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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_ElecCSTab_VdwNone_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwNone_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 __m128i ifour = _mm_set1_epi32(4);
101 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
103 __m256d dummy_mask,cutoff_mask;
104 __m128 tmpmask0,tmpmask1;
105 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
106 __m256d one = _mm256_set1_pd(1.0);
107 __m256d two = _mm256_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
122 vftab = kernel_data->table_elec->data;
123 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
125 /* Setup water-specific parameters */
126 inr = nlist->iinr[0];
127 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
128 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
129 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
131 /* Avoid stupid compiler warnings */
132 jnrA = jnrB = jnrC = jnrD = 0;
141 for(iidx=0;iidx<4*DIM;iidx++)
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
164 fix0 = _mm256_setzero_pd();
165 fiy0 = _mm256_setzero_pd();
166 fiz0 = _mm256_setzero_pd();
167 fix1 = _mm256_setzero_pd();
168 fiy1 = _mm256_setzero_pd();
169 fiz1 = _mm256_setzero_pd();
170 fix2 = _mm256_setzero_pd();
171 fiy2 = _mm256_setzero_pd();
172 fiz2 = _mm256_setzero_pd();
174 /* Reset potential sums */
175 velecsum = _mm256_setzero_pd();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
181 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188 j_coord_offsetC = DIM*jnrC;
189 j_coord_offsetD = DIM*jnrD;
191 /* load j atom coordinates */
192 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
193 x+j_coord_offsetC,x+j_coord_offsetD,
196 /* Calculate displacement vector */
197 dx00 = _mm256_sub_pd(ix0,jx0);
198 dy00 = _mm256_sub_pd(iy0,jy0);
199 dz00 = _mm256_sub_pd(iz0,jz0);
200 dx10 = _mm256_sub_pd(ix1,jx0);
201 dy10 = _mm256_sub_pd(iy1,jy0);
202 dz10 = _mm256_sub_pd(iz1,jz0);
203 dx20 = _mm256_sub_pd(ix2,jx0);
204 dy20 = _mm256_sub_pd(iy2,jy0);
205 dz20 = _mm256_sub_pd(iz2,jz0);
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
209 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
210 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
212 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
213 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
214 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
216 /* Load parameters for j particles */
217 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
218 charge+jnrC+0,charge+jnrD+0);
220 fjx0 = _mm256_setzero_pd();
221 fjy0 = _mm256_setzero_pd();
222 fjz0 = _mm256_setzero_pd();
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 r00 = _mm256_mul_pd(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _mm256_mul_pd(iq0,jq0);
233 /* Calculate table index by multiplying r with table scale and truncate to integer */
234 rt = _mm256_mul_pd(r00,vftabscale);
235 vfitab = _mm256_cvttpd_epi32(rt);
236 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
237 vfitab = _mm_slli_epi32(vfitab,2);
239 /* CUBIC SPLINE TABLE ELECTROSTATICS */
240 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
241 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
242 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
243 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
244 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
245 Heps = _mm256_mul_pd(vfeps,H);
246 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
247 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
248 velec = _mm256_mul_pd(qq00,VV);
249 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
250 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 velecsum = _mm256_add_pd(velecsum,velec);
257 /* Calculate temporary vectorial force */
258 tx = _mm256_mul_pd(fscal,dx00);
259 ty = _mm256_mul_pd(fscal,dy00);
260 tz = _mm256_mul_pd(fscal,dz00);
262 /* Update vectorial force */
263 fix0 = _mm256_add_pd(fix0,tx);
264 fiy0 = _mm256_add_pd(fiy0,ty);
265 fiz0 = _mm256_add_pd(fiz0,tz);
267 fjx0 = _mm256_add_pd(fjx0,tx);
268 fjy0 = _mm256_add_pd(fjy0,ty);
269 fjz0 = _mm256_add_pd(fjz0,tz);
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 r10 = _mm256_mul_pd(rsq10,rinv10);
277 /* Compute parameters for interactions between i and j atoms */
278 qq10 = _mm256_mul_pd(iq1,jq0);
280 /* Calculate table index by multiplying r with table scale and truncate to integer */
281 rt = _mm256_mul_pd(r10,vftabscale);
282 vfitab = _mm256_cvttpd_epi32(rt);
283 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
284 vfitab = _mm_slli_epi32(vfitab,2);
286 /* CUBIC SPLINE TABLE ELECTROSTATICS */
287 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
288 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
289 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
290 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
291 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
292 Heps = _mm256_mul_pd(vfeps,H);
293 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
294 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
295 velec = _mm256_mul_pd(qq10,VV);
296 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
297 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _mm256_add_pd(velecsum,velec);
304 /* Calculate temporary vectorial force */
305 tx = _mm256_mul_pd(fscal,dx10);
306 ty = _mm256_mul_pd(fscal,dy10);
307 tz = _mm256_mul_pd(fscal,dz10);
309 /* Update vectorial force */
310 fix1 = _mm256_add_pd(fix1,tx);
311 fiy1 = _mm256_add_pd(fiy1,ty);
312 fiz1 = _mm256_add_pd(fiz1,tz);
314 fjx0 = _mm256_add_pd(fjx0,tx);
315 fjy0 = _mm256_add_pd(fjy0,ty);
316 fjz0 = _mm256_add_pd(fjz0,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r20 = _mm256_mul_pd(rsq20,rinv20);
324 /* Compute parameters for interactions between i and j atoms */
325 qq20 = _mm256_mul_pd(iq2,jq0);
327 /* Calculate table index by multiplying r with table scale and truncate to integer */
328 rt = _mm256_mul_pd(r20,vftabscale);
329 vfitab = _mm256_cvttpd_epi32(rt);
330 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
331 vfitab = _mm_slli_epi32(vfitab,2);
333 /* CUBIC SPLINE TABLE ELECTROSTATICS */
334 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
335 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
336 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
337 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
338 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
339 Heps = _mm256_mul_pd(vfeps,H);
340 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
341 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
342 velec = _mm256_mul_pd(qq20,VV);
343 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
344 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_pd(velecsum,velec);
351 /* Calculate temporary vectorial force */
352 tx = _mm256_mul_pd(fscal,dx20);
353 ty = _mm256_mul_pd(fscal,dy20);
354 tz = _mm256_mul_pd(fscal,dz20);
356 /* Update vectorial force */
357 fix2 = _mm256_add_pd(fix2,tx);
358 fiy2 = _mm256_add_pd(fiy2,ty);
359 fiz2 = _mm256_add_pd(fiz2,tz);
361 fjx0 = _mm256_add_pd(fjx0,tx);
362 fjy0 = _mm256_add_pd(fjy0,ty);
363 fjz0 = _mm256_add_pd(fjz0,tz);
365 fjptrA = f+j_coord_offsetA;
366 fjptrB = f+j_coord_offsetB;
367 fjptrC = f+j_coord_offsetC;
368 fjptrD = f+j_coord_offsetD;
370 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
372 /* Inner loop uses 132 flops */
378 /* Get j neighbor index, and coordinate index */
379 jnrlistA = jjnr[jidx];
380 jnrlistB = jjnr[jidx+1];
381 jnrlistC = jjnr[jidx+2];
382 jnrlistD = jjnr[jidx+3];
383 /* Sign of each element will be negative for non-real atoms.
384 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
385 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
387 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
389 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
390 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
391 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
393 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
394 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
395 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
396 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
397 j_coord_offsetA = DIM*jnrA;
398 j_coord_offsetB = DIM*jnrB;
399 j_coord_offsetC = DIM*jnrC;
400 j_coord_offsetD = DIM*jnrD;
402 /* load j atom coordinates */
403 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
404 x+j_coord_offsetC,x+j_coord_offsetD,
407 /* Calculate displacement vector */
408 dx00 = _mm256_sub_pd(ix0,jx0);
409 dy00 = _mm256_sub_pd(iy0,jy0);
410 dz00 = _mm256_sub_pd(iz0,jz0);
411 dx10 = _mm256_sub_pd(ix1,jx0);
412 dy10 = _mm256_sub_pd(iy1,jy0);
413 dz10 = _mm256_sub_pd(iz1,jz0);
414 dx20 = _mm256_sub_pd(ix2,jx0);
415 dy20 = _mm256_sub_pd(iy2,jy0);
416 dz20 = _mm256_sub_pd(iz2,jz0);
418 /* Calculate squared distance and things based on it */
419 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
420 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
421 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
423 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
424 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
425 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
427 /* Load parameters for j particles */
428 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
429 charge+jnrC+0,charge+jnrD+0);
431 fjx0 = _mm256_setzero_pd();
432 fjy0 = _mm256_setzero_pd();
433 fjz0 = _mm256_setzero_pd();
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 r00 = _mm256_mul_pd(rsq00,rinv00);
440 r00 = _mm256_andnot_pd(dummy_mask,r00);
442 /* Compute parameters for interactions between i and j atoms */
443 qq00 = _mm256_mul_pd(iq0,jq0);
445 /* Calculate table index by multiplying r with table scale and truncate to integer */
446 rt = _mm256_mul_pd(r00,vftabscale);
447 vfitab = _mm256_cvttpd_epi32(rt);
448 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
449 vfitab = _mm_slli_epi32(vfitab,2);
451 /* CUBIC SPLINE TABLE ELECTROSTATICS */
452 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
453 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
454 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
455 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
456 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
457 Heps = _mm256_mul_pd(vfeps,H);
458 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
459 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
460 velec = _mm256_mul_pd(qq00,VV);
461 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
462 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velec = _mm256_andnot_pd(dummy_mask,velec);
466 velecsum = _mm256_add_pd(velecsum,velec);
470 fscal = _mm256_andnot_pd(dummy_mask,fscal);
472 /* Calculate temporary vectorial force */
473 tx = _mm256_mul_pd(fscal,dx00);
474 ty = _mm256_mul_pd(fscal,dy00);
475 tz = _mm256_mul_pd(fscal,dz00);
477 /* Update vectorial force */
478 fix0 = _mm256_add_pd(fix0,tx);
479 fiy0 = _mm256_add_pd(fiy0,ty);
480 fiz0 = _mm256_add_pd(fiz0,tz);
482 fjx0 = _mm256_add_pd(fjx0,tx);
483 fjy0 = _mm256_add_pd(fjy0,ty);
484 fjz0 = _mm256_add_pd(fjz0,tz);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 r10 = _mm256_mul_pd(rsq10,rinv10);
491 r10 = _mm256_andnot_pd(dummy_mask,r10);
493 /* Compute parameters for interactions between i and j atoms */
494 qq10 = _mm256_mul_pd(iq1,jq0);
496 /* Calculate table index by multiplying r with table scale and truncate to integer */
497 rt = _mm256_mul_pd(r10,vftabscale);
498 vfitab = _mm256_cvttpd_epi32(rt);
499 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
500 vfitab = _mm_slli_epi32(vfitab,2);
502 /* CUBIC SPLINE TABLE ELECTROSTATICS */
503 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
504 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
505 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
506 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
507 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
508 Heps = _mm256_mul_pd(vfeps,H);
509 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
510 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
511 velec = _mm256_mul_pd(qq10,VV);
512 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
513 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
515 /* Update potential sum for this i atom from the interaction with this j atom. */
516 velec = _mm256_andnot_pd(dummy_mask,velec);
517 velecsum = _mm256_add_pd(velecsum,velec);
521 fscal = _mm256_andnot_pd(dummy_mask,fscal);
523 /* Calculate temporary vectorial force */
524 tx = _mm256_mul_pd(fscal,dx10);
525 ty = _mm256_mul_pd(fscal,dy10);
526 tz = _mm256_mul_pd(fscal,dz10);
528 /* Update vectorial force */
529 fix1 = _mm256_add_pd(fix1,tx);
530 fiy1 = _mm256_add_pd(fiy1,ty);
531 fiz1 = _mm256_add_pd(fiz1,tz);
533 fjx0 = _mm256_add_pd(fjx0,tx);
534 fjy0 = _mm256_add_pd(fjy0,ty);
535 fjz0 = _mm256_add_pd(fjz0,tz);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 r20 = _mm256_mul_pd(rsq20,rinv20);
542 r20 = _mm256_andnot_pd(dummy_mask,r20);
544 /* Compute parameters for interactions between i and j atoms */
545 qq20 = _mm256_mul_pd(iq2,jq0);
547 /* Calculate table index by multiplying r with table scale and truncate to integer */
548 rt = _mm256_mul_pd(r20,vftabscale);
549 vfitab = _mm256_cvttpd_epi32(rt);
550 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
551 vfitab = _mm_slli_epi32(vfitab,2);
553 /* CUBIC SPLINE TABLE ELECTROSTATICS */
554 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
555 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
556 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
557 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
558 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
559 Heps = _mm256_mul_pd(vfeps,H);
560 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
561 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
562 velec = _mm256_mul_pd(qq20,VV);
563 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
564 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
566 /* Update potential sum for this i atom from the interaction with this j atom. */
567 velec = _mm256_andnot_pd(dummy_mask,velec);
568 velecsum = _mm256_add_pd(velecsum,velec);
572 fscal = _mm256_andnot_pd(dummy_mask,fscal);
574 /* Calculate temporary vectorial force */
575 tx = _mm256_mul_pd(fscal,dx20);
576 ty = _mm256_mul_pd(fscal,dy20);
577 tz = _mm256_mul_pd(fscal,dz20);
579 /* Update vectorial force */
580 fix2 = _mm256_add_pd(fix2,tx);
581 fiy2 = _mm256_add_pd(fiy2,ty);
582 fiz2 = _mm256_add_pd(fiz2,tz);
584 fjx0 = _mm256_add_pd(fjx0,tx);
585 fjy0 = _mm256_add_pd(fjy0,ty);
586 fjz0 = _mm256_add_pd(fjz0,tz);
588 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
589 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
590 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
591 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
593 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
595 /* Inner loop uses 135 flops */
598 /* End of innermost loop */
600 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
601 f+i_coord_offset,fshift+i_shift_offset);
604 /* Update potential energies */
605 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
607 /* Increment number of inner iterations */
608 inneriter += j_index_end - j_index_start;
610 /* Outer loop uses 19 flops */
613 /* Increment number of outer iterations */
616 /* Update outer/inner flops */
618 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*135);
621 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_avx_256_double
622 * Electrostatics interaction: CubicSplineTable
623 * VdW interaction: None
624 * Geometry: Water3-Particle
625 * Calculate force/pot: Force
628 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_avx_256_double
629 (t_nblist * gmx_restrict nlist,
630 rvec * gmx_restrict xx,
631 rvec * gmx_restrict ff,
632 t_forcerec * gmx_restrict fr,
633 t_mdatoms * gmx_restrict mdatoms,
634 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
635 t_nrnb * gmx_restrict nrnb)
637 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
638 * just 0 for non-waters.
639 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
640 * jnr indices corresponding to data put in the four positions in the SIMD register.
642 int i_shift_offset,i_coord_offset,outeriter,inneriter;
643 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
644 int jnrA,jnrB,jnrC,jnrD;
645 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
646 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
647 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
648 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
650 real *shiftvec,*fshift,*x,*f;
651 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
653 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
654 real * vdwioffsetptr0;
655 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
656 real * vdwioffsetptr1;
657 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
658 real * vdwioffsetptr2;
659 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
660 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
661 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
662 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
663 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
664 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
665 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
668 __m128i ifour = _mm_set1_epi32(4);
669 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
671 __m256d dummy_mask,cutoff_mask;
672 __m128 tmpmask0,tmpmask1;
673 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
674 __m256d one = _mm256_set1_pd(1.0);
675 __m256d two = _mm256_set1_pd(2.0);
681 jindex = nlist->jindex;
683 shiftidx = nlist->shift;
685 shiftvec = fr->shift_vec[0];
686 fshift = fr->fshift[0];
687 facel = _mm256_set1_pd(fr->epsfac);
688 charge = mdatoms->chargeA;
690 vftab = kernel_data->table_elec->data;
691 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
693 /* Setup water-specific parameters */
694 inr = nlist->iinr[0];
695 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
696 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
697 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
699 /* Avoid stupid compiler warnings */
700 jnrA = jnrB = jnrC = jnrD = 0;
709 for(iidx=0;iidx<4*DIM;iidx++)
714 /* Start outer loop over neighborlists */
715 for(iidx=0; iidx<nri; iidx++)
717 /* Load shift vector for this list */
718 i_shift_offset = DIM*shiftidx[iidx];
720 /* Load limits for loop over neighbors */
721 j_index_start = jindex[iidx];
722 j_index_end = jindex[iidx+1];
724 /* Get outer coordinate index */
726 i_coord_offset = DIM*inr;
728 /* Load i particle coords and add shift vector */
729 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
730 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
732 fix0 = _mm256_setzero_pd();
733 fiy0 = _mm256_setzero_pd();
734 fiz0 = _mm256_setzero_pd();
735 fix1 = _mm256_setzero_pd();
736 fiy1 = _mm256_setzero_pd();
737 fiz1 = _mm256_setzero_pd();
738 fix2 = _mm256_setzero_pd();
739 fiy2 = _mm256_setzero_pd();
740 fiz2 = _mm256_setzero_pd();
742 /* Start inner kernel loop */
743 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
746 /* Get j neighbor index, and coordinate index */
751 j_coord_offsetA = DIM*jnrA;
752 j_coord_offsetB = DIM*jnrB;
753 j_coord_offsetC = DIM*jnrC;
754 j_coord_offsetD = DIM*jnrD;
756 /* load j atom coordinates */
757 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
758 x+j_coord_offsetC,x+j_coord_offsetD,
761 /* Calculate displacement vector */
762 dx00 = _mm256_sub_pd(ix0,jx0);
763 dy00 = _mm256_sub_pd(iy0,jy0);
764 dz00 = _mm256_sub_pd(iz0,jz0);
765 dx10 = _mm256_sub_pd(ix1,jx0);
766 dy10 = _mm256_sub_pd(iy1,jy0);
767 dz10 = _mm256_sub_pd(iz1,jz0);
768 dx20 = _mm256_sub_pd(ix2,jx0);
769 dy20 = _mm256_sub_pd(iy2,jy0);
770 dz20 = _mm256_sub_pd(iz2,jz0);
772 /* Calculate squared distance and things based on it */
773 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
774 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
775 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
777 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
778 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
779 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
781 /* Load parameters for j particles */
782 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
783 charge+jnrC+0,charge+jnrD+0);
785 fjx0 = _mm256_setzero_pd();
786 fjy0 = _mm256_setzero_pd();
787 fjz0 = _mm256_setzero_pd();
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 r00 = _mm256_mul_pd(rsq00,rinv00);
795 /* Compute parameters for interactions between i and j atoms */
796 qq00 = _mm256_mul_pd(iq0,jq0);
798 /* Calculate table index by multiplying r with table scale and truncate to integer */
799 rt = _mm256_mul_pd(r00,vftabscale);
800 vfitab = _mm256_cvttpd_epi32(rt);
801 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
802 vfitab = _mm_slli_epi32(vfitab,2);
804 /* CUBIC SPLINE TABLE ELECTROSTATICS */
805 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
806 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
807 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
808 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
809 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
810 Heps = _mm256_mul_pd(vfeps,H);
811 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
812 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
813 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
817 /* Calculate temporary vectorial force */
818 tx = _mm256_mul_pd(fscal,dx00);
819 ty = _mm256_mul_pd(fscal,dy00);
820 tz = _mm256_mul_pd(fscal,dz00);
822 /* Update vectorial force */
823 fix0 = _mm256_add_pd(fix0,tx);
824 fiy0 = _mm256_add_pd(fiy0,ty);
825 fiz0 = _mm256_add_pd(fiz0,tz);
827 fjx0 = _mm256_add_pd(fjx0,tx);
828 fjy0 = _mm256_add_pd(fjy0,ty);
829 fjz0 = _mm256_add_pd(fjz0,tz);
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
835 r10 = _mm256_mul_pd(rsq10,rinv10);
837 /* Compute parameters for interactions between i and j atoms */
838 qq10 = _mm256_mul_pd(iq1,jq0);
840 /* Calculate table index by multiplying r with table scale and truncate to integer */
841 rt = _mm256_mul_pd(r10,vftabscale);
842 vfitab = _mm256_cvttpd_epi32(rt);
843 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
844 vfitab = _mm_slli_epi32(vfitab,2);
846 /* CUBIC SPLINE TABLE ELECTROSTATICS */
847 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
848 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
849 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
850 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
851 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
852 Heps = _mm256_mul_pd(vfeps,H);
853 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
854 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
855 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
859 /* Calculate temporary vectorial force */
860 tx = _mm256_mul_pd(fscal,dx10);
861 ty = _mm256_mul_pd(fscal,dy10);
862 tz = _mm256_mul_pd(fscal,dz10);
864 /* Update vectorial force */
865 fix1 = _mm256_add_pd(fix1,tx);
866 fiy1 = _mm256_add_pd(fiy1,ty);
867 fiz1 = _mm256_add_pd(fiz1,tz);
869 fjx0 = _mm256_add_pd(fjx0,tx);
870 fjy0 = _mm256_add_pd(fjy0,ty);
871 fjz0 = _mm256_add_pd(fjz0,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 r20 = _mm256_mul_pd(rsq20,rinv20);
879 /* Compute parameters for interactions between i and j atoms */
880 qq20 = _mm256_mul_pd(iq2,jq0);
882 /* Calculate table index by multiplying r with table scale and truncate to integer */
883 rt = _mm256_mul_pd(r20,vftabscale);
884 vfitab = _mm256_cvttpd_epi32(rt);
885 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
886 vfitab = _mm_slli_epi32(vfitab,2);
888 /* CUBIC SPLINE TABLE ELECTROSTATICS */
889 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
890 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
891 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
892 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
893 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
894 Heps = _mm256_mul_pd(vfeps,H);
895 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
896 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
897 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
901 /* Calculate temporary vectorial force */
902 tx = _mm256_mul_pd(fscal,dx20);
903 ty = _mm256_mul_pd(fscal,dy20);
904 tz = _mm256_mul_pd(fscal,dz20);
906 /* Update vectorial force */
907 fix2 = _mm256_add_pd(fix2,tx);
908 fiy2 = _mm256_add_pd(fiy2,ty);
909 fiz2 = _mm256_add_pd(fiz2,tz);
911 fjx0 = _mm256_add_pd(fjx0,tx);
912 fjy0 = _mm256_add_pd(fjy0,ty);
913 fjz0 = _mm256_add_pd(fjz0,tz);
915 fjptrA = f+j_coord_offsetA;
916 fjptrB = f+j_coord_offsetB;
917 fjptrC = f+j_coord_offsetC;
918 fjptrD = f+j_coord_offsetD;
920 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
922 /* Inner loop uses 120 flops */
928 /* Get j neighbor index, and coordinate index */
929 jnrlistA = jjnr[jidx];
930 jnrlistB = jjnr[jidx+1];
931 jnrlistC = jjnr[jidx+2];
932 jnrlistD = jjnr[jidx+3];
933 /* Sign of each element will be negative for non-real atoms.
934 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
935 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
937 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
939 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
940 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
941 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
943 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
944 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
945 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
946 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
947 j_coord_offsetA = DIM*jnrA;
948 j_coord_offsetB = DIM*jnrB;
949 j_coord_offsetC = DIM*jnrC;
950 j_coord_offsetD = DIM*jnrD;
952 /* load j atom coordinates */
953 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
954 x+j_coord_offsetC,x+j_coord_offsetD,
957 /* Calculate displacement vector */
958 dx00 = _mm256_sub_pd(ix0,jx0);
959 dy00 = _mm256_sub_pd(iy0,jy0);
960 dz00 = _mm256_sub_pd(iz0,jz0);
961 dx10 = _mm256_sub_pd(ix1,jx0);
962 dy10 = _mm256_sub_pd(iy1,jy0);
963 dz10 = _mm256_sub_pd(iz1,jz0);
964 dx20 = _mm256_sub_pd(ix2,jx0);
965 dy20 = _mm256_sub_pd(iy2,jy0);
966 dz20 = _mm256_sub_pd(iz2,jz0);
968 /* Calculate squared distance and things based on it */
969 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
970 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
971 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
973 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
974 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
975 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
977 /* Load parameters for j particles */
978 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
979 charge+jnrC+0,charge+jnrD+0);
981 fjx0 = _mm256_setzero_pd();
982 fjy0 = _mm256_setzero_pd();
983 fjz0 = _mm256_setzero_pd();
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r00 = _mm256_mul_pd(rsq00,rinv00);
990 r00 = _mm256_andnot_pd(dummy_mask,r00);
992 /* Compute parameters for interactions between i and j atoms */
993 qq00 = _mm256_mul_pd(iq0,jq0);
995 /* Calculate table index by multiplying r with table scale and truncate to integer */
996 rt = _mm256_mul_pd(r00,vftabscale);
997 vfitab = _mm256_cvttpd_epi32(rt);
998 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
999 vfitab = _mm_slli_epi32(vfitab,2);
1001 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1002 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1003 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1004 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1005 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1006 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1007 Heps = _mm256_mul_pd(vfeps,H);
1008 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1009 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1010 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1014 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1016 /* Calculate temporary vectorial force */
1017 tx = _mm256_mul_pd(fscal,dx00);
1018 ty = _mm256_mul_pd(fscal,dy00);
1019 tz = _mm256_mul_pd(fscal,dz00);
1021 /* Update vectorial force */
1022 fix0 = _mm256_add_pd(fix0,tx);
1023 fiy0 = _mm256_add_pd(fiy0,ty);
1024 fiz0 = _mm256_add_pd(fiz0,tz);
1026 fjx0 = _mm256_add_pd(fjx0,tx);
1027 fjy0 = _mm256_add_pd(fjy0,ty);
1028 fjz0 = _mm256_add_pd(fjz0,tz);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 r10 = _mm256_mul_pd(rsq10,rinv10);
1035 r10 = _mm256_andnot_pd(dummy_mask,r10);
1037 /* Compute parameters for interactions between i and j atoms */
1038 qq10 = _mm256_mul_pd(iq1,jq0);
1040 /* Calculate table index by multiplying r with table scale and truncate to integer */
1041 rt = _mm256_mul_pd(r10,vftabscale);
1042 vfitab = _mm256_cvttpd_epi32(rt);
1043 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1044 vfitab = _mm_slli_epi32(vfitab,2);
1046 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1047 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1048 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1049 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1050 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1051 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1052 Heps = _mm256_mul_pd(vfeps,H);
1053 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1054 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1055 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1059 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1061 /* Calculate temporary vectorial force */
1062 tx = _mm256_mul_pd(fscal,dx10);
1063 ty = _mm256_mul_pd(fscal,dy10);
1064 tz = _mm256_mul_pd(fscal,dz10);
1066 /* Update vectorial force */
1067 fix1 = _mm256_add_pd(fix1,tx);
1068 fiy1 = _mm256_add_pd(fiy1,ty);
1069 fiz1 = _mm256_add_pd(fiz1,tz);
1071 fjx0 = _mm256_add_pd(fjx0,tx);
1072 fjy0 = _mm256_add_pd(fjy0,ty);
1073 fjz0 = _mm256_add_pd(fjz0,tz);
1075 /**************************
1076 * CALCULATE INTERACTIONS *
1077 **************************/
1079 r20 = _mm256_mul_pd(rsq20,rinv20);
1080 r20 = _mm256_andnot_pd(dummy_mask,r20);
1082 /* Compute parameters for interactions between i and j atoms */
1083 qq20 = _mm256_mul_pd(iq2,jq0);
1085 /* Calculate table index by multiplying r with table scale and truncate to integer */
1086 rt = _mm256_mul_pd(r20,vftabscale);
1087 vfitab = _mm256_cvttpd_epi32(rt);
1088 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1089 vfitab = _mm_slli_epi32(vfitab,2);
1091 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1092 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1093 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1094 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1095 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1096 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1097 Heps = _mm256_mul_pd(vfeps,H);
1098 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1099 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1100 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1104 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1106 /* Calculate temporary vectorial force */
1107 tx = _mm256_mul_pd(fscal,dx20);
1108 ty = _mm256_mul_pd(fscal,dy20);
1109 tz = _mm256_mul_pd(fscal,dz20);
1111 /* Update vectorial force */
1112 fix2 = _mm256_add_pd(fix2,tx);
1113 fiy2 = _mm256_add_pd(fiy2,ty);
1114 fiz2 = _mm256_add_pd(fiz2,tz);
1116 fjx0 = _mm256_add_pd(fjx0,tx);
1117 fjy0 = _mm256_add_pd(fjy0,ty);
1118 fjz0 = _mm256_add_pd(fjz0,tz);
1120 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1121 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1122 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1123 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1125 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1127 /* Inner loop uses 123 flops */
1130 /* End of innermost loop */
1132 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1133 f+i_coord_offset,fshift+i_shift_offset);
1135 /* Increment number of inner iterations */
1136 inneriter += j_index_end - j_index_start;
1138 /* Outer loop uses 18 flops */
1141 /* Increment number of outer iterations */
1144 /* Update outer/inner flops */
1146 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*123);