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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_128_fma_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_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;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128i ifour = _mm_set1_epi32(4);
104 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_vdw->data;
128 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_ps();
171 fiy0 = _mm_setzero_ps();
172 fiz0 = _mm_setzero_ps();
173 fix1 = _mm_setzero_ps();
174 fiy1 = _mm_setzero_ps();
175 fiz1 = _mm_setzero_ps();
176 fix2 = _mm_setzero_ps();
177 fiy2 = _mm_setzero_ps();
178 fiz2 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
182 vvdwsum = _mm_setzero_ps();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
188 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
195 j_coord_offsetC = DIM*jnrC;
196 j_coord_offsetD = DIM*jnrD;
198 /* load j atom coordinates */
199 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_ps(ix0,jx0);
205 dy00 = _mm_sub_ps(iy0,jy0);
206 dz00 = _mm_sub_ps(iz0,jz0);
207 dx10 = _mm_sub_ps(ix1,jx0);
208 dy10 = _mm_sub_ps(iy1,jy0);
209 dz10 = _mm_sub_ps(iz1,jz0);
210 dx20 = _mm_sub_ps(ix2,jx0);
211 dy20 = _mm_sub_ps(iy2,jy0);
212 dz20 = _mm_sub_ps(iz2,jz0);
214 /* Calculate squared distance and things based on it */
215 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
216 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
217 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
219 rinv00 = gmx_mm_invsqrt_ps(rsq00);
220 rinv10 = gmx_mm_invsqrt_ps(rsq10);
221 rinv20 = gmx_mm_invsqrt_ps(rsq20);
223 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
224 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
225 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 fjx0 = _mm_setzero_ps();
236 fjy0 = _mm_setzero_ps();
237 fjz0 = _mm_setzero_ps();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm_mul_ps(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm_mul_ps(iq0,jq0);
247 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
248 vdwparam+vdwioffset0+vdwjidx0B,
249 vdwparam+vdwioffset0+vdwjidx0C,
250 vdwparam+vdwioffset0+vdwjidx0D,
253 /* Calculate table index by multiplying r with table scale and truncate to integer */
254 rt = _mm_mul_ps(r00,vftabscale);
255 vfitab = _mm_cvttps_epi32(rt);
257 vfeps = _mm_frcz_ps(rt);
259 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
261 twovfeps = _mm_add_ps(vfeps,vfeps);
262 vfitab = _mm_slli_epi32(vfitab,3);
264 /* COULOMB ELECTROSTATICS */
265 velec = _mm_mul_ps(qq00,rinv00);
266 felec = _mm_mul_ps(velec,rinvsq00);
268 /* CUBIC SPLINE TABLE DISPERSION */
269 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
270 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
271 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
272 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
273 _MM_TRANSPOSE4_PS(Y,F,G,H);
274 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
275 VV = _mm_macc_ps(vfeps,Fp,Y);
276 vvdw6 = _mm_mul_ps(c6_00,VV);
277 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
278 fvdw6 = _mm_mul_ps(c6_00,FF);
280 /* CUBIC SPLINE TABLE REPULSION */
281 vfitab = _mm_add_epi32(vfitab,ifour);
282 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
283 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
284 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
285 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
286 _MM_TRANSPOSE4_PS(Y,F,G,H);
287 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
288 VV = _mm_macc_ps(vfeps,Fp,Y);
289 vvdw12 = _mm_mul_ps(c12_00,VV);
290 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
291 fvdw12 = _mm_mul_ps(c12_00,FF);
292 vvdw = _mm_add_ps(vvdw12,vvdw6);
293 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_ps(velecsum,velec);
297 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
299 fscal = _mm_add_ps(felec,fvdw);
301 /* Update vectorial force */
302 fix0 = _mm_macc_ps(dx00,fscal,fix0);
303 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
304 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
306 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
307 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
308 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 /* Compute parameters for interactions between i and j atoms */
315 qq10 = _mm_mul_ps(iq1,jq0);
317 /* COULOMB ELECTROSTATICS */
318 velec = _mm_mul_ps(qq10,rinv10);
319 felec = _mm_mul_ps(velec,rinvsq10);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velecsum = _mm_add_ps(velecsum,velec);
326 /* Update vectorial force */
327 fix1 = _mm_macc_ps(dx10,fscal,fix1);
328 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
329 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
331 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
332 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
333 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 /* Compute parameters for interactions between i and j atoms */
340 qq20 = _mm_mul_ps(iq2,jq0);
342 /* COULOMB ELECTROSTATICS */
343 velec = _mm_mul_ps(qq20,rinv20);
344 felec = _mm_mul_ps(velec,rinvsq20);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm_add_ps(velecsum,velec);
351 /* Update vectorial force */
352 fix2 = _mm_macc_ps(dx20,fscal,fix2);
353 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
354 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
356 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
357 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
358 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
360 fjptrA = f+j_coord_offsetA;
361 fjptrB = f+j_coord_offsetB;
362 fjptrC = f+j_coord_offsetC;
363 fjptrD = f+j_coord_offsetD;
365 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
367 /* Inner loop uses 128 flops */
373 /* Get j neighbor index, and coordinate index */
374 jnrlistA = jjnr[jidx];
375 jnrlistB = jjnr[jidx+1];
376 jnrlistC = jjnr[jidx+2];
377 jnrlistD = jjnr[jidx+3];
378 /* Sign of each element will be negative for non-real atoms.
379 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
380 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
382 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
383 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
384 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
385 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
386 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
387 j_coord_offsetA = DIM*jnrA;
388 j_coord_offsetB = DIM*jnrB;
389 j_coord_offsetC = DIM*jnrC;
390 j_coord_offsetD = DIM*jnrD;
392 /* load j atom coordinates */
393 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
394 x+j_coord_offsetC,x+j_coord_offsetD,
397 /* Calculate displacement vector */
398 dx00 = _mm_sub_ps(ix0,jx0);
399 dy00 = _mm_sub_ps(iy0,jy0);
400 dz00 = _mm_sub_ps(iz0,jz0);
401 dx10 = _mm_sub_ps(ix1,jx0);
402 dy10 = _mm_sub_ps(iy1,jy0);
403 dz10 = _mm_sub_ps(iz1,jz0);
404 dx20 = _mm_sub_ps(ix2,jx0);
405 dy20 = _mm_sub_ps(iy2,jy0);
406 dz20 = _mm_sub_ps(iz2,jz0);
408 /* Calculate squared distance and things based on it */
409 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
410 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
411 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
413 rinv00 = gmx_mm_invsqrt_ps(rsq00);
414 rinv10 = gmx_mm_invsqrt_ps(rsq10);
415 rinv20 = gmx_mm_invsqrt_ps(rsq20);
417 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
418 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
419 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
421 /* Load parameters for j particles */
422 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
423 charge+jnrC+0,charge+jnrD+0);
424 vdwjidx0A = 2*vdwtype[jnrA+0];
425 vdwjidx0B = 2*vdwtype[jnrB+0];
426 vdwjidx0C = 2*vdwtype[jnrC+0];
427 vdwjidx0D = 2*vdwtype[jnrD+0];
429 fjx0 = _mm_setzero_ps();
430 fjy0 = _mm_setzero_ps();
431 fjz0 = _mm_setzero_ps();
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 r00 = _mm_mul_ps(rsq00,rinv00);
438 r00 = _mm_andnot_ps(dummy_mask,r00);
440 /* Compute parameters for interactions between i and j atoms */
441 qq00 = _mm_mul_ps(iq0,jq0);
442 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
443 vdwparam+vdwioffset0+vdwjidx0B,
444 vdwparam+vdwioffset0+vdwjidx0C,
445 vdwparam+vdwioffset0+vdwjidx0D,
448 /* Calculate table index by multiplying r with table scale and truncate to integer */
449 rt = _mm_mul_ps(r00,vftabscale);
450 vfitab = _mm_cvttps_epi32(rt);
452 vfeps = _mm_frcz_ps(rt);
454 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
456 twovfeps = _mm_add_ps(vfeps,vfeps);
457 vfitab = _mm_slli_epi32(vfitab,3);
459 /* COULOMB ELECTROSTATICS */
460 velec = _mm_mul_ps(qq00,rinv00);
461 felec = _mm_mul_ps(velec,rinvsq00);
463 /* CUBIC SPLINE TABLE DISPERSION */
464 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
465 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
466 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
467 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
468 _MM_TRANSPOSE4_PS(Y,F,G,H);
469 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
470 VV = _mm_macc_ps(vfeps,Fp,Y);
471 vvdw6 = _mm_mul_ps(c6_00,VV);
472 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
473 fvdw6 = _mm_mul_ps(c6_00,FF);
475 /* CUBIC SPLINE TABLE REPULSION */
476 vfitab = _mm_add_epi32(vfitab,ifour);
477 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
478 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
479 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
480 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
481 _MM_TRANSPOSE4_PS(Y,F,G,H);
482 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
483 VV = _mm_macc_ps(vfeps,Fp,Y);
484 vvdw12 = _mm_mul_ps(c12_00,VV);
485 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
486 fvdw12 = _mm_mul_ps(c12_00,FF);
487 vvdw = _mm_add_ps(vvdw12,vvdw6);
488 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velec = _mm_andnot_ps(dummy_mask,velec);
492 velecsum = _mm_add_ps(velecsum,velec);
493 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
494 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
496 fscal = _mm_add_ps(felec,fvdw);
498 fscal = _mm_andnot_ps(dummy_mask,fscal);
500 /* Update vectorial force */
501 fix0 = _mm_macc_ps(dx00,fscal,fix0);
502 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
503 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
505 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
506 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
507 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 /* Compute parameters for interactions between i and j atoms */
514 qq10 = _mm_mul_ps(iq1,jq0);
516 /* COULOMB ELECTROSTATICS */
517 velec = _mm_mul_ps(qq10,rinv10);
518 felec = _mm_mul_ps(velec,rinvsq10);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _mm_andnot_ps(dummy_mask,velec);
522 velecsum = _mm_add_ps(velecsum,velec);
526 fscal = _mm_andnot_ps(dummy_mask,fscal);
528 /* Update vectorial force */
529 fix1 = _mm_macc_ps(dx10,fscal,fix1);
530 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
531 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
533 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
534 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
535 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 /* Compute parameters for interactions between i and j atoms */
542 qq20 = _mm_mul_ps(iq2,jq0);
544 /* COULOMB ELECTROSTATICS */
545 velec = _mm_mul_ps(qq20,rinv20);
546 felec = _mm_mul_ps(velec,rinvsq20);
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _mm_andnot_ps(dummy_mask,velec);
550 velecsum = _mm_add_ps(velecsum,velec);
554 fscal = _mm_andnot_ps(dummy_mask,fscal);
556 /* Update vectorial force */
557 fix2 = _mm_macc_ps(dx20,fscal,fix2);
558 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
559 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
561 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
562 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
563 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
565 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
566 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
567 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
568 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
570 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
572 /* Inner loop uses 129 flops */
575 /* End of innermost loop */
577 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
578 f+i_coord_offset,fshift+i_shift_offset);
581 /* Update potential energies */
582 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
583 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
585 /* Increment number of inner iterations */
586 inneriter += j_index_end - j_index_start;
588 /* Outer loop uses 20 flops */
591 /* Increment number of outer iterations */
594 /* Update outer/inner flops */
596 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
599 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_128_fma_single
600 * Electrostatics interaction: Coulomb
601 * VdW interaction: CubicSplineTable
602 * Geometry: Water3-Particle
603 * Calculate force/pot: Force
606 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_128_fma_single
607 (t_nblist * gmx_restrict nlist,
608 rvec * gmx_restrict xx,
609 rvec * gmx_restrict ff,
610 t_forcerec * gmx_restrict fr,
611 t_mdatoms * gmx_restrict mdatoms,
612 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
613 t_nrnb * gmx_restrict nrnb)
615 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
616 * just 0 for non-waters.
617 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
618 * jnr indices corresponding to data put in the four positions in the SIMD register.
620 int i_shift_offset,i_coord_offset,outeriter,inneriter;
621 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
622 int jnrA,jnrB,jnrC,jnrD;
623 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
624 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
625 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
627 real *shiftvec,*fshift,*x,*f;
628 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
630 __m128 fscal,rcutoff,rcutoff2,jidxall;
632 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
634 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
636 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
637 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
638 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
639 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
640 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
641 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
642 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
645 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
648 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
649 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
651 __m128i ifour = _mm_set1_epi32(4);
652 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
654 __m128 dummy_mask,cutoff_mask;
655 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
656 __m128 one = _mm_set1_ps(1.0);
657 __m128 two = _mm_set1_ps(2.0);
663 jindex = nlist->jindex;
665 shiftidx = nlist->shift;
667 shiftvec = fr->shift_vec[0];
668 fshift = fr->fshift[0];
669 facel = _mm_set1_ps(fr->epsfac);
670 charge = mdatoms->chargeA;
671 nvdwtype = fr->ntype;
673 vdwtype = mdatoms->typeA;
675 vftab = kernel_data->table_vdw->data;
676 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
678 /* Setup water-specific parameters */
679 inr = nlist->iinr[0];
680 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
681 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
682 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
683 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
685 /* Avoid stupid compiler warnings */
686 jnrA = jnrB = jnrC = jnrD = 0;
695 for(iidx=0;iidx<4*DIM;iidx++)
700 /* Start outer loop over neighborlists */
701 for(iidx=0; iidx<nri; iidx++)
703 /* Load shift vector for this list */
704 i_shift_offset = DIM*shiftidx[iidx];
706 /* Load limits for loop over neighbors */
707 j_index_start = jindex[iidx];
708 j_index_end = jindex[iidx+1];
710 /* Get outer coordinate index */
712 i_coord_offset = DIM*inr;
714 /* Load i particle coords and add shift vector */
715 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
716 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
718 fix0 = _mm_setzero_ps();
719 fiy0 = _mm_setzero_ps();
720 fiz0 = _mm_setzero_ps();
721 fix1 = _mm_setzero_ps();
722 fiy1 = _mm_setzero_ps();
723 fiz1 = _mm_setzero_ps();
724 fix2 = _mm_setzero_ps();
725 fiy2 = _mm_setzero_ps();
726 fiz2 = _mm_setzero_ps();
728 /* Start inner kernel loop */
729 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
732 /* Get j neighbor index, and coordinate index */
737 j_coord_offsetA = DIM*jnrA;
738 j_coord_offsetB = DIM*jnrB;
739 j_coord_offsetC = DIM*jnrC;
740 j_coord_offsetD = DIM*jnrD;
742 /* load j atom coordinates */
743 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
744 x+j_coord_offsetC,x+j_coord_offsetD,
747 /* Calculate displacement vector */
748 dx00 = _mm_sub_ps(ix0,jx0);
749 dy00 = _mm_sub_ps(iy0,jy0);
750 dz00 = _mm_sub_ps(iz0,jz0);
751 dx10 = _mm_sub_ps(ix1,jx0);
752 dy10 = _mm_sub_ps(iy1,jy0);
753 dz10 = _mm_sub_ps(iz1,jz0);
754 dx20 = _mm_sub_ps(ix2,jx0);
755 dy20 = _mm_sub_ps(iy2,jy0);
756 dz20 = _mm_sub_ps(iz2,jz0);
758 /* Calculate squared distance and things based on it */
759 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
760 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
761 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
763 rinv00 = gmx_mm_invsqrt_ps(rsq00);
764 rinv10 = gmx_mm_invsqrt_ps(rsq10);
765 rinv20 = gmx_mm_invsqrt_ps(rsq20);
767 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
768 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
769 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
771 /* Load parameters for j particles */
772 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
773 charge+jnrC+0,charge+jnrD+0);
774 vdwjidx0A = 2*vdwtype[jnrA+0];
775 vdwjidx0B = 2*vdwtype[jnrB+0];
776 vdwjidx0C = 2*vdwtype[jnrC+0];
777 vdwjidx0D = 2*vdwtype[jnrD+0];
779 fjx0 = _mm_setzero_ps();
780 fjy0 = _mm_setzero_ps();
781 fjz0 = _mm_setzero_ps();
783 /**************************
784 * CALCULATE INTERACTIONS *
785 **************************/
787 r00 = _mm_mul_ps(rsq00,rinv00);
789 /* Compute parameters for interactions between i and j atoms */
790 qq00 = _mm_mul_ps(iq0,jq0);
791 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
792 vdwparam+vdwioffset0+vdwjidx0B,
793 vdwparam+vdwioffset0+vdwjidx0C,
794 vdwparam+vdwioffset0+vdwjidx0D,
797 /* Calculate table index by multiplying r with table scale and truncate to integer */
798 rt = _mm_mul_ps(r00,vftabscale);
799 vfitab = _mm_cvttps_epi32(rt);
801 vfeps = _mm_frcz_ps(rt);
803 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
805 twovfeps = _mm_add_ps(vfeps,vfeps);
806 vfitab = _mm_slli_epi32(vfitab,3);
808 /* COULOMB ELECTROSTATICS */
809 velec = _mm_mul_ps(qq00,rinv00);
810 felec = _mm_mul_ps(velec,rinvsq00);
812 /* CUBIC SPLINE TABLE DISPERSION */
813 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
814 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
815 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
816 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
817 _MM_TRANSPOSE4_PS(Y,F,G,H);
818 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
819 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
820 fvdw6 = _mm_mul_ps(c6_00,FF);
822 /* CUBIC SPLINE TABLE REPULSION */
823 vfitab = _mm_add_epi32(vfitab,ifour);
824 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
825 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
826 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
827 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
828 _MM_TRANSPOSE4_PS(Y,F,G,H);
829 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
830 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
831 fvdw12 = _mm_mul_ps(c12_00,FF);
832 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
834 fscal = _mm_add_ps(felec,fvdw);
836 /* Update vectorial force */
837 fix0 = _mm_macc_ps(dx00,fscal,fix0);
838 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
839 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
841 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
842 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
843 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 /* Compute parameters for interactions between i and j atoms */
850 qq10 = _mm_mul_ps(iq1,jq0);
852 /* COULOMB ELECTROSTATICS */
853 velec = _mm_mul_ps(qq10,rinv10);
854 felec = _mm_mul_ps(velec,rinvsq10);
858 /* Update vectorial force */
859 fix1 = _mm_macc_ps(dx10,fscal,fix1);
860 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
861 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
863 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
864 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
865 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
867 /**************************
868 * CALCULATE INTERACTIONS *
869 **************************/
871 /* Compute parameters for interactions between i and j atoms */
872 qq20 = _mm_mul_ps(iq2,jq0);
874 /* COULOMB ELECTROSTATICS */
875 velec = _mm_mul_ps(qq20,rinv20);
876 felec = _mm_mul_ps(velec,rinvsq20);
880 /* Update vectorial force */
881 fix2 = _mm_macc_ps(dx20,fscal,fix2);
882 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
883 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
885 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
886 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
887 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
889 fjptrA = f+j_coord_offsetA;
890 fjptrB = f+j_coord_offsetB;
891 fjptrC = f+j_coord_offsetC;
892 fjptrD = f+j_coord_offsetD;
894 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
896 /* Inner loop uses 117 flops */
902 /* Get j neighbor index, and coordinate index */
903 jnrlistA = jjnr[jidx];
904 jnrlistB = jjnr[jidx+1];
905 jnrlistC = jjnr[jidx+2];
906 jnrlistD = jjnr[jidx+3];
907 /* Sign of each element will be negative for non-real atoms.
908 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
909 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
911 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
912 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
913 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
914 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
915 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
916 j_coord_offsetA = DIM*jnrA;
917 j_coord_offsetB = DIM*jnrB;
918 j_coord_offsetC = DIM*jnrC;
919 j_coord_offsetD = DIM*jnrD;
921 /* load j atom coordinates */
922 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
923 x+j_coord_offsetC,x+j_coord_offsetD,
926 /* Calculate displacement vector */
927 dx00 = _mm_sub_ps(ix0,jx0);
928 dy00 = _mm_sub_ps(iy0,jy0);
929 dz00 = _mm_sub_ps(iz0,jz0);
930 dx10 = _mm_sub_ps(ix1,jx0);
931 dy10 = _mm_sub_ps(iy1,jy0);
932 dz10 = _mm_sub_ps(iz1,jz0);
933 dx20 = _mm_sub_ps(ix2,jx0);
934 dy20 = _mm_sub_ps(iy2,jy0);
935 dz20 = _mm_sub_ps(iz2,jz0);
937 /* Calculate squared distance and things based on it */
938 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
939 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
940 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
942 rinv00 = gmx_mm_invsqrt_ps(rsq00);
943 rinv10 = gmx_mm_invsqrt_ps(rsq10);
944 rinv20 = gmx_mm_invsqrt_ps(rsq20);
946 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
947 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
948 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
950 /* Load parameters for j particles */
951 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
952 charge+jnrC+0,charge+jnrD+0);
953 vdwjidx0A = 2*vdwtype[jnrA+0];
954 vdwjidx0B = 2*vdwtype[jnrB+0];
955 vdwjidx0C = 2*vdwtype[jnrC+0];
956 vdwjidx0D = 2*vdwtype[jnrD+0];
958 fjx0 = _mm_setzero_ps();
959 fjy0 = _mm_setzero_ps();
960 fjz0 = _mm_setzero_ps();
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 r00 = _mm_mul_ps(rsq00,rinv00);
967 r00 = _mm_andnot_ps(dummy_mask,r00);
969 /* Compute parameters for interactions between i and j atoms */
970 qq00 = _mm_mul_ps(iq0,jq0);
971 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
972 vdwparam+vdwioffset0+vdwjidx0B,
973 vdwparam+vdwioffset0+vdwjidx0C,
974 vdwparam+vdwioffset0+vdwjidx0D,
977 /* Calculate table index by multiplying r with table scale and truncate to integer */
978 rt = _mm_mul_ps(r00,vftabscale);
979 vfitab = _mm_cvttps_epi32(rt);
981 vfeps = _mm_frcz_ps(rt);
983 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
985 twovfeps = _mm_add_ps(vfeps,vfeps);
986 vfitab = _mm_slli_epi32(vfitab,3);
988 /* COULOMB ELECTROSTATICS */
989 velec = _mm_mul_ps(qq00,rinv00);
990 felec = _mm_mul_ps(velec,rinvsq00);
992 /* CUBIC SPLINE TABLE DISPERSION */
993 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
994 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
995 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
996 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
997 _MM_TRANSPOSE4_PS(Y,F,G,H);
998 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
999 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1000 fvdw6 = _mm_mul_ps(c6_00,FF);
1002 /* CUBIC SPLINE TABLE REPULSION */
1003 vfitab = _mm_add_epi32(vfitab,ifour);
1004 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1005 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1006 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1007 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1008 _MM_TRANSPOSE4_PS(Y,F,G,H);
1009 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1010 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1011 fvdw12 = _mm_mul_ps(c12_00,FF);
1012 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1014 fscal = _mm_add_ps(felec,fvdw);
1016 fscal = _mm_andnot_ps(dummy_mask,fscal);
1018 /* Update vectorial force */
1019 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1020 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1021 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1023 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1024 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1025 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1027 /**************************
1028 * CALCULATE INTERACTIONS *
1029 **************************/
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq10 = _mm_mul_ps(iq1,jq0);
1034 /* COULOMB ELECTROSTATICS */
1035 velec = _mm_mul_ps(qq10,rinv10);
1036 felec = _mm_mul_ps(velec,rinvsq10);
1040 fscal = _mm_andnot_ps(dummy_mask,fscal);
1042 /* Update vectorial force */
1043 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1044 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1045 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1047 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1048 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1049 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 /* Compute parameters for interactions between i and j atoms */
1056 qq20 = _mm_mul_ps(iq2,jq0);
1058 /* COULOMB ELECTROSTATICS */
1059 velec = _mm_mul_ps(qq20,rinv20);
1060 felec = _mm_mul_ps(velec,rinvsq20);
1064 fscal = _mm_andnot_ps(dummy_mask,fscal);
1066 /* Update vectorial force */
1067 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1068 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1069 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1071 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1072 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1073 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1075 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1076 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1077 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1078 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1080 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1082 /* Inner loop uses 118 flops */
1085 /* End of innermost loop */
1087 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1088 f+i_coord_offset,fshift+i_shift_offset);
1090 /* Increment number of inner iterations */
1091 inneriter += j_index_end - j_index_start;
1093 /* Outer loop uses 18 flops */
1096 /* Increment number of outer iterations */
1099 /* Update outer/inner flops */
1101 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);