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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 "types/simple.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_ElecCSTab_VdwCSTab_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_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_elec_vdw->data;
132 vftabscale = _mm256_set1_pd(kernel_data->table_elec_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 /* Load parameters for j particles */
228 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 fjx0 = _mm256_setzero_pd();
236 fjy0 = _mm256_setzero_pd();
237 fjz0 = _mm256_setzero_pd();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm256_mul_pd(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm256_mul_pd(iq0,jq0);
247 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
248 vdwioffsetptr0+vdwjidx0B,
249 vdwioffsetptr0+vdwjidx0C,
250 vdwioffsetptr0+vdwjidx0D,
253 /* Calculate table index by multiplying r with table scale and truncate to integer */
254 rt = _mm256_mul_pd(r00,vftabscale);
255 vfitab = _mm256_cvttpd_epi32(rt);
256 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
257 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
259 /* CUBIC SPLINE TABLE ELECTROSTATICS */
260 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
261 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
262 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
263 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
264 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
265 Heps = _mm256_mul_pd(vfeps,H);
266 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
267 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
268 velec = _mm256_mul_pd(qq00,VV);
269 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
270 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
272 /* CUBIC SPLINE TABLE DISPERSION */
273 vfitab = _mm_add_epi32(vfitab,ifour);
274 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
275 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
276 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
277 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
278 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
279 Heps = _mm256_mul_pd(vfeps,H);
280 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
281 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
282 vvdw6 = _mm256_mul_pd(c6_00,VV);
283 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
284 fvdw6 = _mm256_mul_pd(c6_00,FF);
286 /* CUBIC SPLINE TABLE REPULSION */
287 vfitab = _mm_add_epi32(vfitab,ifour);
288 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
289 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
290 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
291 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
292 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
293 Heps = _mm256_mul_pd(vfeps,H);
294 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
295 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
296 vvdw12 = _mm256_mul_pd(c12_00,VV);
297 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
298 fvdw12 = _mm256_mul_pd(c12_00,FF);
299 vvdw = _mm256_add_pd(vvdw12,vvdw6);
300 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velecsum = _mm256_add_pd(velecsum,velec);
304 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
306 fscal = _mm256_add_pd(felec,fvdw);
308 /* Calculate temporary vectorial force */
309 tx = _mm256_mul_pd(fscal,dx00);
310 ty = _mm256_mul_pd(fscal,dy00);
311 tz = _mm256_mul_pd(fscal,dz00);
313 /* Update vectorial force */
314 fix0 = _mm256_add_pd(fix0,tx);
315 fiy0 = _mm256_add_pd(fiy0,ty);
316 fiz0 = _mm256_add_pd(fiz0,tz);
318 fjx0 = _mm256_add_pd(fjx0,tx);
319 fjy0 = _mm256_add_pd(fjy0,ty);
320 fjz0 = _mm256_add_pd(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 r10 = _mm256_mul_pd(rsq10,rinv10);
328 /* Compute parameters for interactions between i and j atoms */
329 qq10 = _mm256_mul_pd(iq1,jq0);
331 /* Calculate table index by multiplying r with table scale and truncate to integer */
332 rt = _mm256_mul_pd(r10,vftabscale);
333 vfitab = _mm256_cvttpd_epi32(rt);
334 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
335 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
337 /* CUBIC SPLINE TABLE ELECTROSTATICS */
338 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
339 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
340 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
341 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
342 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
343 Heps = _mm256_mul_pd(vfeps,H);
344 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
345 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
346 velec = _mm256_mul_pd(qq10,VV);
347 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
348 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velecsum = _mm256_add_pd(velecsum,velec);
355 /* Calculate temporary vectorial force */
356 tx = _mm256_mul_pd(fscal,dx10);
357 ty = _mm256_mul_pd(fscal,dy10);
358 tz = _mm256_mul_pd(fscal,dz10);
360 /* Update vectorial force */
361 fix1 = _mm256_add_pd(fix1,tx);
362 fiy1 = _mm256_add_pd(fiy1,ty);
363 fiz1 = _mm256_add_pd(fiz1,tz);
365 fjx0 = _mm256_add_pd(fjx0,tx);
366 fjy0 = _mm256_add_pd(fjy0,ty);
367 fjz0 = _mm256_add_pd(fjz0,tz);
369 /**************************
370 * CALCULATE INTERACTIONS *
371 **************************/
373 r20 = _mm256_mul_pd(rsq20,rinv20);
375 /* Compute parameters for interactions between i and j atoms */
376 qq20 = _mm256_mul_pd(iq2,jq0);
378 /* Calculate table index by multiplying r with table scale and truncate to integer */
379 rt = _mm256_mul_pd(r20,vftabscale);
380 vfitab = _mm256_cvttpd_epi32(rt);
381 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
382 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
384 /* CUBIC SPLINE TABLE ELECTROSTATICS */
385 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
386 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
387 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
388 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
389 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
390 Heps = _mm256_mul_pd(vfeps,H);
391 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
392 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
393 velec = _mm256_mul_pd(qq20,VV);
394 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
395 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velecsum = _mm256_add_pd(velecsum,velec);
402 /* Calculate temporary vectorial force */
403 tx = _mm256_mul_pd(fscal,dx20);
404 ty = _mm256_mul_pd(fscal,dy20);
405 tz = _mm256_mul_pd(fscal,dz20);
407 /* Update vectorial force */
408 fix2 = _mm256_add_pd(fix2,tx);
409 fiy2 = _mm256_add_pd(fiy2,ty);
410 fiz2 = _mm256_add_pd(fiz2,tz);
412 fjx0 = _mm256_add_pd(fjx0,tx);
413 fjy0 = _mm256_add_pd(fjy0,ty);
414 fjz0 = _mm256_add_pd(fjz0,tz);
416 fjptrA = f+j_coord_offsetA;
417 fjptrB = f+j_coord_offsetB;
418 fjptrC = f+j_coord_offsetC;
419 fjptrD = f+j_coord_offsetD;
421 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
423 /* Inner loop uses 162 flops */
429 /* Get j neighbor index, and coordinate index */
430 jnrlistA = jjnr[jidx];
431 jnrlistB = jjnr[jidx+1];
432 jnrlistC = jjnr[jidx+2];
433 jnrlistD = jjnr[jidx+3];
434 /* Sign of each element will be negative for non-real atoms.
435 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
436 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
438 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
440 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
441 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
442 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
444 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
445 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
446 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
447 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
448 j_coord_offsetA = DIM*jnrA;
449 j_coord_offsetB = DIM*jnrB;
450 j_coord_offsetC = DIM*jnrC;
451 j_coord_offsetD = DIM*jnrD;
453 /* load j atom coordinates */
454 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
455 x+j_coord_offsetC,x+j_coord_offsetD,
458 /* Calculate displacement vector */
459 dx00 = _mm256_sub_pd(ix0,jx0);
460 dy00 = _mm256_sub_pd(iy0,jy0);
461 dz00 = _mm256_sub_pd(iz0,jz0);
462 dx10 = _mm256_sub_pd(ix1,jx0);
463 dy10 = _mm256_sub_pd(iy1,jy0);
464 dz10 = _mm256_sub_pd(iz1,jz0);
465 dx20 = _mm256_sub_pd(ix2,jx0);
466 dy20 = _mm256_sub_pd(iy2,jy0);
467 dz20 = _mm256_sub_pd(iz2,jz0);
469 /* Calculate squared distance and things based on it */
470 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
471 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
472 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
474 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
475 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
476 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
478 /* Load parameters for j particles */
479 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
480 charge+jnrC+0,charge+jnrD+0);
481 vdwjidx0A = 2*vdwtype[jnrA+0];
482 vdwjidx0B = 2*vdwtype[jnrB+0];
483 vdwjidx0C = 2*vdwtype[jnrC+0];
484 vdwjidx0D = 2*vdwtype[jnrD+0];
486 fjx0 = _mm256_setzero_pd();
487 fjy0 = _mm256_setzero_pd();
488 fjz0 = _mm256_setzero_pd();
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 r00 = _mm256_mul_pd(rsq00,rinv00);
495 r00 = _mm256_andnot_pd(dummy_mask,r00);
497 /* Compute parameters for interactions between i and j atoms */
498 qq00 = _mm256_mul_pd(iq0,jq0);
499 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
500 vdwioffsetptr0+vdwjidx0B,
501 vdwioffsetptr0+vdwjidx0C,
502 vdwioffsetptr0+vdwjidx0D,
505 /* Calculate table index by multiplying r with table scale and truncate to integer */
506 rt = _mm256_mul_pd(r00,vftabscale);
507 vfitab = _mm256_cvttpd_epi32(rt);
508 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
509 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
511 /* CUBIC SPLINE TABLE ELECTROSTATICS */
512 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
513 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
514 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
515 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
516 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
517 Heps = _mm256_mul_pd(vfeps,H);
518 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
519 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
520 velec = _mm256_mul_pd(qq00,VV);
521 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
522 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
524 /* CUBIC SPLINE TABLE DISPERSION */
525 vfitab = _mm_add_epi32(vfitab,ifour);
526 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
527 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
528 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
529 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
530 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
531 Heps = _mm256_mul_pd(vfeps,H);
532 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
533 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
534 vvdw6 = _mm256_mul_pd(c6_00,VV);
535 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
536 fvdw6 = _mm256_mul_pd(c6_00,FF);
538 /* CUBIC SPLINE TABLE REPULSION */
539 vfitab = _mm_add_epi32(vfitab,ifour);
540 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
541 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
542 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
543 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
544 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
545 Heps = _mm256_mul_pd(vfeps,H);
546 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
547 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
548 vvdw12 = _mm256_mul_pd(c12_00,VV);
549 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
550 fvdw12 = _mm256_mul_pd(c12_00,FF);
551 vvdw = _mm256_add_pd(vvdw12,vvdw6);
552 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm256_andnot_pd(dummy_mask,velec);
556 velecsum = _mm256_add_pd(velecsum,velec);
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_andnot_pd(dummy_mask,fscal);
564 /* Calculate temporary vectorial force */
565 tx = _mm256_mul_pd(fscal,dx00);
566 ty = _mm256_mul_pd(fscal,dy00);
567 tz = _mm256_mul_pd(fscal,dz00);
569 /* Update vectorial force */
570 fix0 = _mm256_add_pd(fix0,tx);
571 fiy0 = _mm256_add_pd(fiy0,ty);
572 fiz0 = _mm256_add_pd(fiz0,tz);
574 fjx0 = _mm256_add_pd(fjx0,tx);
575 fjy0 = _mm256_add_pd(fjy0,ty);
576 fjz0 = _mm256_add_pd(fjz0,tz);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 r10 = _mm256_mul_pd(rsq10,rinv10);
583 r10 = _mm256_andnot_pd(dummy_mask,r10);
585 /* Compute parameters for interactions between i and j atoms */
586 qq10 = _mm256_mul_pd(iq1,jq0);
588 /* Calculate table index by multiplying r with table scale and truncate to integer */
589 rt = _mm256_mul_pd(r10,vftabscale);
590 vfitab = _mm256_cvttpd_epi32(rt);
591 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
592 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
594 /* CUBIC SPLINE TABLE ELECTROSTATICS */
595 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
596 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
597 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
598 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
599 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
600 Heps = _mm256_mul_pd(vfeps,H);
601 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
602 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
603 velec = _mm256_mul_pd(qq10,VV);
604 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
605 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _mm256_andnot_pd(dummy_mask,velec);
609 velecsum = _mm256_add_pd(velecsum,velec);
613 fscal = _mm256_andnot_pd(dummy_mask,fscal);
615 /* Calculate temporary vectorial force */
616 tx = _mm256_mul_pd(fscal,dx10);
617 ty = _mm256_mul_pd(fscal,dy10);
618 tz = _mm256_mul_pd(fscal,dz10);
620 /* Update vectorial force */
621 fix1 = _mm256_add_pd(fix1,tx);
622 fiy1 = _mm256_add_pd(fiy1,ty);
623 fiz1 = _mm256_add_pd(fiz1,tz);
625 fjx0 = _mm256_add_pd(fjx0,tx);
626 fjy0 = _mm256_add_pd(fjy0,ty);
627 fjz0 = _mm256_add_pd(fjz0,tz);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 r20 = _mm256_mul_pd(rsq20,rinv20);
634 r20 = _mm256_andnot_pd(dummy_mask,r20);
636 /* Compute parameters for interactions between i and j atoms */
637 qq20 = _mm256_mul_pd(iq2,jq0);
639 /* Calculate table index by multiplying r with table scale and truncate to integer */
640 rt = _mm256_mul_pd(r20,vftabscale);
641 vfitab = _mm256_cvttpd_epi32(rt);
642 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
643 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
645 /* CUBIC SPLINE TABLE ELECTROSTATICS */
646 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
647 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
648 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
649 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
650 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
651 Heps = _mm256_mul_pd(vfeps,H);
652 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
653 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
654 velec = _mm256_mul_pd(qq20,VV);
655 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
656 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velec = _mm256_andnot_pd(dummy_mask,velec);
660 velecsum = _mm256_add_pd(velecsum,velec);
664 fscal = _mm256_andnot_pd(dummy_mask,fscal);
666 /* Calculate temporary vectorial force */
667 tx = _mm256_mul_pd(fscal,dx20);
668 ty = _mm256_mul_pd(fscal,dy20);
669 tz = _mm256_mul_pd(fscal,dz20);
671 /* Update vectorial force */
672 fix2 = _mm256_add_pd(fix2,tx);
673 fiy2 = _mm256_add_pd(fiy2,ty);
674 fiz2 = _mm256_add_pd(fiz2,tz);
676 fjx0 = _mm256_add_pd(fjx0,tx);
677 fjy0 = _mm256_add_pd(fjy0,ty);
678 fjz0 = _mm256_add_pd(fjz0,tz);
680 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
681 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
682 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
683 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
685 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
687 /* Inner loop uses 165 flops */
690 /* End of innermost loop */
692 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
693 f+i_coord_offset,fshift+i_shift_offset);
696 /* Update potential energies */
697 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
698 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
700 /* Increment number of inner iterations */
701 inneriter += j_index_end - j_index_start;
703 /* Outer loop uses 20 flops */
706 /* Increment number of outer iterations */
709 /* Update outer/inner flops */
711 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*165);
714 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_double
715 * Electrostatics interaction: CubicSplineTable
716 * VdW interaction: CubicSplineTable
717 * Geometry: Water3-Particle
718 * Calculate force/pot: Force
721 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_double
722 (t_nblist * gmx_restrict nlist,
723 rvec * gmx_restrict xx,
724 rvec * gmx_restrict ff,
725 t_forcerec * gmx_restrict fr,
726 t_mdatoms * gmx_restrict mdatoms,
727 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
728 t_nrnb * gmx_restrict nrnb)
730 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
731 * just 0 for non-waters.
732 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
733 * jnr indices corresponding to data put in the four positions in the SIMD register.
735 int i_shift_offset,i_coord_offset,outeriter,inneriter;
736 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
737 int jnrA,jnrB,jnrC,jnrD;
738 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
739 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
740 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
741 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
743 real *shiftvec,*fshift,*x,*f;
744 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
746 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
747 real * vdwioffsetptr0;
748 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
749 real * vdwioffsetptr1;
750 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
751 real * vdwioffsetptr2;
752 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
753 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
754 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
755 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
756 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
757 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
758 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
761 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
764 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
765 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
767 __m128i ifour = _mm_set1_epi32(4);
768 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
770 __m256d dummy_mask,cutoff_mask;
771 __m128 tmpmask0,tmpmask1;
772 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
773 __m256d one = _mm256_set1_pd(1.0);
774 __m256d two = _mm256_set1_pd(2.0);
780 jindex = nlist->jindex;
782 shiftidx = nlist->shift;
784 shiftvec = fr->shift_vec[0];
785 fshift = fr->fshift[0];
786 facel = _mm256_set1_pd(fr->epsfac);
787 charge = mdatoms->chargeA;
788 nvdwtype = fr->ntype;
790 vdwtype = mdatoms->typeA;
792 vftab = kernel_data->table_elec_vdw->data;
793 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
795 /* Setup water-specific parameters */
796 inr = nlist->iinr[0];
797 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
798 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
799 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
800 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
802 /* Avoid stupid compiler warnings */
803 jnrA = jnrB = jnrC = jnrD = 0;
812 for(iidx=0;iidx<4*DIM;iidx++)
817 /* Start outer loop over neighborlists */
818 for(iidx=0; iidx<nri; iidx++)
820 /* Load shift vector for this list */
821 i_shift_offset = DIM*shiftidx[iidx];
823 /* Load limits for loop over neighbors */
824 j_index_start = jindex[iidx];
825 j_index_end = jindex[iidx+1];
827 /* Get outer coordinate index */
829 i_coord_offset = DIM*inr;
831 /* Load i particle coords and add shift vector */
832 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
833 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
835 fix0 = _mm256_setzero_pd();
836 fiy0 = _mm256_setzero_pd();
837 fiz0 = _mm256_setzero_pd();
838 fix1 = _mm256_setzero_pd();
839 fiy1 = _mm256_setzero_pd();
840 fiz1 = _mm256_setzero_pd();
841 fix2 = _mm256_setzero_pd();
842 fiy2 = _mm256_setzero_pd();
843 fiz2 = _mm256_setzero_pd();
845 /* Start inner kernel loop */
846 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
849 /* Get j neighbor index, and coordinate index */
854 j_coord_offsetA = DIM*jnrA;
855 j_coord_offsetB = DIM*jnrB;
856 j_coord_offsetC = DIM*jnrC;
857 j_coord_offsetD = DIM*jnrD;
859 /* load j atom coordinates */
860 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
861 x+j_coord_offsetC,x+j_coord_offsetD,
864 /* Calculate displacement vector */
865 dx00 = _mm256_sub_pd(ix0,jx0);
866 dy00 = _mm256_sub_pd(iy0,jy0);
867 dz00 = _mm256_sub_pd(iz0,jz0);
868 dx10 = _mm256_sub_pd(ix1,jx0);
869 dy10 = _mm256_sub_pd(iy1,jy0);
870 dz10 = _mm256_sub_pd(iz1,jz0);
871 dx20 = _mm256_sub_pd(ix2,jx0);
872 dy20 = _mm256_sub_pd(iy2,jy0);
873 dz20 = _mm256_sub_pd(iz2,jz0);
875 /* Calculate squared distance and things based on it */
876 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
877 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
878 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
880 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
881 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
882 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
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 r00 = _mm256_mul_pd(rsq00,rinv00);
902 /* Compute parameters for interactions between i and j atoms */
903 qq00 = _mm256_mul_pd(iq0,jq0);
904 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
905 vdwioffsetptr0+vdwjidx0B,
906 vdwioffsetptr0+vdwjidx0C,
907 vdwioffsetptr0+vdwjidx0D,
910 /* Calculate table index by multiplying r with table scale and truncate to integer */
911 rt = _mm256_mul_pd(r00,vftabscale);
912 vfitab = _mm256_cvttpd_epi32(rt);
913 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
914 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
916 /* CUBIC SPLINE TABLE ELECTROSTATICS */
917 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
918 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
919 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
920 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
921 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
922 Heps = _mm256_mul_pd(vfeps,H);
923 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
924 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
925 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
927 /* CUBIC SPLINE TABLE DISPERSION */
928 vfitab = _mm_add_epi32(vfitab,ifour);
929 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
930 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
931 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
932 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
933 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
934 Heps = _mm256_mul_pd(vfeps,H);
935 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
936 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
937 fvdw6 = _mm256_mul_pd(c6_00,FF);
939 /* CUBIC SPLINE TABLE REPULSION */
940 vfitab = _mm_add_epi32(vfitab,ifour);
941 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
942 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
943 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
944 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
945 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
946 Heps = _mm256_mul_pd(vfeps,H);
947 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
948 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
949 fvdw12 = _mm256_mul_pd(c12_00,FF);
950 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
952 fscal = _mm256_add_pd(felec,fvdw);
954 /* Calculate temporary vectorial force */
955 tx = _mm256_mul_pd(fscal,dx00);
956 ty = _mm256_mul_pd(fscal,dy00);
957 tz = _mm256_mul_pd(fscal,dz00);
959 /* Update vectorial force */
960 fix0 = _mm256_add_pd(fix0,tx);
961 fiy0 = _mm256_add_pd(fiy0,ty);
962 fiz0 = _mm256_add_pd(fiz0,tz);
964 fjx0 = _mm256_add_pd(fjx0,tx);
965 fjy0 = _mm256_add_pd(fjy0,ty);
966 fjz0 = _mm256_add_pd(fjz0,tz);
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 r10 = _mm256_mul_pd(rsq10,rinv10);
974 /* Compute parameters for interactions between i and j atoms */
975 qq10 = _mm256_mul_pd(iq1,jq0);
977 /* Calculate table index by multiplying r with table scale and truncate to integer */
978 rt = _mm256_mul_pd(r10,vftabscale);
979 vfitab = _mm256_cvttpd_epi32(rt);
980 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
981 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
983 /* CUBIC SPLINE TABLE ELECTROSTATICS */
984 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
985 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
986 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
987 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
988 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
989 Heps = _mm256_mul_pd(vfeps,H);
990 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
991 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
992 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
996 /* Calculate temporary vectorial force */
997 tx = _mm256_mul_pd(fscal,dx10);
998 ty = _mm256_mul_pd(fscal,dy10);
999 tz = _mm256_mul_pd(fscal,dz10);
1001 /* Update vectorial force */
1002 fix1 = _mm256_add_pd(fix1,tx);
1003 fiy1 = _mm256_add_pd(fiy1,ty);
1004 fiz1 = _mm256_add_pd(fiz1,tz);
1006 fjx0 = _mm256_add_pd(fjx0,tx);
1007 fjy0 = _mm256_add_pd(fjy0,ty);
1008 fjz0 = _mm256_add_pd(fjz0,tz);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 r20 = _mm256_mul_pd(rsq20,rinv20);
1016 /* Compute parameters for interactions between i and j atoms */
1017 qq20 = _mm256_mul_pd(iq2,jq0);
1019 /* Calculate table index by multiplying r with table scale and truncate to integer */
1020 rt = _mm256_mul_pd(r20,vftabscale);
1021 vfitab = _mm256_cvttpd_epi32(rt);
1022 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1023 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1025 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1026 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1027 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1028 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1029 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1030 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1031 Heps = _mm256_mul_pd(vfeps,H);
1032 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1033 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1034 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1038 /* Calculate temporary vectorial force */
1039 tx = _mm256_mul_pd(fscal,dx20);
1040 ty = _mm256_mul_pd(fscal,dy20);
1041 tz = _mm256_mul_pd(fscal,dz20);
1043 /* Update vectorial force */
1044 fix2 = _mm256_add_pd(fix2,tx);
1045 fiy2 = _mm256_add_pd(fiy2,ty);
1046 fiz2 = _mm256_add_pd(fiz2,tz);
1048 fjx0 = _mm256_add_pd(fjx0,tx);
1049 fjy0 = _mm256_add_pd(fjy0,ty);
1050 fjz0 = _mm256_add_pd(fjz0,tz);
1052 fjptrA = f+j_coord_offsetA;
1053 fjptrB = f+j_coord_offsetB;
1054 fjptrC = f+j_coord_offsetC;
1055 fjptrD = f+j_coord_offsetD;
1057 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1059 /* Inner loop uses 142 flops */
1062 if(jidx<j_index_end)
1065 /* Get j neighbor index, and coordinate index */
1066 jnrlistA = jjnr[jidx];
1067 jnrlistB = jjnr[jidx+1];
1068 jnrlistC = jjnr[jidx+2];
1069 jnrlistD = jjnr[jidx+3];
1070 /* Sign of each element will be negative for non-real atoms.
1071 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1072 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1074 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1076 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1077 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1078 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1080 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1081 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1082 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1083 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1084 j_coord_offsetA = DIM*jnrA;
1085 j_coord_offsetB = DIM*jnrB;
1086 j_coord_offsetC = DIM*jnrC;
1087 j_coord_offsetD = DIM*jnrD;
1089 /* load j atom coordinates */
1090 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1091 x+j_coord_offsetC,x+j_coord_offsetD,
1094 /* Calculate displacement vector */
1095 dx00 = _mm256_sub_pd(ix0,jx0);
1096 dy00 = _mm256_sub_pd(iy0,jy0);
1097 dz00 = _mm256_sub_pd(iz0,jz0);
1098 dx10 = _mm256_sub_pd(ix1,jx0);
1099 dy10 = _mm256_sub_pd(iy1,jy0);
1100 dz10 = _mm256_sub_pd(iz1,jz0);
1101 dx20 = _mm256_sub_pd(ix2,jx0);
1102 dy20 = _mm256_sub_pd(iy2,jy0);
1103 dz20 = _mm256_sub_pd(iz2,jz0);
1105 /* Calculate squared distance and things based on it */
1106 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1107 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1108 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1110 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1111 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1112 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1114 /* Load parameters for j particles */
1115 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1116 charge+jnrC+0,charge+jnrD+0);
1117 vdwjidx0A = 2*vdwtype[jnrA+0];
1118 vdwjidx0B = 2*vdwtype[jnrB+0];
1119 vdwjidx0C = 2*vdwtype[jnrC+0];
1120 vdwjidx0D = 2*vdwtype[jnrD+0];
1122 fjx0 = _mm256_setzero_pd();
1123 fjy0 = _mm256_setzero_pd();
1124 fjz0 = _mm256_setzero_pd();
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r00 = _mm256_mul_pd(rsq00,rinv00);
1131 r00 = _mm256_andnot_pd(dummy_mask,r00);
1133 /* Compute parameters for interactions between i and j atoms */
1134 qq00 = _mm256_mul_pd(iq0,jq0);
1135 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1136 vdwioffsetptr0+vdwjidx0B,
1137 vdwioffsetptr0+vdwjidx0C,
1138 vdwioffsetptr0+vdwjidx0D,
1141 /* Calculate table index by multiplying r with table scale and truncate to integer */
1142 rt = _mm256_mul_pd(r00,vftabscale);
1143 vfitab = _mm256_cvttpd_epi32(rt);
1144 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1145 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1147 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1148 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1149 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1150 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1151 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1152 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1153 Heps = _mm256_mul_pd(vfeps,H);
1154 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1155 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1156 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1158 /* CUBIC SPLINE TABLE DISPERSION */
1159 vfitab = _mm_add_epi32(vfitab,ifour);
1160 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1161 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1162 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1163 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1164 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1165 Heps = _mm256_mul_pd(vfeps,H);
1166 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1167 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1168 fvdw6 = _mm256_mul_pd(c6_00,FF);
1170 /* CUBIC SPLINE TABLE REPULSION */
1171 vfitab = _mm_add_epi32(vfitab,ifour);
1172 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1173 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1174 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1175 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1176 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1177 Heps = _mm256_mul_pd(vfeps,H);
1178 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1179 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1180 fvdw12 = _mm256_mul_pd(c12_00,FF);
1181 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1183 fscal = _mm256_add_pd(felec,fvdw);
1185 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1187 /* Calculate temporary vectorial force */
1188 tx = _mm256_mul_pd(fscal,dx00);
1189 ty = _mm256_mul_pd(fscal,dy00);
1190 tz = _mm256_mul_pd(fscal,dz00);
1192 /* Update vectorial force */
1193 fix0 = _mm256_add_pd(fix0,tx);
1194 fiy0 = _mm256_add_pd(fiy0,ty);
1195 fiz0 = _mm256_add_pd(fiz0,tz);
1197 fjx0 = _mm256_add_pd(fjx0,tx);
1198 fjy0 = _mm256_add_pd(fjy0,ty);
1199 fjz0 = _mm256_add_pd(fjz0,tz);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 r10 = _mm256_mul_pd(rsq10,rinv10);
1206 r10 = _mm256_andnot_pd(dummy_mask,r10);
1208 /* Compute parameters for interactions between i and j atoms */
1209 qq10 = _mm256_mul_pd(iq1,jq0);
1211 /* Calculate table index by multiplying r with table scale and truncate to integer */
1212 rt = _mm256_mul_pd(r10,vftabscale);
1213 vfitab = _mm256_cvttpd_epi32(rt);
1214 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1215 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1217 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1218 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1219 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1220 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1221 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1222 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1223 Heps = _mm256_mul_pd(vfeps,H);
1224 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1225 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1226 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1230 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1232 /* Calculate temporary vectorial force */
1233 tx = _mm256_mul_pd(fscal,dx10);
1234 ty = _mm256_mul_pd(fscal,dy10);
1235 tz = _mm256_mul_pd(fscal,dz10);
1237 /* Update vectorial force */
1238 fix1 = _mm256_add_pd(fix1,tx);
1239 fiy1 = _mm256_add_pd(fiy1,ty);
1240 fiz1 = _mm256_add_pd(fiz1,tz);
1242 fjx0 = _mm256_add_pd(fjx0,tx);
1243 fjy0 = _mm256_add_pd(fjy0,ty);
1244 fjz0 = _mm256_add_pd(fjz0,tz);
1246 /**************************
1247 * CALCULATE INTERACTIONS *
1248 **************************/
1250 r20 = _mm256_mul_pd(rsq20,rinv20);
1251 r20 = _mm256_andnot_pd(dummy_mask,r20);
1253 /* Compute parameters for interactions between i and j atoms */
1254 qq20 = _mm256_mul_pd(iq2,jq0);
1256 /* Calculate table index by multiplying r with table scale and truncate to integer */
1257 rt = _mm256_mul_pd(r20,vftabscale);
1258 vfitab = _mm256_cvttpd_epi32(rt);
1259 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1260 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1262 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1263 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1264 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1265 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1266 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1267 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1268 Heps = _mm256_mul_pd(vfeps,H);
1269 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1270 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1271 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1275 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1277 /* Calculate temporary vectorial force */
1278 tx = _mm256_mul_pd(fscal,dx20);
1279 ty = _mm256_mul_pd(fscal,dy20);
1280 tz = _mm256_mul_pd(fscal,dz20);
1282 /* Update vectorial force */
1283 fix2 = _mm256_add_pd(fix2,tx);
1284 fiy2 = _mm256_add_pd(fiy2,ty);
1285 fiz2 = _mm256_add_pd(fiz2,tz);
1287 fjx0 = _mm256_add_pd(fjx0,tx);
1288 fjy0 = _mm256_add_pd(fjy0,ty);
1289 fjz0 = _mm256_add_pd(fjz0,tz);
1291 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1292 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1293 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1294 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1296 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1298 /* Inner loop uses 145 flops */
1301 /* End of innermost loop */
1303 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1304 f+i_coord_offset,fshift+i_shift_offset);
1306 /* Increment number of inner iterations */
1307 inneriter += j_index_end - j_index_start;
1309 /* Outer loop uses 18 flops */
1312 /* Increment number of outer iterations */
1315 /* Update outer/inner flops */
1317 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*145);