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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_avx_128_fma_double
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_128_fma_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
92 __m128d dummy_mask,cutoff_mask;
93 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
94 __m128d one = _mm_set1_pd(1.0);
95 __m128d two = _mm_set1_pd(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_pd(fr->epsfac);
108 charge = mdatoms->chargeA;
110 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
111 ewtab = fr->ic->tabq_coul_FDV0;
112 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
113 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
115 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
116 rcutoff_scalar = fr->rcoulomb;
117 rcutoff = _mm_set1_pd(rcutoff_scalar);
118 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
120 /* Avoid stupid compiler warnings */
128 /* Start outer loop over neighborlists */
129 for(iidx=0; iidx<nri; iidx++)
131 /* Load shift vector for this list */
132 i_shift_offset = DIM*shiftidx[iidx];
134 /* Load limits for loop over neighbors */
135 j_index_start = jindex[iidx];
136 j_index_end = jindex[iidx+1];
138 /* Get outer coordinate index */
140 i_coord_offset = DIM*inr;
142 /* Load i particle coords and add shift vector */
143 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
145 fix0 = _mm_setzero_pd();
146 fiy0 = _mm_setzero_pd();
147 fiz0 = _mm_setzero_pd();
149 /* Load parameters for i particles */
150 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
152 /* Reset potential sums */
153 velecsum = _mm_setzero_pd();
155 /* Start inner kernel loop */
156 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
159 /* Get j neighbor index, and coordinate index */
162 j_coord_offsetA = DIM*jnrA;
163 j_coord_offsetB = DIM*jnrB;
165 /* load j atom coordinates */
166 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
169 /* Calculate displacement vector */
170 dx00 = _mm_sub_pd(ix0,jx0);
171 dy00 = _mm_sub_pd(iy0,jy0);
172 dz00 = _mm_sub_pd(iz0,jz0);
174 /* Calculate squared distance and things based on it */
175 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
177 rinv00 = gmx_mm_invsqrt_pd(rsq00);
179 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
181 /* Load parameters for j particles */
182 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
184 /**************************
185 * CALCULATE INTERACTIONS *
186 **************************/
188 if (gmx_mm_any_lt(rsq00,rcutoff2))
191 r00 = _mm_mul_pd(rsq00,rinv00);
193 /* Compute parameters for interactions between i and j atoms */
194 qq00 = _mm_mul_pd(iq0,jq0);
196 /* EWALD ELECTROSTATICS */
198 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
199 ewrt = _mm_mul_pd(r00,ewtabscale);
200 ewitab = _mm_cvttpd_epi32(ewrt);
202 eweps = _mm_frcz_pd(ewrt);
204 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
206 twoeweps = _mm_add_pd(eweps,eweps);
207 ewitab = _mm_slli_epi32(ewitab,2);
208 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
209 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
210 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
211 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
212 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
213 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
214 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
215 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
216 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
217 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
219 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
221 /* Update potential sum for this i atom from the interaction with this j atom. */
222 velec = _mm_and_pd(velec,cutoff_mask);
223 velecsum = _mm_add_pd(velecsum,velec);
227 fscal = _mm_and_pd(fscal,cutoff_mask);
229 /* Update vectorial force */
230 fix0 = _mm_macc_pd(dx00,fscal,fix0);
231 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
232 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
234 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
235 _mm_mul_pd(dx00,fscal),
236 _mm_mul_pd(dy00,fscal),
237 _mm_mul_pd(dz00,fscal));
241 /* Inner loop uses 49 flops */
248 j_coord_offsetA = DIM*jnrA;
250 /* load j atom coordinates */
251 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
254 /* Calculate displacement vector */
255 dx00 = _mm_sub_pd(ix0,jx0);
256 dy00 = _mm_sub_pd(iy0,jy0);
257 dz00 = _mm_sub_pd(iz0,jz0);
259 /* Calculate squared distance and things based on it */
260 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
262 rinv00 = gmx_mm_invsqrt_pd(rsq00);
264 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
266 /* Load parameters for j particles */
267 jq0 = _mm_load_sd(charge+jnrA+0);
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 if (gmx_mm_any_lt(rsq00,rcutoff2))
276 r00 = _mm_mul_pd(rsq00,rinv00);
278 /* Compute parameters for interactions between i and j atoms */
279 qq00 = _mm_mul_pd(iq0,jq0);
281 /* EWALD ELECTROSTATICS */
283 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
284 ewrt = _mm_mul_pd(r00,ewtabscale);
285 ewitab = _mm_cvttpd_epi32(ewrt);
287 eweps = _mm_frcz_pd(ewrt);
289 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
291 twoeweps = _mm_add_pd(eweps,eweps);
292 ewitab = _mm_slli_epi32(ewitab,2);
293 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
294 ewtabD = _mm_setzero_pd();
295 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
296 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
297 ewtabFn = _mm_setzero_pd();
298 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
299 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
300 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
301 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
302 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
304 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velec = _mm_and_pd(velec,cutoff_mask);
308 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
309 velecsum = _mm_add_pd(velecsum,velec);
313 fscal = _mm_and_pd(fscal,cutoff_mask);
315 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
317 /* Update vectorial force */
318 fix0 = _mm_macc_pd(dx00,fscal,fix0);
319 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
320 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
322 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
323 _mm_mul_pd(dx00,fscal),
324 _mm_mul_pd(dy00,fscal),
325 _mm_mul_pd(dz00,fscal));
329 /* Inner loop uses 49 flops */
332 /* End of innermost loop */
334 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
335 f+i_coord_offset,fshift+i_shift_offset);
338 /* Update potential energies */
339 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
341 /* Increment number of inner iterations */
342 inneriter += j_index_end - j_index_start;
344 /* Outer loop uses 8 flops */
347 /* Increment number of outer iterations */
350 /* Update outer/inner flops */
352 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*49);
355 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_128_fma_double
356 * Electrostatics interaction: Ewald
357 * VdW interaction: None
358 * Geometry: Particle-Particle
359 * Calculate force/pot: Force
362 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_avx_128_fma_double
363 (t_nblist * gmx_restrict nlist,
364 rvec * gmx_restrict xx,
365 rvec * gmx_restrict ff,
366 t_forcerec * gmx_restrict fr,
367 t_mdatoms * gmx_restrict mdatoms,
368 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
369 t_nrnb * gmx_restrict nrnb)
371 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
372 * just 0 for non-waters.
373 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
374 * jnr indices corresponding to data put in the four positions in the SIMD register.
376 int i_shift_offset,i_coord_offset,outeriter,inneriter;
377 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
379 int j_coord_offsetA,j_coord_offsetB;
380 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
382 real *shiftvec,*fshift,*x,*f;
383 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
385 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
386 int vdwjidx0A,vdwjidx0B;
387 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
388 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
389 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
392 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
394 __m128d dummy_mask,cutoff_mask;
395 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
396 __m128d one = _mm_set1_pd(1.0);
397 __m128d two = _mm_set1_pd(2.0);
403 jindex = nlist->jindex;
405 shiftidx = nlist->shift;
407 shiftvec = fr->shift_vec[0];
408 fshift = fr->fshift[0];
409 facel = _mm_set1_pd(fr->epsfac);
410 charge = mdatoms->chargeA;
412 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
413 ewtab = fr->ic->tabq_coul_F;
414 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
415 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
417 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
418 rcutoff_scalar = fr->rcoulomb;
419 rcutoff = _mm_set1_pd(rcutoff_scalar);
420 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
422 /* Avoid stupid compiler warnings */
430 /* Start outer loop over neighborlists */
431 for(iidx=0; iidx<nri; iidx++)
433 /* Load shift vector for this list */
434 i_shift_offset = DIM*shiftidx[iidx];
436 /* Load limits for loop over neighbors */
437 j_index_start = jindex[iidx];
438 j_index_end = jindex[iidx+1];
440 /* Get outer coordinate index */
442 i_coord_offset = DIM*inr;
444 /* Load i particle coords and add shift vector */
445 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
447 fix0 = _mm_setzero_pd();
448 fiy0 = _mm_setzero_pd();
449 fiz0 = _mm_setzero_pd();
451 /* Load parameters for i particles */
452 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
454 /* Start inner kernel loop */
455 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
458 /* Get j neighbor index, and coordinate index */
461 j_coord_offsetA = DIM*jnrA;
462 j_coord_offsetB = DIM*jnrB;
464 /* load j atom coordinates */
465 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
468 /* Calculate displacement vector */
469 dx00 = _mm_sub_pd(ix0,jx0);
470 dy00 = _mm_sub_pd(iy0,jy0);
471 dz00 = _mm_sub_pd(iz0,jz0);
473 /* Calculate squared distance and things based on it */
474 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
476 rinv00 = gmx_mm_invsqrt_pd(rsq00);
478 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
480 /* Load parameters for j particles */
481 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 if (gmx_mm_any_lt(rsq00,rcutoff2))
490 r00 = _mm_mul_pd(rsq00,rinv00);
492 /* Compute parameters for interactions between i and j atoms */
493 qq00 = _mm_mul_pd(iq0,jq0);
495 /* EWALD ELECTROSTATICS */
497 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
498 ewrt = _mm_mul_pd(r00,ewtabscale);
499 ewitab = _mm_cvttpd_epi32(ewrt);
501 eweps = _mm_frcz_pd(ewrt);
503 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
505 twoeweps = _mm_add_pd(eweps,eweps);
506 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
508 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
509 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
511 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
515 fscal = _mm_and_pd(fscal,cutoff_mask);
517 /* Update vectorial force */
518 fix0 = _mm_macc_pd(dx00,fscal,fix0);
519 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
520 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
522 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
523 _mm_mul_pd(dx00,fscal),
524 _mm_mul_pd(dy00,fscal),
525 _mm_mul_pd(dz00,fscal));
529 /* Inner loop uses 42 flops */
536 j_coord_offsetA = DIM*jnrA;
538 /* load j atom coordinates */
539 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
542 /* Calculate displacement vector */
543 dx00 = _mm_sub_pd(ix0,jx0);
544 dy00 = _mm_sub_pd(iy0,jy0);
545 dz00 = _mm_sub_pd(iz0,jz0);
547 /* Calculate squared distance and things based on it */
548 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
550 rinv00 = gmx_mm_invsqrt_pd(rsq00);
552 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
554 /* Load parameters for j particles */
555 jq0 = _mm_load_sd(charge+jnrA+0);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 if (gmx_mm_any_lt(rsq00,rcutoff2))
564 r00 = _mm_mul_pd(rsq00,rinv00);
566 /* Compute parameters for interactions between i and j atoms */
567 qq00 = _mm_mul_pd(iq0,jq0);
569 /* EWALD ELECTROSTATICS */
571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
572 ewrt = _mm_mul_pd(r00,ewtabscale);
573 ewitab = _mm_cvttpd_epi32(ewrt);
575 eweps = _mm_frcz_pd(ewrt);
577 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
579 twoeweps = _mm_add_pd(eweps,eweps);
580 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
581 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
582 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
584 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
588 fscal = _mm_and_pd(fscal,cutoff_mask);
590 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
592 /* Update vectorial force */
593 fix0 = _mm_macc_pd(dx00,fscal,fix0);
594 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
595 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
597 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
598 _mm_mul_pd(dx00,fscal),
599 _mm_mul_pd(dy00,fscal),
600 _mm_mul_pd(dz00,fscal));
604 /* Inner loop uses 42 flops */
607 /* End of innermost loop */
609 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
610 f+i_coord_offset,fshift+i_shift_offset);
612 /* Increment number of inner iterations */
613 inneriter += j_index_end - j_index_start;
615 /* Outer loop uses 7 flops */
618 /* Increment number of outer iterations */
621 /* Update outer/inner flops */
623 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*42);