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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_sse4_1_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_sse4_1_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,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);
201 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
202 ewitab = _mm_slli_epi32(ewitab,2);
203 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
204 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
205 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
206 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
207 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
208 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
209 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
210 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
211 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
212 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
214 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
216 /* Update potential sum for this i atom from the interaction with this j atom. */
217 velec = _mm_and_pd(velec,cutoff_mask);
218 velecsum = _mm_add_pd(velecsum,velec);
222 fscal = _mm_and_pd(fscal,cutoff_mask);
224 /* Calculate temporary vectorial force */
225 tx = _mm_mul_pd(fscal,dx00);
226 ty = _mm_mul_pd(fscal,dy00);
227 tz = _mm_mul_pd(fscal,dz00);
229 /* Update vectorial force */
230 fix0 = _mm_add_pd(fix0,tx);
231 fiy0 = _mm_add_pd(fiy0,ty);
232 fiz0 = _mm_add_pd(fiz0,tz);
234 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
238 /* Inner loop uses 46 flops */
245 j_coord_offsetA = DIM*jnrA;
247 /* load j atom coordinates */
248 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
251 /* Calculate displacement vector */
252 dx00 = _mm_sub_pd(ix0,jx0);
253 dy00 = _mm_sub_pd(iy0,jy0);
254 dz00 = _mm_sub_pd(iz0,jz0);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
259 rinv00 = gmx_mm_invsqrt_pd(rsq00);
261 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
263 /* Load parameters for j particles */
264 jq0 = _mm_load_sd(charge+jnrA+0);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 if (gmx_mm_any_lt(rsq00,rcutoff2))
273 r00 = _mm_mul_pd(rsq00,rinv00);
275 /* Compute parameters for interactions between i and j atoms */
276 qq00 = _mm_mul_pd(iq0,jq0);
278 /* EWALD ELECTROSTATICS */
280 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
281 ewrt = _mm_mul_pd(r00,ewtabscale);
282 ewitab = _mm_cvttpd_epi32(ewrt);
283 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
284 ewitab = _mm_slli_epi32(ewitab,2);
285 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
286 ewtabD = _mm_setzero_pd();
287 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
288 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
289 ewtabFn = _mm_setzero_pd();
290 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
291 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
292 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
293 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
294 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
296 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velec = _mm_and_pd(velec,cutoff_mask);
300 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
301 velecsum = _mm_add_pd(velecsum,velec);
305 fscal = _mm_and_pd(fscal,cutoff_mask);
307 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
309 /* Calculate temporary vectorial force */
310 tx = _mm_mul_pd(fscal,dx00);
311 ty = _mm_mul_pd(fscal,dy00);
312 tz = _mm_mul_pd(fscal,dz00);
314 /* Update vectorial force */
315 fix0 = _mm_add_pd(fix0,tx);
316 fiy0 = _mm_add_pd(fiy0,ty);
317 fiz0 = _mm_add_pd(fiz0,tz);
319 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
323 /* Inner loop uses 46 flops */
326 /* End of innermost loop */
328 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
329 f+i_coord_offset,fshift+i_shift_offset);
332 /* Update potential energies */
333 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
335 /* Increment number of inner iterations */
336 inneriter += j_index_end - j_index_start;
338 /* Outer loop uses 8 flops */
341 /* Increment number of outer iterations */
344 /* Update outer/inner flops */
346 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*46);
349 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse4_1_double
350 * Electrostatics interaction: Ewald
351 * VdW interaction: None
352 * Geometry: Particle-Particle
353 * Calculate force/pot: Force
356 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse4_1_double
357 (t_nblist * gmx_restrict nlist,
358 rvec * gmx_restrict xx,
359 rvec * gmx_restrict ff,
360 t_forcerec * gmx_restrict fr,
361 t_mdatoms * gmx_restrict mdatoms,
362 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
363 t_nrnb * gmx_restrict nrnb)
365 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
366 * just 0 for non-waters.
367 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
368 * jnr indices corresponding to data put in the four positions in the SIMD register.
370 int i_shift_offset,i_coord_offset,outeriter,inneriter;
371 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
373 int j_coord_offsetA,j_coord_offsetB;
374 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
376 real *shiftvec,*fshift,*x,*f;
377 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
379 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
380 int vdwjidx0A,vdwjidx0B;
381 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
382 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
383 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
386 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
388 __m128d dummy_mask,cutoff_mask;
389 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
390 __m128d one = _mm_set1_pd(1.0);
391 __m128d two = _mm_set1_pd(2.0);
397 jindex = nlist->jindex;
399 shiftidx = nlist->shift;
401 shiftvec = fr->shift_vec[0];
402 fshift = fr->fshift[0];
403 facel = _mm_set1_pd(fr->epsfac);
404 charge = mdatoms->chargeA;
406 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
407 ewtab = fr->ic->tabq_coul_F;
408 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
409 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
411 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
412 rcutoff_scalar = fr->rcoulomb;
413 rcutoff = _mm_set1_pd(rcutoff_scalar);
414 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
416 /* Avoid stupid compiler warnings */
424 /* Start outer loop over neighborlists */
425 for(iidx=0; iidx<nri; iidx++)
427 /* Load shift vector for this list */
428 i_shift_offset = DIM*shiftidx[iidx];
430 /* Load limits for loop over neighbors */
431 j_index_start = jindex[iidx];
432 j_index_end = jindex[iidx+1];
434 /* Get outer coordinate index */
436 i_coord_offset = DIM*inr;
438 /* Load i particle coords and add shift vector */
439 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
441 fix0 = _mm_setzero_pd();
442 fiy0 = _mm_setzero_pd();
443 fiz0 = _mm_setzero_pd();
445 /* Load parameters for i particles */
446 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
448 /* Start inner kernel loop */
449 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
452 /* Get j neighbor index, and coordinate index */
455 j_coord_offsetA = DIM*jnrA;
456 j_coord_offsetB = DIM*jnrB;
458 /* load j atom coordinates */
459 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
462 /* Calculate displacement vector */
463 dx00 = _mm_sub_pd(ix0,jx0);
464 dy00 = _mm_sub_pd(iy0,jy0);
465 dz00 = _mm_sub_pd(iz0,jz0);
467 /* Calculate squared distance and things based on it */
468 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
470 rinv00 = gmx_mm_invsqrt_pd(rsq00);
472 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
474 /* Load parameters for j particles */
475 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 if (gmx_mm_any_lt(rsq00,rcutoff2))
484 r00 = _mm_mul_pd(rsq00,rinv00);
486 /* Compute parameters for interactions between i and j atoms */
487 qq00 = _mm_mul_pd(iq0,jq0);
489 /* EWALD ELECTROSTATICS */
491 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
492 ewrt = _mm_mul_pd(r00,ewtabscale);
493 ewitab = _mm_cvttpd_epi32(ewrt);
494 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
495 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
497 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
498 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
500 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
504 fscal = _mm_and_pd(fscal,cutoff_mask);
506 /* Calculate temporary vectorial force */
507 tx = _mm_mul_pd(fscal,dx00);
508 ty = _mm_mul_pd(fscal,dy00);
509 tz = _mm_mul_pd(fscal,dz00);
511 /* Update vectorial force */
512 fix0 = _mm_add_pd(fix0,tx);
513 fiy0 = _mm_add_pd(fiy0,ty);
514 fiz0 = _mm_add_pd(fiz0,tz);
516 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
520 /* Inner loop uses 39 flops */
527 j_coord_offsetA = DIM*jnrA;
529 /* load j atom coordinates */
530 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
533 /* Calculate displacement vector */
534 dx00 = _mm_sub_pd(ix0,jx0);
535 dy00 = _mm_sub_pd(iy0,jy0);
536 dz00 = _mm_sub_pd(iz0,jz0);
538 /* Calculate squared distance and things based on it */
539 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
541 rinv00 = gmx_mm_invsqrt_pd(rsq00);
543 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
545 /* Load parameters for j particles */
546 jq0 = _mm_load_sd(charge+jnrA+0);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_mm_any_lt(rsq00,rcutoff2))
555 r00 = _mm_mul_pd(rsq00,rinv00);
557 /* Compute parameters for interactions between i and j atoms */
558 qq00 = _mm_mul_pd(iq0,jq0);
560 /* EWALD ELECTROSTATICS */
562 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
563 ewrt = _mm_mul_pd(r00,ewtabscale);
564 ewitab = _mm_cvttpd_epi32(ewrt);
565 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
566 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
567 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
568 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
570 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
574 fscal = _mm_and_pd(fscal,cutoff_mask);
576 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
578 /* Calculate temporary vectorial force */
579 tx = _mm_mul_pd(fscal,dx00);
580 ty = _mm_mul_pd(fscal,dy00);
581 tz = _mm_mul_pd(fscal,dz00);
583 /* Update vectorial force */
584 fix0 = _mm_add_pd(fix0,tx);
585 fiy0 = _mm_add_pd(fiy0,ty);
586 fiz0 = _mm_add_pd(fiz0,tz);
588 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
592 /* Inner loop uses 39 flops */
595 /* End of innermost loop */
597 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
598 f+i_coord_offset,fshift+i_shift_offset);
600 /* Increment number of inner iterations */
601 inneriter += j_index_end - j_index_start;
603 /* Outer loop uses 7 flops */
606 /* Increment number of outer iterations */
609 /* Update outer/inner flops */
611 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*39);