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36 * Note: this file was generated by the GROMACS avx_128_fma_double 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_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_avx_128_fma_double
52 * Electrostatics interaction: None
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_avx_128_fma_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwjidx0A,vdwjidx0B;
83 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
84 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
90 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
91 __m128d dummy_mask,cutoff_mask;
92 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
93 __m128d one = _mm_set1_pd(1.0);
94 __m128d two = _mm_set1_pd(2.0);
100 jindex = nlist->jindex;
102 shiftidx = nlist->shift;
104 shiftvec = fr->shift_vec[0];
105 fshift = fr->fshift[0];
106 nvdwtype = fr->ntype;
108 vdwtype = mdatoms->typeA;
110 rcutoff_scalar = fr->rvdw;
111 rcutoff = _mm_set1_pd(rcutoff_scalar);
112 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
114 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
115 rvdw = _mm_set1_pd(fr->rvdw);
117 /* Avoid stupid compiler warnings */
125 /* Start outer loop over neighborlists */
126 for(iidx=0; iidx<nri; iidx++)
128 /* Load shift vector for this list */
129 i_shift_offset = DIM*shiftidx[iidx];
131 /* Load limits for loop over neighbors */
132 j_index_start = jindex[iidx];
133 j_index_end = jindex[iidx+1];
135 /* Get outer coordinate index */
137 i_coord_offset = DIM*inr;
139 /* Load i particle coords and add shift vector */
140 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
142 fix0 = _mm_setzero_pd();
143 fiy0 = _mm_setzero_pd();
144 fiz0 = _mm_setzero_pd();
146 /* Load parameters for i particles */
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 /* Reset potential sums */
150 vvdwsum = _mm_setzero_pd();
152 /* Start inner kernel loop */
153 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
156 /* Get j neighbor index, and coordinate index */
159 j_coord_offsetA = DIM*jnrA;
160 j_coord_offsetB = DIM*jnrB;
162 /* load j atom coordinates */
163 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
166 /* Calculate displacement vector */
167 dx00 = _mm_sub_pd(ix0,jx0);
168 dy00 = _mm_sub_pd(iy0,jy0);
169 dz00 = _mm_sub_pd(iz0,jz0);
171 /* Calculate squared distance and things based on it */
172 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
174 rinvsq00 = gmx_mm_inv_pd(rsq00);
176 /* Load parameters for j particles */
177 vdwjidx0A = 2*vdwtype[jnrA+0];
178 vdwjidx0B = 2*vdwtype[jnrB+0];
180 /**************************
181 * CALCULATE INTERACTIONS *
182 **************************/
184 if (gmx_mm_any_lt(rsq00,rcutoff2))
187 /* Compute parameters for interactions between i and j atoms */
188 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
189 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
191 /* LENNARD-JONES DISPERSION/REPULSION */
193 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
194 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
195 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
196 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
197 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
198 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
200 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
202 /* Update potential sum for this i atom from the interaction with this j atom. */
203 vvdw = _mm_and_pd(vvdw,cutoff_mask);
204 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
208 fscal = _mm_and_pd(fscal,cutoff_mask);
210 /* Update vectorial force */
211 fix0 = _mm_macc_pd(dx00,fscal,fix0);
212 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
213 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
215 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
216 _mm_mul_pd(dx00,fscal),
217 _mm_mul_pd(dy00,fscal),
218 _mm_mul_pd(dz00,fscal));
222 /* Inner loop uses 44 flops */
229 j_coord_offsetA = DIM*jnrA;
231 /* load j atom coordinates */
232 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
235 /* Calculate displacement vector */
236 dx00 = _mm_sub_pd(ix0,jx0);
237 dy00 = _mm_sub_pd(iy0,jy0);
238 dz00 = _mm_sub_pd(iz0,jz0);
240 /* Calculate squared distance and things based on it */
241 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
243 rinvsq00 = gmx_mm_inv_pd(rsq00);
245 /* Load parameters for j particles */
246 vdwjidx0A = 2*vdwtype[jnrA+0];
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
252 if (gmx_mm_any_lt(rsq00,rcutoff2))
255 /* Compute parameters for interactions between i and j atoms */
256 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
258 /* LENNARD-JONES DISPERSION/REPULSION */
260 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
261 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
262 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
263 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
264 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
265 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
267 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
269 /* Update potential sum for this i atom from the interaction with this j atom. */
270 vvdw = _mm_and_pd(vvdw,cutoff_mask);
271 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
272 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
276 fscal = _mm_and_pd(fscal,cutoff_mask);
278 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
280 /* Update vectorial force */
281 fix0 = _mm_macc_pd(dx00,fscal,fix0);
282 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
283 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
285 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
286 _mm_mul_pd(dx00,fscal),
287 _mm_mul_pd(dy00,fscal),
288 _mm_mul_pd(dz00,fscal));
292 /* Inner loop uses 44 flops */
295 /* End of innermost loop */
297 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
298 f+i_coord_offset,fshift+i_shift_offset);
301 /* Update potential energies */
302 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
304 /* Increment number of inner iterations */
305 inneriter += j_index_end - j_index_start;
307 /* Outer loop uses 7 flops */
310 /* Increment number of outer iterations */
313 /* Update outer/inner flops */
315 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*44);
318 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_double
319 * Electrostatics interaction: None
320 * VdW interaction: LennardJones
321 * Geometry: Particle-Particle
322 * Calculate force/pot: Force
325 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_double
326 (t_nblist * gmx_restrict nlist,
327 rvec * gmx_restrict xx,
328 rvec * gmx_restrict ff,
329 t_forcerec * gmx_restrict fr,
330 t_mdatoms * gmx_restrict mdatoms,
331 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
332 t_nrnb * gmx_restrict nrnb)
334 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
335 * just 0 for non-waters.
336 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
337 * jnr indices corresponding to data put in the four positions in the SIMD register.
339 int i_shift_offset,i_coord_offset,outeriter,inneriter;
340 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
342 int j_coord_offsetA,j_coord_offsetB;
343 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
345 real *shiftvec,*fshift,*x,*f;
346 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
348 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
349 int vdwjidx0A,vdwjidx0B;
350 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
351 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
353 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
356 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
357 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
358 __m128d dummy_mask,cutoff_mask;
359 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
360 __m128d one = _mm_set1_pd(1.0);
361 __m128d two = _mm_set1_pd(2.0);
367 jindex = nlist->jindex;
369 shiftidx = nlist->shift;
371 shiftvec = fr->shift_vec[0];
372 fshift = fr->fshift[0];
373 nvdwtype = fr->ntype;
375 vdwtype = mdatoms->typeA;
377 rcutoff_scalar = fr->rvdw;
378 rcutoff = _mm_set1_pd(rcutoff_scalar);
379 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
381 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
382 rvdw = _mm_set1_pd(fr->rvdw);
384 /* Avoid stupid compiler warnings */
392 /* Start outer loop over neighborlists */
393 for(iidx=0; iidx<nri; iidx++)
395 /* Load shift vector for this list */
396 i_shift_offset = DIM*shiftidx[iidx];
398 /* Load limits for loop over neighbors */
399 j_index_start = jindex[iidx];
400 j_index_end = jindex[iidx+1];
402 /* Get outer coordinate index */
404 i_coord_offset = DIM*inr;
406 /* Load i particle coords and add shift vector */
407 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
409 fix0 = _mm_setzero_pd();
410 fiy0 = _mm_setzero_pd();
411 fiz0 = _mm_setzero_pd();
413 /* Load parameters for i particles */
414 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
416 /* Start inner kernel loop */
417 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
420 /* Get j neighbor index, and coordinate index */
423 j_coord_offsetA = DIM*jnrA;
424 j_coord_offsetB = DIM*jnrB;
426 /* load j atom coordinates */
427 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
430 /* Calculate displacement vector */
431 dx00 = _mm_sub_pd(ix0,jx0);
432 dy00 = _mm_sub_pd(iy0,jy0);
433 dz00 = _mm_sub_pd(iz0,jz0);
435 /* Calculate squared distance and things based on it */
436 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
438 rinvsq00 = gmx_mm_inv_pd(rsq00);
440 /* Load parameters for j particles */
441 vdwjidx0A = 2*vdwtype[jnrA+0];
442 vdwjidx0B = 2*vdwtype[jnrB+0];
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 if (gmx_mm_any_lt(rsq00,rcutoff2))
451 /* Compute parameters for interactions between i and j atoms */
452 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
453 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
455 /* LENNARD-JONES DISPERSION/REPULSION */
457 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
458 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
460 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
464 fscal = _mm_and_pd(fscal,cutoff_mask);
466 /* Update vectorial force */
467 fix0 = _mm_macc_pd(dx00,fscal,fix0);
468 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
469 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
471 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
472 _mm_mul_pd(dx00,fscal),
473 _mm_mul_pd(dy00,fscal),
474 _mm_mul_pd(dz00,fscal));
478 /* Inner loop uses 33 flops */
485 j_coord_offsetA = DIM*jnrA;
487 /* load j atom coordinates */
488 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
491 /* Calculate displacement vector */
492 dx00 = _mm_sub_pd(ix0,jx0);
493 dy00 = _mm_sub_pd(iy0,jy0);
494 dz00 = _mm_sub_pd(iz0,jz0);
496 /* Calculate squared distance and things based on it */
497 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
499 rinvsq00 = gmx_mm_inv_pd(rsq00);
501 /* Load parameters for j particles */
502 vdwjidx0A = 2*vdwtype[jnrA+0];
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
508 if (gmx_mm_any_lt(rsq00,rcutoff2))
511 /* Compute parameters for interactions between i and j atoms */
512 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
514 /* LENNARD-JONES DISPERSION/REPULSION */
516 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
517 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
519 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
523 fscal = _mm_and_pd(fscal,cutoff_mask);
525 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
527 /* Update vectorial force */
528 fix0 = _mm_macc_pd(dx00,fscal,fix0);
529 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
530 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
532 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
533 _mm_mul_pd(dx00,fscal),
534 _mm_mul_pd(dy00,fscal),
535 _mm_mul_pd(dz00,fscal));
539 /* Inner loop uses 33 flops */
542 /* End of innermost loop */
544 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
545 f+i_coord_offset,fshift+i_shift_offset);
547 /* Increment number of inner iterations */
548 inneriter += j_index_end - j_index_start;
550 /* Outer loop uses 6 flops */
553 /* Increment number of outer iterations */
556 /* Update outer/inner flops */
558 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*33);