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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_256_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_avx_256_single
51 * Electrostatics interaction: Ewald
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_avx_256_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrE,jnrF,jnrG,jnrH;
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 j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
84 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
85 real * vdwioffsetptr0;
86 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
88 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128i ewitab_lo,ewitab_hi;
94 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
97 __m256 dummy_mask,cutoff_mask;
98 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
99 __m256 one = _mm256_set1_ps(1.0);
100 __m256 two = _mm256_set1_ps(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm256_set1_ps(fr->ic->epsfac);
113 charge = mdatoms->chargeA;
115 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
116 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
117 beta2 = _mm256_mul_ps(beta,beta);
118 beta3 = _mm256_mul_ps(beta,beta2);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->ic->rcoulomb;
126 rcutoff = _mm256_set1_ps(rcutoff_scalar);
127 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
143 for(iidx=0;iidx<4*DIM;iidx++)
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
165 fix0 = _mm256_setzero_ps();
166 fiy0 = _mm256_setzero_ps();
167 fiz0 = _mm256_setzero_ps();
169 /* Load parameters for i particles */
170 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
172 /* Reset potential sums */
173 velecsum = _mm256_setzero_ps();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
179 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
190 j_coord_offsetC = DIM*jnrC;
191 j_coord_offsetD = DIM*jnrD;
192 j_coord_offsetE = DIM*jnrE;
193 j_coord_offsetF = DIM*jnrF;
194 j_coord_offsetG = DIM*jnrG;
195 j_coord_offsetH = DIM*jnrH;
197 /* load j atom coordinates */
198 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
199 x+j_coord_offsetC,x+j_coord_offsetD,
200 x+j_coord_offsetE,x+j_coord_offsetF,
201 x+j_coord_offsetG,x+j_coord_offsetH,
204 /* Calculate displacement vector */
205 dx00 = _mm256_sub_ps(ix0,jx0);
206 dy00 = _mm256_sub_ps(iy0,jy0);
207 dz00 = _mm256_sub_ps(iz0,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
212 rinv00 = avx256_invsqrt_f(rsq00);
214 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
216 /* Load parameters for j particles */
217 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
218 charge+jnrC+0,charge+jnrD+0,
219 charge+jnrE+0,charge+jnrF+0,
220 charge+jnrG+0,charge+jnrH+0);
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 if (gmx_mm256_any_lt(rsq00,rcutoff2))
229 r00 = _mm256_mul_ps(rsq00,rinv00);
231 /* Compute parameters for interactions between i and j atoms */
232 qq00 = _mm256_mul_ps(iq0,jq0);
234 /* EWALD ELECTROSTATICS */
236 /* Analytical PME correction */
237 zeta2 = _mm256_mul_ps(beta2,rsq00);
238 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
239 pmecorrF = avx256_pmecorrF_f(zeta2);
240 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
241 felec = _mm256_mul_ps(qq00,felec);
242 pmecorrV = avx256_pmecorrV_f(zeta2);
243 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
244 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
245 velec = _mm256_mul_ps(qq00,velec);
247 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 velec = _mm256_and_ps(velec,cutoff_mask);
251 velecsum = _mm256_add_ps(velecsum,velec);
255 fscal = _mm256_and_ps(fscal,cutoff_mask);
257 /* Calculate temporary vectorial force */
258 tx = _mm256_mul_ps(fscal,dx00);
259 ty = _mm256_mul_ps(fscal,dy00);
260 tz = _mm256_mul_ps(fscal,dz00);
262 /* Update vectorial force */
263 fix0 = _mm256_add_ps(fix0,tx);
264 fiy0 = _mm256_add_ps(fiy0,ty);
265 fiz0 = _mm256_add_ps(fiz0,tz);
267 fjptrA = f+j_coord_offsetA;
268 fjptrB = f+j_coord_offsetB;
269 fjptrC = f+j_coord_offsetC;
270 fjptrD = f+j_coord_offsetD;
271 fjptrE = f+j_coord_offsetE;
272 fjptrF = f+j_coord_offsetF;
273 fjptrG = f+j_coord_offsetG;
274 fjptrH = f+j_coord_offsetH;
275 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
279 /* Inner loop uses 109 flops */
285 /* Get j neighbor index, and coordinate index */
286 jnrlistA = jjnr[jidx];
287 jnrlistB = jjnr[jidx+1];
288 jnrlistC = jjnr[jidx+2];
289 jnrlistD = jjnr[jidx+3];
290 jnrlistE = jjnr[jidx+4];
291 jnrlistF = jjnr[jidx+5];
292 jnrlistG = jjnr[jidx+6];
293 jnrlistH = jjnr[jidx+7];
294 /* Sign of each element will be negative for non-real atoms.
295 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
296 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
298 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
299 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
301 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
302 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
303 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
304 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
305 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
306 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
307 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
308 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
309 j_coord_offsetA = DIM*jnrA;
310 j_coord_offsetB = DIM*jnrB;
311 j_coord_offsetC = DIM*jnrC;
312 j_coord_offsetD = DIM*jnrD;
313 j_coord_offsetE = DIM*jnrE;
314 j_coord_offsetF = DIM*jnrF;
315 j_coord_offsetG = DIM*jnrG;
316 j_coord_offsetH = DIM*jnrH;
318 /* load j atom coordinates */
319 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
320 x+j_coord_offsetC,x+j_coord_offsetD,
321 x+j_coord_offsetE,x+j_coord_offsetF,
322 x+j_coord_offsetG,x+j_coord_offsetH,
325 /* Calculate displacement vector */
326 dx00 = _mm256_sub_ps(ix0,jx0);
327 dy00 = _mm256_sub_ps(iy0,jy0);
328 dz00 = _mm256_sub_ps(iz0,jz0);
330 /* Calculate squared distance and things based on it */
331 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
333 rinv00 = avx256_invsqrt_f(rsq00);
335 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
337 /* Load parameters for j particles */
338 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
339 charge+jnrC+0,charge+jnrD+0,
340 charge+jnrE+0,charge+jnrF+0,
341 charge+jnrG+0,charge+jnrH+0);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 if (gmx_mm256_any_lt(rsq00,rcutoff2))
350 r00 = _mm256_mul_ps(rsq00,rinv00);
351 r00 = _mm256_andnot_ps(dummy_mask,r00);
353 /* Compute parameters for interactions between i and j atoms */
354 qq00 = _mm256_mul_ps(iq0,jq0);
356 /* EWALD ELECTROSTATICS */
358 /* Analytical PME correction */
359 zeta2 = _mm256_mul_ps(beta2,rsq00);
360 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
361 pmecorrF = avx256_pmecorrF_f(zeta2);
362 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
363 felec = _mm256_mul_ps(qq00,felec);
364 pmecorrV = avx256_pmecorrV_f(zeta2);
365 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
366 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
367 velec = _mm256_mul_ps(qq00,velec);
369 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velec = _mm256_and_ps(velec,cutoff_mask);
373 velec = _mm256_andnot_ps(dummy_mask,velec);
374 velecsum = _mm256_add_ps(velecsum,velec);
378 fscal = _mm256_and_ps(fscal,cutoff_mask);
380 fscal = _mm256_andnot_ps(dummy_mask,fscal);
382 /* Calculate temporary vectorial force */
383 tx = _mm256_mul_ps(fscal,dx00);
384 ty = _mm256_mul_ps(fscal,dy00);
385 tz = _mm256_mul_ps(fscal,dz00);
387 /* Update vectorial force */
388 fix0 = _mm256_add_ps(fix0,tx);
389 fiy0 = _mm256_add_ps(fiy0,ty);
390 fiz0 = _mm256_add_ps(fiz0,tz);
392 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
393 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
394 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
395 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
396 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
397 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
398 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
399 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
400 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
404 /* Inner loop uses 110 flops */
407 /* End of innermost loop */
409 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
410 f+i_coord_offset,fshift+i_shift_offset);
413 /* Update potential energies */
414 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
416 /* Increment number of inner iterations */
417 inneriter += j_index_end - j_index_start;
419 /* Outer loop uses 8 flops */
422 /* Increment number of outer iterations */
425 /* Update outer/inner flops */
427 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*110);
430 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_256_single
431 * Electrostatics interaction: Ewald
432 * VdW interaction: None
433 * Geometry: Particle-Particle
434 * Calculate force/pot: Force
437 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_256_single
438 (t_nblist * gmx_restrict nlist,
439 rvec * gmx_restrict xx,
440 rvec * gmx_restrict ff,
441 struct t_forcerec * gmx_restrict fr,
442 t_mdatoms * gmx_restrict mdatoms,
443 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
444 t_nrnb * gmx_restrict nrnb)
446 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
447 * just 0 for non-waters.
448 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
449 * jnr indices corresponding to data put in the four positions in the SIMD register.
451 int i_shift_offset,i_coord_offset,outeriter,inneriter;
452 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
453 int jnrA,jnrB,jnrC,jnrD;
454 int jnrE,jnrF,jnrG,jnrH;
455 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
456 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
457 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
458 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
459 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
461 real *shiftvec,*fshift,*x,*f;
462 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
464 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
465 real * vdwioffsetptr0;
466 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
467 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
468 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
469 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
470 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
473 __m128i ewitab_lo,ewitab_hi;
474 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
475 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
477 __m256 dummy_mask,cutoff_mask;
478 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
479 __m256 one = _mm256_set1_ps(1.0);
480 __m256 two = _mm256_set1_ps(2.0);
486 jindex = nlist->jindex;
488 shiftidx = nlist->shift;
490 shiftvec = fr->shift_vec[0];
491 fshift = fr->fshift[0];
492 facel = _mm256_set1_ps(fr->ic->epsfac);
493 charge = mdatoms->chargeA;
495 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
496 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
497 beta2 = _mm256_mul_ps(beta,beta);
498 beta3 = _mm256_mul_ps(beta,beta2);
500 ewtab = fr->ic->tabq_coul_F;
501 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
502 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
504 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
505 rcutoff_scalar = fr->ic->rcoulomb;
506 rcutoff = _mm256_set1_ps(rcutoff_scalar);
507 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
509 /* Avoid stupid compiler warnings */
510 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
523 for(iidx=0;iidx<4*DIM;iidx++)
528 /* Start outer loop over neighborlists */
529 for(iidx=0; iidx<nri; iidx++)
531 /* Load shift vector for this list */
532 i_shift_offset = DIM*shiftidx[iidx];
534 /* Load limits for loop over neighbors */
535 j_index_start = jindex[iidx];
536 j_index_end = jindex[iidx+1];
538 /* Get outer coordinate index */
540 i_coord_offset = DIM*inr;
542 /* Load i particle coords and add shift vector */
543 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
545 fix0 = _mm256_setzero_ps();
546 fiy0 = _mm256_setzero_ps();
547 fiz0 = _mm256_setzero_ps();
549 /* Load parameters for i particles */
550 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
552 /* Start inner kernel loop */
553 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
556 /* Get j neighbor index, and coordinate index */
565 j_coord_offsetA = DIM*jnrA;
566 j_coord_offsetB = DIM*jnrB;
567 j_coord_offsetC = DIM*jnrC;
568 j_coord_offsetD = DIM*jnrD;
569 j_coord_offsetE = DIM*jnrE;
570 j_coord_offsetF = DIM*jnrF;
571 j_coord_offsetG = DIM*jnrG;
572 j_coord_offsetH = DIM*jnrH;
574 /* load j atom coordinates */
575 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
576 x+j_coord_offsetC,x+j_coord_offsetD,
577 x+j_coord_offsetE,x+j_coord_offsetF,
578 x+j_coord_offsetG,x+j_coord_offsetH,
581 /* Calculate displacement vector */
582 dx00 = _mm256_sub_ps(ix0,jx0);
583 dy00 = _mm256_sub_ps(iy0,jy0);
584 dz00 = _mm256_sub_ps(iz0,jz0);
586 /* Calculate squared distance and things based on it */
587 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
589 rinv00 = avx256_invsqrt_f(rsq00);
591 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
593 /* Load parameters for j particles */
594 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
595 charge+jnrC+0,charge+jnrD+0,
596 charge+jnrE+0,charge+jnrF+0,
597 charge+jnrG+0,charge+jnrH+0);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 if (gmx_mm256_any_lt(rsq00,rcutoff2))
606 r00 = _mm256_mul_ps(rsq00,rinv00);
608 /* Compute parameters for interactions between i and j atoms */
609 qq00 = _mm256_mul_ps(iq0,jq0);
611 /* EWALD ELECTROSTATICS */
613 /* Analytical PME correction */
614 zeta2 = _mm256_mul_ps(beta2,rsq00);
615 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
616 pmecorrF = avx256_pmecorrF_f(zeta2);
617 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
618 felec = _mm256_mul_ps(qq00,felec);
620 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
624 fscal = _mm256_and_ps(fscal,cutoff_mask);
626 /* Calculate temporary vectorial force */
627 tx = _mm256_mul_ps(fscal,dx00);
628 ty = _mm256_mul_ps(fscal,dy00);
629 tz = _mm256_mul_ps(fscal,dz00);
631 /* Update vectorial force */
632 fix0 = _mm256_add_ps(fix0,tx);
633 fiy0 = _mm256_add_ps(fiy0,ty);
634 fiz0 = _mm256_add_ps(fiz0,tz);
636 fjptrA = f+j_coord_offsetA;
637 fjptrB = f+j_coord_offsetB;
638 fjptrC = f+j_coord_offsetC;
639 fjptrD = f+j_coord_offsetD;
640 fjptrE = f+j_coord_offsetE;
641 fjptrF = f+j_coord_offsetF;
642 fjptrG = f+j_coord_offsetG;
643 fjptrH = f+j_coord_offsetH;
644 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
648 /* Inner loop uses 59 flops */
654 /* Get j neighbor index, and coordinate index */
655 jnrlistA = jjnr[jidx];
656 jnrlistB = jjnr[jidx+1];
657 jnrlistC = jjnr[jidx+2];
658 jnrlistD = jjnr[jidx+3];
659 jnrlistE = jjnr[jidx+4];
660 jnrlistF = jjnr[jidx+5];
661 jnrlistG = jjnr[jidx+6];
662 jnrlistH = jjnr[jidx+7];
663 /* Sign of each element will be negative for non-real atoms.
664 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
665 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
667 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
668 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
670 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
671 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
672 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
673 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
674 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
675 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
676 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
677 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
678 j_coord_offsetA = DIM*jnrA;
679 j_coord_offsetB = DIM*jnrB;
680 j_coord_offsetC = DIM*jnrC;
681 j_coord_offsetD = DIM*jnrD;
682 j_coord_offsetE = DIM*jnrE;
683 j_coord_offsetF = DIM*jnrF;
684 j_coord_offsetG = DIM*jnrG;
685 j_coord_offsetH = DIM*jnrH;
687 /* load j atom coordinates */
688 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
689 x+j_coord_offsetC,x+j_coord_offsetD,
690 x+j_coord_offsetE,x+j_coord_offsetF,
691 x+j_coord_offsetG,x+j_coord_offsetH,
694 /* Calculate displacement vector */
695 dx00 = _mm256_sub_ps(ix0,jx0);
696 dy00 = _mm256_sub_ps(iy0,jy0);
697 dz00 = _mm256_sub_ps(iz0,jz0);
699 /* Calculate squared distance and things based on it */
700 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
702 rinv00 = avx256_invsqrt_f(rsq00);
704 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
706 /* Load parameters for j particles */
707 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
708 charge+jnrC+0,charge+jnrD+0,
709 charge+jnrE+0,charge+jnrF+0,
710 charge+jnrG+0,charge+jnrH+0);
712 /**************************
713 * CALCULATE INTERACTIONS *
714 **************************/
716 if (gmx_mm256_any_lt(rsq00,rcutoff2))
719 r00 = _mm256_mul_ps(rsq00,rinv00);
720 r00 = _mm256_andnot_ps(dummy_mask,r00);
722 /* Compute parameters for interactions between i and j atoms */
723 qq00 = _mm256_mul_ps(iq0,jq0);
725 /* EWALD ELECTROSTATICS */
727 /* Analytical PME correction */
728 zeta2 = _mm256_mul_ps(beta2,rsq00);
729 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
730 pmecorrF = avx256_pmecorrF_f(zeta2);
731 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
732 felec = _mm256_mul_ps(qq00,felec);
734 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
738 fscal = _mm256_and_ps(fscal,cutoff_mask);
740 fscal = _mm256_andnot_ps(dummy_mask,fscal);
742 /* Calculate temporary vectorial force */
743 tx = _mm256_mul_ps(fscal,dx00);
744 ty = _mm256_mul_ps(fscal,dy00);
745 tz = _mm256_mul_ps(fscal,dz00);
747 /* Update vectorial force */
748 fix0 = _mm256_add_ps(fix0,tx);
749 fiy0 = _mm256_add_ps(fiy0,ty);
750 fiz0 = _mm256_add_ps(fiz0,tz);
752 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
753 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
754 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
755 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
756 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
757 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
758 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
759 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
760 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
764 /* Inner loop uses 60 flops */
767 /* End of innermost loop */
769 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
770 f+i_coord_offset,fshift+i_shift_offset);
772 /* Increment number of inner iterations */
773 inneriter += j_index_end - j_index_start;
775 /* Outer loop uses 7 flops */
778 /* Increment number of outer iterations */
781 /* Update outer/inner flops */
783 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*60);