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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_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: None
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecNone_VdwCSTab_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);
95 __m128i ifour = _mm_set1_epi32(4);
96 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 nvdwtype = fr->ntype;
115 vdwtype = mdatoms->typeA;
117 vftab = kernel_data->table_vdw->data;
118 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
120 /* Avoid stupid compiler warnings */
121 jnrA = jnrB = jnrC = jnrD = 0;
130 for(iidx=0;iidx<4*DIM;iidx++)
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_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
152 fix0 = _mm_setzero_ps();
153 fiy0 = _mm_setzero_ps();
154 fiz0 = _mm_setzero_ps();
156 /* Load parameters for i particles */
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 /* Reset potential sums */
160 vvdwsum = _mm_setzero_ps();
162 /* Start inner kernel loop */
163 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
166 /* Get j neighbor index, and coordinate index */
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
173 j_coord_offsetC = DIM*jnrC;
174 j_coord_offsetD = DIM*jnrD;
176 /* load j atom coordinates */
177 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
178 x+j_coord_offsetC,x+j_coord_offsetD,
181 /* Calculate displacement vector */
182 dx00 = _mm_sub_ps(ix0,jx0);
183 dy00 = _mm_sub_ps(iy0,jy0);
184 dz00 = _mm_sub_ps(iz0,jz0);
186 /* Calculate squared distance and things based on it */
187 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
189 rinv00 = gmx_mm_invsqrt_ps(rsq00);
191 /* Load parameters for j particles */
192 vdwjidx0A = 2*vdwtype[jnrA+0];
193 vdwjidx0B = 2*vdwtype[jnrB+0];
194 vdwjidx0C = 2*vdwtype[jnrC+0];
195 vdwjidx0D = 2*vdwtype[jnrD+0];
197 /**************************
198 * CALCULATE INTERACTIONS *
199 **************************/
201 r00 = _mm_mul_ps(rsq00,rinv00);
203 /* Compute parameters for interactions between i and j atoms */
204 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
205 vdwparam+vdwioffset0+vdwjidx0B,
206 vdwparam+vdwioffset0+vdwjidx0C,
207 vdwparam+vdwioffset0+vdwjidx0D,
210 /* Calculate table index by multiplying r with table scale and truncate to integer */
211 rt = _mm_mul_ps(r00,vftabscale);
212 vfitab = _mm_cvttps_epi32(rt);
214 vfeps = _mm_frcz_ps(rt);
216 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
218 twovfeps = _mm_add_ps(vfeps,vfeps);
219 vfitab = _mm_slli_epi32(vfitab,3);
221 /* CUBIC SPLINE TABLE DISPERSION */
222 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
223 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
224 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
225 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
226 _MM_TRANSPOSE4_PS(Y,F,G,H);
227 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
228 VV = _mm_macc_ps(vfeps,Fp,Y);
229 vvdw6 = _mm_mul_ps(c6_00,VV);
230 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
231 fvdw6 = _mm_mul_ps(c6_00,FF);
233 /* CUBIC SPLINE TABLE REPULSION */
234 vfitab = _mm_add_epi32(vfitab,ifour);
235 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
236 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
237 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
238 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
239 _MM_TRANSPOSE4_PS(Y,F,G,H);
240 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
241 VV = _mm_macc_ps(vfeps,Fp,Y);
242 vvdw12 = _mm_mul_ps(c12_00,VV);
243 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
244 fvdw12 = _mm_mul_ps(c12_00,FF);
245 vvdw = _mm_add_ps(vvdw12,vvdw6);
246 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
248 /* Update potential sum for this i atom from the interaction with this j atom. */
249 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
253 /* Update vectorial force */
254 fix0 = _mm_macc_ps(dx00,fscal,fix0);
255 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
256 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
258 fjptrA = f+j_coord_offsetA;
259 fjptrB = f+j_coord_offsetB;
260 fjptrC = f+j_coord_offsetC;
261 fjptrD = f+j_coord_offsetD;
262 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
263 _mm_mul_ps(dx00,fscal),
264 _mm_mul_ps(dy00,fscal),
265 _mm_mul_ps(dz00,fscal));
267 /* Inner loop uses 59 flops */
273 /* Get j neighbor index, and coordinate index */
274 jnrlistA = jjnr[jidx];
275 jnrlistB = jjnr[jidx+1];
276 jnrlistC = jjnr[jidx+2];
277 jnrlistD = jjnr[jidx+3];
278 /* Sign of each element will be negative for non-real atoms.
279 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
280 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
282 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
283 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
284 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
285 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
286 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
287 j_coord_offsetA = DIM*jnrA;
288 j_coord_offsetB = DIM*jnrB;
289 j_coord_offsetC = DIM*jnrC;
290 j_coord_offsetD = DIM*jnrD;
292 /* load j atom coordinates */
293 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
294 x+j_coord_offsetC,x+j_coord_offsetD,
297 /* Calculate displacement vector */
298 dx00 = _mm_sub_ps(ix0,jx0);
299 dy00 = _mm_sub_ps(iy0,jy0);
300 dz00 = _mm_sub_ps(iz0,jz0);
302 /* Calculate squared distance and things based on it */
303 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
305 rinv00 = gmx_mm_invsqrt_ps(rsq00);
307 /* Load parameters for j particles */
308 vdwjidx0A = 2*vdwtype[jnrA+0];
309 vdwjidx0B = 2*vdwtype[jnrB+0];
310 vdwjidx0C = 2*vdwtype[jnrC+0];
311 vdwjidx0D = 2*vdwtype[jnrD+0];
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 r00 = _mm_mul_ps(rsq00,rinv00);
318 r00 = _mm_andnot_ps(dummy_mask,r00);
320 /* Compute parameters for interactions between i and j atoms */
321 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
322 vdwparam+vdwioffset0+vdwjidx0B,
323 vdwparam+vdwioffset0+vdwjidx0C,
324 vdwparam+vdwioffset0+vdwjidx0D,
327 /* Calculate table index by multiplying r with table scale and truncate to integer */
328 rt = _mm_mul_ps(r00,vftabscale);
329 vfitab = _mm_cvttps_epi32(rt);
331 vfeps = _mm_frcz_ps(rt);
333 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
335 twovfeps = _mm_add_ps(vfeps,vfeps);
336 vfitab = _mm_slli_epi32(vfitab,3);
338 /* CUBIC SPLINE TABLE DISPERSION */
339 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
340 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
341 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
342 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
343 _MM_TRANSPOSE4_PS(Y,F,G,H);
344 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
345 VV = _mm_macc_ps(vfeps,Fp,Y);
346 vvdw6 = _mm_mul_ps(c6_00,VV);
347 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
348 fvdw6 = _mm_mul_ps(c6_00,FF);
350 /* CUBIC SPLINE TABLE REPULSION */
351 vfitab = _mm_add_epi32(vfitab,ifour);
352 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
353 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
354 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
355 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
356 _MM_TRANSPOSE4_PS(Y,F,G,H);
357 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
358 VV = _mm_macc_ps(vfeps,Fp,Y);
359 vvdw12 = _mm_mul_ps(c12_00,VV);
360 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
361 fvdw12 = _mm_mul_ps(c12_00,FF);
362 vvdw = _mm_add_ps(vvdw12,vvdw6);
363 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
367 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
371 fscal = _mm_andnot_ps(dummy_mask,fscal);
373 /* Update vectorial force */
374 fix0 = _mm_macc_ps(dx00,fscal,fix0);
375 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
376 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
378 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
379 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
380 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
381 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
382 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
383 _mm_mul_ps(dx00,fscal),
384 _mm_mul_ps(dy00,fscal),
385 _mm_mul_ps(dz00,fscal));
387 /* Inner loop uses 60 flops */
390 /* End of innermost loop */
392 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
393 f+i_coord_offset,fshift+i_shift_offset);
396 /* Update potential energies */
397 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
399 /* Increment number of inner iterations */
400 inneriter += j_index_end - j_index_start;
402 /* Outer loop uses 7 flops */
405 /* Increment number of outer iterations */
408 /* Update outer/inner flops */
410 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*60);
413 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_single
414 * Electrostatics interaction: None
415 * VdW interaction: CubicSplineTable
416 * Geometry: Particle-Particle
417 * Calculate force/pot: Force
420 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_single
421 (t_nblist * gmx_restrict nlist,
422 rvec * gmx_restrict xx,
423 rvec * gmx_restrict ff,
424 t_forcerec * gmx_restrict fr,
425 t_mdatoms * gmx_restrict mdatoms,
426 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
427 t_nrnb * gmx_restrict nrnb)
429 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
430 * just 0 for non-waters.
431 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
432 * jnr indices corresponding to data put in the four positions in the SIMD register.
434 int i_shift_offset,i_coord_offset,outeriter,inneriter;
435 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
436 int jnrA,jnrB,jnrC,jnrD;
437 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
438 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
439 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
441 real *shiftvec,*fshift,*x,*f;
442 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
444 __m128 fscal,rcutoff,rcutoff2,jidxall;
446 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
447 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
448 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
449 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
451 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
454 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
455 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
457 __m128i ifour = _mm_set1_epi32(4);
458 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
460 __m128 dummy_mask,cutoff_mask;
461 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
462 __m128 one = _mm_set1_ps(1.0);
463 __m128 two = _mm_set1_ps(2.0);
469 jindex = nlist->jindex;
471 shiftidx = nlist->shift;
473 shiftvec = fr->shift_vec[0];
474 fshift = fr->fshift[0];
475 nvdwtype = fr->ntype;
477 vdwtype = mdatoms->typeA;
479 vftab = kernel_data->table_vdw->data;
480 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
482 /* Avoid stupid compiler warnings */
483 jnrA = jnrB = jnrC = jnrD = 0;
492 for(iidx=0;iidx<4*DIM;iidx++)
497 /* Start outer loop over neighborlists */
498 for(iidx=0; iidx<nri; iidx++)
500 /* Load shift vector for this list */
501 i_shift_offset = DIM*shiftidx[iidx];
503 /* Load limits for loop over neighbors */
504 j_index_start = jindex[iidx];
505 j_index_end = jindex[iidx+1];
507 /* Get outer coordinate index */
509 i_coord_offset = DIM*inr;
511 /* Load i particle coords and add shift vector */
512 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
514 fix0 = _mm_setzero_ps();
515 fiy0 = _mm_setzero_ps();
516 fiz0 = _mm_setzero_ps();
518 /* Load parameters for i particles */
519 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
521 /* Start inner kernel loop */
522 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
525 /* Get j neighbor index, and coordinate index */
530 j_coord_offsetA = DIM*jnrA;
531 j_coord_offsetB = DIM*jnrB;
532 j_coord_offsetC = DIM*jnrC;
533 j_coord_offsetD = DIM*jnrD;
535 /* load j atom coordinates */
536 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
537 x+j_coord_offsetC,x+j_coord_offsetD,
540 /* Calculate displacement vector */
541 dx00 = _mm_sub_ps(ix0,jx0);
542 dy00 = _mm_sub_ps(iy0,jy0);
543 dz00 = _mm_sub_ps(iz0,jz0);
545 /* Calculate squared distance and things based on it */
546 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
548 rinv00 = gmx_mm_invsqrt_ps(rsq00);
550 /* Load parameters for j particles */
551 vdwjidx0A = 2*vdwtype[jnrA+0];
552 vdwjidx0B = 2*vdwtype[jnrB+0];
553 vdwjidx0C = 2*vdwtype[jnrC+0];
554 vdwjidx0D = 2*vdwtype[jnrD+0];
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
560 r00 = _mm_mul_ps(rsq00,rinv00);
562 /* Compute parameters for interactions between i and j atoms */
563 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
564 vdwparam+vdwioffset0+vdwjidx0B,
565 vdwparam+vdwioffset0+vdwjidx0C,
566 vdwparam+vdwioffset0+vdwjidx0D,
569 /* Calculate table index by multiplying r with table scale and truncate to integer */
570 rt = _mm_mul_ps(r00,vftabscale);
571 vfitab = _mm_cvttps_epi32(rt);
573 vfeps = _mm_frcz_ps(rt);
575 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
577 twovfeps = _mm_add_ps(vfeps,vfeps);
578 vfitab = _mm_slli_epi32(vfitab,3);
580 /* CUBIC SPLINE TABLE DISPERSION */
581 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
582 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
583 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
584 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
585 _MM_TRANSPOSE4_PS(Y,F,G,H);
586 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
587 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
588 fvdw6 = _mm_mul_ps(c6_00,FF);
590 /* CUBIC SPLINE TABLE REPULSION */
591 vfitab = _mm_add_epi32(vfitab,ifour);
592 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
593 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
594 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
595 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
596 _MM_TRANSPOSE4_PS(Y,F,G,H);
597 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
598 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
599 fvdw12 = _mm_mul_ps(c12_00,FF);
600 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
604 /* Update vectorial force */
605 fix0 = _mm_macc_ps(dx00,fscal,fix0);
606 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
607 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
609 fjptrA = f+j_coord_offsetA;
610 fjptrB = f+j_coord_offsetB;
611 fjptrC = f+j_coord_offsetC;
612 fjptrD = f+j_coord_offsetD;
613 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
614 _mm_mul_ps(dx00,fscal),
615 _mm_mul_ps(dy00,fscal),
616 _mm_mul_ps(dz00,fscal));
618 /* Inner loop uses 51 flops */
624 /* Get j neighbor index, and coordinate index */
625 jnrlistA = jjnr[jidx];
626 jnrlistB = jjnr[jidx+1];
627 jnrlistC = jjnr[jidx+2];
628 jnrlistD = jjnr[jidx+3];
629 /* Sign of each element will be negative for non-real atoms.
630 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
631 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
633 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
634 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
635 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
636 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
637 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
638 j_coord_offsetA = DIM*jnrA;
639 j_coord_offsetB = DIM*jnrB;
640 j_coord_offsetC = DIM*jnrC;
641 j_coord_offsetD = DIM*jnrD;
643 /* load j atom coordinates */
644 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
645 x+j_coord_offsetC,x+j_coord_offsetD,
648 /* Calculate displacement vector */
649 dx00 = _mm_sub_ps(ix0,jx0);
650 dy00 = _mm_sub_ps(iy0,jy0);
651 dz00 = _mm_sub_ps(iz0,jz0);
653 /* Calculate squared distance and things based on it */
654 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
656 rinv00 = gmx_mm_invsqrt_ps(rsq00);
658 /* Load parameters for j particles */
659 vdwjidx0A = 2*vdwtype[jnrA+0];
660 vdwjidx0B = 2*vdwtype[jnrB+0];
661 vdwjidx0C = 2*vdwtype[jnrC+0];
662 vdwjidx0D = 2*vdwtype[jnrD+0];
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 r00 = _mm_mul_ps(rsq00,rinv00);
669 r00 = _mm_andnot_ps(dummy_mask,r00);
671 /* Compute parameters for interactions between i and j atoms */
672 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
673 vdwparam+vdwioffset0+vdwjidx0B,
674 vdwparam+vdwioffset0+vdwjidx0C,
675 vdwparam+vdwioffset0+vdwjidx0D,
678 /* Calculate table index by multiplying r with table scale and truncate to integer */
679 rt = _mm_mul_ps(r00,vftabscale);
680 vfitab = _mm_cvttps_epi32(rt);
682 vfeps = _mm_frcz_ps(rt);
684 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
686 twovfeps = _mm_add_ps(vfeps,vfeps);
687 vfitab = _mm_slli_epi32(vfitab,3);
689 /* CUBIC SPLINE TABLE DISPERSION */
690 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
691 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
692 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
693 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
694 _MM_TRANSPOSE4_PS(Y,F,G,H);
695 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
696 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
697 fvdw6 = _mm_mul_ps(c6_00,FF);
699 /* CUBIC SPLINE TABLE REPULSION */
700 vfitab = _mm_add_epi32(vfitab,ifour);
701 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
702 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
703 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
704 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
705 _MM_TRANSPOSE4_PS(Y,F,G,H);
706 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
707 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
708 fvdw12 = _mm_mul_ps(c12_00,FF);
709 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
713 fscal = _mm_andnot_ps(dummy_mask,fscal);
715 /* Update vectorial force */
716 fix0 = _mm_macc_ps(dx00,fscal,fix0);
717 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
718 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
720 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
721 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
722 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
723 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
724 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
725 _mm_mul_ps(dx00,fscal),
726 _mm_mul_ps(dy00,fscal),
727 _mm_mul_ps(dz00,fscal));
729 /* Inner loop uses 52 flops */
732 /* End of innermost loop */
734 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
735 f+i_coord_offset,fshift+i_shift_offset);
737 /* Increment number of inner iterations */
738 inneriter += j_index_end - j_index_start;
740 /* Outer loop uses 6 flops */
743 /* Increment number of outer iterations */
746 /* Update outer/inner flops */
748 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*52);