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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_ElecEwSh_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_ElecEwSh_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
126 rcutoff_scalar = fr->rcoulomb;
127 rcutoff = _mm256_set1_ps(rcutoff_scalar);
128 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
130 /* Avoid stupid compiler warnings */
131 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
166 fix0 = _mm256_setzero_ps();
167 fiy0 = _mm256_setzero_ps();
168 fiz0 = _mm256_setzero_ps();
170 /* Load parameters for i particles */
171 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
173 /* Reset potential sums */
174 velecsum = _mm256_setzero_ps();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
180 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
191 j_coord_offsetC = DIM*jnrC;
192 j_coord_offsetD = DIM*jnrD;
193 j_coord_offsetE = DIM*jnrE;
194 j_coord_offsetF = DIM*jnrF;
195 j_coord_offsetG = DIM*jnrG;
196 j_coord_offsetH = DIM*jnrH;
198 /* load j atom coordinates */
199 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
201 x+j_coord_offsetE,x+j_coord_offsetF,
202 x+j_coord_offsetG,x+j_coord_offsetH,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_ps(ix0,jx0);
207 dy00 = _mm256_sub_ps(iy0,jy0);
208 dz00 = _mm256_sub_ps(iz0,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
213 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
215 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
219 charge+jnrC+0,charge+jnrD+0,
220 charge+jnrE+0,charge+jnrF+0,
221 charge+jnrG+0,charge+jnrH+0);
223 /**************************
224 * CALCULATE INTERACTIONS *
225 **************************/
227 if (gmx_mm256_any_lt(rsq00,rcutoff2))
230 r00 = _mm256_mul_ps(rsq00,rinv00);
232 /* Compute parameters for interactions between i and j atoms */
233 qq00 = _mm256_mul_ps(iq0,jq0);
235 /* EWALD ELECTROSTATICS */
237 /* Analytical PME correction */
238 zeta2 = _mm256_mul_ps(beta2,rsq00);
239 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
240 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
241 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
242 felec = _mm256_mul_ps(qq00,felec);
243 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
244 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
245 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
246 velec = _mm256_mul_ps(qq00,velec);
248 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 velec = _mm256_and_ps(velec,cutoff_mask);
252 velecsum = _mm256_add_ps(velecsum,velec);
256 fscal = _mm256_and_ps(fscal,cutoff_mask);
258 /* Calculate temporary vectorial force */
259 tx = _mm256_mul_ps(fscal,dx00);
260 ty = _mm256_mul_ps(fscal,dy00);
261 tz = _mm256_mul_ps(fscal,dz00);
263 /* Update vectorial force */
264 fix0 = _mm256_add_ps(fix0,tx);
265 fiy0 = _mm256_add_ps(fiy0,ty);
266 fiz0 = _mm256_add_ps(fiz0,tz);
268 fjptrA = f+j_coord_offsetA;
269 fjptrB = f+j_coord_offsetB;
270 fjptrC = f+j_coord_offsetC;
271 fjptrD = f+j_coord_offsetD;
272 fjptrE = f+j_coord_offsetE;
273 fjptrF = f+j_coord_offsetF;
274 fjptrG = f+j_coord_offsetG;
275 fjptrH = f+j_coord_offsetH;
276 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
280 /* Inner loop uses 109 flops */
286 /* Get j neighbor index, and coordinate index */
287 jnrlistA = jjnr[jidx];
288 jnrlistB = jjnr[jidx+1];
289 jnrlistC = jjnr[jidx+2];
290 jnrlistD = jjnr[jidx+3];
291 jnrlistE = jjnr[jidx+4];
292 jnrlistF = jjnr[jidx+5];
293 jnrlistG = jjnr[jidx+6];
294 jnrlistH = jjnr[jidx+7];
295 /* Sign of each element will be negative for non-real atoms.
296 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
297 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
299 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
300 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
302 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
303 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
304 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
305 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
306 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
307 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
308 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
309 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
310 j_coord_offsetA = DIM*jnrA;
311 j_coord_offsetB = DIM*jnrB;
312 j_coord_offsetC = DIM*jnrC;
313 j_coord_offsetD = DIM*jnrD;
314 j_coord_offsetE = DIM*jnrE;
315 j_coord_offsetF = DIM*jnrF;
316 j_coord_offsetG = DIM*jnrG;
317 j_coord_offsetH = DIM*jnrH;
319 /* load j atom coordinates */
320 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
321 x+j_coord_offsetC,x+j_coord_offsetD,
322 x+j_coord_offsetE,x+j_coord_offsetF,
323 x+j_coord_offsetG,x+j_coord_offsetH,
326 /* Calculate displacement vector */
327 dx00 = _mm256_sub_ps(ix0,jx0);
328 dy00 = _mm256_sub_ps(iy0,jy0);
329 dz00 = _mm256_sub_ps(iz0,jz0);
331 /* Calculate squared distance and things based on it */
332 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
334 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
336 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
338 /* Load parameters for j particles */
339 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
340 charge+jnrC+0,charge+jnrD+0,
341 charge+jnrE+0,charge+jnrF+0,
342 charge+jnrG+0,charge+jnrH+0);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 if (gmx_mm256_any_lt(rsq00,rcutoff2))
351 r00 = _mm256_mul_ps(rsq00,rinv00);
352 r00 = _mm256_andnot_ps(dummy_mask,r00);
354 /* Compute parameters for interactions between i and j atoms */
355 qq00 = _mm256_mul_ps(iq0,jq0);
357 /* EWALD ELECTROSTATICS */
359 /* Analytical PME correction */
360 zeta2 = _mm256_mul_ps(beta2,rsq00);
361 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
362 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
363 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
364 felec = _mm256_mul_ps(qq00,felec);
365 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
366 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
367 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
368 velec = _mm256_mul_ps(qq00,velec);
370 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velec = _mm256_and_ps(velec,cutoff_mask);
374 velec = _mm256_andnot_ps(dummy_mask,velec);
375 velecsum = _mm256_add_ps(velecsum,velec);
379 fscal = _mm256_and_ps(fscal,cutoff_mask);
381 fscal = _mm256_andnot_ps(dummy_mask,fscal);
383 /* Calculate temporary vectorial force */
384 tx = _mm256_mul_ps(fscal,dx00);
385 ty = _mm256_mul_ps(fscal,dy00);
386 tz = _mm256_mul_ps(fscal,dz00);
388 /* Update vectorial force */
389 fix0 = _mm256_add_ps(fix0,tx);
390 fiy0 = _mm256_add_ps(fiy0,ty);
391 fiz0 = _mm256_add_ps(fiz0,tz);
393 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
394 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
395 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
396 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
397 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
398 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
399 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
400 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
401 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
405 /* Inner loop uses 110 flops */
408 /* End of innermost loop */
410 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
411 f+i_coord_offset,fshift+i_shift_offset);
414 /* Update potential energies */
415 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
417 /* Increment number of inner iterations */
418 inneriter += j_index_end - j_index_start;
420 /* Outer loop uses 8 flops */
423 /* Increment number of outer iterations */
426 /* Update outer/inner flops */
428 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*110);
431 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_256_single
432 * Electrostatics interaction: Ewald
433 * VdW interaction: None
434 * Geometry: Particle-Particle
435 * Calculate force/pot: Force
438 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_256_single
439 (t_nblist * gmx_restrict nlist,
440 rvec * gmx_restrict xx,
441 rvec * gmx_restrict ff,
442 t_forcerec * gmx_restrict fr,
443 t_mdatoms * gmx_restrict mdatoms,
444 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
445 t_nrnb * gmx_restrict nrnb)
447 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
448 * just 0 for non-waters.
449 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
450 * jnr indices corresponding to data put in the four positions in the SIMD register.
452 int i_shift_offset,i_coord_offset,outeriter,inneriter;
453 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
454 int jnrA,jnrB,jnrC,jnrD;
455 int jnrE,jnrF,jnrG,jnrH;
456 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
457 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
458 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
459 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
460 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
462 real *shiftvec,*fshift,*x,*f;
463 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
465 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
466 real * vdwioffsetptr0;
467 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
468 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
469 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
470 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
471 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
474 __m128i ewitab_lo,ewitab_hi;
475 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
476 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
478 __m256 dummy_mask,cutoff_mask;
479 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
480 __m256 one = _mm256_set1_ps(1.0);
481 __m256 two = _mm256_set1_ps(2.0);
487 jindex = nlist->jindex;
489 shiftidx = nlist->shift;
491 shiftvec = fr->shift_vec[0];
492 fshift = fr->fshift[0];
493 facel = _mm256_set1_ps(fr->epsfac);
494 charge = mdatoms->chargeA;
496 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
497 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
498 beta2 = _mm256_mul_ps(beta,beta);
499 beta3 = _mm256_mul_ps(beta,beta2);
501 ewtab = fr->ic->tabq_coul_F;
502 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
503 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
505 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
506 rcutoff_scalar = fr->rcoulomb;
507 rcutoff = _mm256_set1_ps(rcutoff_scalar);
508 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
510 /* Avoid stupid compiler warnings */
511 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
524 for(iidx=0;iidx<4*DIM;iidx++)
529 /* Start outer loop over neighborlists */
530 for(iidx=0; iidx<nri; iidx++)
532 /* Load shift vector for this list */
533 i_shift_offset = DIM*shiftidx[iidx];
535 /* Load limits for loop over neighbors */
536 j_index_start = jindex[iidx];
537 j_index_end = jindex[iidx+1];
539 /* Get outer coordinate index */
541 i_coord_offset = DIM*inr;
543 /* Load i particle coords and add shift vector */
544 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
546 fix0 = _mm256_setzero_ps();
547 fiy0 = _mm256_setzero_ps();
548 fiz0 = _mm256_setzero_ps();
550 /* Load parameters for i particles */
551 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
553 /* Start inner kernel loop */
554 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
557 /* Get j neighbor index, and coordinate index */
566 j_coord_offsetA = DIM*jnrA;
567 j_coord_offsetB = DIM*jnrB;
568 j_coord_offsetC = DIM*jnrC;
569 j_coord_offsetD = DIM*jnrD;
570 j_coord_offsetE = DIM*jnrE;
571 j_coord_offsetF = DIM*jnrF;
572 j_coord_offsetG = DIM*jnrG;
573 j_coord_offsetH = DIM*jnrH;
575 /* load j atom coordinates */
576 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
577 x+j_coord_offsetC,x+j_coord_offsetD,
578 x+j_coord_offsetE,x+j_coord_offsetF,
579 x+j_coord_offsetG,x+j_coord_offsetH,
582 /* Calculate displacement vector */
583 dx00 = _mm256_sub_ps(ix0,jx0);
584 dy00 = _mm256_sub_ps(iy0,jy0);
585 dz00 = _mm256_sub_ps(iz0,jz0);
587 /* Calculate squared distance and things based on it */
588 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
590 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
592 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
594 /* Load parameters for j particles */
595 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
596 charge+jnrC+0,charge+jnrD+0,
597 charge+jnrE+0,charge+jnrF+0,
598 charge+jnrG+0,charge+jnrH+0);
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
604 if (gmx_mm256_any_lt(rsq00,rcutoff2))
607 r00 = _mm256_mul_ps(rsq00,rinv00);
609 /* Compute parameters for interactions between i and j atoms */
610 qq00 = _mm256_mul_ps(iq0,jq0);
612 /* EWALD ELECTROSTATICS */
614 /* Analytical PME correction */
615 zeta2 = _mm256_mul_ps(beta2,rsq00);
616 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
617 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
618 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
619 felec = _mm256_mul_ps(qq00,felec);
621 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
625 fscal = _mm256_and_ps(fscal,cutoff_mask);
627 /* Calculate temporary vectorial force */
628 tx = _mm256_mul_ps(fscal,dx00);
629 ty = _mm256_mul_ps(fscal,dy00);
630 tz = _mm256_mul_ps(fscal,dz00);
632 /* Update vectorial force */
633 fix0 = _mm256_add_ps(fix0,tx);
634 fiy0 = _mm256_add_ps(fiy0,ty);
635 fiz0 = _mm256_add_ps(fiz0,tz);
637 fjptrA = f+j_coord_offsetA;
638 fjptrB = f+j_coord_offsetB;
639 fjptrC = f+j_coord_offsetC;
640 fjptrD = f+j_coord_offsetD;
641 fjptrE = f+j_coord_offsetE;
642 fjptrF = f+j_coord_offsetF;
643 fjptrG = f+j_coord_offsetG;
644 fjptrH = f+j_coord_offsetH;
645 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
649 /* Inner loop uses 59 flops */
655 /* Get j neighbor index, and coordinate index */
656 jnrlistA = jjnr[jidx];
657 jnrlistB = jjnr[jidx+1];
658 jnrlistC = jjnr[jidx+2];
659 jnrlistD = jjnr[jidx+3];
660 jnrlistE = jjnr[jidx+4];
661 jnrlistF = jjnr[jidx+5];
662 jnrlistG = jjnr[jidx+6];
663 jnrlistH = jjnr[jidx+7];
664 /* Sign of each element will be negative for non-real atoms.
665 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
666 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
668 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
669 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
671 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
672 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
673 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
674 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
675 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
676 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
677 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
678 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
679 j_coord_offsetA = DIM*jnrA;
680 j_coord_offsetB = DIM*jnrB;
681 j_coord_offsetC = DIM*jnrC;
682 j_coord_offsetD = DIM*jnrD;
683 j_coord_offsetE = DIM*jnrE;
684 j_coord_offsetF = DIM*jnrF;
685 j_coord_offsetG = DIM*jnrG;
686 j_coord_offsetH = DIM*jnrH;
688 /* load j atom coordinates */
689 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
690 x+j_coord_offsetC,x+j_coord_offsetD,
691 x+j_coord_offsetE,x+j_coord_offsetF,
692 x+j_coord_offsetG,x+j_coord_offsetH,
695 /* Calculate displacement vector */
696 dx00 = _mm256_sub_ps(ix0,jx0);
697 dy00 = _mm256_sub_ps(iy0,jy0);
698 dz00 = _mm256_sub_ps(iz0,jz0);
700 /* Calculate squared distance and things based on it */
701 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
703 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
705 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
707 /* Load parameters for j particles */
708 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
709 charge+jnrC+0,charge+jnrD+0,
710 charge+jnrE+0,charge+jnrF+0,
711 charge+jnrG+0,charge+jnrH+0);
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 if (gmx_mm256_any_lt(rsq00,rcutoff2))
720 r00 = _mm256_mul_ps(rsq00,rinv00);
721 r00 = _mm256_andnot_ps(dummy_mask,r00);
723 /* Compute parameters for interactions between i and j atoms */
724 qq00 = _mm256_mul_ps(iq0,jq0);
726 /* EWALD ELECTROSTATICS */
728 /* Analytical PME correction */
729 zeta2 = _mm256_mul_ps(beta2,rsq00);
730 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
731 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
732 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
733 felec = _mm256_mul_ps(qq00,felec);
735 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
739 fscal = _mm256_and_ps(fscal,cutoff_mask);
741 fscal = _mm256_andnot_ps(dummy_mask,fscal);
743 /* Calculate temporary vectorial force */
744 tx = _mm256_mul_ps(fscal,dx00);
745 ty = _mm256_mul_ps(fscal,dy00);
746 tz = _mm256_mul_ps(fscal,dz00);
748 /* Update vectorial force */
749 fix0 = _mm256_add_ps(fix0,tx);
750 fiy0 = _mm256_add_ps(fiy0,ty);
751 fiz0 = _mm256_add_ps(fiz0,tz);
753 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
754 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
755 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
756 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
757 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
758 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
759 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
760 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
761 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
765 /* Inner loop uses 60 flops */
768 /* End of innermost loop */
770 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
771 f+i_coord_offset,fshift+i_shift_offset);
773 /* Increment number of inner iterations */
774 inneriter += j_index_end - j_index_start;
776 /* Outer loop uses 7 flops */
779 /* Increment number of outer iterations */
782 /* Update outer/inner flops */
784 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*60);