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36 * Note: this file was generated by the GROMACS avx_128_fma_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_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: None
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_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 refer to j loop unrolling done with AVX_128, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
93 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
94 __m128 dummy_mask,cutoff_mask;
95 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
96 __m128 one = _mm_set1_ps(1.0);
97 __m128 two = _mm_set1_ps(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 /* Avoid stupid compiler warnings */
114 jnrA = jnrB = jnrC = jnrD = 0;
123 for(iidx=0;iidx<4*DIM;iidx++)
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_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
145 fix0 = _mm_setzero_ps();
146 fiy0 = _mm_setzero_ps();
147 fiz0 = _mm_setzero_ps();
149 /* Load parameters for i particles */
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 /* Reset potential sums */
153 vvdwsum = _mm_setzero_ps();
155 /* Start inner kernel loop */
156 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
159 /* Get j neighbor index, and coordinate index */
164 j_coord_offsetA = DIM*jnrA;
165 j_coord_offsetB = DIM*jnrB;
166 j_coord_offsetC = DIM*jnrC;
167 j_coord_offsetD = DIM*jnrD;
169 /* load j atom coordinates */
170 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
171 x+j_coord_offsetC,x+j_coord_offsetD,
174 /* Calculate displacement vector */
175 dx00 = _mm_sub_ps(ix0,jx0);
176 dy00 = _mm_sub_ps(iy0,jy0);
177 dz00 = _mm_sub_ps(iz0,jz0);
179 /* Calculate squared distance and things based on it */
180 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
182 rinvsq00 = gmx_mm_inv_ps(rsq00);
184 /* Load parameters for j particles */
185 vdwjidx0A = 2*vdwtype[jnrA+0];
186 vdwjidx0B = 2*vdwtype[jnrB+0];
187 vdwjidx0C = 2*vdwtype[jnrC+0];
188 vdwjidx0D = 2*vdwtype[jnrD+0];
190 /**************************
191 * CALCULATE INTERACTIONS *
192 **************************/
194 /* Compute parameters for interactions between i and j atoms */
195 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
196 vdwparam+vdwioffset0+vdwjidx0B,
197 vdwparam+vdwioffset0+vdwjidx0C,
198 vdwparam+vdwioffset0+vdwjidx0D,
201 /* LENNARD-JONES DISPERSION/REPULSION */
203 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
204 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
205 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
206 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
207 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
209 /* Update potential sum for this i atom from the interaction with this j atom. */
210 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
214 /* Update vectorial force */
215 fix0 = _mm_macc_ps(dx00,fscal,fix0);
216 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
217 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
219 fjptrA = f+j_coord_offsetA;
220 fjptrB = f+j_coord_offsetB;
221 fjptrC = f+j_coord_offsetC;
222 fjptrD = f+j_coord_offsetD;
223 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
224 _mm_mul_ps(dx00,fscal),
225 _mm_mul_ps(dy00,fscal),
226 _mm_mul_ps(dz00,fscal));
228 /* Inner loop uses 35 flops */
234 /* Get j neighbor index, and coordinate index */
235 jnrlistA = jjnr[jidx];
236 jnrlistB = jjnr[jidx+1];
237 jnrlistC = jjnr[jidx+2];
238 jnrlistD = jjnr[jidx+3];
239 /* Sign of each element will be negative for non-real atoms.
240 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
241 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
243 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
244 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
245 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
246 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
247 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
248 j_coord_offsetA = DIM*jnrA;
249 j_coord_offsetB = DIM*jnrB;
250 j_coord_offsetC = DIM*jnrC;
251 j_coord_offsetD = DIM*jnrD;
253 /* load j atom coordinates */
254 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
255 x+j_coord_offsetC,x+j_coord_offsetD,
258 /* Calculate displacement vector */
259 dx00 = _mm_sub_ps(ix0,jx0);
260 dy00 = _mm_sub_ps(iy0,jy0);
261 dz00 = _mm_sub_ps(iz0,jz0);
263 /* Calculate squared distance and things based on it */
264 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
266 rinvsq00 = gmx_mm_inv_ps(rsq00);
268 /* Load parameters for j particles */
269 vdwjidx0A = 2*vdwtype[jnrA+0];
270 vdwjidx0B = 2*vdwtype[jnrB+0];
271 vdwjidx0C = 2*vdwtype[jnrC+0];
272 vdwjidx0D = 2*vdwtype[jnrD+0];
274 /**************************
275 * CALCULATE INTERACTIONS *
276 **************************/
278 /* Compute parameters for interactions between i and j atoms */
279 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
280 vdwparam+vdwioffset0+vdwjidx0B,
281 vdwparam+vdwioffset0+vdwjidx0C,
282 vdwparam+vdwioffset0+vdwjidx0D,
285 /* LENNARD-JONES DISPERSION/REPULSION */
287 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
288 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
289 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
290 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
291 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
295 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
299 fscal = _mm_andnot_ps(dummy_mask,fscal);
301 /* Update vectorial force */
302 fix0 = _mm_macc_ps(dx00,fscal,fix0);
303 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
304 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
306 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
307 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
308 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
309 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
310 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
311 _mm_mul_ps(dx00,fscal),
312 _mm_mul_ps(dy00,fscal),
313 _mm_mul_ps(dz00,fscal));
315 /* Inner loop uses 35 flops */
318 /* End of innermost loop */
320 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
321 f+i_coord_offset,fshift+i_shift_offset);
324 /* Update potential energies */
325 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
327 /* Increment number of inner iterations */
328 inneriter += j_index_end - j_index_start;
330 /* Outer loop uses 7 flops */
333 /* Increment number of outer iterations */
336 /* Update outer/inner flops */
338 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
341 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single
342 * Electrostatics interaction: None
343 * VdW interaction: LennardJones
344 * Geometry: Particle-Particle
345 * Calculate force/pot: Force
348 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single
349 (t_nblist * gmx_restrict nlist,
350 rvec * gmx_restrict xx,
351 rvec * gmx_restrict ff,
352 t_forcerec * gmx_restrict fr,
353 t_mdatoms * gmx_restrict mdatoms,
354 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
355 t_nrnb * gmx_restrict nrnb)
357 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
358 * just 0 for non-waters.
359 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
360 * jnr indices corresponding to data put in the four positions in the SIMD register.
362 int i_shift_offset,i_coord_offset,outeriter,inneriter;
363 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
364 int jnrA,jnrB,jnrC,jnrD;
365 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
366 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
367 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
369 real *shiftvec,*fshift,*x,*f;
370 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
372 __m128 fscal,rcutoff,rcutoff2,jidxall;
374 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
375 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
376 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
377 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
379 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
382 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
383 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
384 __m128 dummy_mask,cutoff_mask;
385 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
386 __m128 one = _mm_set1_ps(1.0);
387 __m128 two = _mm_set1_ps(2.0);
393 jindex = nlist->jindex;
395 shiftidx = nlist->shift;
397 shiftvec = fr->shift_vec[0];
398 fshift = fr->fshift[0];
399 nvdwtype = fr->ntype;
401 vdwtype = mdatoms->typeA;
403 /* Avoid stupid compiler warnings */
404 jnrA = jnrB = jnrC = jnrD = 0;
413 for(iidx=0;iidx<4*DIM;iidx++)
418 /* Start outer loop over neighborlists */
419 for(iidx=0; iidx<nri; iidx++)
421 /* Load shift vector for this list */
422 i_shift_offset = DIM*shiftidx[iidx];
424 /* Load limits for loop over neighbors */
425 j_index_start = jindex[iidx];
426 j_index_end = jindex[iidx+1];
428 /* Get outer coordinate index */
430 i_coord_offset = DIM*inr;
432 /* Load i particle coords and add shift vector */
433 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
435 fix0 = _mm_setzero_ps();
436 fiy0 = _mm_setzero_ps();
437 fiz0 = _mm_setzero_ps();
439 /* Load parameters for i particles */
440 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
442 /* Start inner kernel loop */
443 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
446 /* Get j neighbor index, and coordinate index */
451 j_coord_offsetA = DIM*jnrA;
452 j_coord_offsetB = DIM*jnrB;
453 j_coord_offsetC = DIM*jnrC;
454 j_coord_offsetD = DIM*jnrD;
456 /* load j atom coordinates */
457 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
458 x+j_coord_offsetC,x+j_coord_offsetD,
461 /* Calculate displacement vector */
462 dx00 = _mm_sub_ps(ix0,jx0);
463 dy00 = _mm_sub_ps(iy0,jy0);
464 dz00 = _mm_sub_ps(iz0,jz0);
466 /* Calculate squared distance and things based on it */
467 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
469 rinvsq00 = gmx_mm_inv_ps(rsq00);
471 /* Load parameters for j particles */
472 vdwjidx0A = 2*vdwtype[jnrA+0];
473 vdwjidx0B = 2*vdwtype[jnrB+0];
474 vdwjidx0C = 2*vdwtype[jnrC+0];
475 vdwjidx0D = 2*vdwtype[jnrD+0];
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 /* Compute parameters for interactions between i and j atoms */
482 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
483 vdwparam+vdwioffset0+vdwjidx0B,
484 vdwparam+vdwioffset0+vdwjidx0C,
485 vdwparam+vdwioffset0+vdwjidx0D,
488 /* LENNARD-JONES DISPERSION/REPULSION */
490 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
491 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
495 /* Update vectorial force */
496 fix0 = _mm_macc_ps(dx00,fscal,fix0);
497 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
498 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
500 fjptrA = f+j_coord_offsetA;
501 fjptrB = f+j_coord_offsetB;
502 fjptrC = f+j_coord_offsetC;
503 fjptrD = f+j_coord_offsetD;
504 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
505 _mm_mul_ps(dx00,fscal),
506 _mm_mul_ps(dy00,fscal),
507 _mm_mul_ps(dz00,fscal));
509 /* Inner loop uses 30 flops */
515 /* Get j neighbor index, and coordinate index */
516 jnrlistA = jjnr[jidx];
517 jnrlistB = jjnr[jidx+1];
518 jnrlistC = jjnr[jidx+2];
519 jnrlistD = jjnr[jidx+3];
520 /* Sign of each element will be negative for non-real atoms.
521 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
522 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
524 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
525 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
526 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
527 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
528 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
529 j_coord_offsetA = DIM*jnrA;
530 j_coord_offsetB = DIM*jnrB;
531 j_coord_offsetC = DIM*jnrC;
532 j_coord_offsetD = DIM*jnrD;
534 /* load j atom coordinates */
535 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
536 x+j_coord_offsetC,x+j_coord_offsetD,
539 /* Calculate displacement vector */
540 dx00 = _mm_sub_ps(ix0,jx0);
541 dy00 = _mm_sub_ps(iy0,jy0);
542 dz00 = _mm_sub_ps(iz0,jz0);
544 /* Calculate squared distance and things based on it */
545 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
547 rinvsq00 = gmx_mm_inv_ps(rsq00);
549 /* Load parameters for j particles */
550 vdwjidx0A = 2*vdwtype[jnrA+0];
551 vdwjidx0B = 2*vdwtype[jnrB+0];
552 vdwjidx0C = 2*vdwtype[jnrC+0];
553 vdwjidx0D = 2*vdwtype[jnrD+0];
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 /* Compute parameters for interactions between i and j atoms */
560 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
561 vdwparam+vdwioffset0+vdwjidx0B,
562 vdwparam+vdwioffset0+vdwjidx0C,
563 vdwparam+vdwioffset0+vdwjidx0D,
566 /* LENNARD-JONES DISPERSION/REPULSION */
568 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
569 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
573 fscal = _mm_andnot_ps(dummy_mask,fscal);
575 /* Update vectorial force */
576 fix0 = _mm_macc_ps(dx00,fscal,fix0);
577 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
578 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
580 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
581 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
582 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
583 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
584 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
585 _mm_mul_ps(dx00,fscal),
586 _mm_mul_ps(dy00,fscal),
587 _mm_mul_ps(dz00,fscal));
589 /* Inner loop uses 30 flops */
592 /* End of innermost loop */
594 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
595 f+i_coord_offset,fshift+i_shift_offset);
597 /* Increment number of inner iterations */
598 inneriter += j_index_end - j_index_start;
600 /* Outer loop uses 6 flops */
603 /* Increment number of outer iterations */
606 /* Update outer/inner flops */
608 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);