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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 "types/simple.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_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm_set1_pd(fr->ic->k_rf);
113 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
114 crf = _mm_set1_pd(fr->ic->c_rf);
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
120 rcutoff_scalar = fr->rcoulomb;
121 rcutoff = _mm_set1_pd(rcutoff_scalar);
122 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
124 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
125 rvdw = _mm_set1_pd(fr->rvdw);
127 /* Avoid stupid compiler warnings */
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
152 fix0 = _mm_setzero_pd();
153 fiy0 = _mm_setzero_pd();
154 fiz0 = _mm_setzero_pd();
156 /* Load parameters for i particles */
157 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
158 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
160 /* Reset potential sums */
161 velecsum = _mm_setzero_pd();
162 vvdwsum = _mm_setzero_pd();
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
168 /* Get j neighbor index, and coordinate index */
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
174 /* load j atom coordinates */
175 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
178 /* Calculate displacement vector */
179 dx00 = _mm_sub_pd(ix0,jx0);
180 dy00 = _mm_sub_pd(iy0,jy0);
181 dz00 = _mm_sub_pd(iz0,jz0);
183 /* Calculate squared distance and things based on it */
184 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
186 rinv00 = gmx_mm_invsqrt_pd(rsq00);
188 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
190 /* Load parameters for j particles */
191 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
192 vdwjidx0A = 2*vdwtype[jnrA+0];
193 vdwjidx0B = 2*vdwtype[jnrB+0];
195 /**************************
196 * CALCULATE INTERACTIONS *
197 **************************/
199 if (gmx_mm_any_lt(rsq00,rcutoff2))
202 /* Compute parameters for interactions between i and j atoms */
203 qq00 = _mm_mul_pd(iq0,jq0);
204 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
205 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
207 /* REACTION-FIELD ELECTROSTATICS */
208 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
209 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
211 /* LENNARD-JONES DISPERSION/REPULSION */
213 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
214 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
215 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
216 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
217 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
218 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
220 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
222 /* Update potential sum for this i atom from the interaction with this j atom. */
223 velec = _mm_and_pd(velec,cutoff_mask);
224 velecsum = _mm_add_pd(velecsum,velec);
225 vvdw = _mm_and_pd(vvdw,cutoff_mask);
226 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
228 fscal = _mm_add_pd(felec,fvdw);
230 fscal = _mm_and_pd(fscal,cutoff_mask);
232 /* Update vectorial force */
233 fix0 = _mm_macc_pd(dx00,fscal,fix0);
234 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
235 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
237 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
238 _mm_mul_pd(dx00,fscal),
239 _mm_mul_pd(dy00,fscal),
240 _mm_mul_pd(dz00,fscal));
244 /* Inner loop uses 57 flops */
251 j_coord_offsetA = DIM*jnrA;
253 /* load j atom coordinates */
254 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
257 /* Calculate displacement vector */
258 dx00 = _mm_sub_pd(ix0,jx0);
259 dy00 = _mm_sub_pd(iy0,jy0);
260 dz00 = _mm_sub_pd(iz0,jz0);
262 /* Calculate squared distance and things based on it */
263 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
265 rinv00 = gmx_mm_invsqrt_pd(rsq00);
267 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
269 /* Load parameters for j particles */
270 jq0 = _mm_load_sd(charge+jnrA+0);
271 vdwjidx0A = 2*vdwtype[jnrA+0];
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
277 if (gmx_mm_any_lt(rsq00,rcutoff2))
280 /* Compute parameters for interactions between i and j atoms */
281 qq00 = _mm_mul_pd(iq0,jq0);
282 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
284 /* REACTION-FIELD ELECTROSTATICS */
285 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
286 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
288 /* LENNARD-JONES DISPERSION/REPULSION */
290 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
291 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
292 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
293 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
294 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
295 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
297 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velec = _mm_and_pd(velec,cutoff_mask);
301 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
302 velecsum = _mm_add_pd(velecsum,velec);
303 vvdw = _mm_and_pd(vvdw,cutoff_mask);
304 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
305 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
307 fscal = _mm_add_pd(felec,fvdw);
309 fscal = _mm_and_pd(fscal,cutoff_mask);
311 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
313 /* Update vectorial force */
314 fix0 = _mm_macc_pd(dx00,fscal,fix0);
315 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
316 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
318 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
319 _mm_mul_pd(dx00,fscal),
320 _mm_mul_pd(dy00,fscal),
321 _mm_mul_pd(dz00,fscal));
325 /* Inner loop uses 57 flops */
328 /* End of innermost loop */
330 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
331 f+i_coord_offset,fshift+i_shift_offset);
334 /* Update potential energies */
335 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
336 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
338 /* Increment number of inner iterations */
339 inneriter += j_index_end - j_index_start;
341 /* Outer loop uses 9 flops */
344 /* Increment number of outer iterations */
347 /* Update outer/inner flops */
349 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57);
352 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_128_fma_double
353 * Electrostatics interaction: ReactionField
354 * VdW interaction: LennardJones
355 * Geometry: Particle-Particle
356 * Calculate force/pot: Force
359 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_128_fma_double
360 (t_nblist * gmx_restrict nlist,
361 rvec * gmx_restrict xx,
362 rvec * gmx_restrict ff,
363 t_forcerec * gmx_restrict fr,
364 t_mdatoms * gmx_restrict mdatoms,
365 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
366 t_nrnb * gmx_restrict nrnb)
368 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
369 * just 0 for non-waters.
370 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
371 * jnr indices corresponding to data put in the four positions in the SIMD register.
373 int i_shift_offset,i_coord_offset,outeriter,inneriter;
374 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
376 int j_coord_offsetA,j_coord_offsetB;
377 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
379 real *shiftvec,*fshift,*x,*f;
380 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
382 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
383 int vdwjidx0A,vdwjidx0B;
384 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
385 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
386 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
389 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
392 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
393 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
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;
411 krf = _mm_set1_pd(fr->ic->k_rf);
412 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
413 crf = _mm_set1_pd(fr->ic->c_rf);
414 nvdwtype = fr->ntype;
416 vdwtype = mdatoms->typeA;
418 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
419 rcutoff_scalar = fr->rcoulomb;
420 rcutoff = _mm_set1_pd(rcutoff_scalar);
421 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
423 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
424 rvdw = _mm_set1_pd(fr->rvdw);
426 /* Avoid stupid compiler warnings */
434 /* Start outer loop over neighborlists */
435 for(iidx=0; iidx<nri; iidx++)
437 /* Load shift vector for this list */
438 i_shift_offset = DIM*shiftidx[iidx];
440 /* Load limits for loop over neighbors */
441 j_index_start = jindex[iidx];
442 j_index_end = jindex[iidx+1];
444 /* Get outer coordinate index */
446 i_coord_offset = DIM*inr;
448 /* Load i particle coords and add shift vector */
449 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
451 fix0 = _mm_setzero_pd();
452 fiy0 = _mm_setzero_pd();
453 fiz0 = _mm_setzero_pd();
455 /* Load parameters for i particles */
456 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
457 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
459 /* Start inner kernel loop */
460 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
463 /* Get j neighbor index, and coordinate index */
466 j_coord_offsetA = DIM*jnrA;
467 j_coord_offsetB = DIM*jnrB;
469 /* load j atom coordinates */
470 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
473 /* Calculate displacement vector */
474 dx00 = _mm_sub_pd(ix0,jx0);
475 dy00 = _mm_sub_pd(iy0,jy0);
476 dz00 = _mm_sub_pd(iz0,jz0);
478 /* Calculate squared distance and things based on it */
479 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
481 rinv00 = gmx_mm_invsqrt_pd(rsq00);
483 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
485 /* Load parameters for j particles */
486 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
487 vdwjidx0A = 2*vdwtype[jnrA+0];
488 vdwjidx0B = 2*vdwtype[jnrB+0];
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 if (gmx_mm_any_lt(rsq00,rcutoff2))
497 /* Compute parameters for interactions between i and j atoms */
498 qq00 = _mm_mul_pd(iq0,jq0);
499 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
500 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
502 /* REACTION-FIELD ELECTROSTATICS */
503 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
505 /* LENNARD-JONES DISPERSION/REPULSION */
507 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
508 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
510 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
512 fscal = _mm_add_pd(felec,fvdw);
514 fscal = _mm_and_pd(fscal,cutoff_mask);
516 /* Update vectorial force */
517 fix0 = _mm_macc_pd(dx00,fscal,fix0);
518 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
519 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
521 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
522 _mm_mul_pd(dx00,fscal),
523 _mm_mul_pd(dy00,fscal),
524 _mm_mul_pd(dz00,fscal));
528 /* Inner loop uses 40 flops */
535 j_coord_offsetA = DIM*jnrA;
537 /* load j atom coordinates */
538 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
541 /* Calculate displacement vector */
542 dx00 = _mm_sub_pd(ix0,jx0);
543 dy00 = _mm_sub_pd(iy0,jy0);
544 dz00 = _mm_sub_pd(iz0,jz0);
546 /* Calculate squared distance and things based on it */
547 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
549 rinv00 = gmx_mm_invsqrt_pd(rsq00);
551 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
553 /* Load parameters for j particles */
554 jq0 = _mm_load_sd(charge+jnrA+0);
555 vdwjidx0A = 2*vdwtype[jnrA+0];
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 if (gmx_mm_any_lt(rsq00,rcutoff2))
564 /* Compute parameters for interactions between i and j atoms */
565 qq00 = _mm_mul_pd(iq0,jq0);
566 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
568 /* REACTION-FIELD ELECTROSTATICS */
569 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
571 /* LENNARD-JONES DISPERSION/REPULSION */
573 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
574 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
576 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
578 fscal = _mm_add_pd(felec,fvdw);
580 fscal = _mm_and_pd(fscal,cutoff_mask);
582 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
584 /* Update vectorial force */
585 fix0 = _mm_macc_pd(dx00,fscal,fix0);
586 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
587 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
589 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
590 _mm_mul_pd(dx00,fscal),
591 _mm_mul_pd(dy00,fscal),
592 _mm_mul_pd(dz00,fscal));
596 /* Inner loop uses 40 flops */
599 /* End of innermost loop */
601 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
602 f+i_coord_offset,fshift+i_shift_offset);
604 /* Increment number of inner iterations */
605 inneriter += j_index_end - j_index_start;
607 /* Outer loop uses 7 flops */
610 /* Increment number of outer iterations */
613 /* Update outer/inner flops */
615 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*40);