 2*vdwtype[jnrA+0];
509 vdwjidx0B = 2*vdwtype[jnrB+0];
510 vdwjidx0C = 2*vdwtype[jnrC+0];
511 vdwjidx0D = 2*vdwtype[jnrD+0];
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 if (gmx_mm_any_lt(rsq00,rcutoff2))
520 /* Compute parameters for interactions between i and j atoms */
521 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
522 vdwparam+vdwioffset0+vdwjidx0B,
523 vdwparam+vdwioffset0+vdwjidx0C,
524 vdwparam+vdwioffset0+vdwjidx0D,
527 /* LENNARD-JONES DISPERSION/REPULSION */
529 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
530 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
532 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
536 fscal = _mm_and_ps(fscal,cutoff_mask);
538 /* Update vectorial force */
539 fix0 = _mm_macc_ps(dx00,fscal,fix0);
540 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
541 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
543 fjptrA = f+j_coord_offsetA;
544 fjptrB = f+j_coord_offsetB;
545 fjptrC = f+j_coord_offsetC;
546 fjptrD = f+j_coord_offsetD;
547 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
548 _mm_mul_ps(dx00,fscal),
549 _mm_mul_ps(dy00,fscal),
550 _mm_mul_ps(dz00,fscal));
554 /* Inner loop uses 33 flops */
560 /* Get j neighbor index, and coordinate index */
561 jnrlistA = jjnr[jidx];
562 jnrlistB = jjnr[jidx+1];
563 jnrlistC = jjnr[jidx+2];
564 jnrlistD = jjnr[jidx+3];
565 /* Sign of each element will be negative for non-real atoms.
566 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
567 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
569 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
570 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
571 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
572 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
573 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
574 j_coord_offsetA = DIM*jnrA;
575 j_coord_offsetB = DIM*jnrB;
576 j_coord_offsetC = DIM*jnrC;
577 j_coord_offsetD = DIM*jnrD;
579 /* load j atom coordinates */
580 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
581 x+j_coord_offsetC,x+j_coord_offsetD,
584 /* Calculate displacement vector */
585 dx00 = _mm_sub_ps(ix0,jx0);
586 dy00 = _mm_sub_ps(iy0,jy0);
587 dz00 = _mm_sub_ps(iz0,jz0);
589 /* Calculate squared distance and things based on it */
590 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
592 rinvsq00 = gmx_mm_inv_ps(rsq00);
594 /* Load parameters for j particles */
595 vdwjidx0A = 2*vdwtype[jnrA+0];
596 vdwjidx0B = 2*vdwtype[jnrB+0];
597 vdwjidx0C = 2*vdwtype[jnrC+0];
598 vdwjidx0D = 2*vdwtype[jnrD+0];
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
604 if (gmx_mm_any_lt(rsq00,rcutoff2))
607 /* Compute parameters for interactions between i and j atoms */
608 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
609 vdwparam+vdwioffset0+vdwjidx0B,
610 vdwparam+vdwioffset0+vdwjidx0C,
611 vdwparam+vdwioffset0+vdwjidx0D,
614 /* LENNARD-JONES DISPERSION/REPULSION */
616 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
617 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
619 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
623 fscal = _mm_and_ps(fscal,cutoff_mask);
625 fscal = _mm_andnot_ps(dummy_mask,fscal);
627 /* Update vectorial force */
628 fix0 = _mm_macc_ps(dx00,fscal,fix0);
629 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
630 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
632 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
633 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
634 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
635 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
636 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
637 _mm_mul_ps(dx00,fscal),
638 _mm_mul_ps(dy00,fscal),
639 _mm_mul_ps(dz00,fscal));
643 /* Inner loop uses 33 flops */
646 /* End of innermost loop */
648 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
649 f+i_coord_offset,fshift+i_shift_offset);
651 /* Increment number of inner iterations */
652 inneriter += j_index_end - j_index_start;
654 /* Outer loop uses 6 flops */
657 /* Increment number of outer iterations */
660 /* Update outer/inner flops */
662 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*33);