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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecCSTab_VdwNone_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwNone_GeomW4P1_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 * vdwioffsetptr1;
85 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 real * vdwioffsetptr2;
87 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 real * vdwioffsetptr3;
89 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
95 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
98 __m128i ifour = _mm_set1_epi32(4);
99 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
101 __m256d dummy_mask,cutoff_mask;
102 __m128 tmpmask0,tmpmask1;
103 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
104 __m256d one = _mm256_set1_pd(1.0);
105 __m256d two = _mm256_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm256_set1_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
120 vftab = kernel_data->table_elec->data;
121 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
126 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
127 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
160 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162 fix1 = _mm256_setzero_pd();
163 fiy1 = _mm256_setzero_pd();
164 fiz1 = _mm256_setzero_pd();
165 fix2 = _mm256_setzero_pd();
166 fiy2 = _mm256_setzero_pd();
167 fiz2 = _mm256_setzero_pd();
168 fix3 = _mm256_setzero_pd();
169 fiy3 = _mm256_setzero_pd();
170 fiz3 = _mm256_setzero_pd();
172 /* Reset potential sums */
173 velecsum = _mm256_setzero_pd();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
179 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
186 j_coord_offsetC = DIM*jnrC;
187 j_coord_offsetD = DIM*jnrD;
189 /* load j atom coordinates */
190 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
191 x+j_coord_offsetC,x+j_coord_offsetD,
194 /* Calculate displacement vector */
195 dx10 = _mm256_sub_pd(ix1,jx0);
196 dy10 = _mm256_sub_pd(iy1,jy0);
197 dz10 = _mm256_sub_pd(iz1,jz0);
198 dx20 = _mm256_sub_pd(ix2,jx0);
199 dy20 = _mm256_sub_pd(iy2,jy0);
200 dz20 = _mm256_sub_pd(iz2,jz0);
201 dx30 = _mm256_sub_pd(ix3,jx0);
202 dy30 = _mm256_sub_pd(iy3,jy0);
203 dz30 = _mm256_sub_pd(iz3,jz0);
205 /* Calculate squared distance and things based on it */
206 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
207 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
208 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
210 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
211 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
212 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
214 /* Load parameters for j particles */
215 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
216 charge+jnrC+0,charge+jnrD+0);
218 fjx0 = _mm256_setzero_pd();
219 fjy0 = _mm256_setzero_pd();
220 fjz0 = _mm256_setzero_pd();
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 r10 = _mm256_mul_pd(rsq10,rinv10);
228 /* Compute parameters for interactions between i and j atoms */
229 qq10 = _mm256_mul_pd(iq1,jq0);
231 /* Calculate table index by multiplying r with table scale and truncate to integer */
232 rt = _mm256_mul_pd(r10,vftabscale);
233 vfitab = _mm256_cvttpd_epi32(rt);
234 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
235 vfitab = _mm_slli_epi32(vfitab,2);
237 /* CUBIC SPLINE TABLE ELECTROSTATICS */
238 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
239 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
240 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
241 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
242 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
243 Heps = _mm256_mul_pd(vfeps,H);
244 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
245 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
246 velec = _mm256_mul_pd(qq10,VV);
247 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
248 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 velecsum = _mm256_add_pd(velecsum,velec);
255 /* Calculate temporary vectorial force */
256 tx = _mm256_mul_pd(fscal,dx10);
257 ty = _mm256_mul_pd(fscal,dy10);
258 tz = _mm256_mul_pd(fscal,dz10);
260 /* Update vectorial force */
261 fix1 = _mm256_add_pd(fix1,tx);
262 fiy1 = _mm256_add_pd(fiy1,ty);
263 fiz1 = _mm256_add_pd(fiz1,tz);
265 fjx0 = _mm256_add_pd(fjx0,tx);
266 fjy0 = _mm256_add_pd(fjy0,ty);
267 fjz0 = _mm256_add_pd(fjz0,tz);
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 r20 = _mm256_mul_pd(rsq20,rinv20);
275 /* Compute parameters for interactions between i and j atoms */
276 qq20 = _mm256_mul_pd(iq2,jq0);
278 /* Calculate table index by multiplying r with table scale and truncate to integer */
279 rt = _mm256_mul_pd(r20,vftabscale);
280 vfitab = _mm256_cvttpd_epi32(rt);
281 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
282 vfitab = _mm_slli_epi32(vfitab,2);
284 /* CUBIC SPLINE TABLE ELECTROSTATICS */
285 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
286 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
287 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
288 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
289 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
290 Heps = _mm256_mul_pd(vfeps,H);
291 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
292 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
293 velec = _mm256_mul_pd(qq20,VV);
294 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
295 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm256_add_pd(velecsum,velec);
302 /* Calculate temporary vectorial force */
303 tx = _mm256_mul_pd(fscal,dx20);
304 ty = _mm256_mul_pd(fscal,dy20);
305 tz = _mm256_mul_pd(fscal,dz20);
307 /* Update vectorial force */
308 fix2 = _mm256_add_pd(fix2,tx);
309 fiy2 = _mm256_add_pd(fiy2,ty);
310 fiz2 = _mm256_add_pd(fiz2,tz);
312 fjx0 = _mm256_add_pd(fjx0,tx);
313 fjy0 = _mm256_add_pd(fjy0,ty);
314 fjz0 = _mm256_add_pd(fjz0,tz);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 r30 = _mm256_mul_pd(rsq30,rinv30);
322 /* Compute parameters for interactions between i and j atoms */
323 qq30 = _mm256_mul_pd(iq3,jq0);
325 /* Calculate table index by multiplying r with table scale and truncate to integer */
326 rt = _mm256_mul_pd(r30,vftabscale);
327 vfitab = _mm256_cvttpd_epi32(rt);
328 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
329 vfitab = _mm_slli_epi32(vfitab,2);
331 /* CUBIC SPLINE TABLE ELECTROSTATICS */
332 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
333 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
334 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
335 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
336 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
337 Heps = _mm256_mul_pd(vfeps,H);
338 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
339 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
340 velec = _mm256_mul_pd(qq30,VV);
341 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
342 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm256_add_pd(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm256_mul_pd(fscal,dx30);
351 ty = _mm256_mul_pd(fscal,dy30);
352 tz = _mm256_mul_pd(fscal,dz30);
354 /* Update vectorial force */
355 fix3 = _mm256_add_pd(fix3,tx);
356 fiy3 = _mm256_add_pd(fiy3,ty);
357 fiz3 = _mm256_add_pd(fiz3,tz);
359 fjx0 = _mm256_add_pd(fjx0,tx);
360 fjy0 = _mm256_add_pd(fjy0,ty);
361 fjz0 = _mm256_add_pd(fjz0,tz);
363 fjptrA = f+j_coord_offsetA;
364 fjptrB = f+j_coord_offsetB;
365 fjptrC = f+j_coord_offsetC;
366 fjptrD = f+j_coord_offsetD;
368 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
370 /* Inner loop uses 132 flops */
376 /* Get j neighbor index, and coordinate index */
377 jnrlistA = jjnr[jidx];
378 jnrlistB = jjnr[jidx+1];
379 jnrlistC = jjnr[jidx+2];
380 jnrlistD = jjnr[jidx+3];
381 /* Sign of each element will be negative for non-real atoms.
382 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
383 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
385 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
387 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
388 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
389 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
391 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
392 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
393 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
394 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
395 j_coord_offsetA = DIM*jnrA;
396 j_coord_offsetB = DIM*jnrB;
397 j_coord_offsetC = DIM*jnrC;
398 j_coord_offsetD = DIM*jnrD;
400 /* load j atom coordinates */
401 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
402 x+j_coord_offsetC,x+j_coord_offsetD,
405 /* Calculate displacement vector */
406 dx10 = _mm256_sub_pd(ix1,jx0);
407 dy10 = _mm256_sub_pd(iy1,jy0);
408 dz10 = _mm256_sub_pd(iz1,jz0);
409 dx20 = _mm256_sub_pd(ix2,jx0);
410 dy20 = _mm256_sub_pd(iy2,jy0);
411 dz20 = _mm256_sub_pd(iz2,jz0);
412 dx30 = _mm256_sub_pd(ix3,jx0);
413 dy30 = _mm256_sub_pd(iy3,jy0);
414 dz30 = _mm256_sub_pd(iz3,jz0);
416 /* Calculate squared distance and things based on it */
417 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
418 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
419 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
421 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
422 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
423 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
425 /* Load parameters for j particles */
426 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
427 charge+jnrC+0,charge+jnrD+0);
429 fjx0 = _mm256_setzero_pd();
430 fjy0 = _mm256_setzero_pd();
431 fjz0 = _mm256_setzero_pd();
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 r10 = _mm256_mul_pd(rsq10,rinv10);
438 r10 = _mm256_andnot_pd(dummy_mask,r10);
440 /* Compute parameters for interactions between i and j atoms */
441 qq10 = _mm256_mul_pd(iq1,jq0);
443 /* Calculate table index by multiplying r with table scale and truncate to integer */
444 rt = _mm256_mul_pd(r10,vftabscale);
445 vfitab = _mm256_cvttpd_epi32(rt);
446 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
447 vfitab = _mm_slli_epi32(vfitab,2);
449 /* CUBIC SPLINE TABLE ELECTROSTATICS */
450 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
451 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
452 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
453 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
454 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
455 Heps = _mm256_mul_pd(vfeps,H);
456 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
457 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
458 velec = _mm256_mul_pd(qq10,VV);
459 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
460 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velec = _mm256_andnot_pd(dummy_mask,velec);
464 velecsum = _mm256_add_pd(velecsum,velec);
468 fscal = _mm256_andnot_pd(dummy_mask,fscal);
470 /* Calculate temporary vectorial force */
471 tx = _mm256_mul_pd(fscal,dx10);
472 ty = _mm256_mul_pd(fscal,dy10);
473 tz = _mm256_mul_pd(fscal,dz10);
475 /* Update vectorial force */
476 fix1 = _mm256_add_pd(fix1,tx);
477 fiy1 = _mm256_add_pd(fiy1,ty);
478 fiz1 = _mm256_add_pd(fiz1,tz);
480 fjx0 = _mm256_add_pd(fjx0,tx);
481 fjy0 = _mm256_add_pd(fjy0,ty);
482 fjz0 = _mm256_add_pd(fjz0,tz);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 r20 = _mm256_mul_pd(rsq20,rinv20);
489 r20 = _mm256_andnot_pd(dummy_mask,r20);
491 /* Compute parameters for interactions between i and j atoms */
492 qq20 = _mm256_mul_pd(iq2,jq0);
494 /* Calculate table index by multiplying r with table scale and truncate to integer */
495 rt = _mm256_mul_pd(r20,vftabscale);
496 vfitab = _mm256_cvttpd_epi32(rt);
497 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
498 vfitab = _mm_slli_epi32(vfitab,2);
500 /* CUBIC SPLINE TABLE ELECTROSTATICS */
501 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
502 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
503 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
504 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
505 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
506 Heps = _mm256_mul_pd(vfeps,H);
507 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
508 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
509 velec = _mm256_mul_pd(qq20,VV);
510 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
511 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _mm256_andnot_pd(dummy_mask,velec);
515 velecsum = _mm256_add_pd(velecsum,velec);
519 fscal = _mm256_andnot_pd(dummy_mask,fscal);
521 /* Calculate temporary vectorial force */
522 tx = _mm256_mul_pd(fscal,dx20);
523 ty = _mm256_mul_pd(fscal,dy20);
524 tz = _mm256_mul_pd(fscal,dz20);
526 /* Update vectorial force */
527 fix2 = _mm256_add_pd(fix2,tx);
528 fiy2 = _mm256_add_pd(fiy2,ty);
529 fiz2 = _mm256_add_pd(fiz2,tz);
531 fjx0 = _mm256_add_pd(fjx0,tx);
532 fjy0 = _mm256_add_pd(fjy0,ty);
533 fjz0 = _mm256_add_pd(fjz0,tz);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 r30 = _mm256_mul_pd(rsq30,rinv30);
540 r30 = _mm256_andnot_pd(dummy_mask,r30);
542 /* Compute parameters for interactions between i and j atoms */
543 qq30 = _mm256_mul_pd(iq3,jq0);
545 /* Calculate table index by multiplying r with table scale and truncate to integer */
546 rt = _mm256_mul_pd(r30,vftabscale);
547 vfitab = _mm256_cvttpd_epi32(rt);
548 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
549 vfitab = _mm_slli_epi32(vfitab,2);
551 /* CUBIC SPLINE TABLE ELECTROSTATICS */
552 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
553 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
554 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
555 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
556 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
557 Heps = _mm256_mul_pd(vfeps,H);
558 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
559 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
560 velec = _mm256_mul_pd(qq30,VV);
561 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
562 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velec = _mm256_andnot_pd(dummy_mask,velec);
566 velecsum = _mm256_add_pd(velecsum,velec);
570 fscal = _mm256_andnot_pd(dummy_mask,fscal);
572 /* Calculate temporary vectorial force */
573 tx = _mm256_mul_pd(fscal,dx30);
574 ty = _mm256_mul_pd(fscal,dy30);
575 tz = _mm256_mul_pd(fscal,dz30);
577 /* Update vectorial force */
578 fix3 = _mm256_add_pd(fix3,tx);
579 fiy3 = _mm256_add_pd(fiy3,ty);
580 fiz3 = _mm256_add_pd(fiz3,tz);
582 fjx0 = _mm256_add_pd(fjx0,tx);
583 fjy0 = _mm256_add_pd(fjy0,ty);
584 fjz0 = _mm256_add_pd(fjz0,tz);
586 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
587 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
588 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
589 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
591 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
593 /* Inner loop uses 135 flops */
596 /* End of innermost loop */
598 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
599 f+i_coord_offset+DIM,fshift+i_shift_offset);
602 /* Update potential energies */
603 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
605 /* Increment number of inner iterations */
606 inneriter += j_index_end - j_index_start;
608 /* Outer loop uses 19 flops */
611 /* Increment number of outer iterations */
614 /* Update outer/inner flops */
616 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*135);
619 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_avx_256_double
620 * Electrostatics interaction: CubicSplineTable
621 * VdW interaction: None
622 * Geometry: Water4-Particle
623 * Calculate force/pot: Force
626 nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_avx_256_double
627 (t_nblist * gmx_restrict nlist,
628 rvec * gmx_restrict xx,
629 rvec * gmx_restrict ff,
630 t_forcerec * gmx_restrict fr,
631 t_mdatoms * gmx_restrict mdatoms,
632 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
633 t_nrnb * gmx_restrict nrnb)
635 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
636 * just 0 for non-waters.
637 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
638 * jnr indices corresponding to data put in the four positions in the SIMD register.
640 int i_shift_offset,i_coord_offset,outeriter,inneriter;
641 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
642 int jnrA,jnrB,jnrC,jnrD;
643 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
644 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
645 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
646 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
648 real *shiftvec,*fshift,*x,*f;
649 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
651 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
652 real * vdwioffsetptr1;
653 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
654 real * vdwioffsetptr2;
655 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
656 real * vdwioffsetptr3;
657 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
658 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
659 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
660 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
661 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
662 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
663 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
666 __m128i ifour = _mm_set1_epi32(4);
667 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
669 __m256d dummy_mask,cutoff_mask;
670 __m128 tmpmask0,tmpmask1;
671 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
672 __m256d one = _mm256_set1_pd(1.0);
673 __m256d two = _mm256_set1_pd(2.0);
679 jindex = nlist->jindex;
681 shiftidx = nlist->shift;
683 shiftvec = fr->shift_vec[0];
684 fshift = fr->fshift[0];
685 facel = _mm256_set1_pd(fr->epsfac);
686 charge = mdatoms->chargeA;
688 vftab = kernel_data->table_elec->data;
689 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
691 /* Setup water-specific parameters */
692 inr = nlist->iinr[0];
693 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
694 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
695 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
697 /* Avoid stupid compiler warnings */
698 jnrA = jnrB = jnrC = jnrD = 0;
707 for(iidx=0;iidx<4*DIM;iidx++)
712 /* Start outer loop over neighborlists */
713 for(iidx=0; iidx<nri; iidx++)
715 /* Load shift vector for this list */
716 i_shift_offset = DIM*shiftidx[iidx];
718 /* Load limits for loop over neighbors */
719 j_index_start = jindex[iidx];
720 j_index_end = jindex[iidx+1];
722 /* Get outer coordinate index */
724 i_coord_offset = DIM*inr;
726 /* Load i particle coords and add shift vector */
727 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
728 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
730 fix1 = _mm256_setzero_pd();
731 fiy1 = _mm256_setzero_pd();
732 fiz1 = _mm256_setzero_pd();
733 fix2 = _mm256_setzero_pd();
734 fiy2 = _mm256_setzero_pd();
735 fiz2 = _mm256_setzero_pd();
736 fix3 = _mm256_setzero_pd();
737 fiy3 = _mm256_setzero_pd();
738 fiz3 = _mm256_setzero_pd();
740 /* Start inner kernel loop */
741 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
744 /* Get j neighbor index, and coordinate index */
749 j_coord_offsetA = DIM*jnrA;
750 j_coord_offsetB = DIM*jnrB;
751 j_coord_offsetC = DIM*jnrC;
752 j_coord_offsetD = DIM*jnrD;
754 /* load j atom coordinates */
755 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
756 x+j_coord_offsetC,x+j_coord_offsetD,
759 /* Calculate displacement vector */
760 dx10 = _mm256_sub_pd(ix1,jx0);
761 dy10 = _mm256_sub_pd(iy1,jy0);
762 dz10 = _mm256_sub_pd(iz1,jz0);
763 dx20 = _mm256_sub_pd(ix2,jx0);
764 dy20 = _mm256_sub_pd(iy2,jy0);
765 dz20 = _mm256_sub_pd(iz2,jz0);
766 dx30 = _mm256_sub_pd(ix3,jx0);
767 dy30 = _mm256_sub_pd(iy3,jy0);
768 dz30 = _mm256_sub_pd(iz3,jz0);
770 /* Calculate squared distance and things based on it */
771 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
772 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
773 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
775 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
776 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
777 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
779 /* Load parameters for j particles */
780 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
781 charge+jnrC+0,charge+jnrD+0);
783 fjx0 = _mm256_setzero_pd();
784 fjy0 = _mm256_setzero_pd();
785 fjz0 = _mm256_setzero_pd();
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 r10 = _mm256_mul_pd(rsq10,rinv10);
793 /* Compute parameters for interactions between i and j atoms */
794 qq10 = _mm256_mul_pd(iq1,jq0);
796 /* Calculate table index by multiplying r with table scale and truncate to integer */
797 rt = _mm256_mul_pd(r10,vftabscale);
798 vfitab = _mm256_cvttpd_epi32(rt);
799 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
800 vfitab = _mm_slli_epi32(vfitab,2);
802 /* CUBIC SPLINE TABLE ELECTROSTATICS */
803 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
804 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
805 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
806 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
807 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
808 Heps = _mm256_mul_pd(vfeps,H);
809 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
810 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
811 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
815 /* Calculate temporary vectorial force */
816 tx = _mm256_mul_pd(fscal,dx10);
817 ty = _mm256_mul_pd(fscal,dy10);
818 tz = _mm256_mul_pd(fscal,dz10);
820 /* Update vectorial force */
821 fix1 = _mm256_add_pd(fix1,tx);
822 fiy1 = _mm256_add_pd(fiy1,ty);
823 fiz1 = _mm256_add_pd(fiz1,tz);
825 fjx0 = _mm256_add_pd(fjx0,tx);
826 fjy0 = _mm256_add_pd(fjy0,ty);
827 fjz0 = _mm256_add_pd(fjz0,tz);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 r20 = _mm256_mul_pd(rsq20,rinv20);
835 /* Compute parameters for interactions between i and j atoms */
836 qq20 = _mm256_mul_pd(iq2,jq0);
838 /* Calculate table index by multiplying r with table scale and truncate to integer */
839 rt = _mm256_mul_pd(r20,vftabscale);
840 vfitab = _mm256_cvttpd_epi32(rt);
841 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
842 vfitab = _mm_slli_epi32(vfitab,2);
844 /* CUBIC SPLINE TABLE ELECTROSTATICS */
845 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
846 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
847 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
848 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
849 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
850 Heps = _mm256_mul_pd(vfeps,H);
851 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
852 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
853 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
857 /* Calculate temporary vectorial force */
858 tx = _mm256_mul_pd(fscal,dx20);
859 ty = _mm256_mul_pd(fscal,dy20);
860 tz = _mm256_mul_pd(fscal,dz20);
862 /* Update vectorial force */
863 fix2 = _mm256_add_pd(fix2,tx);
864 fiy2 = _mm256_add_pd(fiy2,ty);
865 fiz2 = _mm256_add_pd(fiz2,tz);
867 fjx0 = _mm256_add_pd(fjx0,tx);
868 fjy0 = _mm256_add_pd(fjy0,ty);
869 fjz0 = _mm256_add_pd(fjz0,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 r30 = _mm256_mul_pd(rsq30,rinv30);
877 /* Compute parameters for interactions between i and j atoms */
878 qq30 = _mm256_mul_pd(iq3,jq0);
880 /* Calculate table index by multiplying r with table scale and truncate to integer */
881 rt = _mm256_mul_pd(r30,vftabscale);
882 vfitab = _mm256_cvttpd_epi32(rt);
883 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
884 vfitab = _mm_slli_epi32(vfitab,2);
886 /* CUBIC SPLINE TABLE ELECTROSTATICS */
887 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
888 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
889 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
890 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
891 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
892 Heps = _mm256_mul_pd(vfeps,H);
893 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
894 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
895 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
899 /* Calculate temporary vectorial force */
900 tx = _mm256_mul_pd(fscal,dx30);
901 ty = _mm256_mul_pd(fscal,dy30);
902 tz = _mm256_mul_pd(fscal,dz30);
904 /* Update vectorial force */
905 fix3 = _mm256_add_pd(fix3,tx);
906 fiy3 = _mm256_add_pd(fiy3,ty);
907 fiz3 = _mm256_add_pd(fiz3,tz);
909 fjx0 = _mm256_add_pd(fjx0,tx);
910 fjy0 = _mm256_add_pd(fjy0,ty);
911 fjz0 = _mm256_add_pd(fjz0,tz);
913 fjptrA = f+j_coord_offsetA;
914 fjptrB = f+j_coord_offsetB;
915 fjptrC = f+j_coord_offsetC;
916 fjptrD = f+j_coord_offsetD;
918 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
920 /* Inner loop uses 120 flops */
926 /* Get j neighbor index, and coordinate index */
927 jnrlistA = jjnr[jidx];
928 jnrlistB = jjnr[jidx+1];
929 jnrlistC = jjnr[jidx+2];
930 jnrlistD = jjnr[jidx+3];
931 /* Sign of each element will be negative for non-real atoms.
932 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
933 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
935 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
937 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
938 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
939 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
941 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
942 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
943 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
944 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
945 j_coord_offsetA = DIM*jnrA;
946 j_coord_offsetB = DIM*jnrB;
947 j_coord_offsetC = DIM*jnrC;
948 j_coord_offsetD = DIM*jnrD;
950 /* load j atom coordinates */
951 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
952 x+j_coord_offsetC,x+j_coord_offsetD,
955 /* Calculate displacement vector */
956 dx10 = _mm256_sub_pd(ix1,jx0);
957 dy10 = _mm256_sub_pd(iy1,jy0);
958 dz10 = _mm256_sub_pd(iz1,jz0);
959 dx20 = _mm256_sub_pd(ix2,jx0);
960 dy20 = _mm256_sub_pd(iy2,jy0);
961 dz20 = _mm256_sub_pd(iz2,jz0);
962 dx30 = _mm256_sub_pd(ix3,jx0);
963 dy30 = _mm256_sub_pd(iy3,jy0);
964 dz30 = _mm256_sub_pd(iz3,jz0);
966 /* Calculate squared distance and things based on it */
967 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
968 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
969 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
971 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
972 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
973 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
975 /* Load parameters for j particles */
976 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
977 charge+jnrC+0,charge+jnrD+0);
979 fjx0 = _mm256_setzero_pd();
980 fjy0 = _mm256_setzero_pd();
981 fjz0 = _mm256_setzero_pd();
983 /**************************
984 * CALCULATE INTERACTIONS *
985 **************************/
987 r10 = _mm256_mul_pd(rsq10,rinv10);
988 r10 = _mm256_andnot_pd(dummy_mask,r10);
990 /* Compute parameters for interactions between i and j atoms */
991 qq10 = _mm256_mul_pd(iq1,jq0);
993 /* Calculate table index by multiplying r with table scale and truncate to integer */
994 rt = _mm256_mul_pd(r10,vftabscale);
995 vfitab = _mm256_cvttpd_epi32(rt);
996 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
997 vfitab = _mm_slli_epi32(vfitab,2);
999 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1000 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1001 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1002 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1003 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1004 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1005 Heps = _mm256_mul_pd(vfeps,H);
1006 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1007 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1008 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1012 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1014 /* Calculate temporary vectorial force */
1015 tx = _mm256_mul_pd(fscal,dx10);
1016 ty = _mm256_mul_pd(fscal,dy10);
1017 tz = _mm256_mul_pd(fscal,dz10);
1019 /* Update vectorial force */
1020 fix1 = _mm256_add_pd(fix1,tx);
1021 fiy1 = _mm256_add_pd(fiy1,ty);
1022 fiz1 = _mm256_add_pd(fiz1,tz);
1024 fjx0 = _mm256_add_pd(fjx0,tx);
1025 fjy0 = _mm256_add_pd(fjy0,ty);
1026 fjz0 = _mm256_add_pd(fjz0,tz);
1028 /**************************
1029 * CALCULATE INTERACTIONS *
1030 **************************/
1032 r20 = _mm256_mul_pd(rsq20,rinv20);
1033 r20 = _mm256_andnot_pd(dummy_mask,r20);
1035 /* Compute parameters for interactions between i and j atoms */
1036 qq20 = _mm256_mul_pd(iq2,jq0);
1038 /* Calculate table index by multiplying r with table scale and truncate to integer */
1039 rt = _mm256_mul_pd(r20,vftabscale);
1040 vfitab = _mm256_cvttpd_epi32(rt);
1041 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1042 vfitab = _mm_slli_epi32(vfitab,2);
1044 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1045 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1046 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1047 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1048 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1049 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1050 Heps = _mm256_mul_pd(vfeps,H);
1051 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1052 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1053 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1057 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1059 /* Calculate temporary vectorial force */
1060 tx = _mm256_mul_pd(fscal,dx20);
1061 ty = _mm256_mul_pd(fscal,dy20);
1062 tz = _mm256_mul_pd(fscal,dz20);
1064 /* Update vectorial force */
1065 fix2 = _mm256_add_pd(fix2,tx);
1066 fiy2 = _mm256_add_pd(fiy2,ty);
1067 fiz2 = _mm256_add_pd(fiz2,tz);
1069 fjx0 = _mm256_add_pd(fjx0,tx);
1070 fjy0 = _mm256_add_pd(fjy0,ty);
1071 fjz0 = _mm256_add_pd(fjz0,tz);
1073 /**************************
1074 * CALCULATE INTERACTIONS *
1075 **************************/
1077 r30 = _mm256_mul_pd(rsq30,rinv30);
1078 r30 = _mm256_andnot_pd(dummy_mask,r30);
1080 /* Compute parameters for interactions between i and j atoms */
1081 qq30 = _mm256_mul_pd(iq3,jq0);
1083 /* Calculate table index by multiplying r with table scale and truncate to integer */
1084 rt = _mm256_mul_pd(r30,vftabscale);
1085 vfitab = _mm256_cvttpd_epi32(rt);
1086 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1087 vfitab = _mm_slli_epi32(vfitab,2);
1089 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1090 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1091 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1092 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1093 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1094 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1095 Heps = _mm256_mul_pd(vfeps,H);
1096 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1097 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1098 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1102 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1104 /* Calculate temporary vectorial force */
1105 tx = _mm256_mul_pd(fscal,dx30);
1106 ty = _mm256_mul_pd(fscal,dy30);
1107 tz = _mm256_mul_pd(fscal,dz30);
1109 /* Update vectorial force */
1110 fix3 = _mm256_add_pd(fix3,tx);
1111 fiy3 = _mm256_add_pd(fiy3,ty);
1112 fiz3 = _mm256_add_pd(fiz3,tz);
1114 fjx0 = _mm256_add_pd(fjx0,tx);
1115 fjy0 = _mm256_add_pd(fjy0,ty);
1116 fjz0 = _mm256_add_pd(fjz0,tz);
1118 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1119 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1120 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1121 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1123 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1125 /* Inner loop uses 123 flops */
1128 /* End of innermost loop */
1130 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1131 f+i_coord_offset+DIM,fshift+i_shift_offset);
1133 /* Increment number of inner iterations */
1134 inneriter += j_index_end - j_index_start;
1136 /* Outer loop uses 18 flops */
1139 /* Increment number of outer iterations */
1142 /* Update outer/inner flops */
1144 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*123);