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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"
46 #include "gromacs/math/vec.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_ElecEw_VdwNone_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_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 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
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 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
123 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
124 beta2 = _mm256_mul_pd(beta,beta);
125 beta3 = _mm256_mul_pd(beta,beta2);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
134 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
135 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm256_setzero_pd();
171 fiy0 = _mm256_setzero_pd();
172 fiz0 = _mm256_setzero_pd();
173 fix1 = _mm256_setzero_pd();
174 fiy1 = _mm256_setzero_pd();
175 fiz1 = _mm256_setzero_pd();
176 fix2 = _mm256_setzero_pd();
177 fiy2 = _mm256_setzero_pd();
178 fiz2 = _mm256_setzero_pd();
180 /* Reset potential sums */
181 velecsum = _mm256_setzero_pd();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
187 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
197 /* load j atom coordinates */
198 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 x+j_coord_offsetC,x+j_coord_offsetD,
202 /* Calculate displacement vector */
203 dx00 = _mm256_sub_pd(ix0,jx0);
204 dy00 = _mm256_sub_pd(iy0,jy0);
205 dz00 = _mm256_sub_pd(iz0,jz0);
206 dx10 = _mm256_sub_pd(ix1,jx0);
207 dy10 = _mm256_sub_pd(iy1,jy0);
208 dz10 = _mm256_sub_pd(iz1,jz0);
209 dx20 = _mm256_sub_pd(ix2,jx0);
210 dy20 = _mm256_sub_pd(iy2,jy0);
211 dz20 = _mm256_sub_pd(iz2,jz0);
213 /* Calculate squared distance and things based on it */
214 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
215 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
216 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
218 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
219 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
220 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
222 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
223 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
224 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
228 charge+jnrC+0,charge+jnrD+0);
230 fjx0 = _mm256_setzero_pd();
231 fjy0 = _mm256_setzero_pd();
232 fjz0 = _mm256_setzero_pd();
234 /**************************
235 * CALCULATE INTERACTIONS *
236 **************************/
238 r00 = _mm256_mul_pd(rsq00,rinv00);
240 /* Compute parameters for interactions between i and j atoms */
241 qq00 = _mm256_mul_pd(iq0,jq0);
243 /* EWALD ELECTROSTATICS */
245 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
246 ewrt = _mm256_mul_pd(r00,ewtabscale);
247 ewitab = _mm256_cvttpd_epi32(ewrt);
248 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
249 ewitab = _mm_slli_epi32(ewitab,2);
250 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
251 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
252 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
253 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
254 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
255 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
256 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
257 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
258 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velecsum = _mm256_add_pd(velecsum,velec);
265 /* Calculate temporary vectorial force */
266 tx = _mm256_mul_pd(fscal,dx00);
267 ty = _mm256_mul_pd(fscal,dy00);
268 tz = _mm256_mul_pd(fscal,dz00);
270 /* Update vectorial force */
271 fix0 = _mm256_add_pd(fix0,tx);
272 fiy0 = _mm256_add_pd(fiy0,ty);
273 fiz0 = _mm256_add_pd(fiz0,tz);
275 fjx0 = _mm256_add_pd(fjx0,tx);
276 fjy0 = _mm256_add_pd(fjy0,ty);
277 fjz0 = _mm256_add_pd(fjz0,tz);
279 /**************************
280 * CALCULATE INTERACTIONS *
281 **************************/
283 r10 = _mm256_mul_pd(rsq10,rinv10);
285 /* Compute parameters for interactions between i and j atoms */
286 qq10 = _mm256_mul_pd(iq1,jq0);
288 /* EWALD ELECTROSTATICS */
290 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
291 ewrt = _mm256_mul_pd(r10,ewtabscale);
292 ewitab = _mm256_cvttpd_epi32(ewrt);
293 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
294 ewitab = _mm_slli_epi32(ewitab,2);
295 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
296 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
297 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
298 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
299 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
300 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
301 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
302 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
303 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velecsum = _mm256_add_pd(velecsum,velec);
310 /* Calculate temporary vectorial force */
311 tx = _mm256_mul_pd(fscal,dx10);
312 ty = _mm256_mul_pd(fscal,dy10);
313 tz = _mm256_mul_pd(fscal,dz10);
315 /* Update vectorial force */
316 fix1 = _mm256_add_pd(fix1,tx);
317 fiy1 = _mm256_add_pd(fiy1,ty);
318 fiz1 = _mm256_add_pd(fiz1,tz);
320 fjx0 = _mm256_add_pd(fjx0,tx);
321 fjy0 = _mm256_add_pd(fjy0,ty);
322 fjz0 = _mm256_add_pd(fjz0,tz);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 r20 = _mm256_mul_pd(rsq20,rinv20);
330 /* Compute parameters for interactions between i and j atoms */
331 qq20 = _mm256_mul_pd(iq2,jq0);
333 /* EWALD ELECTROSTATICS */
335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
336 ewrt = _mm256_mul_pd(r20,ewtabscale);
337 ewitab = _mm256_cvttpd_epi32(ewrt);
338 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
339 ewitab = _mm_slli_epi32(ewitab,2);
340 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
341 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
342 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
343 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
344 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
345 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
346 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
347 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
348 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
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,dx20);
357 ty = _mm256_mul_pd(fscal,dy20);
358 tz = _mm256_mul_pd(fscal,dz20);
360 /* Update vectorial force */
361 fix2 = _mm256_add_pd(fix2,tx);
362 fiy2 = _mm256_add_pd(fiy2,ty);
363 fiz2 = _mm256_add_pd(fiz2,tz);
365 fjx0 = _mm256_add_pd(fjx0,tx);
366 fjy0 = _mm256_add_pd(fjy0,ty);
367 fjz0 = _mm256_add_pd(fjz0,tz);
369 fjptrA = f+j_coord_offsetA;
370 fjptrB = f+j_coord_offsetB;
371 fjptrC = f+j_coord_offsetC;
372 fjptrD = f+j_coord_offsetD;
374 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
376 /* Inner loop uses 126 flops */
382 /* Get j neighbor index, and coordinate index */
383 jnrlistA = jjnr[jidx];
384 jnrlistB = jjnr[jidx+1];
385 jnrlistC = jjnr[jidx+2];
386 jnrlistD = jjnr[jidx+3];
387 /* Sign of each element will be negative for non-real atoms.
388 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
389 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
391 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
393 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
394 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
395 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
397 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
398 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
399 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
400 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
401 j_coord_offsetA = DIM*jnrA;
402 j_coord_offsetB = DIM*jnrB;
403 j_coord_offsetC = DIM*jnrC;
404 j_coord_offsetD = DIM*jnrD;
406 /* load j atom coordinates */
407 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
408 x+j_coord_offsetC,x+j_coord_offsetD,
411 /* Calculate displacement vector */
412 dx00 = _mm256_sub_pd(ix0,jx0);
413 dy00 = _mm256_sub_pd(iy0,jy0);
414 dz00 = _mm256_sub_pd(iz0,jz0);
415 dx10 = _mm256_sub_pd(ix1,jx0);
416 dy10 = _mm256_sub_pd(iy1,jy0);
417 dz10 = _mm256_sub_pd(iz1,jz0);
418 dx20 = _mm256_sub_pd(ix2,jx0);
419 dy20 = _mm256_sub_pd(iy2,jy0);
420 dz20 = _mm256_sub_pd(iz2,jz0);
422 /* Calculate squared distance and things based on it */
423 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
424 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
425 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
427 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
428 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
429 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
431 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
432 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
433 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
435 /* Load parameters for j particles */
436 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
437 charge+jnrC+0,charge+jnrD+0);
439 fjx0 = _mm256_setzero_pd();
440 fjy0 = _mm256_setzero_pd();
441 fjz0 = _mm256_setzero_pd();
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 r00 = _mm256_mul_pd(rsq00,rinv00);
448 r00 = _mm256_andnot_pd(dummy_mask,r00);
450 /* Compute parameters for interactions between i and j atoms */
451 qq00 = _mm256_mul_pd(iq0,jq0);
453 /* EWALD ELECTROSTATICS */
455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
456 ewrt = _mm256_mul_pd(r00,ewtabscale);
457 ewitab = _mm256_cvttpd_epi32(ewrt);
458 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
459 ewitab = _mm_slli_epi32(ewitab,2);
460 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
461 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
462 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
463 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
464 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
465 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
466 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
467 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
468 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velec = _mm256_andnot_pd(dummy_mask,velec);
472 velecsum = _mm256_add_pd(velecsum,velec);
476 fscal = _mm256_andnot_pd(dummy_mask,fscal);
478 /* Calculate temporary vectorial force */
479 tx = _mm256_mul_pd(fscal,dx00);
480 ty = _mm256_mul_pd(fscal,dy00);
481 tz = _mm256_mul_pd(fscal,dz00);
483 /* Update vectorial force */
484 fix0 = _mm256_add_pd(fix0,tx);
485 fiy0 = _mm256_add_pd(fiy0,ty);
486 fiz0 = _mm256_add_pd(fiz0,tz);
488 fjx0 = _mm256_add_pd(fjx0,tx);
489 fjy0 = _mm256_add_pd(fjy0,ty);
490 fjz0 = _mm256_add_pd(fjz0,tz);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 r10 = _mm256_mul_pd(rsq10,rinv10);
497 r10 = _mm256_andnot_pd(dummy_mask,r10);
499 /* Compute parameters for interactions between i and j atoms */
500 qq10 = _mm256_mul_pd(iq1,jq0);
502 /* EWALD ELECTROSTATICS */
504 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
505 ewrt = _mm256_mul_pd(r10,ewtabscale);
506 ewitab = _mm256_cvttpd_epi32(ewrt);
507 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
508 ewitab = _mm_slli_epi32(ewitab,2);
509 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
510 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
511 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
512 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
513 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
514 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
515 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
516 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
517 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velec = _mm256_andnot_pd(dummy_mask,velec);
521 velecsum = _mm256_add_pd(velecsum,velec);
525 fscal = _mm256_andnot_pd(dummy_mask,fscal);
527 /* Calculate temporary vectorial force */
528 tx = _mm256_mul_pd(fscal,dx10);
529 ty = _mm256_mul_pd(fscal,dy10);
530 tz = _mm256_mul_pd(fscal,dz10);
532 /* Update vectorial force */
533 fix1 = _mm256_add_pd(fix1,tx);
534 fiy1 = _mm256_add_pd(fiy1,ty);
535 fiz1 = _mm256_add_pd(fiz1,tz);
537 fjx0 = _mm256_add_pd(fjx0,tx);
538 fjy0 = _mm256_add_pd(fjy0,ty);
539 fjz0 = _mm256_add_pd(fjz0,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 r20 = _mm256_mul_pd(rsq20,rinv20);
546 r20 = _mm256_andnot_pd(dummy_mask,r20);
548 /* Compute parameters for interactions between i and j atoms */
549 qq20 = _mm256_mul_pd(iq2,jq0);
551 /* EWALD ELECTROSTATICS */
553 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
554 ewrt = _mm256_mul_pd(r20,ewtabscale);
555 ewitab = _mm256_cvttpd_epi32(ewrt);
556 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
557 ewitab = _mm_slli_epi32(ewitab,2);
558 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
559 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
560 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
561 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
562 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
563 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
564 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
565 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
566 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velec = _mm256_andnot_pd(dummy_mask,velec);
570 velecsum = _mm256_add_pd(velecsum,velec);
574 fscal = _mm256_andnot_pd(dummy_mask,fscal);
576 /* Calculate temporary vectorial force */
577 tx = _mm256_mul_pd(fscal,dx20);
578 ty = _mm256_mul_pd(fscal,dy20);
579 tz = _mm256_mul_pd(fscal,dz20);
581 /* Update vectorial force */
582 fix2 = _mm256_add_pd(fix2,tx);
583 fiy2 = _mm256_add_pd(fiy2,ty);
584 fiz2 = _mm256_add_pd(fiz2,tz);
586 fjx0 = _mm256_add_pd(fjx0,tx);
587 fjy0 = _mm256_add_pd(fjy0,ty);
588 fjz0 = _mm256_add_pd(fjz0,tz);
590 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
591 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
592 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
593 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
595 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
597 /* Inner loop uses 129 flops */
600 /* End of innermost loop */
602 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
603 f+i_coord_offset,fshift+i_shift_offset);
606 /* Update potential energies */
607 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
609 /* Increment number of inner iterations */
610 inneriter += j_index_end - j_index_start;
612 /* Outer loop uses 19 flops */
615 /* Increment number of outer iterations */
618 /* Update outer/inner flops */
620 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*129);
623 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_F_avx_256_double
624 * Electrostatics interaction: Ewald
625 * VdW interaction: None
626 * Geometry: Water3-Particle
627 * Calculate force/pot: Force
630 nb_kernel_ElecEw_VdwNone_GeomW3P1_F_avx_256_double
631 (t_nblist * gmx_restrict nlist,
632 rvec * gmx_restrict xx,
633 rvec * gmx_restrict ff,
634 t_forcerec * gmx_restrict fr,
635 t_mdatoms * gmx_restrict mdatoms,
636 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
637 t_nrnb * gmx_restrict nrnb)
639 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
640 * just 0 for non-waters.
641 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
642 * jnr indices corresponding to data put in the four positions in the SIMD register.
644 int i_shift_offset,i_coord_offset,outeriter,inneriter;
645 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
646 int jnrA,jnrB,jnrC,jnrD;
647 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
648 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
649 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
650 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
652 real *shiftvec,*fshift,*x,*f;
653 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
655 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
656 real * vdwioffsetptr0;
657 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
658 real * vdwioffsetptr1;
659 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
660 real * vdwioffsetptr2;
661 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
662 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
663 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
664 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
665 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
666 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
667 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
670 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
671 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
673 __m256d dummy_mask,cutoff_mask;
674 __m128 tmpmask0,tmpmask1;
675 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
676 __m256d one = _mm256_set1_pd(1.0);
677 __m256d two = _mm256_set1_pd(2.0);
683 jindex = nlist->jindex;
685 shiftidx = nlist->shift;
687 shiftvec = fr->shift_vec[0];
688 fshift = fr->fshift[0];
689 facel = _mm256_set1_pd(fr->epsfac);
690 charge = mdatoms->chargeA;
692 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
693 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
694 beta2 = _mm256_mul_pd(beta,beta);
695 beta3 = _mm256_mul_pd(beta,beta2);
697 ewtab = fr->ic->tabq_coul_F;
698 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
699 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
701 /* Setup water-specific parameters */
702 inr = nlist->iinr[0];
703 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
704 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
705 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
707 /* Avoid stupid compiler warnings */
708 jnrA = jnrB = jnrC = jnrD = 0;
717 for(iidx=0;iidx<4*DIM;iidx++)
722 /* Start outer loop over neighborlists */
723 for(iidx=0; iidx<nri; iidx++)
725 /* Load shift vector for this list */
726 i_shift_offset = DIM*shiftidx[iidx];
728 /* Load limits for loop over neighbors */
729 j_index_start = jindex[iidx];
730 j_index_end = jindex[iidx+1];
732 /* Get outer coordinate index */
734 i_coord_offset = DIM*inr;
736 /* Load i particle coords and add shift vector */
737 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
738 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
740 fix0 = _mm256_setzero_pd();
741 fiy0 = _mm256_setzero_pd();
742 fiz0 = _mm256_setzero_pd();
743 fix1 = _mm256_setzero_pd();
744 fiy1 = _mm256_setzero_pd();
745 fiz1 = _mm256_setzero_pd();
746 fix2 = _mm256_setzero_pd();
747 fiy2 = _mm256_setzero_pd();
748 fiz2 = _mm256_setzero_pd();
750 /* Start inner kernel loop */
751 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
754 /* Get j neighbor index, and coordinate index */
759 j_coord_offsetA = DIM*jnrA;
760 j_coord_offsetB = DIM*jnrB;
761 j_coord_offsetC = DIM*jnrC;
762 j_coord_offsetD = DIM*jnrD;
764 /* load j atom coordinates */
765 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
766 x+j_coord_offsetC,x+j_coord_offsetD,
769 /* Calculate displacement vector */
770 dx00 = _mm256_sub_pd(ix0,jx0);
771 dy00 = _mm256_sub_pd(iy0,jy0);
772 dz00 = _mm256_sub_pd(iz0,jz0);
773 dx10 = _mm256_sub_pd(ix1,jx0);
774 dy10 = _mm256_sub_pd(iy1,jy0);
775 dz10 = _mm256_sub_pd(iz1,jz0);
776 dx20 = _mm256_sub_pd(ix2,jx0);
777 dy20 = _mm256_sub_pd(iy2,jy0);
778 dz20 = _mm256_sub_pd(iz2,jz0);
780 /* Calculate squared distance and things based on it */
781 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
782 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
783 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
785 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
786 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
787 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
789 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
790 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
791 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
793 /* Load parameters for j particles */
794 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
795 charge+jnrC+0,charge+jnrD+0);
797 fjx0 = _mm256_setzero_pd();
798 fjy0 = _mm256_setzero_pd();
799 fjz0 = _mm256_setzero_pd();
801 /**************************
802 * CALCULATE INTERACTIONS *
803 **************************/
805 r00 = _mm256_mul_pd(rsq00,rinv00);
807 /* Compute parameters for interactions between i and j atoms */
808 qq00 = _mm256_mul_pd(iq0,jq0);
810 /* EWALD ELECTROSTATICS */
812 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
813 ewrt = _mm256_mul_pd(r00,ewtabscale);
814 ewitab = _mm256_cvttpd_epi32(ewrt);
815 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
816 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
817 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
819 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
820 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
824 /* Calculate temporary vectorial force */
825 tx = _mm256_mul_pd(fscal,dx00);
826 ty = _mm256_mul_pd(fscal,dy00);
827 tz = _mm256_mul_pd(fscal,dz00);
829 /* Update vectorial force */
830 fix0 = _mm256_add_pd(fix0,tx);
831 fiy0 = _mm256_add_pd(fiy0,ty);
832 fiz0 = _mm256_add_pd(fiz0,tz);
834 fjx0 = _mm256_add_pd(fjx0,tx);
835 fjy0 = _mm256_add_pd(fjy0,ty);
836 fjz0 = _mm256_add_pd(fjz0,tz);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 r10 = _mm256_mul_pd(rsq10,rinv10);
844 /* Compute parameters for interactions between i and j atoms */
845 qq10 = _mm256_mul_pd(iq1,jq0);
847 /* EWALD ELECTROSTATICS */
849 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
850 ewrt = _mm256_mul_pd(r10,ewtabscale);
851 ewitab = _mm256_cvttpd_epi32(ewrt);
852 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
853 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
854 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
856 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
857 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
861 /* Calculate temporary vectorial force */
862 tx = _mm256_mul_pd(fscal,dx10);
863 ty = _mm256_mul_pd(fscal,dy10);
864 tz = _mm256_mul_pd(fscal,dz10);
866 /* Update vectorial force */
867 fix1 = _mm256_add_pd(fix1,tx);
868 fiy1 = _mm256_add_pd(fiy1,ty);
869 fiz1 = _mm256_add_pd(fiz1,tz);
871 fjx0 = _mm256_add_pd(fjx0,tx);
872 fjy0 = _mm256_add_pd(fjy0,ty);
873 fjz0 = _mm256_add_pd(fjz0,tz);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 r20 = _mm256_mul_pd(rsq20,rinv20);
881 /* Compute parameters for interactions between i and j atoms */
882 qq20 = _mm256_mul_pd(iq2,jq0);
884 /* EWALD ELECTROSTATICS */
886 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
887 ewrt = _mm256_mul_pd(r20,ewtabscale);
888 ewitab = _mm256_cvttpd_epi32(ewrt);
889 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
890 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
891 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
893 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
894 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
898 /* Calculate temporary vectorial force */
899 tx = _mm256_mul_pd(fscal,dx20);
900 ty = _mm256_mul_pd(fscal,dy20);
901 tz = _mm256_mul_pd(fscal,dz20);
903 /* Update vectorial force */
904 fix2 = _mm256_add_pd(fix2,tx);
905 fiy2 = _mm256_add_pd(fiy2,ty);
906 fiz2 = _mm256_add_pd(fiz2,tz);
908 fjx0 = _mm256_add_pd(fjx0,tx);
909 fjy0 = _mm256_add_pd(fjy0,ty);
910 fjz0 = _mm256_add_pd(fjz0,tz);
912 fjptrA = f+j_coord_offsetA;
913 fjptrB = f+j_coord_offsetB;
914 fjptrC = f+j_coord_offsetC;
915 fjptrD = f+j_coord_offsetD;
917 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
919 /* Inner loop uses 111 flops */
925 /* Get j neighbor index, and coordinate index */
926 jnrlistA = jjnr[jidx];
927 jnrlistB = jjnr[jidx+1];
928 jnrlistC = jjnr[jidx+2];
929 jnrlistD = jjnr[jidx+3];
930 /* Sign of each element will be negative for non-real atoms.
931 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
932 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
934 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
936 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
937 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
938 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
940 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
941 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
942 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
943 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
944 j_coord_offsetA = DIM*jnrA;
945 j_coord_offsetB = DIM*jnrB;
946 j_coord_offsetC = DIM*jnrC;
947 j_coord_offsetD = DIM*jnrD;
949 /* load j atom coordinates */
950 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
951 x+j_coord_offsetC,x+j_coord_offsetD,
954 /* Calculate displacement vector */
955 dx00 = _mm256_sub_pd(ix0,jx0);
956 dy00 = _mm256_sub_pd(iy0,jy0);
957 dz00 = _mm256_sub_pd(iz0,jz0);
958 dx10 = _mm256_sub_pd(ix1,jx0);
959 dy10 = _mm256_sub_pd(iy1,jy0);
960 dz10 = _mm256_sub_pd(iz1,jz0);
961 dx20 = _mm256_sub_pd(ix2,jx0);
962 dy20 = _mm256_sub_pd(iy2,jy0);
963 dz20 = _mm256_sub_pd(iz2,jz0);
965 /* Calculate squared distance and things based on it */
966 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
967 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
968 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
970 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
971 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
972 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
974 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
975 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
976 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
978 /* Load parameters for j particles */
979 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
980 charge+jnrC+0,charge+jnrD+0);
982 fjx0 = _mm256_setzero_pd();
983 fjy0 = _mm256_setzero_pd();
984 fjz0 = _mm256_setzero_pd();
986 /**************************
987 * CALCULATE INTERACTIONS *
988 **************************/
990 r00 = _mm256_mul_pd(rsq00,rinv00);
991 r00 = _mm256_andnot_pd(dummy_mask,r00);
993 /* Compute parameters for interactions between i and j atoms */
994 qq00 = _mm256_mul_pd(iq0,jq0);
996 /* EWALD ELECTROSTATICS */
998 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
999 ewrt = _mm256_mul_pd(r00,ewtabscale);
1000 ewitab = _mm256_cvttpd_epi32(ewrt);
1001 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1002 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1003 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1005 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1006 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1010 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1012 /* Calculate temporary vectorial force */
1013 tx = _mm256_mul_pd(fscal,dx00);
1014 ty = _mm256_mul_pd(fscal,dy00);
1015 tz = _mm256_mul_pd(fscal,dz00);
1017 /* Update vectorial force */
1018 fix0 = _mm256_add_pd(fix0,tx);
1019 fiy0 = _mm256_add_pd(fiy0,ty);
1020 fiz0 = _mm256_add_pd(fiz0,tz);
1022 fjx0 = _mm256_add_pd(fjx0,tx);
1023 fjy0 = _mm256_add_pd(fjy0,ty);
1024 fjz0 = _mm256_add_pd(fjz0,tz);
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 r10 = _mm256_mul_pd(rsq10,rinv10);
1031 r10 = _mm256_andnot_pd(dummy_mask,r10);
1033 /* Compute parameters for interactions between i and j atoms */
1034 qq10 = _mm256_mul_pd(iq1,jq0);
1036 /* EWALD ELECTROSTATICS */
1038 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1039 ewrt = _mm256_mul_pd(r10,ewtabscale);
1040 ewitab = _mm256_cvttpd_epi32(ewrt);
1041 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1042 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1043 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1045 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1046 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1050 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1052 /* Calculate temporary vectorial force */
1053 tx = _mm256_mul_pd(fscal,dx10);
1054 ty = _mm256_mul_pd(fscal,dy10);
1055 tz = _mm256_mul_pd(fscal,dz10);
1057 /* Update vectorial force */
1058 fix1 = _mm256_add_pd(fix1,tx);
1059 fiy1 = _mm256_add_pd(fiy1,ty);
1060 fiz1 = _mm256_add_pd(fiz1,tz);
1062 fjx0 = _mm256_add_pd(fjx0,tx);
1063 fjy0 = _mm256_add_pd(fjy0,ty);
1064 fjz0 = _mm256_add_pd(fjz0,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 r20 = _mm256_mul_pd(rsq20,rinv20);
1071 r20 = _mm256_andnot_pd(dummy_mask,r20);
1073 /* Compute parameters for interactions between i and j atoms */
1074 qq20 = _mm256_mul_pd(iq2,jq0);
1076 /* EWALD ELECTROSTATICS */
1078 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1079 ewrt = _mm256_mul_pd(r20,ewtabscale);
1080 ewitab = _mm256_cvttpd_epi32(ewrt);
1081 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1082 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1083 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1085 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1086 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1090 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1092 /* Calculate temporary vectorial force */
1093 tx = _mm256_mul_pd(fscal,dx20);
1094 ty = _mm256_mul_pd(fscal,dy20);
1095 tz = _mm256_mul_pd(fscal,dz20);
1097 /* Update vectorial force */
1098 fix2 = _mm256_add_pd(fix2,tx);
1099 fiy2 = _mm256_add_pd(fiy2,ty);
1100 fiz2 = _mm256_add_pd(fiz2,tz);
1102 fjx0 = _mm256_add_pd(fjx0,tx);
1103 fjy0 = _mm256_add_pd(fjy0,ty);
1104 fjz0 = _mm256_add_pd(fjz0,tz);
1106 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1107 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1108 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1109 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1111 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1113 /* Inner loop uses 114 flops */
1116 /* End of innermost loop */
1118 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1119 f+i_coord_offset,fshift+i_shift_offset);
1121 /* Increment number of inner iterations */
1122 inneriter += j_index_end - j_index_start;
1124 /* Outer loop uses 18 flops */
1127 /* Increment number of outer iterations */
1130 /* Update outer/inner flops */
1132 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*114);