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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: None
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_single
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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
88 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
95 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
96 __m128 dummy_mask,cutoff_mask;
97 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
98 __m128 one = _mm_set1_ps(1.0);
99 __m128 two = _mm_set1_ps(2.0);
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 /* Avoid stupid compiler warnings */
116 jnrA = jnrB = jnrC = jnrD = 0;
125 for(iidx=0;iidx<4*DIM;iidx++)
130 /* Start outer loop over neighborlists */
131 for(iidx=0; iidx<nri; iidx++)
133 /* Load shift vector for this list */
134 i_shift_offset = DIM*shiftidx[iidx];
136 /* Load limits for loop over neighbors */
137 j_index_start = jindex[iidx];
138 j_index_end = jindex[iidx+1];
140 /* Get outer coordinate index */
142 i_coord_offset = DIM*inr;
144 /* Load i particle coords and add shift vector */
145 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
147 fix0 = _mm_setzero_ps();
148 fiy0 = _mm_setzero_ps();
149 fiz0 = _mm_setzero_ps();
151 /* Load parameters for i particles */
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 /* Reset potential sums */
155 vvdwsum = _mm_setzero_ps();
157 /* Start inner kernel loop */
158 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
161 /* Get j neighbor index, and coordinate index */
166 j_coord_offsetA = DIM*jnrA;
167 j_coord_offsetB = DIM*jnrB;
168 j_coord_offsetC = DIM*jnrC;
169 j_coord_offsetD = DIM*jnrD;
171 /* load j atom coordinates */
172 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
173 x+j_coord_offsetC,x+j_coord_offsetD,
176 /* Calculate displacement vector */
177 dx00 = _mm_sub_ps(ix0,jx0);
178 dy00 = _mm_sub_ps(iy0,jy0);
179 dz00 = _mm_sub_ps(iz0,jz0);
181 /* Calculate squared distance and things based on it */
182 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
184 rinvsq00 = gmx_mm_inv_ps(rsq00);
186 /* Load parameters for j particles */
187 vdwjidx0A = 2*vdwtype[jnrA+0];
188 vdwjidx0B = 2*vdwtype[jnrB+0];
189 vdwjidx0C = 2*vdwtype[jnrC+0];
190 vdwjidx0D = 2*vdwtype[jnrD+0];
192 /**************************
193 * CALCULATE INTERACTIONS *
194 **************************/
196 /* Compute parameters for interactions between i and j atoms */
197 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
198 vdwparam+vdwioffset0+vdwjidx0B,
199 vdwparam+vdwioffset0+vdwjidx0C,
200 vdwparam+vdwioffset0+vdwjidx0D,
203 /* LENNARD-JONES DISPERSION/REPULSION */
205 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
206 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
207 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
208 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
209 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
211 /* Update potential sum for this i atom from the interaction with this j atom. */
212 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
216 /* Update vectorial force */
217 fix0 = _mm_macc_ps(dx00,fscal,fix0);
218 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
219 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
221 fjptrA = f+j_coord_offsetA;
222 fjptrB = f+j_coord_offsetB;
223 fjptrC = f+j_coord_offsetC;
224 fjptrD = f+j_coord_offsetD;
225 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
226 _mm_mul_ps(dx00,fscal),
227 _mm_mul_ps(dy00,fscal),
228 _mm_mul_ps(dz00,fscal));
230 /* Inner loop uses 35 flops */
236 /* Get j neighbor index, and coordinate index */
237 jnrlistA = jjnr[jidx];
238 jnrlistB = jjnr[jidx+1];
239 jnrlistC = jjnr[jidx+2];
240 jnrlistD = jjnr[jidx+3];
241 /* Sign of each element will be negative for non-real atoms.
242 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
243 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
245 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
246 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
247 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
248 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
249 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
250 j_coord_offsetA = DIM*jnrA;
251 j_coord_offsetB = DIM*jnrB;
252 j_coord_offsetC = DIM*jnrC;
253 j_coord_offsetD = DIM*jnrD;
255 /* load j atom coordinates */
256 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
257 x+j_coord_offsetC,x+j_coord_offsetD,
260 /* Calculate displacement vector */
261 dx00 = _mm_sub_ps(ix0,jx0);
262 dy00 = _mm_sub_ps(iy0,jy0);
263 dz00 = _mm_sub_ps(iz0,jz0);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
268 rinvsq00 = gmx_mm_inv_ps(rsq00);
270 /* Load parameters for j particles */
271 vdwjidx0A = 2*vdwtype[jnrA+0];
272 vdwjidx0B = 2*vdwtype[jnrB+0];
273 vdwjidx0C = 2*vdwtype[jnrC+0];
274 vdwjidx0D = 2*vdwtype[jnrD+0];
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 /* Compute parameters for interactions between i and j atoms */
281 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
282 vdwparam+vdwioffset0+vdwjidx0B,
283 vdwparam+vdwioffset0+vdwjidx0C,
284 vdwparam+vdwioffset0+vdwjidx0D,
287 /* LENNARD-JONES DISPERSION/REPULSION */
289 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
290 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
291 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
292 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
293 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
297 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
301 fscal = _mm_andnot_ps(dummy_mask,fscal);
303 /* Update vectorial force */
304 fix0 = _mm_macc_ps(dx00,fscal,fix0);
305 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
306 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
308 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
309 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
310 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
311 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
312 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
313 _mm_mul_ps(dx00,fscal),
314 _mm_mul_ps(dy00,fscal),
315 _mm_mul_ps(dz00,fscal));
317 /* Inner loop uses 35 flops */
320 /* End of innermost loop */
322 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
323 f+i_coord_offset,fshift+i_shift_offset);
326 /* Update potential energies */
327 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
329 /* Increment number of inner iterations */
330 inneriter += j_index_end - j_index_start;
332 /* Outer loop uses 7 flops */
335 /* Increment number of outer iterations */
338 /* Update outer/inner flops */
340 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
343 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single
344 * Electrostatics interaction: None
345 * VdW interaction: LennardJones
346 * Geometry: Particle-Particle
347 * Calculate force/pot: Force
350 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single
351 (t_nblist * gmx_restrict nlist,
352 rvec * gmx_restrict xx,
353 rvec * gmx_restrict ff,
354 t_forcerec * gmx_restrict fr,
355 t_mdatoms * gmx_restrict mdatoms,
356 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
357 t_nrnb * gmx_restrict nrnb)
359 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
360 * just 0 for non-waters.
361 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
362 * jnr indices corresponding to data put in the four positions in the SIMD register.
364 int i_shift_offset,i_coord_offset,outeriter,inneriter;
365 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
366 int jnrA,jnrB,jnrC,jnrD;
367 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
368 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
369 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
371 real *shiftvec,*fshift,*x,*f;
372 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
374 __m128 fscal,rcutoff,rcutoff2,jidxall;
376 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
377 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
378 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
379 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
381 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
384 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
385 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
386 __m128 dummy_mask,cutoff_mask;
387 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
388 __m128 one = _mm_set1_ps(1.0);
389 __m128 two = _mm_set1_ps(2.0);
395 jindex = nlist->jindex;
397 shiftidx = nlist->shift;
399 shiftvec = fr->shift_vec[0];
400 fshift = fr->fshift[0];
401 nvdwtype = fr->ntype;
403 vdwtype = mdatoms->typeA;
405 /* Avoid stupid compiler warnings */
406 jnrA = jnrB = jnrC = jnrD = 0;
415 for(iidx=0;iidx<4*DIM;iidx++)
420 /* Start outer loop over neighborlists */
421 for(iidx=0; iidx<nri; iidx++)
423 /* Load shift vector for this list */
424 i_shift_offset = DIM*shiftidx[iidx];
426 /* Load limits for loop over neighbors */
427 j_index_start = jindex[iidx];
428 j_index_end = jindex[iidx+1];
430 /* Get outer coordinate index */
432 i_coord_offset = DIM*inr;
434 /* Load i particle coords and add shift vector */
435 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
437 fix0 = _mm_setzero_ps();
438 fiy0 = _mm_setzero_ps();
439 fiz0 = _mm_setzero_ps();
441 /* Load parameters for i particles */
442 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
444 /* Start inner kernel loop */
445 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
448 /* Get j neighbor index, and coordinate index */
453 j_coord_offsetA = DIM*jnrA;
454 j_coord_offsetB = DIM*jnrB;
455 j_coord_offsetC = DIM*jnrC;
456 j_coord_offsetD = DIM*jnrD;
458 /* load j atom coordinates */
459 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
460 x+j_coord_offsetC,x+j_coord_offsetD,
463 /* Calculate displacement vector */
464 dx00 = _mm_sub_ps(ix0,jx0);
465 dy00 = _mm_sub_ps(iy0,jy0);
466 dz00 = _mm_sub_ps(iz0,jz0);
468 /* Calculate squared distance and things based on it */
469 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
471 rinvsq00 = gmx_mm_inv_ps(rsq00);
473 /* Load parameters for j particles */
474 vdwjidx0A = 2*vdwtype[jnrA+0];
475 vdwjidx0B = 2*vdwtype[jnrB+0];
476 vdwjidx0C = 2*vdwtype[jnrC+0];
477 vdwjidx0D = 2*vdwtype[jnrD+0];
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 /* Compute parameters for interactions between i and j atoms */
484 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
485 vdwparam+vdwioffset0+vdwjidx0B,
486 vdwparam+vdwioffset0+vdwjidx0C,
487 vdwparam+vdwioffset0+vdwjidx0D,
490 /* LENNARD-JONES DISPERSION/REPULSION */
492 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
493 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
497 /* Update vectorial force */
498 fix0 = _mm_macc_ps(dx00,fscal,fix0);
499 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
500 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
502 fjptrA = f+j_coord_offsetA;
503 fjptrB = f+j_coord_offsetB;
504 fjptrC = f+j_coord_offsetC;
505 fjptrD = f+j_coord_offsetD;
506 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
507 _mm_mul_ps(dx00,fscal),
508 _mm_mul_ps(dy00,fscal),
509 _mm_mul_ps(dz00,fscal));
511 /* Inner loop uses 30 flops */
517 /* Get j neighbor index, and coordinate index */
518 jnrlistA = jjnr[jidx];
519 jnrlistB = jjnr[jidx+1];
520 jnrlistC = jjnr[jidx+2];
521 jnrlistD = jjnr[jidx+3];
522 /* Sign of each element will be negative for non-real atoms.
523 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
524 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
526 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
527 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
528 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
529 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
530 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
531 j_coord_offsetA = DIM*jnrA;
532 j_coord_offsetB = DIM*jnrB;
533 j_coord_offsetC = DIM*jnrC;
534 j_coord_offsetD = DIM*jnrD;
536 /* load j atom coordinates */
537 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
538 x+j_coord_offsetC,x+j_coord_offsetD,
541 /* Calculate displacement vector */
542 dx00 = _mm_sub_ps(ix0,jx0);
543 dy00 = _mm_sub_ps(iy0,jy0);
544 dz00 = _mm_sub_ps(iz0,jz0);
546 /* Calculate squared distance and things based on it */
547 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
549 rinvsq00 = gmx_mm_inv_ps(rsq00);
551 /* Load parameters for j particles */
552 vdwjidx0A = 2*vdwtype[jnrA+0];
553 vdwjidx0B = 2*vdwtype[jnrB+0];
554 vdwjidx0C = 2*vdwtype[jnrC+0];
555 vdwjidx0D = 2*vdwtype[jnrD+0];
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 /* Compute parameters for interactions between i and j atoms */
562 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
563 vdwparam+vdwioffset0+vdwjidx0B,
564 vdwparam+vdwioffset0+vdwjidx0C,
565 vdwparam+vdwioffset0+vdwjidx0D,
568 /* LENNARD-JONES DISPERSION/REPULSION */
570 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
571 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
575 fscal = _mm_andnot_ps(dummy_mask,fscal);
577 /* Update vectorial force */
578 fix0 = _mm_macc_ps(dx00,fscal,fix0);
579 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
580 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
582 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
583 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
584 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
585 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
586 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
587 _mm_mul_ps(dx00,fscal),
588 _mm_mul_ps(dy00,fscal),
589 _mm_mul_ps(dz00,fscal));
591 /* Inner loop uses 30 flops */
594 /* End of innermost loop */
596 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
597 f+i_coord_offset,fshift+i_shift_offset);
599 /* Increment number of inner iterations */
600 inneriter += j_index_end - j_index_start;
602 /* Outer loop uses 6 flops */
605 /* Increment number of outer iterations */
608 /* Update outer/inner flops */
610 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);