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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 "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
91 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128i ewitab_lo,ewitab_hi;
97 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
100 __m256 dummy_mask,cutoff_mask;
101 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
102 __m256 one = _mm256_set1_ps(1.0);
103 __m256 two = _mm256_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm256_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
118 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
119 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
120 beta2 = _mm256_mul_ps(beta,beta);
121 beta3 = _mm256_mul_ps(beta,beta2);
123 ewtab = fr->ic->tabq_coul_FDV0;
124 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
125 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->rcoulomb;
129 rcutoff = _mm256_set1_ps(rcutoff_scalar);
130 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
146 for(iidx=0;iidx<4*DIM;iidx++)
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
168 fix0 = _mm256_setzero_ps();
169 fiy0 = _mm256_setzero_ps();
170 fiz0 = _mm256_setzero_ps();
172 /* Load parameters for i particles */
173 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
175 /* Reset potential sums */
176 velecsum = _mm256_setzero_ps();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
182 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
193 j_coord_offsetC = DIM*jnrC;
194 j_coord_offsetD = DIM*jnrD;
195 j_coord_offsetE = DIM*jnrE;
196 j_coord_offsetF = DIM*jnrF;
197 j_coord_offsetG = DIM*jnrG;
198 j_coord_offsetH = DIM*jnrH;
200 /* load j atom coordinates */
201 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
203 x+j_coord_offsetE,x+j_coord_offsetF,
204 x+j_coord_offsetG,x+j_coord_offsetH,
207 /* Calculate displacement vector */
208 dx00 = _mm256_sub_ps(ix0,jx0);
209 dy00 = _mm256_sub_ps(iy0,jy0);
210 dz00 = _mm256_sub_ps(iz0,jz0);
212 /* Calculate squared distance and things based on it */
213 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
215 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
217 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
219 /* Load parameters for j particles */
220 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
221 charge+jnrC+0,charge+jnrD+0,
222 charge+jnrE+0,charge+jnrF+0,
223 charge+jnrG+0,charge+jnrH+0);
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
229 if (gmx_mm256_any_lt(rsq00,rcutoff2))
232 r00 = _mm256_mul_ps(rsq00,rinv00);
234 /* Compute parameters for interactions between i and j atoms */
235 qq00 = _mm256_mul_ps(iq0,jq0);
237 /* EWALD ELECTROSTATICS */
239 /* Analytical PME correction */
240 zeta2 = _mm256_mul_ps(beta2,rsq00);
241 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
242 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
243 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
244 felec = _mm256_mul_ps(qq00,felec);
245 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
246 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
247 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
248 velec = _mm256_mul_ps(qq00,velec);
250 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 velec = _mm256_and_ps(velec,cutoff_mask);
254 velecsum = _mm256_add_ps(velecsum,velec);
258 fscal = _mm256_and_ps(fscal,cutoff_mask);
260 /* Calculate temporary vectorial force */
261 tx = _mm256_mul_ps(fscal,dx00);
262 ty = _mm256_mul_ps(fscal,dy00);
263 tz = _mm256_mul_ps(fscal,dz00);
265 /* Update vectorial force */
266 fix0 = _mm256_add_ps(fix0,tx);
267 fiy0 = _mm256_add_ps(fiy0,ty);
268 fiz0 = _mm256_add_ps(fiz0,tz);
270 fjptrA = f+j_coord_offsetA;
271 fjptrB = f+j_coord_offsetB;
272 fjptrC = f+j_coord_offsetC;
273 fjptrD = f+j_coord_offsetD;
274 fjptrE = f+j_coord_offsetE;
275 fjptrF = f+j_coord_offsetF;
276 fjptrG = f+j_coord_offsetG;
277 fjptrH = f+j_coord_offsetH;
278 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
282 /* Inner loop uses 109 flops */
288 /* Get j neighbor index, and coordinate index */
289 jnrlistA = jjnr[jidx];
290 jnrlistB = jjnr[jidx+1];
291 jnrlistC = jjnr[jidx+2];
292 jnrlistD = jjnr[jidx+3];
293 jnrlistE = jjnr[jidx+4];
294 jnrlistF = jjnr[jidx+5];
295 jnrlistG = jjnr[jidx+6];
296 jnrlistH = jjnr[jidx+7];
297 /* Sign of each element will be negative for non-real atoms.
298 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
299 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
301 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
302 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
304 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
305 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
306 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
307 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
308 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
309 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
310 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
311 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
312 j_coord_offsetA = DIM*jnrA;
313 j_coord_offsetB = DIM*jnrB;
314 j_coord_offsetC = DIM*jnrC;
315 j_coord_offsetD = DIM*jnrD;
316 j_coord_offsetE = DIM*jnrE;
317 j_coord_offsetF = DIM*jnrF;
318 j_coord_offsetG = DIM*jnrG;
319 j_coord_offsetH = DIM*jnrH;
321 /* load j atom coordinates */
322 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
323 x+j_coord_offsetC,x+j_coord_offsetD,
324 x+j_coord_offsetE,x+j_coord_offsetF,
325 x+j_coord_offsetG,x+j_coord_offsetH,
328 /* Calculate displacement vector */
329 dx00 = _mm256_sub_ps(ix0,jx0);
330 dy00 = _mm256_sub_ps(iy0,jy0);
331 dz00 = _mm256_sub_ps(iz0,jz0);
333 /* Calculate squared distance and things based on it */
334 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
336 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
338 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
340 /* Load parameters for j particles */
341 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
342 charge+jnrC+0,charge+jnrD+0,
343 charge+jnrE+0,charge+jnrF+0,
344 charge+jnrG+0,charge+jnrH+0);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm256_any_lt(rsq00,rcutoff2))
353 r00 = _mm256_mul_ps(rsq00,rinv00);
354 r00 = _mm256_andnot_ps(dummy_mask,r00);
356 /* Compute parameters for interactions between i and j atoms */
357 qq00 = _mm256_mul_ps(iq0,jq0);
359 /* EWALD ELECTROSTATICS */
361 /* Analytical PME correction */
362 zeta2 = _mm256_mul_ps(beta2,rsq00);
363 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
364 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
365 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
366 felec = _mm256_mul_ps(qq00,felec);
367 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
368 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
369 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
370 velec = _mm256_mul_ps(qq00,velec);
372 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velec = _mm256_and_ps(velec,cutoff_mask);
376 velec = _mm256_andnot_ps(dummy_mask,velec);
377 velecsum = _mm256_add_ps(velecsum,velec);
381 fscal = _mm256_and_ps(fscal,cutoff_mask);
383 fscal = _mm256_andnot_ps(dummy_mask,fscal);
385 /* Calculate temporary vectorial force */
386 tx = _mm256_mul_ps(fscal,dx00);
387 ty = _mm256_mul_ps(fscal,dy00);
388 tz = _mm256_mul_ps(fscal,dz00);
390 /* Update vectorial force */
391 fix0 = _mm256_add_ps(fix0,tx);
392 fiy0 = _mm256_add_ps(fiy0,ty);
393 fiz0 = _mm256_add_ps(fiz0,tz);
395 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
396 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
397 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
398 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
399 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
400 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
401 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
402 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
403 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
407 /* Inner loop uses 110 flops */
410 /* End of innermost loop */
412 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
413 f+i_coord_offset,fshift+i_shift_offset);
416 /* Update potential energies */
417 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
419 /* Increment number of inner iterations */
420 inneriter += j_index_end - j_index_start;
422 /* Outer loop uses 8 flops */
425 /* Increment number of outer iterations */
428 /* Update outer/inner flops */
430 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*110);
433 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_256_single
434 * Electrostatics interaction: Ewald
435 * VdW interaction: None
436 * Geometry: Particle-Particle
437 * Calculate force/pot: Force
440 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_256_single
441 (t_nblist * gmx_restrict nlist,
442 rvec * gmx_restrict xx,
443 rvec * gmx_restrict ff,
444 t_forcerec * gmx_restrict fr,
445 t_mdatoms * gmx_restrict mdatoms,
446 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
447 t_nrnb * gmx_restrict nrnb)
449 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
450 * just 0 for non-waters.
451 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
452 * jnr indices corresponding to data put in the four positions in the SIMD register.
454 int i_shift_offset,i_coord_offset,outeriter,inneriter;
455 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
456 int jnrA,jnrB,jnrC,jnrD;
457 int jnrE,jnrF,jnrG,jnrH;
458 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
459 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
460 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
461 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
462 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
464 real *shiftvec,*fshift,*x,*f;
465 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
467 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
468 real * vdwioffsetptr0;
469 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
470 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
471 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
472 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
473 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
476 __m128i ewitab_lo,ewitab_hi;
477 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
478 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
480 __m256 dummy_mask,cutoff_mask;
481 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
482 __m256 one = _mm256_set1_ps(1.0);
483 __m256 two = _mm256_set1_ps(2.0);
489 jindex = nlist->jindex;
491 shiftidx = nlist->shift;
493 shiftvec = fr->shift_vec[0];
494 fshift = fr->fshift[0];
495 facel = _mm256_set1_ps(fr->epsfac);
496 charge = mdatoms->chargeA;
498 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
499 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
500 beta2 = _mm256_mul_ps(beta,beta);
501 beta3 = _mm256_mul_ps(beta,beta2);
503 ewtab = fr->ic->tabq_coul_F;
504 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
505 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
507 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
508 rcutoff_scalar = fr->rcoulomb;
509 rcutoff = _mm256_set1_ps(rcutoff_scalar);
510 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
512 /* Avoid stupid compiler warnings */
513 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
526 for(iidx=0;iidx<4*DIM;iidx++)
531 /* Start outer loop over neighborlists */
532 for(iidx=0; iidx<nri; iidx++)
534 /* Load shift vector for this list */
535 i_shift_offset = DIM*shiftidx[iidx];
537 /* Load limits for loop over neighbors */
538 j_index_start = jindex[iidx];
539 j_index_end = jindex[iidx+1];
541 /* Get outer coordinate index */
543 i_coord_offset = DIM*inr;
545 /* Load i particle coords and add shift vector */
546 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
548 fix0 = _mm256_setzero_ps();
549 fiy0 = _mm256_setzero_ps();
550 fiz0 = _mm256_setzero_ps();
552 /* Load parameters for i particles */
553 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
555 /* Start inner kernel loop */
556 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
559 /* Get j neighbor index, and coordinate index */
568 j_coord_offsetA = DIM*jnrA;
569 j_coord_offsetB = DIM*jnrB;
570 j_coord_offsetC = DIM*jnrC;
571 j_coord_offsetD = DIM*jnrD;
572 j_coord_offsetE = DIM*jnrE;
573 j_coord_offsetF = DIM*jnrF;
574 j_coord_offsetG = DIM*jnrG;
575 j_coord_offsetH = DIM*jnrH;
577 /* load j atom coordinates */
578 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
579 x+j_coord_offsetC,x+j_coord_offsetD,
580 x+j_coord_offsetE,x+j_coord_offsetF,
581 x+j_coord_offsetG,x+j_coord_offsetH,
584 /* Calculate displacement vector */
585 dx00 = _mm256_sub_ps(ix0,jx0);
586 dy00 = _mm256_sub_ps(iy0,jy0);
587 dz00 = _mm256_sub_ps(iz0,jz0);
589 /* Calculate squared distance and things based on it */
590 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
592 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
594 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
596 /* Load parameters for j particles */
597 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
598 charge+jnrC+0,charge+jnrD+0,
599 charge+jnrE+0,charge+jnrF+0,
600 charge+jnrG+0,charge+jnrH+0);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 if (gmx_mm256_any_lt(rsq00,rcutoff2))
609 r00 = _mm256_mul_ps(rsq00,rinv00);
611 /* Compute parameters for interactions between i and j atoms */
612 qq00 = _mm256_mul_ps(iq0,jq0);
614 /* EWALD ELECTROSTATICS */
616 /* Analytical PME correction */
617 zeta2 = _mm256_mul_ps(beta2,rsq00);
618 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
619 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
620 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
621 felec = _mm256_mul_ps(qq00,felec);
623 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
627 fscal = _mm256_and_ps(fscal,cutoff_mask);
629 /* Calculate temporary vectorial force */
630 tx = _mm256_mul_ps(fscal,dx00);
631 ty = _mm256_mul_ps(fscal,dy00);
632 tz = _mm256_mul_ps(fscal,dz00);
634 /* Update vectorial force */
635 fix0 = _mm256_add_ps(fix0,tx);
636 fiy0 = _mm256_add_ps(fiy0,ty);
637 fiz0 = _mm256_add_ps(fiz0,tz);
639 fjptrA = f+j_coord_offsetA;
640 fjptrB = f+j_coord_offsetB;
641 fjptrC = f+j_coord_offsetC;
642 fjptrD = f+j_coord_offsetD;
643 fjptrE = f+j_coord_offsetE;
644 fjptrF = f+j_coord_offsetF;
645 fjptrG = f+j_coord_offsetG;
646 fjptrH = f+j_coord_offsetH;
647 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
651 /* Inner loop uses 59 flops */
657 /* Get j neighbor index, and coordinate index */
658 jnrlistA = jjnr[jidx];
659 jnrlistB = jjnr[jidx+1];
660 jnrlistC = jjnr[jidx+2];
661 jnrlistD = jjnr[jidx+3];
662 jnrlistE = jjnr[jidx+4];
663 jnrlistF = jjnr[jidx+5];
664 jnrlistG = jjnr[jidx+6];
665 jnrlistH = jjnr[jidx+7];
666 /* Sign of each element will be negative for non-real atoms.
667 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
668 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
670 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
671 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
673 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
674 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
675 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
676 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
677 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
678 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
679 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
680 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
681 j_coord_offsetA = DIM*jnrA;
682 j_coord_offsetB = DIM*jnrB;
683 j_coord_offsetC = DIM*jnrC;
684 j_coord_offsetD = DIM*jnrD;
685 j_coord_offsetE = DIM*jnrE;
686 j_coord_offsetF = DIM*jnrF;
687 j_coord_offsetG = DIM*jnrG;
688 j_coord_offsetH = DIM*jnrH;
690 /* load j atom coordinates */
691 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
692 x+j_coord_offsetC,x+j_coord_offsetD,
693 x+j_coord_offsetE,x+j_coord_offsetF,
694 x+j_coord_offsetG,x+j_coord_offsetH,
697 /* Calculate displacement vector */
698 dx00 = _mm256_sub_ps(ix0,jx0);
699 dy00 = _mm256_sub_ps(iy0,jy0);
700 dz00 = _mm256_sub_ps(iz0,jz0);
702 /* Calculate squared distance and things based on it */
703 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
705 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
707 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
709 /* Load parameters for j particles */
710 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
711 charge+jnrC+0,charge+jnrD+0,
712 charge+jnrE+0,charge+jnrF+0,
713 charge+jnrG+0,charge+jnrH+0);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 if (gmx_mm256_any_lt(rsq00,rcutoff2))
722 r00 = _mm256_mul_ps(rsq00,rinv00);
723 r00 = _mm256_andnot_ps(dummy_mask,r00);
725 /* Compute parameters for interactions between i and j atoms */
726 qq00 = _mm256_mul_ps(iq0,jq0);
728 /* EWALD ELECTROSTATICS */
730 /* Analytical PME correction */
731 zeta2 = _mm256_mul_ps(beta2,rsq00);
732 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
733 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
734 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
735 felec = _mm256_mul_ps(qq00,felec);
737 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
741 fscal = _mm256_and_ps(fscal,cutoff_mask);
743 fscal = _mm256_andnot_ps(dummy_mask,fscal);
745 /* Calculate temporary vectorial force */
746 tx = _mm256_mul_ps(fscal,dx00);
747 ty = _mm256_mul_ps(fscal,dy00);
748 tz = _mm256_mul_ps(fscal,dz00);
750 /* Update vectorial force */
751 fix0 = _mm256_add_ps(fix0,tx);
752 fiy0 = _mm256_add_ps(fiy0,ty);
753 fiz0 = _mm256_add_ps(fiz0,tz);
755 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
756 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
757 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
758 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
759 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
760 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
761 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
762 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
763 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
767 /* Inner loop uses 60 flops */
770 /* End of innermost loop */
772 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
773 f+i_coord_offset,fshift+i_shift_offset);
775 /* Increment number of inner iterations */
776 inneriter += j_index_end - j_index_start;
778 /* Outer loop uses 7 flops */
781 /* Increment number of outer iterations */
784 /* Update outer/inner flops */
786 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*60);