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36 * Note: this file was generated by the GROMACS avx_256_single 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_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
89 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128i ewitab_lo,ewitab_hi;
95 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
96 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
98 __m256 dummy_mask,cutoff_mask;
99 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
100 __m256 one = _mm256_set1_ps(1.0);
101 __m256 two = _mm256_set1_ps(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_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
116 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
117 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
118 beta2 = _mm256_mul_ps(beta,beta);
119 beta3 = _mm256_mul_ps(beta,beta2);
121 ewtab = fr->ic->tabq_coul_FDV0;
122 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
123 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 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_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
161 fix0 = _mm256_setzero_ps();
162 fiy0 = _mm256_setzero_ps();
163 fiz0 = _mm256_setzero_ps();
165 /* Load parameters for i particles */
166 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
168 /* Reset potential sums */
169 velecsum = _mm256_setzero_ps();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
175 /* 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;
188 j_coord_offsetE = DIM*jnrE;
189 j_coord_offsetF = DIM*jnrF;
190 j_coord_offsetG = DIM*jnrG;
191 j_coord_offsetH = DIM*jnrH;
193 /* load j atom coordinates */
194 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
195 x+j_coord_offsetC,x+j_coord_offsetD,
196 x+j_coord_offsetE,x+j_coord_offsetF,
197 x+j_coord_offsetG,x+j_coord_offsetH,
200 /* Calculate displacement vector */
201 dx00 = _mm256_sub_ps(ix0,jx0);
202 dy00 = _mm256_sub_ps(iy0,jy0);
203 dz00 = _mm256_sub_ps(iz0,jz0);
205 /* Calculate squared distance and things based on it */
206 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
208 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
210 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
212 /* Load parameters for j particles */
213 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
214 charge+jnrC+0,charge+jnrD+0,
215 charge+jnrE+0,charge+jnrF+0,
216 charge+jnrG+0,charge+jnrH+0);
218 /**************************
219 * CALCULATE INTERACTIONS *
220 **************************/
222 r00 = _mm256_mul_ps(rsq00,rinv00);
224 /* Compute parameters for interactions between i and j atoms */
225 qq00 = _mm256_mul_ps(iq0,jq0);
227 /* EWALD ELECTROSTATICS */
229 /* Analytical PME correction */
230 zeta2 = _mm256_mul_ps(beta2,rsq00);
231 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
232 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
233 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
234 felec = _mm256_mul_ps(qq00,felec);
235 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
236 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
237 velec = _mm256_sub_ps(rinv00,pmecorrV);
238 velec = _mm256_mul_ps(qq00,velec);
240 /* Update potential sum for this i atom from the interaction with this j atom. */
241 velecsum = _mm256_add_ps(velecsum,velec);
245 /* Calculate temporary vectorial force */
246 tx = _mm256_mul_ps(fscal,dx00);
247 ty = _mm256_mul_ps(fscal,dy00);
248 tz = _mm256_mul_ps(fscal,dz00);
250 /* Update vectorial force */
251 fix0 = _mm256_add_ps(fix0,tx);
252 fiy0 = _mm256_add_ps(fiy0,ty);
253 fiz0 = _mm256_add_ps(fiz0,tz);
255 fjptrA = f+j_coord_offsetA;
256 fjptrB = f+j_coord_offsetB;
257 fjptrC = f+j_coord_offsetC;
258 fjptrD = f+j_coord_offsetD;
259 fjptrE = f+j_coord_offsetE;
260 fjptrF = f+j_coord_offsetF;
261 fjptrG = f+j_coord_offsetG;
262 fjptrH = f+j_coord_offsetH;
263 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
265 /* Inner loop uses 84 flops */
271 /* Get j neighbor index, and coordinate index */
272 jnrlistA = jjnr[jidx];
273 jnrlistB = jjnr[jidx+1];
274 jnrlistC = jjnr[jidx+2];
275 jnrlistD = jjnr[jidx+3];
276 jnrlistE = jjnr[jidx+4];
277 jnrlistF = jjnr[jidx+5];
278 jnrlistG = jjnr[jidx+6];
279 jnrlistH = jjnr[jidx+7];
280 /* Sign of each element will be negative for non-real atoms.
281 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
282 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
284 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
285 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
287 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
288 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
289 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
290 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
291 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
292 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
293 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
294 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
295 j_coord_offsetA = DIM*jnrA;
296 j_coord_offsetB = DIM*jnrB;
297 j_coord_offsetC = DIM*jnrC;
298 j_coord_offsetD = DIM*jnrD;
299 j_coord_offsetE = DIM*jnrE;
300 j_coord_offsetF = DIM*jnrF;
301 j_coord_offsetG = DIM*jnrG;
302 j_coord_offsetH = DIM*jnrH;
304 /* load j atom coordinates */
305 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
306 x+j_coord_offsetC,x+j_coord_offsetD,
307 x+j_coord_offsetE,x+j_coord_offsetF,
308 x+j_coord_offsetG,x+j_coord_offsetH,
311 /* Calculate displacement vector */
312 dx00 = _mm256_sub_ps(ix0,jx0);
313 dy00 = _mm256_sub_ps(iy0,jy0);
314 dz00 = _mm256_sub_ps(iz0,jz0);
316 /* Calculate squared distance and things based on it */
317 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
319 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
321 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
323 /* Load parameters for j particles */
324 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
325 charge+jnrC+0,charge+jnrD+0,
326 charge+jnrE+0,charge+jnrF+0,
327 charge+jnrG+0,charge+jnrH+0);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 r00 = _mm256_mul_ps(rsq00,rinv00);
334 r00 = _mm256_andnot_ps(dummy_mask,r00);
336 /* Compute parameters for interactions between i and j atoms */
337 qq00 = _mm256_mul_ps(iq0,jq0);
339 /* EWALD ELECTROSTATICS */
341 /* Analytical PME correction */
342 zeta2 = _mm256_mul_ps(beta2,rsq00);
343 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
344 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
345 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
346 felec = _mm256_mul_ps(qq00,felec);
347 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
348 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
349 velec = _mm256_sub_ps(rinv00,pmecorrV);
350 velec = _mm256_mul_ps(qq00,velec);
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velec = _mm256_andnot_ps(dummy_mask,velec);
354 velecsum = _mm256_add_ps(velecsum,velec);
358 fscal = _mm256_andnot_ps(dummy_mask,fscal);
360 /* Calculate temporary vectorial force */
361 tx = _mm256_mul_ps(fscal,dx00);
362 ty = _mm256_mul_ps(fscal,dy00);
363 tz = _mm256_mul_ps(fscal,dz00);
365 /* Update vectorial force */
366 fix0 = _mm256_add_ps(fix0,tx);
367 fiy0 = _mm256_add_ps(fiy0,ty);
368 fiz0 = _mm256_add_ps(fiz0,tz);
370 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
371 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
372 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
373 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
374 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
375 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
376 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
377 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
378 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
380 /* Inner loop uses 85 flops */
383 /* End of innermost loop */
385 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
386 f+i_coord_offset,fshift+i_shift_offset);
389 /* Update potential energies */
390 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
392 /* Increment number of inner iterations */
393 inneriter += j_index_end - j_index_start;
395 /* Outer loop uses 8 flops */
398 /* Increment number of outer iterations */
401 /* Update outer/inner flops */
403 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*85);
406 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_single
407 * Electrostatics interaction: Ewald
408 * VdW interaction: None
409 * Geometry: Particle-Particle
410 * Calculate force/pot: Force
413 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_single
414 (t_nblist * gmx_restrict nlist,
415 rvec * gmx_restrict xx,
416 rvec * gmx_restrict ff,
417 t_forcerec * gmx_restrict fr,
418 t_mdatoms * gmx_restrict mdatoms,
419 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
420 t_nrnb * gmx_restrict nrnb)
422 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
423 * just 0 for non-waters.
424 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
425 * jnr indices corresponding to data put in the four positions in the SIMD register.
427 int i_shift_offset,i_coord_offset,outeriter,inneriter;
428 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
429 int jnrA,jnrB,jnrC,jnrD;
430 int jnrE,jnrF,jnrG,jnrH;
431 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
432 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
433 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
434 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
435 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
437 real *shiftvec,*fshift,*x,*f;
438 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
440 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
441 real * vdwioffsetptr0;
442 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
443 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
444 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
445 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
446 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
449 __m128i ewitab_lo,ewitab_hi;
450 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
451 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
453 __m256 dummy_mask,cutoff_mask;
454 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
455 __m256 one = _mm256_set1_ps(1.0);
456 __m256 two = _mm256_set1_ps(2.0);
462 jindex = nlist->jindex;
464 shiftidx = nlist->shift;
466 shiftvec = fr->shift_vec[0];
467 fshift = fr->fshift[0];
468 facel = _mm256_set1_ps(fr->epsfac);
469 charge = mdatoms->chargeA;
471 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
472 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
473 beta2 = _mm256_mul_ps(beta,beta);
474 beta3 = _mm256_mul_ps(beta,beta2);
476 ewtab = fr->ic->tabq_coul_F;
477 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
478 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
480 /* Avoid stupid compiler warnings */
481 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
494 for(iidx=0;iidx<4*DIM;iidx++)
499 /* Start outer loop over neighborlists */
500 for(iidx=0; iidx<nri; iidx++)
502 /* Load shift vector for this list */
503 i_shift_offset = DIM*shiftidx[iidx];
505 /* Load limits for loop over neighbors */
506 j_index_start = jindex[iidx];
507 j_index_end = jindex[iidx+1];
509 /* Get outer coordinate index */
511 i_coord_offset = DIM*inr;
513 /* Load i particle coords and add shift vector */
514 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
516 fix0 = _mm256_setzero_ps();
517 fiy0 = _mm256_setzero_ps();
518 fiz0 = _mm256_setzero_ps();
520 /* Load parameters for i particles */
521 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
523 /* Start inner kernel loop */
524 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
527 /* Get j neighbor index, and coordinate index */
536 j_coord_offsetA = DIM*jnrA;
537 j_coord_offsetB = DIM*jnrB;
538 j_coord_offsetC = DIM*jnrC;
539 j_coord_offsetD = DIM*jnrD;
540 j_coord_offsetE = DIM*jnrE;
541 j_coord_offsetF = DIM*jnrF;
542 j_coord_offsetG = DIM*jnrG;
543 j_coord_offsetH = DIM*jnrH;
545 /* load j atom coordinates */
546 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
547 x+j_coord_offsetC,x+j_coord_offsetD,
548 x+j_coord_offsetE,x+j_coord_offsetF,
549 x+j_coord_offsetG,x+j_coord_offsetH,
552 /* Calculate displacement vector */
553 dx00 = _mm256_sub_ps(ix0,jx0);
554 dy00 = _mm256_sub_ps(iy0,jy0);
555 dz00 = _mm256_sub_ps(iz0,jz0);
557 /* Calculate squared distance and things based on it */
558 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
560 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
562 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
564 /* Load parameters for j particles */
565 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
566 charge+jnrC+0,charge+jnrD+0,
567 charge+jnrE+0,charge+jnrF+0,
568 charge+jnrG+0,charge+jnrH+0);
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 r00 = _mm256_mul_ps(rsq00,rinv00);
576 /* Compute parameters for interactions between i and j atoms */
577 qq00 = _mm256_mul_ps(iq0,jq0);
579 /* EWALD ELECTROSTATICS */
581 /* Analytical PME correction */
582 zeta2 = _mm256_mul_ps(beta2,rsq00);
583 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
584 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
585 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
586 felec = _mm256_mul_ps(qq00,felec);
590 /* Calculate temporary vectorial force */
591 tx = _mm256_mul_ps(fscal,dx00);
592 ty = _mm256_mul_ps(fscal,dy00);
593 tz = _mm256_mul_ps(fscal,dz00);
595 /* Update vectorial force */
596 fix0 = _mm256_add_ps(fix0,tx);
597 fiy0 = _mm256_add_ps(fiy0,ty);
598 fiz0 = _mm256_add_ps(fiz0,tz);
600 fjptrA = f+j_coord_offsetA;
601 fjptrB = f+j_coord_offsetB;
602 fjptrC = f+j_coord_offsetC;
603 fjptrD = f+j_coord_offsetD;
604 fjptrE = f+j_coord_offsetE;
605 fjptrF = f+j_coord_offsetF;
606 fjptrG = f+j_coord_offsetG;
607 fjptrH = f+j_coord_offsetH;
608 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
610 /* Inner loop uses 56 flops */
616 /* Get j neighbor index, and coordinate index */
617 jnrlistA = jjnr[jidx];
618 jnrlistB = jjnr[jidx+1];
619 jnrlistC = jjnr[jidx+2];
620 jnrlistD = jjnr[jidx+3];
621 jnrlistE = jjnr[jidx+4];
622 jnrlistF = jjnr[jidx+5];
623 jnrlistG = jjnr[jidx+6];
624 jnrlistH = jjnr[jidx+7];
625 /* Sign of each element will be negative for non-real atoms.
626 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
627 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
629 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
630 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
632 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
633 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
634 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
635 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
636 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
637 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
638 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
639 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
640 j_coord_offsetA = DIM*jnrA;
641 j_coord_offsetB = DIM*jnrB;
642 j_coord_offsetC = DIM*jnrC;
643 j_coord_offsetD = DIM*jnrD;
644 j_coord_offsetE = DIM*jnrE;
645 j_coord_offsetF = DIM*jnrF;
646 j_coord_offsetG = DIM*jnrG;
647 j_coord_offsetH = DIM*jnrH;
649 /* load j atom coordinates */
650 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
651 x+j_coord_offsetC,x+j_coord_offsetD,
652 x+j_coord_offsetE,x+j_coord_offsetF,
653 x+j_coord_offsetG,x+j_coord_offsetH,
656 /* Calculate displacement vector */
657 dx00 = _mm256_sub_ps(ix0,jx0);
658 dy00 = _mm256_sub_ps(iy0,jy0);
659 dz00 = _mm256_sub_ps(iz0,jz0);
661 /* Calculate squared distance and things based on it */
662 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
664 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
666 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
668 /* Load parameters for j particles */
669 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
670 charge+jnrC+0,charge+jnrD+0,
671 charge+jnrE+0,charge+jnrF+0,
672 charge+jnrG+0,charge+jnrH+0);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 r00 = _mm256_mul_ps(rsq00,rinv00);
679 r00 = _mm256_andnot_ps(dummy_mask,r00);
681 /* Compute parameters for interactions between i and j atoms */
682 qq00 = _mm256_mul_ps(iq0,jq0);
684 /* EWALD ELECTROSTATICS */
686 /* Analytical PME correction */
687 zeta2 = _mm256_mul_ps(beta2,rsq00);
688 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
689 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
690 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
691 felec = _mm256_mul_ps(qq00,felec);
695 fscal = _mm256_andnot_ps(dummy_mask,fscal);
697 /* Calculate temporary vectorial force */
698 tx = _mm256_mul_ps(fscal,dx00);
699 ty = _mm256_mul_ps(fscal,dy00);
700 tz = _mm256_mul_ps(fscal,dz00);
702 /* Update vectorial force */
703 fix0 = _mm256_add_ps(fix0,tx);
704 fiy0 = _mm256_add_ps(fiy0,ty);
705 fiz0 = _mm256_add_ps(fiz0,tz);
707 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
708 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
709 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
710 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
711 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
712 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
713 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
714 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
715 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
717 /* Inner loop uses 57 flops */
720 /* End of innermost loop */
722 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
723 f+i_coord_offset,fshift+i_shift_offset);
725 /* Increment number of inner iterations */
726 inneriter += j_index_end - j_index_start;
728 /* Outer loop uses 7 flops */
731 /* Increment number of outer iterations */
734 /* Update outer/inner flops */
736 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*57);