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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_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_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 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 vftab = kernel_data->table_vdw->data;
132 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
137 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
138 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
139 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = 0;
151 for(iidx=0;iidx<4*DIM;iidx++)
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
174 fix0 = _mm256_setzero_pd();
175 fiy0 = _mm256_setzero_pd();
176 fiz0 = _mm256_setzero_pd();
177 fix1 = _mm256_setzero_pd();
178 fiy1 = _mm256_setzero_pd();
179 fiz1 = _mm256_setzero_pd();
180 fix2 = _mm256_setzero_pd();
181 fiy2 = _mm256_setzero_pd();
182 fiz2 = _mm256_setzero_pd();
184 /* Reset potential sums */
185 velecsum = _mm256_setzero_pd();
186 vvdwsum = _mm256_setzero_pd();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
192 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199 j_coord_offsetC = DIM*jnrC;
200 j_coord_offsetD = DIM*jnrD;
202 /* load j atom coordinates */
203 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
204 x+j_coord_offsetC,x+j_coord_offsetD,
207 /* Calculate displacement vector */
208 dx00 = _mm256_sub_pd(ix0,jx0);
209 dy00 = _mm256_sub_pd(iy0,jy0);
210 dz00 = _mm256_sub_pd(iz0,jz0);
211 dx10 = _mm256_sub_pd(ix1,jx0);
212 dy10 = _mm256_sub_pd(iy1,jy0);
213 dz10 = _mm256_sub_pd(iz1,jz0);
214 dx20 = _mm256_sub_pd(ix2,jx0);
215 dy20 = _mm256_sub_pd(iy2,jy0);
216 dz20 = _mm256_sub_pd(iz2,jz0);
218 /* Calculate squared distance and things based on it */
219 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
220 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
221 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
223 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
224 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
225 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
227 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
228 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
229 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
231 /* Load parameters for j particles */
232 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
233 charge+jnrC+0,charge+jnrD+0);
234 vdwjidx0A = 2*vdwtype[jnrA+0];
235 vdwjidx0B = 2*vdwtype[jnrB+0];
236 vdwjidx0C = 2*vdwtype[jnrC+0];
237 vdwjidx0D = 2*vdwtype[jnrD+0];
239 fjx0 = _mm256_setzero_pd();
240 fjy0 = _mm256_setzero_pd();
241 fjz0 = _mm256_setzero_pd();
243 /**************************
244 * CALCULATE INTERACTIONS *
245 **************************/
247 r00 = _mm256_mul_pd(rsq00,rinv00);
249 /* Compute parameters for interactions between i and j atoms */
250 qq00 = _mm256_mul_pd(iq0,jq0);
251 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
252 vdwioffsetptr0+vdwjidx0B,
253 vdwioffsetptr0+vdwjidx0C,
254 vdwioffsetptr0+vdwjidx0D,
257 /* Calculate table index by multiplying r with table scale and truncate to integer */
258 rt = _mm256_mul_pd(r00,vftabscale);
259 vfitab = _mm256_cvttpd_epi32(rt);
260 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
261 vfitab = _mm_slli_epi32(vfitab,3);
263 /* COULOMB ELECTROSTATICS */
264 velec = _mm256_mul_pd(qq00,rinv00);
265 felec = _mm256_mul_pd(velec,rinvsq00);
267 /* CUBIC SPLINE TABLE DISPERSION */
268 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
269 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
270 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
271 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
272 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
273 Heps = _mm256_mul_pd(vfeps,H);
274 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
275 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
276 vvdw6 = _mm256_mul_pd(c6_00,VV);
277 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
278 fvdw6 = _mm256_mul_pd(c6_00,FF);
280 /* CUBIC SPLINE TABLE REPULSION */
281 vfitab = _mm_add_epi32(vfitab,ifour);
282 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
283 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
284 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
285 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
286 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
287 Heps = _mm256_mul_pd(vfeps,H);
288 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
289 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
290 vvdw12 = _mm256_mul_pd(c12_00,VV);
291 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
292 fvdw12 = _mm256_mul_pd(c12_00,FF);
293 vvdw = _mm256_add_pd(vvdw12,vvdw6);
294 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velecsum = _mm256_add_pd(velecsum,velec);
298 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
300 fscal = _mm256_add_pd(felec,fvdw);
302 /* Calculate temporary vectorial force */
303 tx = _mm256_mul_pd(fscal,dx00);
304 ty = _mm256_mul_pd(fscal,dy00);
305 tz = _mm256_mul_pd(fscal,dz00);
307 /* Update vectorial force */
308 fix0 = _mm256_add_pd(fix0,tx);
309 fiy0 = _mm256_add_pd(fiy0,ty);
310 fiz0 = _mm256_add_pd(fiz0,tz);
312 fjx0 = _mm256_add_pd(fjx0,tx);
313 fjy0 = _mm256_add_pd(fjy0,ty);
314 fjz0 = _mm256_add_pd(fjz0,tz);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 /* Compute parameters for interactions between i and j atoms */
321 qq10 = _mm256_mul_pd(iq1,jq0);
323 /* COULOMB ELECTROSTATICS */
324 velec = _mm256_mul_pd(qq10,rinv10);
325 felec = _mm256_mul_pd(velec,rinvsq10);
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velecsum = _mm256_add_pd(velecsum,velec);
332 /* Calculate temporary vectorial force */
333 tx = _mm256_mul_pd(fscal,dx10);
334 ty = _mm256_mul_pd(fscal,dy10);
335 tz = _mm256_mul_pd(fscal,dz10);
337 /* Update vectorial force */
338 fix1 = _mm256_add_pd(fix1,tx);
339 fiy1 = _mm256_add_pd(fiy1,ty);
340 fiz1 = _mm256_add_pd(fiz1,tz);
342 fjx0 = _mm256_add_pd(fjx0,tx);
343 fjy0 = _mm256_add_pd(fjy0,ty);
344 fjz0 = _mm256_add_pd(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 /* Compute parameters for interactions between i and j atoms */
351 qq20 = _mm256_mul_pd(iq2,jq0);
353 /* COULOMB ELECTROSTATICS */
354 velec = _mm256_mul_pd(qq20,rinv20);
355 felec = _mm256_mul_pd(velec,rinvsq20);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm256_add_pd(velecsum,velec);
362 /* Calculate temporary vectorial force */
363 tx = _mm256_mul_pd(fscal,dx20);
364 ty = _mm256_mul_pd(fscal,dy20);
365 tz = _mm256_mul_pd(fscal,dz20);
367 /* Update vectorial force */
368 fix2 = _mm256_add_pd(fix2,tx);
369 fiy2 = _mm256_add_pd(fiy2,ty);
370 fiz2 = _mm256_add_pd(fiz2,tz);
372 fjx0 = _mm256_add_pd(fjx0,tx);
373 fjy0 = _mm256_add_pd(fjy0,ty);
374 fjz0 = _mm256_add_pd(fjz0,tz);
376 fjptrA = f+j_coord_offsetA;
377 fjptrB = f+j_coord_offsetB;
378 fjptrC = f+j_coord_offsetC;
379 fjptrD = f+j_coord_offsetD;
381 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
383 /* Inner loop uses 119 flops */
389 /* Get j neighbor index, and coordinate index */
390 jnrlistA = jjnr[jidx];
391 jnrlistB = jjnr[jidx+1];
392 jnrlistC = jjnr[jidx+2];
393 jnrlistD = jjnr[jidx+3];
394 /* Sign of each element will be negative for non-real atoms.
395 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
396 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
398 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
400 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
401 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
402 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
404 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
405 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
406 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
407 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
408 j_coord_offsetA = DIM*jnrA;
409 j_coord_offsetB = DIM*jnrB;
410 j_coord_offsetC = DIM*jnrC;
411 j_coord_offsetD = DIM*jnrD;
413 /* load j atom coordinates */
414 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
415 x+j_coord_offsetC,x+j_coord_offsetD,
418 /* Calculate displacement vector */
419 dx00 = _mm256_sub_pd(ix0,jx0);
420 dy00 = _mm256_sub_pd(iy0,jy0);
421 dz00 = _mm256_sub_pd(iz0,jz0);
422 dx10 = _mm256_sub_pd(ix1,jx0);
423 dy10 = _mm256_sub_pd(iy1,jy0);
424 dz10 = _mm256_sub_pd(iz1,jz0);
425 dx20 = _mm256_sub_pd(ix2,jx0);
426 dy20 = _mm256_sub_pd(iy2,jy0);
427 dz20 = _mm256_sub_pd(iz2,jz0);
429 /* Calculate squared distance and things based on it */
430 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
431 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
432 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
434 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
435 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
436 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
438 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
439 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
440 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
442 /* Load parameters for j particles */
443 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
444 charge+jnrC+0,charge+jnrD+0);
445 vdwjidx0A = 2*vdwtype[jnrA+0];
446 vdwjidx0B = 2*vdwtype[jnrB+0];
447 vdwjidx0C = 2*vdwtype[jnrC+0];
448 vdwjidx0D = 2*vdwtype[jnrD+0];
450 fjx0 = _mm256_setzero_pd();
451 fjy0 = _mm256_setzero_pd();
452 fjz0 = _mm256_setzero_pd();
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 r00 = _mm256_mul_pd(rsq00,rinv00);
459 r00 = _mm256_andnot_pd(dummy_mask,r00);
461 /* Compute parameters for interactions between i and j atoms */
462 qq00 = _mm256_mul_pd(iq0,jq0);
463 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
464 vdwioffsetptr0+vdwjidx0B,
465 vdwioffsetptr0+vdwjidx0C,
466 vdwioffsetptr0+vdwjidx0D,
469 /* Calculate table index by multiplying r with table scale and truncate to integer */
470 rt = _mm256_mul_pd(r00,vftabscale);
471 vfitab = _mm256_cvttpd_epi32(rt);
472 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
473 vfitab = _mm_slli_epi32(vfitab,3);
475 /* COULOMB ELECTROSTATICS */
476 velec = _mm256_mul_pd(qq00,rinv00);
477 felec = _mm256_mul_pd(velec,rinvsq00);
479 /* CUBIC SPLINE TABLE DISPERSION */
480 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
481 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
482 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
483 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
484 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
485 Heps = _mm256_mul_pd(vfeps,H);
486 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
487 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
488 vvdw6 = _mm256_mul_pd(c6_00,VV);
489 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
490 fvdw6 = _mm256_mul_pd(c6_00,FF);
492 /* CUBIC SPLINE TABLE REPULSION */
493 vfitab = _mm_add_epi32(vfitab,ifour);
494 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
495 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
496 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
497 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
498 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
499 Heps = _mm256_mul_pd(vfeps,H);
500 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
501 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
502 vvdw12 = _mm256_mul_pd(c12_00,VV);
503 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
504 fvdw12 = _mm256_mul_pd(c12_00,FF);
505 vvdw = _mm256_add_pd(vvdw12,vvdw6);
506 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velec = _mm256_andnot_pd(dummy_mask,velec);
510 velecsum = _mm256_add_pd(velecsum,velec);
511 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
512 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
514 fscal = _mm256_add_pd(felec,fvdw);
516 fscal = _mm256_andnot_pd(dummy_mask,fscal);
518 /* Calculate temporary vectorial force */
519 tx = _mm256_mul_pd(fscal,dx00);
520 ty = _mm256_mul_pd(fscal,dy00);
521 tz = _mm256_mul_pd(fscal,dz00);
523 /* Update vectorial force */
524 fix0 = _mm256_add_pd(fix0,tx);
525 fiy0 = _mm256_add_pd(fiy0,ty);
526 fiz0 = _mm256_add_pd(fiz0,tz);
528 fjx0 = _mm256_add_pd(fjx0,tx);
529 fjy0 = _mm256_add_pd(fjy0,ty);
530 fjz0 = _mm256_add_pd(fjz0,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 /* Compute parameters for interactions between i and j atoms */
537 qq10 = _mm256_mul_pd(iq1,jq0);
539 /* COULOMB ELECTROSTATICS */
540 velec = _mm256_mul_pd(qq10,rinv10);
541 felec = _mm256_mul_pd(velec,rinvsq10);
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm256_andnot_pd(dummy_mask,velec);
545 velecsum = _mm256_add_pd(velecsum,velec);
549 fscal = _mm256_andnot_pd(dummy_mask,fscal);
551 /* Calculate temporary vectorial force */
552 tx = _mm256_mul_pd(fscal,dx10);
553 ty = _mm256_mul_pd(fscal,dy10);
554 tz = _mm256_mul_pd(fscal,dz10);
556 /* Update vectorial force */
557 fix1 = _mm256_add_pd(fix1,tx);
558 fiy1 = _mm256_add_pd(fiy1,ty);
559 fiz1 = _mm256_add_pd(fiz1,tz);
561 fjx0 = _mm256_add_pd(fjx0,tx);
562 fjy0 = _mm256_add_pd(fjy0,ty);
563 fjz0 = _mm256_add_pd(fjz0,tz);
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 /* Compute parameters for interactions between i and j atoms */
570 qq20 = _mm256_mul_pd(iq2,jq0);
572 /* COULOMB ELECTROSTATICS */
573 velec = _mm256_mul_pd(qq20,rinv20);
574 felec = _mm256_mul_pd(velec,rinvsq20);
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velec = _mm256_andnot_pd(dummy_mask,velec);
578 velecsum = _mm256_add_pd(velecsum,velec);
582 fscal = _mm256_andnot_pd(dummy_mask,fscal);
584 /* Calculate temporary vectorial force */
585 tx = _mm256_mul_pd(fscal,dx20);
586 ty = _mm256_mul_pd(fscal,dy20);
587 tz = _mm256_mul_pd(fscal,dz20);
589 /* Update vectorial force */
590 fix2 = _mm256_add_pd(fix2,tx);
591 fiy2 = _mm256_add_pd(fiy2,ty);
592 fiz2 = _mm256_add_pd(fiz2,tz);
594 fjx0 = _mm256_add_pd(fjx0,tx);
595 fjy0 = _mm256_add_pd(fjy0,ty);
596 fjz0 = _mm256_add_pd(fjz0,tz);
598 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
599 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
600 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
601 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
603 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
605 /* Inner loop uses 120 flops */
608 /* End of innermost loop */
610 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
611 f+i_coord_offset,fshift+i_shift_offset);
614 /* Update potential energies */
615 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
616 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
618 /* Increment number of inner iterations */
619 inneriter += j_index_end - j_index_start;
621 /* Outer loop uses 20 flops */
624 /* Increment number of outer iterations */
627 /* Update outer/inner flops */
629 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
632 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_double
633 * Electrostatics interaction: Coulomb
634 * VdW interaction: CubicSplineTable
635 * Geometry: Water3-Particle
636 * Calculate force/pot: Force
639 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_double
640 (t_nblist * gmx_restrict nlist,
641 rvec * gmx_restrict xx,
642 rvec * gmx_restrict ff,
643 t_forcerec * gmx_restrict fr,
644 t_mdatoms * gmx_restrict mdatoms,
645 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
646 t_nrnb * gmx_restrict nrnb)
648 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
649 * just 0 for non-waters.
650 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
651 * jnr indices corresponding to data put in the four positions in the SIMD register.
653 int i_shift_offset,i_coord_offset,outeriter,inneriter;
654 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
655 int jnrA,jnrB,jnrC,jnrD;
656 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
657 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
658 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
659 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
661 real *shiftvec,*fshift,*x,*f;
662 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
664 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
665 real * vdwioffsetptr0;
666 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
667 real * vdwioffsetptr1;
668 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
669 real * vdwioffsetptr2;
670 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
671 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
672 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
673 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
674 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
675 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
676 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
679 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
682 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
683 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
685 __m128i ifour = _mm_set1_epi32(4);
686 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
688 __m256d dummy_mask,cutoff_mask;
689 __m128 tmpmask0,tmpmask1;
690 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
691 __m256d one = _mm256_set1_pd(1.0);
692 __m256d two = _mm256_set1_pd(2.0);
698 jindex = nlist->jindex;
700 shiftidx = nlist->shift;
702 shiftvec = fr->shift_vec[0];
703 fshift = fr->fshift[0];
704 facel = _mm256_set1_pd(fr->epsfac);
705 charge = mdatoms->chargeA;
706 nvdwtype = fr->ntype;
708 vdwtype = mdatoms->typeA;
710 vftab = kernel_data->table_vdw->data;
711 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
713 /* Setup water-specific parameters */
714 inr = nlist->iinr[0];
715 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
716 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
717 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
718 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
720 /* Avoid stupid compiler warnings */
721 jnrA = jnrB = jnrC = jnrD = 0;
730 for(iidx=0;iidx<4*DIM;iidx++)
735 /* Start outer loop over neighborlists */
736 for(iidx=0; iidx<nri; iidx++)
738 /* Load shift vector for this list */
739 i_shift_offset = DIM*shiftidx[iidx];
741 /* Load limits for loop over neighbors */
742 j_index_start = jindex[iidx];
743 j_index_end = jindex[iidx+1];
745 /* Get outer coordinate index */
747 i_coord_offset = DIM*inr;
749 /* Load i particle coords and add shift vector */
750 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
751 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
753 fix0 = _mm256_setzero_pd();
754 fiy0 = _mm256_setzero_pd();
755 fiz0 = _mm256_setzero_pd();
756 fix1 = _mm256_setzero_pd();
757 fiy1 = _mm256_setzero_pd();
758 fiz1 = _mm256_setzero_pd();
759 fix2 = _mm256_setzero_pd();
760 fiy2 = _mm256_setzero_pd();
761 fiz2 = _mm256_setzero_pd();
763 /* Start inner kernel loop */
764 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
767 /* Get j neighbor index, and coordinate index */
772 j_coord_offsetA = DIM*jnrA;
773 j_coord_offsetB = DIM*jnrB;
774 j_coord_offsetC = DIM*jnrC;
775 j_coord_offsetD = DIM*jnrD;
777 /* load j atom coordinates */
778 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
779 x+j_coord_offsetC,x+j_coord_offsetD,
782 /* Calculate displacement vector */
783 dx00 = _mm256_sub_pd(ix0,jx0);
784 dy00 = _mm256_sub_pd(iy0,jy0);
785 dz00 = _mm256_sub_pd(iz0,jz0);
786 dx10 = _mm256_sub_pd(ix1,jx0);
787 dy10 = _mm256_sub_pd(iy1,jy0);
788 dz10 = _mm256_sub_pd(iz1,jz0);
789 dx20 = _mm256_sub_pd(ix2,jx0);
790 dy20 = _mm256_sub_pd(iy2,jy0);
791 dz20 = _mm256_sub_pd(iz2,jz0);
793 /* Calculate squared distance and things based on it */
794 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
795 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
796 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
798 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
799 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
800 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
802 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
803 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
804 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
806 /* Load parameters for j particles */
807 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
808 charge+jnrC+0,charge+jnrD+0);
809 vdwjidx0A = 2*vdwtype[jnrA+0];
810 vdwjidx0B = 2*vdwtype[jnrB+0];
811 vdwjidx0C = 2*vdwtype[jnrC+0];
812 vdwjidx0D = 2*vdwtype[jnrD+0];
814 fjx0 = _mm256_setzero_pd();
815 fjy0 = _mm256_setzero_pd();
816 fjz0 = _mm256_setzero_pd();
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 r00 = _mm256_mul_pd(rsq00,rinv00);
824 /* Compute parameters for interactions between i and j atoms */
825 qq00 = _mm256_mul_pd(iq0,jq0);
826 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
827 vdwioffsetptr0+vdwjidx0B,
828 vdwioffsetptr0+vdwjidx0C,
829 vdwioffsetptr0+vdwjidx0D,
832 /* Calculate table index by multiplying r with table scale and truncate to integer */
833 rt = _mm256_mul_pd(r00,vftabscale);
834 vfitab = _mm256_cvttpd_epi32(rt);
835 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
836 vfitab = _mm_slli_epi32(vfitab,3);
838 /* COULOMB ELECTROSTATICS */
839 velec = _mm256_mul_pd(qq00,rinv00);
840 felec = _mm256_mul_pd(velec,rinvsq00);
842 /* CUBIC SPLINE TABLE DISPERSION */
843 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
844 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
845 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
846 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
847 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
848 Heps = _mm256_mul_pd(vfeps,H);
849 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
850 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
851 fvdw6 = _mm256_mul_pd(c6_00,FF);
853 /* CUBIC SPLINE TABLE REPULSION */
854 vfitab = _mm_add_epi32(vfitab,ifour);
855 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
856 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
857 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
858 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
859 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
860 Heps = _mm256_mul_pd(vfeps,H);
861 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
862 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
863 fvdw12 = _mm256_mul_pd(c12_00,FF);
864 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
866 fscal = _mm256_add_pd(felec,fvdw);
868 /* Calculate temporary vectorial force */
869 tx = _mm256_mul_pd(fscal,dx00);
870 ty = _mm256_mul_pd(fscal,dy00);
871 tz = _mm256_mul_pd(fscal,dz00);
873 /* Update vectorial force */
874 fix0 = _mm256_add_pd(fix0,tx);
875 fiy0 = _mm256_add_pd(fiy0,ty);
876 fiz0 = _mm256_add_pd(fiz0,tz);
878 fjx0 = _mm256_add_pd(fjx0,tx);
879 fjy0 = _mm256_add_pd(fjy0,ty);
880 fjz0 = _mm256_add_pd(fjz0,tz);
882 /**************************
883 * CALCULATE INTERACTIONS *
884 **************************/
886 /* Compute parameters for interactions between i and j atoms */
887 qq10 = _mm256_mul_pd(iq1,jq0);
889 /* COULOMB ELECTROSTATICS */
890 velec = _mm256_mul_pd(qq10,rinv10);
891 felec = _mm256_mul_pd(velec,rinvsq10);
895 /* Calculate temporary vectorial force */
896 tx = _mm256_mul_pd(fscal,dx10);
897 ty = _mm256_mul_pd(fscal,dy10);
898 tz = _mm256_mul_pd(fscal,dz10);
900 /* Update vectorial force */
901 fix1 = _mm256_add_pd(fix1,tx);
902 fiy1 = _mm256_add_pd(fiy1,ty);
903 fiz1 = _mm256_add_pd(fiz1,tz);
905 fjx0 = _mm256_add_pd(fjx0,tx);
906 fjy0 = _mm256_add_pd(fjy0,ty);
907 fjz0 = _mm256_add_pd(fjz0,tz);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 /* Compute parameters for interactions between i and j atoms */
914 qq20 = _mm256_mul_pd(iq2,jq0);
916 /* COULOMB ELECTROSTATICS */
917 velec = _mm256_mul_pd(qq20,rinv20);
918 felec = _mm256_mul_pd(velec,rinvsq20);
922 /* Calculate temporary vectorial force */
923 tx = _mm256_mul_pd(fscal,dx20);
924 ty = _mm256_mul_pd(fscal,dy20);
925 tz = _mm256_mul_pd(fscal,dz20);
927 /* Update vectorial force */
928 fix2 = _mm256_add_pd(fix2,tx);
929 fiy2 = _mm256_add_pd(fiy2,ty);
930 fiz2 = _mm256_add_pd(fiz2,tz);
932 fjx0 = _mm256_add_pd(fjx0,tx);
933 fjy0 = _mm256_add_pd(fjy0,ty);
934 fjz0 = _mm256_add_pd(fjz0,tz);
936 fjptrA = f+j_coord_offsetA;
937 fjptrB = f+j_coord_offsetB;
938 fjptrC = f+j_coord_offsetC;
939 fjptrD = f+j_coord_offsetD;
941 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
943 /* Inner loop uses 108 flops */
949 /* Get j neighbor index, and coordinate index */
950 jnrlistA = jjnr[jidx];
951 jnrlistB = jjnr[jidx+1];
952 jnrlistC = jjnr[jidx+2];
953 jnrlistD = jjnr[jidx+3];
954 /* Sign of each element will be negative for non-real atoms.
955 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
956 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
958 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
960 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
961 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
962 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
964 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
965 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
966 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
967 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
968 j_coord_offsetA = DIM*jnrA;
969 j_coord_offsetB = DIM*jnrB;
970 j_coord_offsetC = DIM*jnrC;
971 j_coord_offsetD = DIM*jnrD;
973 /* load j atom coordinates */
974 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
975 x+j_coord_offsetC,x+j_coord_offsetD,
978 /* Calculate displacement vector */
979 dx00 = _mm256_sub_pd(ix0,jx0);
980 dy00 = _mm256_sub_pd(iy0,jy0);
981 dz00 = _mm256_sub_pd(iz0,jz0);
982 dx10 = _mm256_sub_pd(ix1,jx0);
983 dy10 = _mm256_sub_pd(iy1,jy0);
984 dz10 = _mm256_sub_pd(iz1,jz0);
985 dx20 = _mm256_sub_pd(ix2,jx0);
986 dy20 = _mm256_sub_pd(iy2,jy0);
987 dz20 = _mm256_sub_pd(iz2,jz0);
989 /* Calculate squared distance and things based on it */
990 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
991 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
992 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
994 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
995 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
996 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
998 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
999 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1000 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1002 /* Load parameters for j particles */
1003 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1004 charge+jnrC+0,charge+jnrD+0);
1005 vdwjidx0A = 2*vdwtype[jnrA+0];
1006 vdwjidx0B = 2*vdwtype[jnrB+0];
1007 vdwjidx0C = 2*vdwtype[jnrC+0];
1008 vdwjidx0D = 2*vdwtype[jnrD+0];
1010 fjx0 = _mm256_setzero_pd();
1011 fjy0 = _mm256_setzero_pd();
1012 fjz0 = _mm256_setzero_pd();
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 r00 = _mm256_mul_pd(rsq00,rinv00);
1019 r00 = _mm256_andnot_pd(dummy_mask,r00);
1021 /* Compute parameters for interactions between i and j atoms */
1022 qq00 = _mm256_mul_pd(iq0,jq0);
1023 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1024 vdwioffsetptr0+vdwjidx0B,
1025 vdwioffsetptr0+vdwjidx0C,
1026 vdwioffsetptr0+vdwjidx0D,
1029 /* Calculate table index by multiplying r with table scale and truncate to integer */
1030 rt = _mm256_mul_pd(r00,vftabscale);
1031 vfitab = _mm256_cvttpd_epi32(rt);
1032 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1033 vfitab = _mm_slli_epi32(vfitab,3);
1035 /* COULOMB ELECTROSTATICS */
1036 velec = _mm256_mul_pd(qq00,rinv00);
1037 felec = _mm256_mul_pd(velec,rinvsq00);
1039 /* CUBIC SPLINE TABLE DISPERSION */
1040 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1041 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1042 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1043 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1044 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1045 Heps = _mm256_mul_pd(vfeps,H);
1046 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1047 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1048 fvdw6 = _mm256_mul_pd(c6_00,FF);
1050 /* CUBIC SPLINE TABLE REPULSION */
1051 vfitab = _mm_add_epi32(vfitab,ifour);
1052 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1053 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1054 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1055 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1056 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1057 Heps = _mm256_mul_pd(vfeps,H);
1058 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1059 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1060 fvdw12 = _mm256_mul_pd(c12_00,FF);
1061 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1063 fscal = _mm256_add_pd(felec,fvdw);
1065 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm256_mul_pd(fscal,dx00);
1069 ty = _mm256_mul_pd(fscal,dy00);
1070 tz = _mm256_mul_pd(fscal,dz00);
1072 /* Update vectorial force */
1073 fix0 = _mm256_add_pd(fix0,tx);
1074 fiy0 = _mm256_add_pd(fiy0,ty);
1075 fiz0 = _mm256_add_pd(fiz0,tz);
1077 fjx0 = _mm256_add_pd(fjx0,tx);
1078 fjy0 = _mm256_add_pd(fjy0,ty);
1079 fjz0 = _mm256_add_pd(fjz0,tz);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 /* Compute parameters for interactions between i and j atoms */
1086 qq10 = _mm256_mul_pd(iq1,jq0);
1088 /* COULOMB ELECTROSTATICS */
1089 velec = _mm256_mul_pd(qq10,rinv10);
1090 felec = _mm256_mul_pd(velec,rinvsq10);
1094 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1096 /* Calculate temporary vectorial force */
1097 tx = _mm256_mul_pd(fscal,dx10);
1098 ty = _mm256_mul_pd(fscal,dy10);
1099 tz = _mm256_mul_pd(fscal,dz10);
1101 /* Update vectorial force */
1102 fix1 = _mm256_add_pd(fix1,tx);
1103 fiy1 = _mm256_add_pd(fiy1,ty);
1104 fiz1 = _mm256_add_pd(fiz1,tz);
1106 fjx0 = _mm256_add_pd(fjx0,tx);
1107 fjy0 = _mm256_add_pd(fjy0,ty);
1108 fjz0 = _mm256_add_pd(fjz0,tz);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 /* Compute parameters for interactions between i and j atoms */
1115 qq20 = _mm256_mul_pd(iq2,jq0);
1117 /* COULOMB ELECTROSTATICS */
1118 velec = _mm256_mul_pd(qq20,rinv20);
1119 felec = _mm256_mul_pd(velec,rinvsq20);
1123 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1125 /* Calculate temporary vectorial force */
1126 tx = _mm256_mul_pd(fscal,dx20);
1127 ty = _mm256_mul_pd(fscal,dy20);
1128 tz = _mm256_mul_pd(fscal,dz20);
1130 /* Update vectorial force */
1131 fix2 = _mm256_add_pd(fix2,tx);
1132 fiy2 = _mm256_add_pd(fiy2,ty);
1133 fiz2 = _mm256_add_pd(fiz2,tz);
1135 fjx0 = _mm256_add_pd(fjx0,tx);
1136 fjy0 = _mm256_add_pd(fjy0,ty);
1137 fjz0 = _mm256_add_pd(fjz0,tz);
1139 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1140 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1141 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1142 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1144 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1146 /* Inner loop uses 109 flops */
1149 /* End of innermost loop */
1151 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1152 f+i_coord_offset,fshift+i_shift_offset);
1154 /* Increment number of inner iterations */
1155 inneriter += j_index_end - j_index_start;
1157 /* Outer loop uses 18 flops */
1160 /* Increment number of outer iterations */
1163 /* Update outer/inner flops */
1165 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);