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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_256_double
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_256_double
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, 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 jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
98 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
102 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
107 __m256d dummy_mask,cutoff_mask;
108 __m128 tmpmask0,tmpmask1;
109 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
110 __m256d one = _mm256_set1_pd(1.0);
111 __m256d two = _mm256_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_vdw->data;
130 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
135 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
136 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
137 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm256_setzero_pd();
173 fiy0 = _mm256_setzero_pd();
174 fiz0 = _mm256_setzero_pd();
175 fix1 = _mm256_setzero_pd();
176 fiy1 = _mm256_setzero_pd();
177 fiz1 = _mm256_setzero_pd();
178 fix2 = _mm256_setzero_pd();
179 fiy2 = _mm256_setzero_pd();
180 fiz2 = _mm256_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm256_setzero_pd();
184 vvdwsum = _mm256_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_pd(ix0,jx0);
207 dy00 = _mm256_sub_pd(iy0,jy0);
208 dz00 = _mm256_sub_pd(iz0,jz0);
209 dx10 = _mm256_sub_pd(ix1,jx0);
210 dy10 = _mm256_sub_pd(iy1,jy0);
211 dz10 = _mm256_sub_pd(iz1,jz0);
212 dx20 = _mm256_sub_pd(ix2,jx0);
213 dy20 = _mm256_sub_pd(iy2,jy0);
214 dz20 = _mm256_sub_pd(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
218 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
219 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
221 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
222 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
223 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
225 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
226 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
227 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
229 /* Load parameters for j particles */
230 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
231 charge+jnrC+0,charge+jnrD+0);
232 vdwjidx0A = 2*vdwtype[jnrA+0];
233 vdwjidx0B = 2*vdwtype[jnrB+0];
234 vdwjidx0C = 2*vdwtype[jnrC+0];
235 vdwjidx0D = 2*vdwtype[jnrD+0];
237 fjx0 = _mm256_setzero_pd();
238 fjy0 = _mm256_setzero_pd();
239 fjz0 = _mm256_setzero_pd();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 r00 = _mm256_mul_pd(rsq00,rinv00);
247 /* Compute parameters for interactions between i and j atoms */
248 qq00 = _mm256_mul_pd(iq0,jq0);
249 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
250 vdwioffsetptr0+vdwjidx0B,
251 vdwioffsetptr0+vdwjidx0C,
252 vdwioffsetptr0+vdwjidx0D,
255 /* Calculate table index by multiplying r with table scale and truncate to integer */
256 rt = _mm256_mul_pd(r00,vftabscale);
257 vfitab = _mm256_cvttpd_epi32(rt);
258 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
259 vfitab = _mm_slli_epi32(vfitab,3);
261 /* COULOMB ELECTROSTATICS */
262 velec = _mm256_mul_pd(qq00,rinv00);
263 felec = _mm256_mul_pd(velec,rinvsq00);
265 /* CUBIC SPLINE TABLE DISPERSION */
266 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
267 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
268 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
269 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
270 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
271 Heps = _mm256_mul_pd(vfeps,H);
272 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
273 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
274 vvdw6 = _mm256_mul_pd(c6_00,VV);
275 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
276 fvdw6 = _mm256_mul_pd(c6_00,FF);
278 /* CUBIC SPLINE TABLE REPULSION */
279 vfitab = _mm_add_epi32(vfitab,ifour);
280 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
281 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
282 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
283 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
284 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
285 Heps = _mm256_mul_pd(vfeps,H);
286 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
287 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
288 vvdw12 = _mm256_mul_pd(c12_00,VV);
289 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
290 fvdw12 = _mm256_mul_pd(c12_00,FF);
291 vvdw = _mm256_add_pd(vvdw12,vvdw6);
292 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _mm256_add_pd(velecsum,velec);
296 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
298 fscal = _mm256_add_pd(felec,fvdw);
300 /* Calculate temporary vectorial force */
301 tx = _mm256_mul_pd(fscal,dx00);
302 ty = _mm256_mul_pd(fscal,dy00);
303 tz = _mm256_mul_pd(fscal,dz00);
305 /* Update vectorial force */
306 fix0 = _mm256_add_pd(fix0,tx);
307 fiy0 = _mm256_add_pd(fiy0,ty);
308 fiz0 = _mm256_add_pd(fiz0,tz);
310 fjx0 = _mm256_add_pd(fjx0,tx);
311 fjy0 = _mm256_add_pd(fjy0,ty);
312 fjz0 = _mm256_add_pd(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 /* Compute parameters for interactions between i and j atoms */
319 qq10 = _mm256_mul_pd(iq1,jq0);
321 /* COULOMB ELECTROSTATICS */
322 velec = _mm256_mul_pd(qq10,rinv10);
323 felec = _mm256_mul_pd(velec,rinvsq10);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _mm256_add_pd(velecsum,velec);
330 /* Calculate temporary vectorial force */
331 tx = _mm256_mul_pd(fscal,dx10);
332 ty = _mm256_mul_pd(fscal,dy10);
333 tz = _mm256_mul_pd(fscal,dz10);
335 /* Update vectorial force */
336 fix1 = _mm256_add_pd(fix1,tx);
337 fiy1 = _mm256_add_pd(fiy1,ty);
338 fiz1 = _mm256_add_pd(fiz1,tz);
340 fjx0 = _mm256_add_pd(fjx0,tx);
341 fjy0 = _mm256_add_pd(fjy0,ty);
342 fjz0 = _mm256_add_pd(fjz0,tz);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 /* Compute parameters for interactions between i and j atoms */
349 qq20 = _mm256_mul_pd(iq2,jq0);
351 /* COULOMB ELECTROSTATICS */
352 velec = _mm256_mul_pd(qq20,rinv20);
353 felec = _mm256_mul_pd(velec,rinvsq20);
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm256_add_pd(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm256_mul_pd(fscal,dx20);
362 ty = _mm256_mul_pd(fscal,dy20);
363 tz = _mm256_mul_pd(fscal,dz20);
365 /* Update vectorial force */
366 fix2 = _mm256_add_pd(fix2,tx);
367 fiy2 = _mm256_add_pd(fiy2,ty);
368 fiz2 = _mm256_add_pd(fiz2,tz);
370 fjx0 = _mm256_add_pd(fjx0,tx);
371 fjy0 = _mm256_add_pd(fjy0,ty);
372 fjz0 = _mm256_add_pd(fjz0,tz);
374 fjptrA = f+j_coord_offsetA;
375 fjptrB = f+j_coord_offsetB;
376 fjptrC = f+j_coord_offsetC;
377 fjptrD = f+j_coord_offsetD;
379 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
381 /* Inner loop uses 119 flops */
387 /* Get j neighbor index, and coordinate index */
388 jnrlistA = jjnr[jidx];
389 jnrlistB = jjnr[jidx+1];
390 jnrlistC = jjnr[jidx+2];
391 jnrlistD = jjnr[jidx+3];
392 /* Sign of each element will be negative for non-real atoms.
393 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
394 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
396 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
398 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
399 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
400 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
402 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
403 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
404 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
405 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
406 j_coord_offsetA = DIM*jnrA;
407 j_coord_offsetB = DIM*jnrB;
408 j_coord_offsetC = DIM*jnrC;
409 j_coord_offsetD = DIM*jnrD;
411 /* load j atom coordinates */
412 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
413 x+j_coord_offsetC,x+j_coord_offsetD,
416 /* Calculate displacement vector */
417 dx00 = _mm256_sub_pd(ix0,jx0);
418 dy00 = _mm256_sub_pd(iy0,jy0);
419 dz00 = _mm256_sub_pd(iz0,jz0);
420 dx10 = _mm256_sub_pd(ix1,jx0);
421 dy10 = _mm256_sub_pd(iy1,jy0);
422 dz10 = _mm256_sub_pd(iz1,jz0);
423 dx20 = _mm256_sub_pd(ix2,jx0);
424 dy20 = _mm256_sub_pd(iy2,jy0);
425 dz20 = _mm256_sub_pd(iz2,jz0);
427 /* Calculate squared distance and things based on it */
428 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
429 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
430 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
432 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
433 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
434 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
436 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
437 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
438 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
440 /* Load parameters for j particles */
441 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
442 charge+jnrC+0,charge+jnrD+0);
443 vdwjidx0A = 2*vdwtype[jnrA+0];
444 vdwjidx0B = 2*vdwtype[jnrB+0];
445 vdwjidx0C = 2*vdwtype[jnrC+0];
446 vdwjidx0D = 2*vdwtype[jnrD+0];
448 fjx0 = _mm256_setzero_pd();
449 fjy0 = _mm256_setzero_pd();
450 fjz0 = _mm256_setzero_pd();
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 r00 = _mm256_mul_pd(rsq00,rinv00);
457 r00 = _mm256_andnot_pd(dummy_mask,r00);
459 /* Compute parameters for interactions between i and j atoms */
460 qq00 = _mm256_mul_pd(iq0,jq0);
461 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
462 vdwioffsetptr0+vdwjidx0B,
463 vdwioffsetptr0+vdwjidx0C,
464 vdwioffsetptr0+vdwjidx0D,
467 /* Calculate table index by multiplying r with table scale and truncate to integer */
468 rt = _mm256_mul_pd(r00,vftabscale);
469 vfitab = _mm256_cvttpd_epi32(rt);
470 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
471 vfitab = _mm_slli_epi32(vfitab,3);
473 /* COULOMB ELECTROSTATICS */
474 velec = _mm256_mul_pd(qq00,rinv00);
475 felec = _mm256_mul_pd(velec,rinvsq00);
477 /* CUBIC SPLINE TABLE DISPERSION */
478 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
479 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
480 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
481 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
482 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
483 Heps = _mm256_mul_pd(vfeps,H);
484 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
485 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
486 vvdw6 = _mm256_mul_pd(c6_00,VV);
487 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
488 fvdw6 = _mm256_mul_pd(c6_00,FF);
490 /* CUBIC SPLINE TABLE REPULSION */
491 vfitab = _mm_add_epi32(vfitab,ifour);
492 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
493 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
494 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
495 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
496 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
497 Heps = _mm256_mul_pd(vfeps,H);
498 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
499 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
500 vvdw12 = _mm256_mul_pd(c12_00,VV);
501 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
502 fvdw12 = _mm256_mul_pd(c12_00,FF);
503 vvdw = _mm256_add_pd(vvdw12,vvdw6);
504 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm256_andnot_pd(dummy_mask,velec);
508 velecsum = _mm256_add_pd(velecsum,velec);
509 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
510 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
512 fscal = _mm256_add_pd(felec,fvdw);
514 fscal = _mm256_andnot_pd(dummy_mask,fscal);
516 /* Calculate temporary vectorial force */
517 tx = _mm256_mul_pd(fscal,dx00);
518 ty = _mm256_mul_pd(fscal,dy00);
519 tz = _mm256_mul_pd(fscal,dz00);
521 /* Update vectorial force */
522 fix0 = _mm256_add_pd(fix0,tx);
523 fiy0 = _mm256_add_pd(fiy0,ty);
524 fiz0 = _mm256_add_pd(fiz0,tz);
526 fjx0 = _mm256_add_pd(fjx0,tx);
527 fjy0 = _mm256_add_pd(fjy0,ty);
528 fjz0 = _mm256_add_pd(fjz0,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 /* Compute parameters for interactions between i and j atoms */
535 qq10 = _mm256_mul_pd(iq1,jq0);
537 /* COULOMB ELECTROSTATICS */
538 velec = _mm256_mul_pd(qq10,rinv10);
539 felec = _mm256_mul_pd(velec,rinvsq10);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm256_andnot_pd(dummy_mask,velec);
543 velecsum = _mm256_add_pd(velecsum,velec);
547 fscal = _mm256_andnot_pd(dummy_mask,fscal);
549 /* Calculate temporary vectorial force */
550 tx = _mm256_mul_pd(fscal,dx10);
551 ty = _mm256_mul_pd(fscal,dy10);
552 tz = _mm256_mul_pd(fscal,dz10);
554 /* Update vectorial force */
555 fix1 = _mm256_add_pd(fix1,tx);
556 fiy1 = _mm256_add_pd(fiy1,ty);
557 fiz1 = _mm256_add_pd(fiz1,tz);
559 fjx0 = _mm256_add_pd(fjx0,tx);
560 fjy0 = _mm256_add_pd(fjy0,ty);
561 fjz0 = _mm256_add_pd(fjz0,tz);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 /* Compute parameters for interactions between i and j atoms */
568 qq20 = _mm256_mul_pd(iq2,jq0);
570 /* COULOMB ELECTROSTATICS */
571 velec = _mm256_mul_pd(qq20,rinv20);
572 felec = _mm256_mul_pd(velec,rinvsq20);
574 /* Update potential sum for this i atom from the interaction with this j atom. */
575 velec = _mm256_andnot_pd(dummy_mask,velec);
576 velecsum = _mm256_add_pd(velecsum,velec);
580 fscal = _mm256_andnot_pd(dummy_mask,fscal);
582 /* Calculate temporary vectorial force */
583 tx = _mm256_mul_pd(fscal,dx20);
584 ty = _mm256_mul_pd(fscal,dy20);
585 tz = _mm256_mul_pd(fscal,dz20);
587 /* Update vectorial force */
588 fix2 = _mm256_add_pd(fix2,tx);
589 fiy2 = _mm256_add_pd(fiy2,ty);
590 fiz2 = _mm256_add_pd(fiz2,tz);
592 fjx0 = _mm256_add_pd(fjx0,tx);
593 fjy0 = _mm256_add_pd(fjy0,ty);
594 fjz0 = _mm256_add_pd(fjz0,tz);
596 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
597 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
598 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
599 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
601 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
603 /* Inner loop uses 120 flops */
606 /* End of innermost loop */
608 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
609 f+i_coord_offset,fshift+i_shift_offset);
612 /* Update potential energies */
613 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
614 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
616 /* Increment number of inner iterations */
617 inneriter += j_index_end - j_index_start;
619 /* Outer loop uses 20 flops */
622 /* Increment number of outer iterations */
625 /* Update outer/inner flops */
627 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
630 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_double
631 * Electrostatics interaction: Coulomb
632 * VdW interaction: CubicSplineTable
633 * Geometry: Water3-Particle
634 * Calculate force/pot: Force
637 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_double
638 (t_nblist * gmx_restrict nlist,
639 rvec * gmx_restrict xx,
640 rvec * gmx_restrict ff,
641 t_forcerec * gmx_restrict fr,
642 t_mdatoms * gmx_restrict mdatoms,
643 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
644 t_nrnb * gmx_restrict nrnb)
646 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
647 * just 0 for non-waters.
648 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
649 * jnr indices corresponding to data put in the four positions in the SIMD register.
651 int i_shift_offset,i_coord_offset,outeriter,inneriter;
652 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
653 int jnrA,jnrB,jnrC,jnrD;
654 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
655 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
656 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
657 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
659 real *shiftvec,*fshift,*x,*f;
660 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
662 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
663 real * vdwioffsetptr0;
664 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
665 real * vdwioffsetptr1;
666 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
667 real * vdwioffsetptr2;
668 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
669 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
670 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
671 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
672 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
673 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
674 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
677 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
680 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
681 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
683 __m128i ifour = _mm_set1_epi32(4);
684 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
686 __m256d dummy_mask,cutoff_mask;
687 __m128 tmpmask0,tmpmask1;
688 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
689 __m256d one = _mm256_set1_pd(1.0);
690 __m256d two = _mm256_set1_pd(2.0);
696 jindex = nlist->jindex;
698 shiftidx = nlist->shift;
700 shiftvec = fr->shift_vec[0];
701 fshift = fr->fshift[0];
702 facel = _mm256_set1_pd(fr->epsfac);
703 charge = mdatoms->chargeA;
704 nvdwtype = fr->ntype;
706 vdwtype = mdatoms->typeA;
708 vftab = kernel_data->table_vdw->data;
709 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
711 /* Setup water-specific parameters */
712 inr = nlist->iinr[0];
713 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
714 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
715 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
716 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
718 /* Avoid stupid compiler warnings */
719 jnrA = jnrB = jnrC = jnrD = 0;
728 for(iidx=0;iidx<4*DIM;iidx++)
733 /* Start outer loop over neighborlists */
734 for(iidx=0; iidx<nri; iidx++)
736 /* Load shift vector for this list */
737 i_shift_offset = DIM*shiftidx[iidx];
739 /* Load limits for loop over neighbors */
740 j_index_start = jindex[iidx];
741 j_index_end = jindex[iidx+1];
743 /* Get outer coordinate index */
745 i_coord_offset = DIM*inr;
747 /* Load i particle coords and add shift vector */
748 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
749 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
751 fix0 = _mm256_setzero_pd();
752 fiy0 = _mm256_setzero_pd();
753 fiz0 = _mm256_setzero_pd();
754 fix1 = _mm256_setzero_pd();
755 fiy1 = _mm256_setzero_pd();
756 fiz1 = _mm256_setzero_pd();
757 fix2 = _mm256_setzero_pd();
758 fiy2 = _mm256_setzero_pd();
759 fiz2 = _mm256_setzero_pd();
761 /* Start inner kernel loop */
762 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
765 /* Get j neighbor index, and coordinate index */
770 j_coord_offsetA = DIM*jnrA;
771 j_coord_offsetB = DIM*jnrB;
772 j_coord_offsetC = DIM*jnrC;
773 j_coord_offsetD = DIM*jnrD;
775 /* load j atom coordinates */
776 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
777 x+j_coord_offsetC,x+j_coord_offsetD,
780 /* Calculate displacement vector */
781 dx00 = _mm256_sub_pd(ix0,jx0);
782 dy00 = _mm256_sub_pd(iy0,jy0);
783 dz00 = _mm256_sub_pd(iz0,jz0);
784 dx10 = _mm256_sub_pd(ix1,jx0);
785 dy10 = _mm256_sub_pd(iy1,jy0);
786 dz10 = _mm256_sub_pd(iz1,jz0);
787 dx20 = _mm256_sub_pd(ix2,jx0);
788 dy20 = _mm256_sub_pd(iy2,jy0);
789 dz20 = _mm256_sub_pd(iz2,jz0);
791 /* Calculate squared distance and things based on it */
792 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
793 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
794 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
796 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
797 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
798 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
800 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
801 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
802 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
804 /* Load parameters for j particles */
805 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
806 charge+jnrC+0,charge+jnrD+0);
807 vdwjidx0A = 2*vdwtype[jnrA+0];
808 vdwjidx0B = 2*vdwtype[jnrB+0];
809 vdwjidx0C = 2*vdwtype[jnrC+0];
810 vdwjidx0D = 2*vdwtype[jnrD+0];
812 fjx0 = _mm256_setzero_pd();
813 fjy0 = _mm256_setzero_pd();
814 fjz0 = _mm256_setzero_pd();
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 r00 = _mm256_mul_pd(rsq00,rinv00);
822 /* Compute parameters for interactions between i and j atoms */
823 qq00 = _mm256_mul_pd(iq0,jq0);
824 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
825 vdwioffsetptr0+vdwjidx0B,
826 vdwioffsetptr0+vdwjidx0C,
827 vdwioffsetptr0+vdwjidx0D,
830 /* Calculate table index by multiplying r with table scale and truncate to integer */
831 rt = _mm256_mul_pd(r00,vftabscale);
832 vfitab = _mm256_cvttpd_epi32(rt);
833 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
834 vfitab = _mm_slli_epi32(vfitab,3);
836 /* COULOMB ELECTROSTATICS */
837 velec = _mm256_mul_pd(qq00,rinv00);
838 felec = _mm256_mul_pd(velec,rinvsq00);
840 /* CUBIC SPLINE TABLE DISPERSION */
841 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
842 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
843 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
844 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
845 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
846 Heps = _mm256_mul_pd(vfeps,H);
847 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
848 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
849 fvdw6 = _mm256_mul_pd(c6_00,FF);
851 /* CUBIC SPLINE TABLE REPULSION */
852 vfitab = _mm_add_epi32(vfitab,ifour);
853 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
854 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
855 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
856 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
857 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
858 Heps = _mm256_mul_pd(vfeps,H);
859 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
860 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
861 fvdw12 = _mm256_mul_pd(c12_00,FF);
862 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
864 fscal = _mm256_add_pd(felec,fvdw);
866 /* Calculate temporary vectorial force */
867 tx = _mm256_mul_pd(fscal,dx00);
868 ty = _mm256_mul_pd(fscal,dy00);
869 tz = _mm256_mul_pd(fscal,dz00);
871 /* Update vectorial force */
872 fix0 = _mm256_add_pd(fix0,tx);
873 fiy0 = _mm256_add_pd(fiy0,ty);
874 fiz0 = _mm256_add_pd(fiz0,tz);
876 fjx0 = _mm256_add_pd(fjx0,tx);
877 fjy0 = _mm256_add_pd(fjy0,ty);
878 fjz0 = _mm256_add_pd(fjz0,tz);
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 /* Compute parameters for interactions between i and j atoms */
885 qq10 = _mm256_mul_pd(iq1,jq0);
887 /* COULOMB ELECTROSTATICS */
888 velec = _mm256_mul_pd(qq10,rinv10);
889 felec = _mm256_mul_pd(velec,rinvsq10);
893 /* Calculate temporary vectorial force */
894 tx = _mm256_mul_pd(fscal,dx10);
895 ty = _mm256_mul_pd(fscal,dy10);
896 tz = _mm256_mul_pd(fscal,dz10);
898 /* Update vectorial force */
899 fix1 = _mm256_add_pd(fix1,tx);
900 fiy1 = _mm256_add_pd(fiy1,ty);
901 fiz1 = _mm256_add_pd(fiz1,tz);
903 fjx0 = _mm256_add_pd(fjx0,tx);
904 fjy0 = _mm256_add_pd(fjy0,ty);
905 fjz0 = _mm256_add_pd(fjz0,tz);
907 /**************************
908 * CALCULATE INTERACTIONS *
909 **************************/
911 /* Compute parameters for interactions between i and j atoms */
912 qq20 = _mm256_mul_pd(iq2,jq0);
914 /* COULOMB ELECTROSTATICS */
915 velec = _mm256_mul_pd(qq20,rinv20);
916 felec = _mm256_mul_pd(velec,rinvsq20);
920 /* Calculate temporary vectorial force */
921 tx = _mm256_mul_pd(fscal,dx20);
922 ty = _mm256_mul_pd(fscal,dy20);
923 tz = _mm256_mul_pd(fscal,dz20);
925 /* Update vectorial force */
926 fix2 = _mm256_add_pd(fix2,tx);
927 fiy2 = _mm256_add_pd(fiy2,ty);
928 fiz2 = _mm256_add_pd(fiz2,tz);
930 fjx0 = _mm256_add_pd(fjx0,tx);
931 fjy0 = _mm256_add_pd(fjy0,ty);
932 fjz0 = _mm256_add_pd(fjz0,tz);
934 fjptrA = f+j_coord_offsetA;
935 fjptrB = f+j_coord_offsetB;
936 fjptrC = f+j_coord_offsetC;
937 fjptrD = f+j_coord_offsetD;
939 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
941 /* Inner loop uses 108 flops */
947 /* Get j neighbor index, and coordinate index */
948 jnrlistA = jjnr[jidx];
949 jnrlistB = jjnr[jidx+1];
950 jnrlistC = jjnr[jidx+2];
951 jnrlistD = jjnr[jidx+3];
952 /* Sign of each element will be negative for non-real atoms.
953 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
954 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
956 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
958 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
959 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
960 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
962 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
963 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
964 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
965 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
966 j_coord_offsetA = DIM*jnrA;
967 j_coord_offsetB = DIM*jnrB;
968 j_coord_offsetC = DIM*jnrC;
969 j_coord_offsetD = DIM*jnrD;
971 /* load j atom coordinates */
972 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
973 x+j_coord_offsetC,x+j_coord_offsetD,
976 /* Calculate displacement vector */
977 dx00 = _mm256_sub_pd(ix0,jx0);
978 dy00 = _mm256_sub_pd(iy0,jy0);
979 dz00 = _mm256_sub_pd(iz0,jz0);
980 dx10 = _mm256_sub_pd(ix1,jx0);
981 dy10 = _mm256_sub_pd(iy1,jy0);
982 dz10 = _mm256_sub_pd(iz1,jz0);
983 dx20 = _mm256_sub_pd(ix2,jx0);
984 dy20 = _mm256_sub_pd(iy2,jy0);
985 dz20 = _mm256_sub_pd(iz2,jz0);
987 /* Calculate squared distance and things based on it */
988 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
989 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
990 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
992 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
993 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
994 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
996 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
997 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
998 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1000 /* Load parameters for j particles */
1001 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1002 charge+jnrC+0,charge+jnrD+0);
1003 vdwjidx0A = 2*vdwtype[jnrA+0];
1004 vdwjidx0B = 2*vdwtype[jnrB+0];
1005 vdwjidx0C = 2*vdwtype[jnrC+0];
1006 vdwjidx0D = 2*vdwtype[jnrD+0];
1008 fjx0 = _mm256_setzero_pd();
1009 fjy0 = _mm256_setzero_pd();
1010 fjz0 = _mm256_setzero_pd();
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 r00 = _mm256_mul_pd(rsq00,rinv00);
1017 r00 = _mm256_andnot_pd(dummy_mask,r00);
1019 /* Compute parameters for interactions between i and j atoms */
1020 qq00 = _mm256_mul_pd(iq0,jq0);
1021 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1022 vdwioffsetptr0+vdwjidx0B,
1023 vdwioffsetptr0+vdwjidx0C,
1024 vdwioffsetptr0+vdwjidx0D,
1027 /* Calculate table index by multiplying r with table scale and truncate to integer */
1028 rt = _mm256_mul_pd(r00,vftabscale);
1029 vfitab = _mm256_cvttpd_epi32(rt);
1030 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1031 vfitab = _mm_slli_epi32(vfitab,3);
1033 /* COULOMB ELECTROSTATICS */
1034 velec = _mm256_mul_pd(qq00,rinv00);
1035 felec = _mm256_mul_pd(velec,rinvsq00);
1037 /* CUBIC SPLINE TABLE DISPERSION */
1038 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1039 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1040 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1041 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1042 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1043 Heps = _mm256_mul_pd(vfeps,H);
1044 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1045 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1046 fvdw6 = _mm256_mul_pd(c6_00,FF);
1048 /* CUBIC SPLINE TABLE REPULSION */
1049 vfitab = _mm_add_epi32(vfitab,ifour);
1050 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1051 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1052 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1053 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1054 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1055 Heps = _mm256_mul_pd(vfeps,H);
1056 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1057 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1058 fvdw12 = _mm256_mul_pd(c12_00,FF);
1059 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1061 fscal = _mm256_add_pd(felec,fvdw);
1063 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1065 /* Calculate temporary vectorial force */
1066 tx = _mm256_mul_pd(fscal,dx00);
1067 ty = _mm256_mul_pd(fscal,dy00);
1068 tz = _mm256_mul_pd(fscal,dz00);
1070 /* Update vectorial force */
1071 fix0 = _mm256_add_pd(fix0,tx);
1072 fiy0 = _mm256_add_pd(fiy0,ty);
1073 fiz0 = _mm256_add_pd(fiz0,tz);
1075 fjx0 = _mm256_add_pd(fjx0,tx);
1076 fjy0 = _mm256_add_pd(fjy0,ty);
1077 fjz0 = _mm256_add_pd(fjz0,tz);
1079 /**************************
1080 * CALCULATE INTERACTIONS *
1081 **************************/
1083 /* Compute parameters for interactions between i and j atoms */
1084 qq10 = _mm256_mul_pd(iq1,jq0);
1086 /* COULOMB ELECTROSTATICS */
1087 velec = _mm256_mul_pd(qq10,rinv10);
1088 felec = _mm256_mul_pd(velec,rinvsq10);
1092 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1094 /* Calculate temporary vectorial force */
1095 tx = _mm256_mul_pd(fscal,dx10);
1096 ty = _mm256_mul_pd(fscal,dy10);
1097 tz = _mm256_mul_pd(fscal,dz10);
1099 /* Update vectorial force */
1100 fix1 = _mm256_add_pd(fix1,tx);
1101 fiy1 = _mm256_add_pd(fiy1,ty);
1102 fiz1 = _mm256_add_pd(fiz1,tz);
1104 fjx0 = _mm256_add_pd(fjx0,tx);
1105 fjy0 = _mm256_add_pd(fjy0,ty);
1106 fjz0 = _mm256_add_pd(fjz0,tz);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 /* Compute parameters for interactions between i and j atoms */
1113 qq20 = _mm256_mul_pd(iq2,jq0);
1115 /* COULOMB ELECTROSTATICS */
1116 velec = _mm256_mul_pd(qq20,rinv20);
1117 felec = _mm256_mul_pd(velec,rinvsq20);
1121 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1123 /* Calculate temporary vectorial force */
1124 tx = _mm256_mul_pd(fscal,dx20);
1125 ty = _mm256_mul_pd(fscal,dy20);
1126 tz = _mm256_mul_pd(fscal,dz20);
1128 /* Update vectorial force */
1129 fix2 = _mm256_add_pd(fix2,tx);
1130 fiy2 = _mm256_add_pd(fiy2,ty);
1131 fiz2 = _mm256_add_pd(fiz2,tz);
1133 fjx0 = _mm256_add_pd(fjx0,tx);
1134 fjy0 = _mm256_add_pd(fjy0,ty);
1135 fjz0 = _mm256_add_pd(fjz0,tz);
1137 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1138 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1139 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1140 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1142 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1144 /* Inner loop uses 109 flops */
1147 /* End of innermost loop */
1149 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1150 f+i_coord_offset,fshift+i_shift_offset);
1152 /* Increment number of inner iterations */
1153 inneriter += j_index_end - j_index_start;
1155 /* Outer loop uses 18 flops */
1158 /* Increment number of outer iterations */
1161 /* Update outer/inner flops */
1163 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);