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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwNone_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
97 __m256d dummy_mask,cutoff_mask;
98 __m128 tmpmask0,tmpmask1;
99 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
100 __m256d one = _mm256_set1_pd(1.0);
101 __m256d two = _mm256_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm256_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
116 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
117 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
118 beta2 = _mm256_mul_pd(beta,beta);
119 beta3 = _mm256_mul_pd(beta,beta2);
121 ewtab = fr->ic->tabq_coul_FDV0;
122 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
123 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = 0;
135 for(iidx=0;iidx<4*DIM;iidx++)
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
157 fix0 = _mm256_setzero_pd();
158 fiy0 = _mm256_setzero_pd();
159 fiz0 = _mm256_setzero_pd();
161 /* Load parameters for i particles */
162 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
164 /* Reset potential sums */
165 velecsum = _mm256_setzero_pd();
167 /* Start inner kernel loop */
168 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
171 /* Get j neighbor index, and coordinate index */
176 j_coord_offsetA = DIM*jnrA;
177 j_coord_offsetB = DIM*jnrB;
178 j_coord_offsetC = DIM*jnrC;
179 j_coord_offsetD = DIM*jnrD;
181 /* load j atom coordinates */
182 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
183 x+j_coord_offsetC,x+j_coord_offsetD,
186 /* Calculate displacement vector */
187 dx00 = _mm256_sub_pd(ix0,jx0);
188 dy00 = _mm256_sub_pd(iy0,jy0);
189 dz00 = _mm256_sub_pd(iz0,jz0);
191 /* Calculate squared distance and things based on it */
192 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
194 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
196 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
198 /* Load parameters for j particles */
199 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
200 charge+jnrC+0,charge+jnrD+0);
202 /**************************
203 * CALCULATE INTERACTIONS *
204 **************************/
206 r00 = _mm256_mul_pd(rsq00,rinv00);
208 /* Compute parameters for interactions between i and j atoms */
209 qq00 = _mm256_mul_pd(iq0,jq0);
211 /* EWALD ELECTROSTATICS */
213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
214 ewrt = _mm256_mul_pd(r00,ewtabscale);
215 ewitab = _mm256_cvttpd_epi32(ewrt);
216 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
217 ewitab = _mm_slli_epi32(ewitab,2);
218 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
219 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
220 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
221 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
222 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
223 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
224 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
225 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
226 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
228 /* Update potential sum for this i atom from the interaction with this j atom. */
229 velecsum = _mm256_add_pd(velecsum,velec);
233 /* Calculate temporary vectorial force */
234 tx = _mm256_mul_pd(fscal,dx00);
235 ty = _mm256_mul_pd(fscal,dy00);
236 tz = _mm256_mul_pd(fscal,dz00);
238 /* Update vectorial force */
239 fix0 = _mm256_add_pd(fix0,tx);
240 fiy0 = _mm256_add_pd(fiy0,ty);
241 fiz0 = _mm256_add_pd(fiz0,tz);
243 fjptrA = f+j_coord_offsetA;
244 fjptrB = f+j_coord_offsetB;
245 fjptrC = f+j_coord_offsetC;
246 fjptrD = f+j_coord_offsetD;
247 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
249 /* Inner loop uses 41 flops */
255 /* Get j neighbor index, and coordinate index */
256 jnrlistA = jjnr[jidx];
257 jnrlistB = jjnr[jidx+1];
258 jnrlistC = jjnr[jidx+2];
259 jnrlistD = jjnr[jidx+3];
260 /* Sign of each element will be negative for non-real atoms.
261 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
262 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
264 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
266 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
267 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
268 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
270 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
271 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
272 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
273 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
274 j_coord_offsetA = DIM*jnrA;
275 j_coord_offsetB = DIM*jnrB;
276 j_coord_offsetC = DIM*jnrC;
277 j_coord_offsetD = DIM*jnrD;
279 /* load j atom coordinates */
280 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
281 x+j_coord_offsetC,x+j_coord_offsetD,
284 /* Calculate displacement vector */
285 dx00 = _mm256_sub_pd(ix0,jx0);
286 dy00 = _mm256_sub_pd(iy0,jy0);
287 dz00 = _mm256_sub_pd(iz0,jz0);
289 /* Calculate squared distance and things based on it */
290 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
292 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
294 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
296 /* Load parameters for j particles */
297 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
298 charge+jnrC+0,charge+jnrD+0);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r00 = _mm256_mul_pd(rsq00,rinv00);
305 r00 = _mm256_andnot_pd(dummy_mask,r00);
307 /* Compute parameters for interactions between i and j atoms */
308 qq00 = _mm256_mul_pd(iq0,jq0);
310 /* EWALD ELECTROSTATICS */
312 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
313 ewrt = _mm256_mul_pd(r00,ewtabscale);
314 ewitab = _mm256_cvttpd_epi32(ewrt);
315 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
316 ewitab = _mm_slli_epi32(ewitab,2);
317 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
318 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
319 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
320 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
321 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
322 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
323 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
324 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
325 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velec = _mm256_andnot_pd(dummy_mask,velec);
329 velecsum = _mm256_add_pd(velecsum,velec);
333 fscal = _mm256_andnot_pd(dummy_mask,fscal);
335 /* Calculate temporary vectorial force */
336 tx = _mm256_mul_pd(fscal,dx00);
337 ty = _mm256_mul_pd(fscal,dy00);
338 tz = _mm256_mul_pd(fscal,dz00);
340 /* Update vectorial force */
341 fix0 = _mm256_add_pd(fix0,tx);
342 fiy0 = _mm256_add_pd(fiy0,ty);
343 fiz0 = _mm256_add_pd(fiz0,tz);
345 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
346 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
347 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
348 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
349 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
351 /* Inner loop uses 42 flops */
354 /* End of innermost loop */
356 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
357 f+i_coord_offset,fshift+i_shift_offset);
360 /* Update potential energies */
361 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
363 /* Increment number of inner iterations */
364 inneriter += j_index_end - j_index_start;
366 /* Outer loop uses 8 flops */
369 /* Increment number of outer iterations */
372 /* Update outer/inner flops */
374 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*42);
377 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_double
378 * Electrostatics interaction: Ewald
379 * VdW interaction: None
380 * Geometry: Particle-Particle
381 * Calculate force/pot: Force
384 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_double
385 (t_nblist * gmx_restrict nlist,
386 rvec * gmx_restrict xx,
387 rvec * gmx_restrict ff,
388 t_forcerec * gmx_restrict fr,
389 t_mdatoms * gmx_restrict mdatoms,
390 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
391 t_nrnb * gmx_restrict nrnb)
393 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
394 * just 0 for non-waters.
395 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
396 * jnr indices corresponding to data put in the four positions in the SIMD register.
398 int i_shift_offset,i_coord_offset,outeriter,inneriter;
399 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
400 int jnrA,jnrB,jnrC,jnrD;
401 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
402 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
403 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
404 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
406 real *shiftvec,*fshift,*x,*f;
407 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
409 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
410 real * vdwioffsetptr0;
411 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
412 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
413 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
414 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
415 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
418 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
419 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
421 __m256d dummy_mask,cutoff_mask;
422 __m128 tmpmask0,tmpmask1;
423 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
424 __m256d one = _mm256_set1_pd(1.0);
425 __m256d two = _mm256_set1_pd(2.0);
431 jindex = nlist->jindex;
433 shiftidx = nlist->shift;
435 shiftvec = fr->shift_vec[0];
436 fshift = fr->fshift[0];
437 facel = _mm256_set1_pd(fr->epsfac);
438 charge = mdatoms->chargeA;
440 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
441 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
442 beta2 = _mm256_mul_pd(beta,beta);
443 beta3 = _mm256_mul_pd(beta,beta2);
445 ewtab = fr->ic->tabq_coul_F;
446 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
447 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
449 /* Avoid stupid compiler warnings */
450 jnrA = jnrB = jnrC = jnrD = 0;
459 for(iidx=0;iidx<4*DIM;iidx++)
464 /* Start outer loop over neighborlists */
465 for(iidx=0; iidx<nri; iidx++)
467 /* Load shift vector for this list */
468 i_shift_offset = DIM*shiftidx[iidx];
470 /* Load limits for loop over neighbors */
471 j_index_start = jindex[iidx];
472 j_index_end = jindex[iidx+1];
474 /* Get outer coordinate index */
476 i_coord_offset = DIM*inr;
478 /* Load i particle coords and add shift vector */
479 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
481 fix0 = _mm256_setzero_pd();
482 fiy0 = _mm256_setzero_pd();
483 fiz0 = _mm256_setzero_pd();
485 /* Load parameters for i particles */
486 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
488 /* Start inner kernel loop */
489 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
492 /* Get j neighbor index, and coordinate index */
497 j_coord_offsetA = DIM*jnrA;
498 j_coord_offsetB = DIM*jnrB;
499 j_coord_offsetC = DIM*jnrC;
500 j_coord_offsetD = DIM*jnrD;
502 /* load j atom coordinates */
503 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
504 x+j_coord_offsetC,x+j_coord_offsetD,
507 /* Calculate displacement vector */
508 dx00 = _mm256_sub_pd(ix0,jx0);
509 dy00 = _mm256_sub_pd(iy0,jy0);
510 dz00 = _mm256_sub_pd(iz0,jz0);
512 /* Calculate squared distance and things based on it */
513 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
515 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
517 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
519 /* Load parameters for j particles */
520 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
521 charge+jnrC+0,charge+jnrD+0);
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 r00 = _mm256_mul_pd(rsq00,rinv00);
529 /* Compute parameters for interactions between i and j atoms */
530 qq00 = _mm256_mul_pd(iq0,jq0);
532 /* EWALD ELECTROSTATICS */
534 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
535 ewrt = _mm256_mul_pd(r00,ewtabscale);
536 ewitab = _mm256_cvttpd_epi32(ewrt);
537 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
538 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
539 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
541 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
542 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
546 /* Calculate temporary vectorial force */
547 tx = _mm256_mul_pd(fscal,dx00);
548 ty = _mm256_mul_pd(fscal,dy00);
549 tz = _mm256_mul_pd(fscal,dz00);
551 /* Update vectorial force */
552 fix0 = _mm256_add_pd(fix0,tx);
553 fiy0 = _mm256_add_pd(fiy0,ty);
554 fiz0 = _mm256_add_pd(fiz0,tz);
556 fjptrA = f+j_coord_offsetA;
557 fjptrB = f+j_coord_offsetB;
558 fjptrC = f+j_coord_offsetC;
559 fjptrD = f+j_coord_offsetD;
560 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
562 /* Inner loop uses 36 flops */
568 /* Get j neighbor index, and coordinate index */
569 jnrlistA = jjnr[jidx];
570 jnrlistB = jjnr[jidx+1];
571 jnrlistC = jjnr[jidx+2];
572 jnrlistD = jjnr[jidx+3];
573 /* Sign of each element will be negative for non-real atoms.
574 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
575 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
577 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
579 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
580 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
581 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
583 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
584 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
585 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
586 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
587 j_coord_offsetA = DIM*jnrA;
588 j_coord_offsetB = DIM*jnrB;
589 j_coord_offsetC = DIM*jnrC;
590 j_coord_offsetD = DIM*jnrD;
592 /* load j atom coordinates */
593 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
594 x+j_coord_offsetC,x+j_coord_offsetD,
597 /* Calculate displacement vector */
598 dx00 = _mm256_sub_pd(ix0,jx0);
599 dy00 = _mm256_sub_pd(iy0,jy0);
600 dz00 = _mm256_sub_pd(iz0,jz0);
602 /* Calculate squared distance and things based on it */
603 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
605 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
607 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
609 /* Load parameters for j particles */
610 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
611 charge+jnrC+0,charge+jnrD+0);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 r00 = _mm256_mul_pd(rsq00,rinv00);
618 r00 = _mm256_andnot_pd(dummy_mask,r00);
620 /* Compute parameters for interactions between i and j atoms */
621 qq00 = _mm256_mul_pd(iq0,jq0);
623 /* EWALD ELECTROSTATICS */
625 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
626 ewrt = _mm256_mul_pd(r00,ewtabscale);
627 ewitab = _mm256_cvttpd_epi32(ewrt);
628 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
629 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
630 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
632 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
633 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
637 fscal = _mm256_andnot_pd(dummy_mask,fscal);
639 /* Calculate temporary vectorial force */
640 tx = _mm256_mul_pd(fscal,dx00);
641 ty = _mm256_mul_pd(fscal,dy00);
642 tz = _mm256_mul_pd(fscal,dz00);
644 /* Update vectorial force */
645 fix0 = _mm256_add_pd(fix0,tx);
646 fiy0 = _mm256_add_pd(fiy0,ty);
647 fiz0 = _mm256_add_pd(fiz0,tz);
649 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
650 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
651 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
652 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
653 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
655 /* Inner loop uses 37 flops */
658 /* End of innermost loop */
660 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
661 f+i_coord_offset,fshift+i_shift_offset);
663 /* Increment number of inner iterations */
664 inneriter += j_index_end - j_index_start;
666 /* Outer loop uses 7 flops */
669 /* Increment number of outer iterations */
672 /* Update outer/inner flops */
674 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*37);