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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_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: None
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecNone_VdwCSTab_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);
97 __m128i ifour = _mm_set1_epi32(4);
98 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 vftab = kernel_data->table_vdw->data;
120 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm_setzero_ps();
155 fiy0 = _mm_setzero_ps();
156 fiz0 = _mm_setzero_ps();
158 /* Load parameters for i particles */
159 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
161 /* Reset potential sums */
162 vvdwsum = _mm_setzero_ps();
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
168 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
175 j_coord_offsetC = DIM*jnrC;
176 j_coord_offsetD = DIM*jnrD;
178 /* load j atom coordinates */
179 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
180 x+j_coord_offsetC,x+j_coord_offsetD,
183 /* Calculate displacement vector */
184 dx00 = _mm_sub_ps(ix0,jx0);
185 dy00 = _mm_sub_ps(iy0,jy0);
186 dz00 = _mm_sub_ps(iz0,jz0);
188 /* Calculate squared distance and things based on it */
189 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
191 rinv00 = gmx_mm_invsqrt_ps(rsq00);
193 /* Load parameters for j particles */
194 vdwjidx0A = 2*vdwtype[jnrA+0];
195 vdwjidx0B = 2*vdwtype[jnrB+0];
196 vdwjidx0C = 2*vdwtype[jnrC+0];
197 vdwjidx0D = 2*vdwtype[jnrD+0];
199 /**************************
200 * CALCULATE INTERACTIONS *
201 **************************/
203 r00 = _mm_mul_ps(rsq00,rinv00);
205 /* Compute parameters for interactions between i and j atoms */
206 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
207 vdwparam+vdwioffset0+vdwjidx0B,
208 vdwparam+vdwioffset0+vdwjidx0C,
209 vdwparam+vdwioffset0+vdwjidx0D,
212 /* Calculate table index by multiplying r with table scale and truncate to integer */
213 rt = _mm_mul_ps(r00,vftabscale);
214 vfitab = _mm_cvttps_epi32(rt);
216 vfeps = _mm_frcz_ps(rt);
218 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
220 twovfeps = _mm_add_ps(vfeps,vfeps);
221 vfitab = _mm_slli_epi32(vfitab,3);
223 /* CUBIC SPLINE TABLE DISPERSION */
224 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
225 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
226 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
227 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
228 _MM_TRANSPOSE4_PS(Y,F,G,H);
229 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
230 VV = _mm_macc_ps(vfeps,Fp,Y);
231 vvdw6 = _mm_mul_ps(c6_00,VV);
232 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
233 fvdw6 = _mm_mul_ps(c6_00,FF);
235 /* CUBIC SPLINE TABLE REPULSION */
236 vfitab = _mm_add_epi32(vfitab,ifour);
237 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
238 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
239 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
240 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
241 _MM_TRANSPOSE4_PS(Y,F,G,H);
242 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
243 VV = _mm_macc_ps(vfeps,Fp,Y);
244 vvdw12 = _mm_mul_ps(c12_00,VV);
245 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
246 fvdw12 = _mm_mul_ps(c12_00,FF);
247 vvdw = _mm_add_ps(vvdw12,vvdw6);
248 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
255 /* Update vectorial force */
256 fix0 = _mm_macc_ps(dx00,fscal,fix0);
257 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
258 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
260 fjptrA = f+j_coord_offsetA;
261 fjptrB = f+j_coord_offsetB;
262 fjptrC = f+j_coord_offsetC;
263 fjptrD = f+j_coord_offsetD;
264 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
265 _mm_mul_ps(dx00,fscal),
266 _mm_mul_ps(dy00,fscal),
267 _mm_mul_ps(dz00,fscal));
269 /* Inner loop uses 59 flops */
275 /* Get j neighbor index, and coordinate index */
276 jnrlistA = jjnr[jidx];
277 jnrlistB = jjnr[jidx+1];
278 jnrlistC = jjnr[jidx+2];
279 jnrlistD = jjnr[jidx+3];
280 /* Sign of each element will be negative for non-real atoms.
281 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
282 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
284 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
285 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
286 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
287 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
288 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
289 j_coord_offsetA = DIM*jnrA;
290 j_coord_offsetB = DIM*jnrB;
291 j_coord_offsetC = DIM*jnrC;
292 j_coord_offsetD = DIM*jnrD;
294 /* load j atom coordinates */
295 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
296 x+j_coord_offsetC,x+j_coord_offsetD,
299 /* Calculate displacement vector */
300 dx00 = _mm_sub_ps(ix0,jx0);
301 dy00 = _mm_sub_ps(iy0,jy0);
302 dz00 = _mm_sub_ps(iz0,jz0);
304 /* Calculate squared distance and things based on it */
305 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
307 rinv00 = gmx_mm_invsqrt_ps(rsq00);
309 /* Load parameters for j particles */
310 vdwjidx0A = 2*vdwtype[jnrA+0];
311 vdwjidx0B = 2*vdwtype[jnrB+0];
312 vdwjidx0C = 2*vdwtype[jnrC+0];
313 vdwjidx0D = 2*vdwtype[jnrD+0];
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 r00 = _mm_mul_ps(rsq00,rinv00);
320 r00 = _mm_andnot_ps(dummy_mask,r00);
322 /* Compute parameters for interactions between i and j atoms */
323 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
324 vdwparam+vdwioffset0+vdwjidx0B,
325 vdwparam+vdwioffset0+vdwjidx0C,
326 vdwparam+vdwioffset0+vdwjidx0D,
329 /* Calculate table index by multiplying r with table scale and truncate to integer */
330 rt = _mm_mul_ps(r00,vftabscale);
331 vfitab = _mm_cvttps_epi32(rt);
333 vfeps = _mm_frcz_ps(rt);
335 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
337 twovfeps = _mm_add_ps(vfeps,vfeps);
338 vfitab = _mm_slli_epi32(vfitab,3);
340 /* CUBIC SPLINE TABLE DISPERSION */
341 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
342 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
343 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
344 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
345 _MM_TRANSPOSE4_PS(Y,F,G,H);
346 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
347 VV = _mm_macc_ps(vfeps,Fp,Y);
348 vvdw6 = _mm_mul_ps(c6_00,VV);
349 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
350 fvdw6 = _mm_mul_ps(c6_00,FF);
352 /* CUBIC SPLINE TABLE REPULSION */
353 vfitab = _mm_add_epi32(vfitab,ifour);
354 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
355 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
356 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
357 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
358 _MM_TRANSPOSE4_PS(Y,F,G,H);
359 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
360 VV = _mm_macc_ps(vfeps,Fp,Y);
361 vvdw12 = _mm_mul_ps(c12_00,VV);
362 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
363 fvdw12 = _mm_mul_ps(c12_00,FF);
364 vvdw = _mm_add_ps(vvdw12,vvdw6);
365 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
369 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
373 fscal = _mm_andnot_ps(dummy_mask,fscal);
375 /* Update vectorial force */
376 fix0 = _mm_macc_ps(dx00,fscal,fix0);
377 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
378 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
380 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
381 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
382 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
383 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
384 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
385 _mm_mul_ps(dx00,fscal),
386 _mm_mul_ps(dy00,fscal),
387 _mm_mul_ps(dz00,fscal));
389 /* Inner loop uses 60 flops */
392 /* End of innermost loop */
394 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
395 f+i_coord_offset,fshift+i_shift_offset);
398 /* Update potential energies */
399 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
401 /* Increment number of inner iterations */
402 inneriter += j_index_end - j_index_start;
404 /* Outer loop uses 7 flops */
407 /* Increment number of outer iterations */
410 /* Update outer/inner flops */
412 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*60);
415 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_single
416 * Electrostatics interaction: None
417 * VdW interaction: CubicSplineTable
418 * Geometry: Particle-Particle
419 * Calculate force/pot: Force
422 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_single
423 (t_nblist * gmx_restrict nlist,
424 rvec * gmx_restrict xx,
425 rvec * gmx_restrict ff,
426 t_forcerec * gmx_restrict fr,
427 t_mdatoms * gmx_restrict mdatoms,
428 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
429 t_nrnb * gmx_restrict nrnb)
431 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
432 * just 0 for non-waters.
433 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
434 * jnr indices corresponding to data put in the four positions in the SIMD register.
436 int i_shift_offset,i_coord_offset,outeriter,inneriter;
437 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
438 int jnrA,jnrB,jnrC,jnrD;
439 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
440 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
441 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
443 real *shiftvec,*fshift,*x,*f;
444 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
446 __m128 fscal,rcutoff,rcutoff2,jidxall;
448 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
449 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
450 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
451 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
453 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
456 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
457 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
459 __m128i ifour = _mm_set1_epi32(4);
460 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
462 __m128 dummy_mask,cutoff_mask;
463 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
464 __m128 one = _mm_set1_ps(1.0);
465 __m128 two = _mm_set1_ps(2.0);
471 jindex = nlist->jindex;
473 shiftidx = nlist->shift;
475 shiftvec = fr->shift_vec[0];
476 fshift = fr->fshift[0];
477 nvdwtype = fr->ntype;
479 vdwtype = mdatoms->typeA;
481 vftab = kernel_data->table_vdw->data;
482 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
484 /* Avoid stupid compiler warnings */
485 jnrA = jnrB = jnrC = jnrD = 0;
494 for(iidx=0;iidx<4*DIM;iidx++)
499 /* Start outer loop over neighborlists */
500 for(iidx=0; iidx<nri; iidx++)
502 /* Load shift vector for this list */
503 i_shift_offset = DIM*shiftidx[iidx];
505 /* Load limits for loop over neighbors */
506 j_index_start = jindex[iidx];
507 j_index_end = jindex[iidx+1];
509 /* Get outer coordinate index */
511 i_coord_offset = DIM*inr;
513 /* Load i particle coords and add shift vector */
514 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
516 fix0 = _mm_setzero_ps();
517 fiy0 = _mm_setzero_ps();
518 fiz0 = _mm_setzero_ps();
520 /* Load parameters for i particles */
521 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
523 /* Start inner kernel loop */
524 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
527 /* Get j neighbor index, and coordinate index */
532 j_coord_offsetA = DIM*jnrA;
533 j_coord_offsetB = DIM*jnrB;
534 j_coord_offsetC = DIM*jnrC;
535 j_coord_offsetD = DIM*jnrD;
537 /* load j atom coordinates */
538 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
539 x+j_coord_offsetC,x+j_coord_offsetD,
542 /* Calculate displacement vector */
543 dx00 = _mm_sub_ps(ix0,jx0);
544 dy00 = _mm_sub_ps(iy0,jy0);
545 dz00 = _mm_sub_ps(iz0,jz0);
547 /* Calculate squared distance and things based on it */
548 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
550 rinv00 = gmx_mm_invsqrt_ps(rsq00);
552 /* Load parameters for j particles */
553 vdwjidx0A = 2*vdwtype[jnrA+0];
554 vdwjidx0B = 2*vdwtype[jnrB+0];
555 vdwjidx0C = 2*vdwtype[jnrC+0];
556 vdwjidx0D = 2*vdwtype[jnrD+0];
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 r00 = _mm_mul_ps(rsq00,rinv00);
564 /* Compute parameters for interactions between i and j atoms */
565 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
566 vdwparam+vdwioffset0+vdwjidx0B,
567 vdwparam+vdwioffset0+vdwjidx0C,
568 vdwparam+vdwioffset0+vdwjidx0D,
571 /* Calculate table index by multiplying r with table scale and truncate to integer */
572 rt = _mm_mul_ps(r00,vftabscale);
573 vfitab = _mm_cvttps_epi32(rt);
575 vfeps = _mm_frcz_ps(rt);
577 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
579 twovfeps = _mm_add_ps(vfeps,vfeps);
580 vfitab = _mm_slli_epi32(vfitab,3);
582 /* CUBIC SPLINE TABLE DISPERSION */
583 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
584 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
585 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
586 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
587 _MM_TRANSPOSE4_PS(Y,F,G,H);
588 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
589 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
590 fvdw6 = _mm_mul_ps(c6_00,FF);
592 /* CUBIC SPLINE TABLE REPULSION */
593 vfitab = _mm_add_epi32(vfitab,ifour);
594 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
595 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
596 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
597 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
598 _MM_TRANSPOSE4_PS(Y,F,G,H);
599 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
600 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
601 fvdw12 = _mm_mul_ps(c12_00,FF);
602 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
606 /* Update vectorial force */
607 fix0 = _mm_macc_ps(dx00,fscal,fix0);
608 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
609 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
611 fjptrA = f+j_coord_offsetA;
612 fjptrB = f+j_coord_offsetB;
613 fjptrC = f+j_coord_offsetC;
614 fjptrD = f+j_coord_offsetD;
615 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
616 _mm_mul_ps(dx00,fscal),
617 _mm_mul_ps(dy00,fscal),
618 _mm_mul_ps(dz00,fscal));
620 /* Inner loop uses 51 flops */
626 /* Get j neighbor index, and coordinate index */
627 jnrlistA = jjnr[jidx];
628 jnrlistB = jjnr[jidx+1];
629 jnrlistC = jjnr[jidx+2];
630 jnrlistD = jjnr[jidx+3];
631 /* Sign of each element will be negative for non-real atoms.
632 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
633 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
635 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
636 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
637 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
638 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
639 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
640 j_coord_offsetA = DIM*jnrA;
641 j_coord_offsetB = DIM*jnrB;
642 j_coord_offsetC = DIM*jnrC;
643 j_coord_offsetD = DIM*jnrD;
645 /* load j atom coordinates */
646 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
647 x+j_coord_offsetC,x+j_coord_offsetD,
650 /* Calculate displacement vector */
651 dx00 = _mm_sub_ps(ix0,jx0);
652 dy00 = _mm_sub_ps(iy0,jy0);
653 dz00 = _mm_sub_ps(iz0,jz0);
655 /* Calculate squared distance and things based on it */
656 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
658 rinv00 = gmx_mm_invsqrt_ps(rsq00);
660 /* Load parameters for j particles */
661 vdwjidx0A = 2*vdwtype[jnrA+0];
662 vdwjidx0B = 2*vdwtype[jnrB+0];
663 vdwjidx0C = 2*vdwtype[jnrC+0];
664 vdwjidx0D = 2*vdwtype[jnrD+0];
666 /**************************
667 * CALCULATE INTERACTIONS *
668 **************************/
670 r00 = _mm_mul_ps(rsq00,rinv00);
671 r00 = _mm_andnot_ps(dummy_mask,r00);
673 /* Compute parameters for interactions between i and j atoms */
674 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
675 vdwparam+vdwioffset0+vdwjidx0B,
676 vdwparam+vdwioffset0+vdwjidx0C,
677 vdwparam+vdwioffset0+vdwjidx0D,
680 /* Calculate table index by multiplying r with table scale and truncate to integer */
681 rt = _mm_mul_ps(r00,vftabscale);
682 vfitab = _mm_cvttps_epi32(rt);
684 vfeps = _mm_frcz_ps(rt);
686 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
688 twovfeps = _mm_add_ps(vfeps,vfeps);
689 vfitab = _mm_slli_epi32(vfitab,3);
691 /* CUBIC SPLINE TABLE DISPERSION */
692 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
693 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
694 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
695 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
696 _MM_TRANSPOSE4_PS(Y,F,G,H);
697 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
698 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
699 fvdw6 = _mm_mul_ps(c6_00,FF);
701 /* CUBIC SPLINE TABLE REPULSION */
702 vfitab = _mm_add_epi32(vfitab,ifour);
703 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
704 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
705 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
706 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
707 _MM_TRANSPOSE4_PS(Y,F,G,H);
708 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
709 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
710 fvdw12 = _mm_mul_ps(c12_00,FF);
711 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
715 fscal = _mm_andnot_ps(dummy_mask,fscal);
717 /* Update vectorial force */
718 fix0 = _mm_macc_ps(dx00,fscal,fix0);
719 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
720 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
722 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
723 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
724 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
725 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
726 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
727 _mm_mul_ps(dx00,fscal),
728 _mm_mul_ps(dy00,fscal),
729 _mm_mul_ps(dz00,fscal));
731 /* Inner loop uses 52 flops */
734 /* End of innermost loop */
736 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
737 f+i_coord_offset,fshift+i_shift_offset);
739 /* Increment number of inner iterations */
740 inneriter += j_index_end - j_index_start;
742 /* Outer loop uses 6 flops */
745 /* Increment number of outer iterations */
748 /* Update outer/inner flops */
750 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*52);