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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
100 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
104 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
106 __m128i ifour = _mm_set1_epi32(4);
107 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
109 __m256d dummy_mask,cutoff_mask;
110 __m128 tmpmask0,tmpmask1;
111 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
112 __m256d one = _mm256_set1_pd(1.0);
113 __m256d two = _mm256_set1_pd(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm256_set1_pd(fr->epsfac);
126 charge = mdatoms->chargeA;
127 krf = _mm256_set1_pd(fr->ic->k_rf);
128 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
129 crf = _mm256_set1_pd(fr->ic->c_rf);
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_vdw->data;
135 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
140 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
141 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
142 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
144 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
145 rcutoff_scalar = fr->rcoulomb;
146 rcutoff = _mm256_set1_pd(rcutoff_scalar);
147 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
149 /* Avoid stupid compiler warnings */
150 jnrA = jnrB = jnrC = jnrD = 0;
159 for(iidx=0;iidx<4*DIM;iidx++)
164 /* Start outer loop over neighborlists */
165 for(iidx=0; iidx<nri; iidx++)
167 /* Load shift vector for this list */
168 i_shift_offset = DIM*shiftidx[iidx];
170 /* Load limits for loop over neighbors */
171 j_index_start = jindex[iidx];
172 j_index_end = jindex[iidx+1];
174 /* Get outer coordinate index */
176 i_coord_offset = DIM*inr;
178 /* Load i particle coords and add shift vector */
179 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
180 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
182 fix0 = _mm256_setzero_pd();
183 fiy0 = _mm256_setzero_pd();
184 fiz0 = _mm256_setzero_pd();
185 fix1 = _mm256_setzero_pd();
186 fiy1 = _mm256_setzero_pd();
187 fiz1 = _mm256_setzero_pd();
188 fix2 = _mm256_setzero_pd();
189 fiy2 = _mm256_setzero_pd();
190 fiz2 = _mm256_setzero_pd();
192 /* Reset potential sums */
193 velecsum = _mm256_setzero_pd();
194 vvdwsum = _mm256_setzero_pd();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
200 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
210 /* load j atom coordinates */
211 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
212 x+j_coord_offsetC,x+j_coord_offsetD,
215 /* Calculate displacement vector */
216 dx00 = _mm256_sub_pd(ix0,jx0);
217 dy00 = _mm256_sub_pd(iy0,jy0);
218 dz00 = _mm256_sub_pd(iz0,jz0);
219 dx10 = _mm256_sub_pd(ix1,jx0);
220 dy10 = _mm256_sub_pd(iy1,jy0);
221 dz10 = _mm256_sub_pd(iz1,jz0);
222 dx20 = _mm256_sub_pd(ix2,jx0);
223 dy20 = _mm256_sub_pd(iy2,jy0);
224 dz20 = _mm256_sub_pd(iz2,jz0);
226 /* Calculate squared distance and things based on it */
227 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
228 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
229 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
231 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
232 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
233 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
235 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
236 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
237 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
239 /* Load parameters for j particles */
240 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
241 charge+jnrC+0,charge+jnrD+0);
242 vdwjidx0A = 2*vdwtype[jnrA+0];
243 vdwjidx0B = 2*vdwtype[jnrB+0];
244 vdwjidx0C = 2*vdwtype[jnrC+0];
245 vdwjidx0D = 2*vdwtype[jnrD+0];
247 fjx0 = _mm256_setzero_pd();
248 fjy0 = _mm256_setzero_pd();
249 fjz0 = _mm256_setzero_pd();
251 /**************************
252 * CALCULATE INTERACTIONS *
253 **************************/
255 if (gmx_mm256_any_lt(rsq00,rcutoff2))
258 r00 = _mm256_mul_pd(rsq00,rinv00);
260 /* Compute parameters for interactions between i and j atoms */
261 qq00 = _mm256_mul_pd(iq0,jq0);
262 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
263 vdwioffsetptr0+vdwjidx0B,
264 vdwioffsetptr0+vdwjidx0C,
265 vdwioffsetptr0+vdwjidx0D,
268 /* Calculate table index by multiplying r with table scale and truncate to integer */
269 rt = _mm256_mul_pd(r00,vftabscale);
270 vfitab = _mm256_cvttpd_epi32(rt);
271 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
272 vfitab = _mm_slli_epi32(vfitab,3);
274 /* REACTION-FIELD ELECTROSTATICS */
275 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
276 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
278 /* CUBIC SPLINE TABLE DISPERSION */
279 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
280 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
281 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
282 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
283 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
284 Heps = _mm256_mul_pd(vfeps,H);
285 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
286 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
287 vvdw6 = _mm256_mul_pd(c6_00,VV);
288 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
289 fvdw6 = _mm256_mul_pd(c6_00,FF);
291 /* CUBIC SPLINE TABLE REPULSION */
292 vfitab = _mm_add_epi32(vfitab,ifour);
293 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
294 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
295 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
296 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
297 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
298 Heps = _mm256_mul_pd(vfeps,H);
299 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
300 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
301 vvdw12 = _mm256_mul_pd(c12_00,VV);
302 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
303 fvdw12 = _mm256_mul_pd(c12_00,FF);
304 vvdw = _mm256_add_pd(vvdw12,vvdw6);
305 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
307 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 velec = _mm256_and_pd(velec,cutoff_mask);
311 velecsum = _mm256_add_pd(velecsum,velec);
312 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
313 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
315 fscal = _mm256_add_pd(felec,fvdw);
317 fscal = _mm256_and_pd(fscal,cutoff_mask);
319 /* Calculate temporary vectorial force */
320 tx = _mm256_mul_pd(fscal,dx00);
321 ty = _mm256_mul_pd(fscal,dy00);
322 tz = _mm256_mul_pd(fscal,dz00);
324 /* Update vectorial force */
325 fix0 = _mm256_add_pd(fix0,tx);
326 fiy0 = _mm256_add_pd(fiy0,ty);
327 fiz0 = _mm256_add_pd(fiz0,tz);
329 fjx0 = _mm256_add_pd(fjx0,tx);
330 fjy0 = _mm256_add_pd(fjy0,ty);
331 fjz0 = _mm256_add_pd(fjz0,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 if (gmx_mm256_any_lt(rsq10,rcutoff2))
342 /* Compute parameters for interactions between i and j atoms */
343 qq10 = _mm256_mul_pd(iq1,jq0);
345 /* REACTION-FIELD ELECTROSTATICS */
346 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
347 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
349 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velec = _mm256_and_pd(velec,cutoff_mask);
353 velecsum = _mm256_add_pd(velecsum,velec);
357 fscal = _mm256_and_pd(fscal,cutoff_mask);
359 /* Calculate temporary vectorial force */
360 tx = _mm256_mul_pd(fscal,dx10);
361 ty = _mm256_mul_pd(fscal,dy10);
362 tz = _mm256_mul_pd(fscal,dz10);
364 /* Update vectorial force */
365 fix1 = _mm256_add_pd(fix1,tx);
366 fiy1 = _mm256_add_pd(fiy1,ty);
367 fiz1 = _mm256_add_pd(fiz1,tz);
369 fjx0 = _mm256_add_pd(fjx0,tx);
370 fjy0 = _mm256_add_pd(fjy0,ty);
371 fjz0 = _mm256_add_pd(fjz0,tz);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 if (gmx_mm256_any_lt(rsq20,rcutoff2))
382 /* Compute parameters for interactions between i and j atoms */
383 qq20 = _mm256_mul_pd(iq2,jq0);
385 /* REACTION-FIELD ELECTROSTATICS */
386 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
387 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
389 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velec = _mm256_and_pd(velec,cutoff_mask);
393 velecsum = _mm256_add_pd(velecsum,velec);
397 fscal = _mm256_and_pd(fscal,cutoff_mask);
399 /* Calculate temporary vectorial force */
400 tx = _mm256_mul_pd(fscal,dx20);
401 ty = _mm256_mul_pd(fscal,dy20);
402 tz = _mm256_mul_pd(fscal,dz20);
404 /* Update vectorial force */
405 fix2 = _mm256_add_pd(fix2,tx);
406 fiy2 = _mm256_add_pd(fiy2,ty);
407 fiz2 = _mm256_add_pd(fiz2,tz);
409 fjx0 = _mm256_add_pd(fjx0,tx);
410 fjy0 = _mm256_add_pd(fjy0,ty);
411 fjz0 = _mm256_add_pd(fjz0,tz);
415 fjptrA = f+j_coord_offsetA;
416 fjptrB = f+j_coord_offsetB;
417 fjptrC = f+j_coord_offsetC;
418 fjptrD = f+j_coord_offsetD;
420 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
422 /* Inner loop uses 147 flops */
428 /* Get j neighbor index, and coordinate index */
429 jnrlistA = jjnr[jidx];
430 jnrlistB = jjnr[jidx+1];
431 jnrlistC = jjnr[jidx+2];
432 jnrlistD = jjnr[jidx+3];
433 /* Sign of each element will be negative for non-real atoms.
434 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
435 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
437 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
439 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
440 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
441 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
443 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
444 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
445 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
446 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
447 j_coord_offsetA = DIM*jnrA;
448 j_coord_offsetB = DIM*jnrB;
449 j_coord_offsetC = DIM*jnrC;
450 j_coord_offsetD = DIM*jnrD;
452 /* load j atom coordinates */
453 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
454 x+j_coord_offsetC,x+j_coord_offsetD,
457 /* Calculate displacement vector */
458 dx00 = _mm256_sub_pd(ix0,jx0);
459 dy00 = _mm256_sub_pd(iy0,jy0);
460 dz00 = _mm256_sub_pd(iz0,jz0);
461 dx10 = _mm256_sub_pd(ix1,jx0);
462 dy10 = _mm256_sub_pd(iy1,jy0);
463 dz10 = _mm256_sub_pd(iz1,jz0);
464 dx20 = _mm256_sub_pd(ix2,jx0);
465 dy20 = _mm256_sub_pd(iy2,jy0);
466 dz20 = _mm256_sub_pd(iz2,jz0);
468 /* Calculate squared distance and things based on it */
469 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
470 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
471 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
473 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
474 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
475 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
477 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
478 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
479 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
481 /* Load parameters for j particles */
482 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
483 charge+jnrC+0,charge+jnrD+0);
484 vdwjidx0A = 2*vdwtype[jnrA+0];
485 vdwjidx0B = 2*vdwtype[jnrB+0];
486 vdwjidx0C = 2*vdwtype[jnrC+0];
487 vdwjidx0D = 2*vdwtype[jnrD+0];
489 fjx0 = _mm256_setzero_pd();
490 fjy0 = _mm256_setzero_pd();
491 fjz0 = _mm256_setzero_pd();
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 if (gmx_mm256_any_lt(rsq00,rcutoff2))
500 r00 = _mm256_mul_pd(rsq00,rinv00);
501 r00 = _mm256_andnot_pd(dummy_mask,r00);
503 /* Compute parameters for interactions between i and j atoms */
504 qq00 = _mm256_mul_pd(iq0,jq0);
505 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
506 vdwioffsetptr0+vdwjidx0B,
507 vdwioffsetptr0+vdwjidx0C,
508 vdwioffsetptr0+vdwjidx0D,
511 /* Calculate table index by multiplying r with table scale and truncate to integer */
512 rt = _mm256_mul_pd(r00,vftabscale);
513 vfitab = _mm256_cvttpd_epi32(rt);
514 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
515 vfitab = _mm_slli_epi32(vfitab,3);
517 /* REACTION-FIELD ELECTROSTATICS */
518 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
519 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
521 /* CUBIC SPLINE TABLE DISPERSION */
522 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
523 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
524 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
525 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
526 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
527 Heps = _mm256_mul_pd(vfeps,H);
528 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
529 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
530 vvdw6 = _mm256_mul_pd(c6_00,VV);
531 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
532 fvdw6 = _mm256_mul_pd(c6_00,FF);
534 /* CUBIC SPLINE TABLE REPULSION */
535 vfitab = _mm_add_epi32(vfitab,ifour);
536 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
537 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
538 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
539 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
540 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
541 Heps = _mm256_mul_pd(vfeps,H);
542 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
543 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
544 vvdw12 = _mm256_mul_pd(c12_00,VV);
545 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
546 fvdw12 = _mm256_mul_pd(c12_00,FF);
547 vvdw = _mm256_add_pd(vvdw12,vvdw6);
548 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
550 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
552 /* Update potential sum for this i atom from the interaction with this j atom. */
553 velec = _mm256_and_pd(velec,cutoff_mask);
554 velec = _mm256_andnot_pd(dummy_mask,velec);
555 velecsum = _mm256_add_pd(velecsum,velec);
556 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
557 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
558 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
560 fscal = _mm256_add_pd(felec,fvdw);
562 fscal = _mm256_and_pd(fscal,cutoff_mask);
564 fscal = _mm256_andnot_pd(dummy_mask,fscal);
566 /* Calculate temporary vectorial force */
567 tx = _mm256_mul_pd(fscal,dx00);
568 ty = _mm256_mul_pd(fscal,dy00);
569 tz = _mm256_mul_pd(fscal,dz00);
571 /* Update vectorial force */
572 fix0 = _mm256_add_pd(fix0,tx);
573 fiy0 = _mm256_add_pd(fiy0,ty);
574 fiz0 = _mm256_add_pd(fiz0,tz);
576 fjx0 = _mm256_add_pd(fjx0,tx);
577 fjy0 = _mm256_add_pd(fjy0,ty);
578 fjz0 = _mm256_add_pd(fjz0,tz);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 if (gmx_mm256_any_lt(rsq10,rcutoff2))
589 /* Compute parameters for interactions between i and j atoms */
590 qq10 = _mm256_mul_pd(iq1,jq0);
592 /* REACTION-FIELD ELECTROSTATICS */
593 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
594 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
596 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velec = _mm256_and_pd(velec,cutoff_mask);
600 velec = _mm256_andnot_pd(dummy_mask,velec);
601 velecsum = _mm256_add_pd(velecsum,velec);
605 fscal = _mm256_and_pd(fscal,cutoff_mask);
607 fscal = _mm256_andnot_pd(dummy_mask,fscal);
609 /* Calculate temporary vectorial force */
610 tx = _mm256_mul_pd(fscal,dx10);
611 ty = _mm256_mul_pd(fscal,dy10);
612 tz = _mm256_mul_pd(fscal,dz10);
614 /* Update vectorial force */
615 fix1 = _mm256_add_pd(fix1,tx);
616 fiy1 = _mm256_add_pd(fiy1,ty);
617 fiz1 = _mm256_add_pd(fiz1,tz);
619 fjx0 = _mm256_add_pd(fjx0,tx);
620 fjy0 = _mm256_add_pd(fjy0,ty);
621 fjz0 = _mm256_add_pd(fjz0,tz);
625 /**************************
626 * CALCULATE INTERACTIONS *
627 **************************/
629 if (gmx_mm256_any_lt(rsq20,rcutoff2))
632 /* Compute parameters for interactions between i and j atoms */
633 qq20 = _mm256_mul_pd(iq2,jq0);
635 /* REACTION-FIELD ELECTROSTATICS */
636 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
637 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
639 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
641 /* Update potential sum for this i atom from the interaction with this j atom. */
642 velec = _mm256_and_pd(velec,cutoff_mask);
643 velec = _mm256_andnot_pd(dummy_mask,velec);
644 velecsum = _mm256_add_pd(velecsum,velec);
648 fscal = _mm256_and_pd(fscal,cutoff_mask);
650 fscal = _mm256_andnot_pd(dummy_mask,fscal);
652 /* Calculate temporary vectorial force */
653 tx = _mm256_mul_pd(fscal,dx20);
654 ty = _mm256_mul_pd(fscal,dy20);
655 tz = _mm256_mul_pd(fscal,dz20);
657 /* Update vectorial force */
658 fix2 = _mm256_add_pd(fix2,tx);
659 fiy2 = _mm256_add_pd(fiy2,ty);
660 fiz2 = _mm256_add_pd(fiz2,tz);
662 fjx0 = _mm256_add_pd(fjx0,tx);
663 fjy0 = _mm256_add_pd(fjy0,ty);
664 fjz0 = _mm256_add_pd(fjz0,tz);
668 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
669 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
670 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
671 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
673 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
675 /* Inner loop uses 148 flops */
678 /* End of innermost loop */
680 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
681 f+i_coord_offset,fshift+i_shift_offset);
684 /* Update potential energies */
685 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
686 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
688 /* Increment number of inner iterations */
689 inneriter += j_index_end - j_index_start;
691 /* Outer loop uses 20 flops */
694 /* Increment number of outer iterations */
697 /* Update outer/inner flops */
699 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*148);
702 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_double
703 * Electrostatics interaction: ReactionField
704 * VdW interaction: CubicSplineTable
705 * Geometry: Water3-Particle
706 * Calculate force/pot: Force
709 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_double
710 (t_nblist * gmx_restrict nlist,
711 rvec * gmx_restrict xx,
712 rvec * gmx_restrict ff,
713 t_forcerec * gmx_restrict fr,
714 t_mdatoms * gmx_restrict mdatoms,
715 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
716 t_nrnb * gmx_restrict nrnb)
718 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
719 * just 0 for non-waters.
720 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
721 * jnr indices corresponding to data put in the four positions in the SIMD register.
723 int i_shift_offset,i_coord_offset,outeriter,inneriter;
724 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
725 int jnrA,jnrB,jnrC,jnrD;
726 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
727 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
728 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
729 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
731 real *shiftvec,*fshift,*x,*f;
732 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
734 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
735 real * vdwioffsetptr0;
736 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
737 real * vdwioffsetptr1;
738 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
739 real * vdwioffsetptr2;
740 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
741 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
742 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
743 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
744 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
745 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
746 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
749 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
752 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
753 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
755 __m128i ifour = _mm_set1_epi32(4);
756 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
758 __m256d dummy_mask,cutoff_mask;
759 __m128 tmpmask0,tmpmask1;
760 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
761 __m256d one = _mm256_set1_pd(1.0);
762 __m256d two = _mm256_set1_pd(2.0);
768 jindex = nlist->jindex;
770 shiftidx = nlist->shift;
772 shiftvec = fr->shift_vec[0];
773 fshift = fr->fshift[0];
774 facel = _mm256_set1_pd(fr->epsfac);
775 charge = mdatoms->chargeA;
776 krf = _mm256_set1_pd(fr->ic->k_rf);
777 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
778 crf = _mm256_set1_pd(fr->ic->c_rf);
779 nvdwtype = fr->ntype;
781 vdwtype = mdatoms->typeA;
783 vftab = kernel_data->table_vdw->data;
784 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
786 /* Setup water-specific parameters */
787 inr = nlist->iinr[0];
788 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
789 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
790 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
791 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
793 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
794 rcutoff_scalar = fr->rcoulomb;
795 rcutoff = _mm256_set1_pd(rcutoff_scalar);
796 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
798 /* Avoid stupid compiler warnings */
799 jnrA = jnrB = jnrC = jnrD = 0;
808 for(iidx=0;iidx<4*DIM;iidx++)
813 /* Start outer loop over neighborlists */
814 for(iidx=0; iidx<nri; iidx++)
816 /* Load shift vector for this list */
817 i_shift_offset = DIM*shiftidx[iidx];
819 /* Load limits for loop over neighbors */
820 j_index_start = jindex[iidx];
821 j_index_end = jindex[iidx+1];
823 /* Get outer coordinate index */
825 i_coord_offset = DIM*inr;
827 /* Load i particle coords and add shift vector */
828 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
829 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
831 fix0 = _mm256_setzero_pd();
832 fiy0 = _mm256_setzero_pd();
833 fiz0 = _mm256_setzero_pd();
834 fix1 = _mm256_setzero_pd();
835 fiy1 = _mm256_setzero_pd();
836 fiz1 = _mm256_setzero_pd();
837 fix2 = _mm256_setzero_pd();
838 fiy2 = _mm256_setzero_pd();
839 fiz2 = _mm256_setzero_pd();
841 /* Start inner kernel loop */
842 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
845 /* Get j neighbor index, and coordinate index */
850 j_coord_offsetA = DIM*jnrA;
851 j_coord_offsetB = DIM*jnrB;
852 j_coord_offsetC = DIM*jnrC;
853 j_coord_offsetD = DIM*jnrD;
855 /* load j atom coordinates */
856 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
857 x+j_coord_offsetC,x+j_coord_offsetD,
860 /* Calculate displacement vector */
861 dx00 = _mm256_sub_pd(ix0,jx0);
862 dy00 = _mm256_sub_pd(iy0,jy0);
863 dz00 = _mm256_sub_pd(iz0,jz0);
864 dx10 = _mm256_sub_pd(ix1,jx0);
865 dy10 = _mm256_sub_pd(iy1,jy0);
866 dz10 = _mm256_sub_pd(iz1,jz0);
867 dx20 = _mm256_sub_pd(ix2,jx0);
868 dy20 = _mm256_sub_pd(iy2,jy0);
869 dz20 = _mm256_sub_pd(iz2,jz0);
871 /* Calculate squared distance and things based on it */
872 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
873 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
874 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
876 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
877 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
878 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
880 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
881 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
882 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
884 /* Load parameters for j particles */
885 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
886 charge+jnrC+0,charge+jnrD+0);
887 vdwjidx0A = 2*vdwtype[jnrA+0];
888 vdwjidx0B = 2*vdwtype[jnrB+0];
889 vdwjidx0C = 2*vdwtype[jnrC+0];
890 vdwjidx0D = 2*vdwtype[jnrD+0];
892 fjx0 = _mm256_setzero_pd();
893 fjy0 = _mm256_setzero_pd();
894 fjz0 = _mm256_setzero_pd();
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 if (gmx_mm256_any_lt(rsq00,rcutoff2))
903 r00 = _mm256_mul_pd(rsq00,rinv00);
905 /* Compute parameters for interactions between i and j atoms */
906 qq00 = _mm256_mul_pd(iq0,jq0);
907 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
908 vdwioffsetptr0+vdwjidx0B,
909 vdwioffsetptr0+vdwjidx0C,
910 vdwioffsetptr0+vdwjidx0D,
913 /* Calculate table index by multiplying r with table scale and truncate to integer */
914 rt = _mm256_mul_pd(r00,vftabscale);
915 vfitab = _mm256_cvttpd_epi32(rt);
916 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
917 vfitab = _mm_slli_epi32(vfitab,3);
919 /* REACTION-FIELD ELECTROSTATICS */
920 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
922 /* CUBIC SPLINE TABLE DISPERSION */
923 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
924 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
925 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
926 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
927 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
928 Heps = _mm256_mul_pd(vfeps,H);
929 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
930 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
931 fvdw6 = _mm256_mul_pd(c6_00,FF);
933 /* CUBIC SPLINE TABLE REPULSION */
934 vfitab = _mm_add_epi32(vfitab,ifour);
935 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
936 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
937 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
938 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
939 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
940 Heps = _mm256_mul_pd(vfeps,H);
941 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
942 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
943 fvdw12 = _mm256_mul_pd(c12_00,FF);
944 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
946 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
948 fscal = _mm256_add_pd(felec,fvdw);
950 fscal = _mm256_and_pd(fscal,cutoff_mask);
952 /* Calculate temporary vectorial force */
953 tx = _mm256_mul_pd(fscal,dx00);
954 ty = _mm256_mul_pd(fscal,dy00);
955 tz = _mm256_mul_pd(fscal,dz00);
957 /* Update vectorial force */
958 fix0 = _mm256_add_pd(fix0,tx);
959 fiy0 = _mm256_add_pd(fiy0,ty);
960 fiz0 = _mm256_add_pd(fiz0,tz);
962 fjx0 = _mm256_add_pd(fjx0,tx);
963 fjy0 = _mm256_add_pd(fjy0,ty);
964 fjz0 = _mm256_add_pd(fjz0,tz);
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 if (gmx_mm256_any_lt(rsq10,rcutoff2))
975 /* Compute parameters for interactions between i and j atoms */
976 qq10 = _mm256_mul_pd(iq1,jq0);
978 /* REACTION-FIELD ELECTROSTATICS */
979 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
981 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
985 fscal = _mm256_and_pd(fscal,cutoff_mask);
987 /* Calculate temporary vectorial force */
988 tx = _mm256_mul_pd(fscal,dx10);
989 ty = _mm256_mul_pd(fscal,dy10);
990 tz = _mm256_mul_pd(fscal,dz10);
992 /* Update vectorial force */
993 fix1 = _mm256_add_pd(fix1,tx);
994 fiy1 = _mm256_add_pd(fiy1,ty);
995 fiz1 = _mm256_add_pd(fiz1,tz);
997 fjx0 = _mm256_add_pd(fjx0,tx);
998 fjy0 = _mm256_add_pd(fjy0,ty);
999 fjz0 = _mm256_add_pd(fjz0,tz);
1003 /**************************
1004 * CALCULATE INTERACTIONS *
1005 **************************/
1007 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1010 /* Compute parameters for interactions between i and j atoms */
1011 qq20 = _mm256_mul_pd(iq2,jq0);
1013 /* REACTION-FIELD ELECTROSTATICS */
1014 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1016 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1020 fscal = _mm256_and_pd(fscal,cutoff_mask);
1022 /* Calculate temporary vectorial force */
1023 tx = _mm256_mul_pd(fscal,dx20);
1024 ty = _mm256_mul_pd(fscal,dy20);
1025 tz = _mm256_mul_pd(fscal,dz20);
1027 /* Update vectorial force */
1028 fix2 = _mm256_add_pd(fix2,tx);
1029 fiy2 = _mm256_add_pd(fiy2,ty);
1030 fiz2 = _mm256_add_pd(fiz2,tz);
1032 fjx0 = _mm256_add_pd(fjx0,tx);
1033 fjy0 = _mm256_add_pd(fjy0,ty);
1034 fjz0 = _mm256_add_pd(fjz0,tz);
1038 fjptrA = f+j_coord_offsetA;
1039 fjptrB = f+j_coord_offsetB;
1040 fjptrC = f+j_coord_offsetC;
1041 fjptrD = f+j_coord_offsetD;
1043 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1045 /* Inner loop uses 120 flops */
1048 if(jidx<j_index_end)
1051 /* Get j neighbor index, and coordinate index */
1052 jnrlistA = jjnr[jidx];
1053 jnrlistB = jjnr[jidx+1];
1054 jnrlistC = jjnr[jidx+2];
1055 jnrlistD = jjnr[jidx+3];
1056 /* Sign of each element will be negative for non-real atoms.
1057 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1058 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1060 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1062 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1063 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1064 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1066 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1067 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1068 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1069 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1070 j_coord_offsetA = DIM*jnrA;
1071 j_coord_offsetB = DIM*jnrB;
1072 j_coord_offsetC = DIM*jnrC;
1073 j_coord_offsetD = DIM*jnrD;
1075 /* load j atom coordinates */
1076 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1077 x+j_coord_offsetC,x+j_coord_offsetD,
1080 /* Calculate displacement vector */
1081 dx00 = _mm256_sub_pd(ix0,jx0);
1082 dy00 = _mm256_sub_pd(iy0,jy0);
1083 dz00 = _mm256_sub_pd(iz0,jz0);
1084 dx10 = _mm256_sub_pd(ix1,jx0);
1085 dy10 = _mm256_sub_pd(iy1,jy0);
1086 dz10 = _mm256_sub_pd(iz1,jz0);
1087 dx20 = _mm256_sub_pd(ix2,jx0);
1088 dy20 = _mm256_sub_pd(iy2,jy0);
1089 dz20 = _mm256_sub_pd(iz2,jz0);
1091 /* Calculate squared distance and things based on it */
1092 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1093 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1094 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1096 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1097 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1098 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1100 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1101 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1102 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1104 /* Load parameters for j particles */
1105 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1106 charge+jnrC+0,charge+jnrD+0);
1107 vdwjidx0A = 2*vdwtype[jnrA+0];
1108 vdwjidx0B = 2*vdwtype[jnrB+0];
1109 vdwjidx0C = 2*vdwtype[jnrC+0];
1110 vdwjidx0D = 2*vdwtype[jnrD+0];
1112 fjx0 = _mm256_setzero_pd();
1113 fjy0 = _mm256_setzero_pd();
1114 fjz0 = _mm256_setzero_pd();
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1120 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1123 r00 = _mm256_mul_pd(rsq00,rinv00);
1124 r00 = _mm256_andnot_pd(dummy_mask,r00);
1126 /* Compute parameters for interactions between i and j atoms */
1127 qq00 = _mm256_mul_pd(iq0,jq0);
1128 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1129 vdwioffsetptr0+vdwjidx0B,
1130 vdwioffsetptr0+vdwjidx0C,
1131 vdwioffsetptr0+vdwjidx0D,
1134 /* Calculate table index by multiplying r with table scale and truncate to integer */
1135 rt = _mm256_mul_pd(r00,vftabscale);
1136 vfitab = _mm256_cvttpd_epi32(rt);
1137 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1138 vfitab = _mm_slli_epi32(vfitab,3);
1140 /* REACTION-FIELD ELECTROSTATICS */
1141 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1143 /* CUBIC SPLINE TABLE DISPERSION */
1144 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1145 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1146 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1147 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1148 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1149 Heps = _mm256_mul_pd(vfeps,H);
1150 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1151 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1152 fvdw6 = _mm256_mul_pd(c6_00,FF);
1154 /* CUBIC SPLINE TABLE REPULSION */
1155 vfitab = _mm_add_epi32(vfitab,ifour);
1156 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1157 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1158 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1159 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1160 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1161 Heps = _mm256_mul_pd(vfeps,H);
1162 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1163 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1164 fvdw12 = _mm256_mul_pd(c12_00,FF);
1165 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1167 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1169 fscal = _mm256_add_pd(felec,fvdw);
1171 fscal = _mm256_and_pd(fscal,cutoff_mask);
1173 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1175 /* Calculate temporary vectorial force */
1176 tx = _mm256_mul_pd(fscal,dx00);
1177 ty = _mm256_mul_pd(fscal,dy00);
1178 tz = _mm256_mul_pd(fscal,dz00);
1180 /* Update vectorial force */
1181 fix0 = _mm256_add_pd(fix0,tx);
1182 fiy0 = _mm256_add_pd(fiy0,ty);
1183 fiz0 = _mm256_add_pd(fiz0,tz);
1185 fjx0 = _mm256_add_pd(fjx0,tx);
1186 fjy0 = _mm256_add_pd(fjy0,ty);
1187 fjz0 = _mm256_add_pd(fjz0,tz);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1198 /* Compute parameters for interactions between i and j atoms */
1199 qq10 = _mm256_mul_pd(iq1,jq0);
1201 /* REACTION-FIELD ELECTROSTATICS */
1202 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1204 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1208 fscal = _mm256_and_pd(fscal,cutoff_mask);
1210 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1212 /* Calculate temporary vectorial force */
1213 tx = _mm256_mul_pd(fscal,dx10);
1214 ty = _mm256_mul_pd(fscal,dy10);
1215 tz = _mm256_mul_pd(fscal,dz10);
1217 /* Update vectorial force */
1218 fix1 = _mm256_add_pd(fix1,tx);
1219 fiy1 = _mm256_add_pd(fiy1,ty);
1220 fiz1 = _mm256_add_pd(fiz1,tz);
1222 fjx0 = _mm256_add_pd(fjx0,tx);
1223 fjy0 = _mm256_add_pd(fjy0,ty);
1224 fjz0 = _mm256_add_pd(fjz0,tz);
1228 /**************************
1229 * CALCULATE INTERACTIONS *
1230 **************************/
1232 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1235 /* Compute parameters for interactions between i and j atoms */
1236 qq20 = _mm256_mul_pd(iq2,jq0);
1238 /* REACTION-FIELD ELECTROSTATICS */
1239 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1241 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1245 fscal = _mm256_and_pd(fscal,cutoff_mask);
1247 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1249 /* Calculate temporary vectorial force */
1250 tx = _mm256_mul_pd(fscal,dx20);
1251 ty = _mm256_mul_pd(fscal,dy20);
1252 tz = _mm256_mul_pd(fscal,dz20);
1254 /* Update vectorial force */
1255 fix2 = _mm256_add_pd(fix2,tx);
1256 fiy2 = _mm256_add_pd(fiy2,ty);
1257 fiz2 = _mm256_add_pd(fiz2,tz);
1259 fjx0 = _mm256_add_pd(fjx0,tx);
1260 fjy0 = _mm256_add_pd(fjy0,ty);
1261 fjz0 = _mm256_add_pd(fjz0,tz);
1265 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1266 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1267 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1268 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1270 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1272 /* Inner loop uses 121 flops */
1275 /* End of innermost loop */
1277 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1278 f+i_coord_offset,fshift+i_shift_offset);
1280 /* Increment number of inner iterations */
1281 inneriter += j_index_end - j_index_start;
1283 /* Outer loop uses 18 flops */
1286 /* Increment number of outer iterations */
1289 /* Update outer/inner flops */
1291 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*121);