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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_ElecCSTab_VdwLJ_GeomW3P1_VF_avx_128_fma_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_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;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_elec->data;
130 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
135 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
136 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm_setzero_ps();
173 fiy0 = _mm_setzero_ps();
174 fiz0 = _mm_setzero_ps();
175 fix1 = _mm_setzero_ps();
176 fiy1 = _mm_setzero_ps();
177 fiz1 = _mm_setzero_ps();
178 fix2 = _mm_setzero_ps();
179 fiy2 = _mm_setzero_ps();
180 fiz2 = _mm_setzero_ps();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_ps();
184 vvdwsum = _mm_setzero_ps();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_ps(ix0,jx0);
207 dy00 = _mm_sub_ps(iy0,jy0);
208 dz00 = _mm_sub_ps(iz0,jz0);
209 dx10 = _mm_sub_ps(ix1,jx0);
210 dy10 = _mm_sub_ps(iy1,jy0);
211 dz10 = _mm_sub_ps(iz1,jz0);
212 dx20 = _mm_sub_ps(ix2,jx0);
213 dy20 = _mm_sub_ps(iy2,jy0);
214 dz20 = _mm_sub_ps(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
218 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
219 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
221 rinv00 = gmx_mm_invsqrt_ps(rsq00);
222 rinv10 = gmx_mm_invsqrt_ps(rsq10);
223 rinv20 = gmx_mm_invsqrt_ps(rsq20);
225 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 fjx0 = _mm_setzero_ps();
236 fjy0 = _mm_setzero_ps();
237 fjz0 = _mm_setzero_ps();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm_mul_ps(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm_mul_ps(iq0,jq0);
247 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
248 vdwparam+vdwioffset0+vdwjidx0B,
249 vdwparam+vdwioffset0+vdwjidx0C,
250 vdwparam+vdwioffset0+vdwjidx0D,
253 /* Calculate table index by multiplying r with table scale and truncate to integer */
254 rt = _mm_mul_ps(r00,vftabscale);
255 vfitab = _mm_cvttps_epi32(rt);
257 vfeps = _mm_frcz_ps(rt);
259 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
261 twovfeps = _mm_add_ps(vfeps,vfeps);
262 vfitab = _mm_slli_epi32(vfitab,2);
264 /* CUBIC SPLINE TABLE ELECTROSTATICS */
265 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
266 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
267 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
268 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
269 _MM_TRANSPOSE4_PS(Y,F,G,H);
270 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
271 VV = _mm_macc_ps(vfeps,Fp,Y);
272 velec = _mm_mul_ps(qq00,VV);
273 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
274 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
276 /* LENNARD-JONES DISPERSION/REPULSION */
278 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
279 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
280 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
281 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
282 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velecsum = _mm_add_ps(velecsum,velec);
286 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
288 fscal = _mm_add_ps(felec,fvdw);
290 /* Update vectorial force */
291 fix0 = _mm_macc_ps(dx00,fscal,fix0);
292 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
293 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
295 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
296 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
297 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 r10 = _mm_mul_ps(rsq10,rinv10);
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_ps(iq1,jq0);
308 /* Calculate table index by multiplying r with table scale and truncate to integer */
309 rt = _mm_mul_ps(r10,vftabscale);
310 vfitab = _mm_cvttps_epi32(rt);
312 vfeps = _mm_frcz_ps(rt);
314 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
316 twovfeps = _mm_add_ps(vfeps,vfeps);
317 vfitab = _mm_slli_epi32(vfitab,2);
319 /* CUBIC SPLINE TABLE ELECTROSTATICS */
320 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
321 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
322 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
323 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
324 _MM_TRANSPOSE4_PS(Y,F,G,H);
325 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
326 VV = _mm_macc_ps(vfeps,Fp,Y);
327 velec = _mm_mul_ps(qq10,VV);
328 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
329 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velecsum = _mm_add_ps(velecsum,velec);
336 /* Update vectorial force */
337 fix1 = _mm_macc_ps(dx10,fscal,fix1);
338 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
339 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
341 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
342 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
343 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 r20 = _mm_mul_ps(rsq20,rinv20);
351 /* Compute parameters for interactions between i and j atoms */
352 qq20 = _mm_mul_ps(iq2,jq0);
354 /* Calculate table index by multiplying r with table scale and truncate to integer */
355 rt = _mm_mul_ps(r20,vftabscale);
356 vfitab = _mm_cvttps_epi32(rt);
358 vfeps = _mm_frcz_ps(rt);
360 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
362 twovfeps = _mm_add_ps(vfeps,vfeps);
363 vfitab = _mm_slli_epi32(vfitab,2);
365 /* CUBIC SPLINE TABLE ELECTROSTATICS */
366 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
367 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
368 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
369 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
370 _MM_TRANSPOSE4_PS(Y,F,G,H);
371 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
372 VV = _mm_macc_ps(vfeps,Fp,Y);
373 velec = _mm_mul_ps(qq20,VV);
374 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
375 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm_add_ps(velecsum,velec);
382 /* Update vectorial force */
383 fix2 = _mm_macc_ps(dx20,fscal,fix2);
384 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
385 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
387 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
388 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
389 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
391 fjptrA = f+j_coord_offsetA;
392 fjptrB = f+j_coord_offsetB;
393 fjptrC = f+j_coord_offsetC;
394 fjptrD = f+j_coord_offsetD;
396 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
398 /* Inner loop uses 151 flops */
404 /* Get j neighbor index, and coordinate index */
405 jnrlistA = jjnr[jidx];
406 jnrlistB = jjnr[jidx+1];
407 jnrlistC = jjnr[jidx+2];
408 jnrlistD = jjnr[jidx+3];
409 /* Sign of each element will be negative for non-real atoms.
410 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
411 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
413 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
414 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
415 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
416 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
417 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
418 j_coord_offsetA = DIM*jnrA;
419 j_coord_offsetB = DIM*jnrB;
420 j_coord_offsetC = DIM*jnrC;
421 j_coord_offsetD = DIM*jnrD;
423 /* load j atom coordinates */
424 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
425 x+j_coord_offsetC,x+j_coord_offsetD,
428 /* Calculate displacement vector */
429 dx00 = _mm_sub_ps(ix0,jx0);
430 dy00 = _mm_sub_ps(iy0,jy0);
431 dz00 = _mm_sub_ps(iz0,jz0);
432 dx10 = _mm_sub_ps(ix1,jx0);
433 dy10 = _mm_sub_ps(iy1,jy0);
434 dz10 = _mm_sub_ps(iz1,jz0);
435 dx20 = _mm_sub_ps(ix2,jx0);
436 dy20 = _mm_sub_ps(iy2,jy0);
437 dz20 = _mm_sub_ps(iz2,jz0);
439 /* Calculate squared distance and things based on it */
440 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
441 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
442 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
444 rinv00 = gmx_mm_invsqrt_ps(rsq00);
445 rinv10 = gmx_mm_invsqrt_ps(rsq10);
446 rinv20 = gmx_mm_invsqrt_ps(rsq20);
448 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
450 /* Load parameters for j particles */
451 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
452 charge+jnrC+0,charge+jnrD+0);
453 vdwjidx0A = 2*vdwtype[jnrA+0];
454 vdwjidx0B = 2*vdwtype[jnrB+0];
455 vdwjidx0C = 2*vdwtype[jnrC+0];
456 vdwjidx0D = 2*vdwtype[jnrD+0];
458 fjx0 = _mm_setzero_ps();
459 fjy0 = _mm_setzero_ps();
460 fjz0 = _mm_setzero_ps();
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 r00 = _mm_mul_ps(rsq00,rinv00);
467 r00 = _mm_andnot_ps(dummy_mask,r00);
469 /* Compute parameters for interactions between i and j atoms */
470 qq00 = _mm_mul_ps(iq0,jq0);
471 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
472 vdwparam+vdwioffset0+vdwjidx0B,
473 vdwparam+vdwioffset0+vdwjidx0C,
474 vdwparam+vdwioffset0+vdwjidx0D,
477 /* Calculate table index by multiplying r with table scale and truncate to integer */
478 rt = _mm_mul_ps(r00,vftabscale);
479 vfitab = _mm_cvttps_epi32(rt);
481 vfeps = _mm_frcz_ps(rt);
483 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
485 twovfeps = _mm_add_ps(vfeps,vfeps);
486 vfitab = _mm_slli_epi32(vfitab,2);
488 /* CUBIC SPLINE TABLE ELECTROSTATICS */
489 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
490 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
491 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
492 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
493 _MM_TRANSPOSE4_PS(Y,F,G,H);
494 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
495 VV = _mm_macc_ps(vfeps,Fp,Y);
496 velec = _mm_mul_ps(qq00,VV);
497 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
498 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
500 /* LENNARD-JONES DISPERSION/REPULSION */
502 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
503 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
504 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
505 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
506 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velec = _mm_andnot_ps(dummy_mask,velec);
510 velecsum = _mm_add_ps(velecsum,velec);
511 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
512 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
514 fscal = _mm_add_ps(felec,fvdw);
516 fscal = _mm_andnot_ps(dummy_mask,fscal);
518 /* Update vectorial force */
519 fix0 = _mm_macc_ps(dx00,fscal,fix0);
520 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
521 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
523 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
524 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
525 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 r10 = _mm_mul_ps(rsq10,rinv10);
532 r10 = _mm_andnot_ps(dummy_mask,r10);
534 /* Compute parameters for interactions between i and j atoms */
535 qq10 = _mm_mul_ps(iq1,jq0);
537 /* Calculate table index by multiplying r with table scale and truncate to integer */
538 rt = _mm_mul_ps(r10,vftabscale);
539 vfitab = _mm_cvttps_epi32(rt);
541 vfeps = _mm_frcz_ps(rt);
543 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
545 twovfeps = _mm_add_ps(vfeps,vfeps);
546 vfitab = _mm_slli_epi32(vfitab,2);
548 /* CUBIC SPLINE TABLE ELECTROSTATICS */
549 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
550 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
551 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
552 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
553 _MM_TRANSPOSE4_PS(Y,F,G,H);
554 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
555 VV = _mm_macc_ps(vfeps,Fp,Y);
556 velec = _mm_mul_ps(qq10,VV);
557 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
558 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm_andnot_ps(dummy_mask,velec);
562 velecsum = _mm_add_ps(velecsum,velec);
566 fscal = _mm_andnot_ps(dummy_mask,fscal);
568 /* Update vectorial force */
569 fix1 = _mm_macc_ps(dx10,fscal,fix1);
570 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
571 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
573 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
574 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
575 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 r20 = _mm_mul_ps(rsq20,rinv20);
582 r20 = _mm_andnot_ps(dummy_mask,r20);
584 /* Compute parameters for interactions between i and j atoms */
585 qq20 = _mm_mul_ps(iq2,jq0);
587 /* Calculate table index by multiplying r with table scale and truncate to integer */
588 rt = _mm_mul_ps(r20,vftabscale);
589 vfitab = _mm_cvttps_epi32(rt);
591 vfeps = _mm_frcz_ps(rt);
593 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
595 twovfeps = _mm_add_ps(vfeps,vfeps);
596 vfitab = _mm_slli_epi32(vfitab,2);
598 /* CUBIC SPLINE TABLE ELECTROSTATICS */
599 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
600 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
601 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
602 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
603 _MM_TRANSPOSE4_PS(Y,F,G,H);
604 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
605 VV = _mm_macc_ps(vfeps,Fp,Y);
606 velec = _mm_mul_ps(qq20,VV);
607 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
608 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
610 /* Update potential sum for this i atom from the interaction with this j atom. */
611 velec = _mm_andnot_ps(dummy_mask,velec);
612 velecsum = _mm_add_ps(velecsum,velec);
616 fscal = _mm_andnot_ps(dummy_mask,fscal);
618 /* Update vectorial force */
619 fix2 = _mm_macc_ps(dx20,fscal,fix2);
620 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
621 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
623 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
624 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
625 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
627 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
628 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
629 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
630 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
632 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
634 /* Inner loop uses 154 flops */
637 /* End of innermost loop */
639 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
640 f+i_coord_offset,fshift+i_shift_offset);
643 /* Update potential energies */
644 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
645 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
647 /* Increment number of inner iterations */
648 inneriter += j_index_end - j_index_start;
650 /* Outer loop uses 20 flops */
653 /* Increment number of outer iterations */
656 /* Update outer/inner flops */
658 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
661 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_128_fma_single
662 * Electrostatics interaction: CubicSplineTable
663 * VdW interaction: LennardJones
664 * Geometry: Water3-Particle
665 * Calculate force/pot: Force
668 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_128_fma_single
669 (t_nblist * gmx_restrict nlist,
670 rvec * gmx_restrict xx,
671 rvec * gmx_restrict ff,
672 t_forcerec * gmx_restrict fr,
673 t_mdatoms * gmx_restrict mdatoms,
674 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
675 t_nrnb * gmx_restrict nrnb)
677 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
678 * just 0 for non-waters.
679 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
680 * jnr indices corresponding to data put in the four positions in the SIMD register.
682 int i_shift_offset,i_coord_offset,outeriter,inneriter;
683 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
684 int jnrA,jnrB,jnrC,jnrD;
685 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
686 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
687 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
689 real *shiftvec,*fshift,*x,*f;
690 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
692 __m128 fscal,rcutoff,rcutoff2,jidxall;
694 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
696 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
698 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
699 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
700 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
701 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
702 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
703 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
704 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
707 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
710 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
711 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
713 __m128i ifour = _mm_set1_epi32(4);
714 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
716 __m128 dummy_mask,cutoff_mask;
717 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
718 __m128 one = _mm_set1_ps(1.0);
719 __m128 two = _mm_set1_ps(2.0);
725 jindex = nlist->jindex;
727 shiftidx = nlist->shift;
729 shiftvec = fr->shift_vec[0];
730 fshift = fr->fshift[0];
731 facel = _mm_set1_ps(fr->epsfac);
732 charge = mdatoms->chargeA;
733 nvdwtype = fr->ntype;
735 vdwtype = mdatoms->typeA;
737 vftab = kernel_data->table_elec->data;
738 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
740 /* Setup water-specific parameters */
741 inr = nlist->iinr[0];
742 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
743 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
744 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
745 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
747 /* Avoid stupid compiler warnings */
748 jnrA = jnrB = jnrC = jnrD = 0;
757 for(iidx=0;iidx<4*DIM;iidx++)
762 /* Start outer loop over neighborlists */
763 for(iidx=0; iidx<nri; iidx++)
765 /* Load shift vector for this list */
766 i_shift_offset = DIM*shiftidx[iidx];
768 /* Load limits for loop over neighbors */
769 j_index_start = jindex[iidx];
770 j_index_end = jindex[iidx+1];
772 /* Get outer coordinate index */
774 i_coord_offset = DIM*inr;
776 /* Load i particle coords and add shift vector */
777 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
778 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
780 fix0 = _mm_setzero_ps();
781 fiy0 = _mm_setzero_ps();
782 fiz0 = _mm_setzero_ps();
783 fix1 = _mm_setzero_ps();
784 fiy1 = _mm_setzero_ps();
785 fiz1 = _mm_setzero_ps();
786 fix2 = _mm_setzero_ps();
787 fiy2 = _mm_setzero_ps();
788 fiz2 = _mm_setzero_ps();
790 /* Start inner kernel loop */
791 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
794 /* Get j neighbor index, and coordinate index */
799 j_coord_offsetA = DIM*jnrA;
800 j_coord_offsetB = DIM*jnrB;
801 j_coord_offsetC = DIM*jnrC;
802 j_coord_offsetD = DIM*jnrD;
804 /* load j atom coordinates */
805 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
806 x+j_coord_offsetC,x+j_coord_offsetD,
809 /* Calculate displacement vector */
810 dx00 = _mm_sub_ps(ix0,jx0);
811 dy00 = _mm_sub_ps(iy0,jy0);
812 dz00 = _mm_sub_ps(iz0,jz0);
813 dx10 = _mm_sub_ps(ix1,jx0);
814 dy10 = _mm_sub_ps(iy1,jy0);
815 dz10 = _mm_sub_ps(iz1,jz0);
816 dx20 = _mm_sub_ps(ix2,jx0);
817 dy20 = _mm_sub_ps(iy2,jy0);
818 dz20 = _mm_sub_ps(iz2,jz0);
820 /* Calculate squared distance and things based on it */
821 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
822 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
823 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
825 rinv00 = gmx_mm_invsqrt_ps(rsq00);
826 rinv10 = gmx_mm_invsqrt_ps(rsq10);
827 rinv20 = gmx_mm_invsqrt_ps(rsq20);
829 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
831 /* Load parameters for j particles */
832 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
833 charge+jnrC+0,charge+jnrD+0);
834 vdwjidx0A = 2*vdwtype[jnrA+0];
835 vdwjidx0B = 2*vdwtype[jnrB+0];
836 vdwjidx0C = 2*vdwtype[jnrC+0];
837 vdwjidx0D = 2*vdwtype[jnrD+0];
839 fjx0 = _mm_setzero_ps();
840 fjy0 = _mm_setzero_ps();
841 fjz0 = _mm_setzero_ps();
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 r00 = _mm_mul_ps(rsq00,rinv00);
849 /* Compute parameters for interactions between i and j atoms */
850 qq00 = _mm_mul_ps(iq0,jq0);
851 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
852 vdwparam+vdwioffset0+vdwjidx0B,
853 vdwparam+vdwioffset0+vdwjidx0C,
854 vdwparam+vdwioffset0+vdwjidx0D,
857 /* Calculate table index by multiplying r with table scale and truncate to integer */
858 rt = _mm_mul_ps(r00,vftabscale);
859 vfitab = _mm_cvttps_epi32(rt);
861 vfeps = _mm_frcz_ps(rt);
863 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
865 twovfeps = _mm_add_ps(vfeps,vfeps);
866 vfitab = _mm_slli_epi32(vfitab,2);
868 /* CUBIC SPLINE TABLE ELECTROSTATICS */
869 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
870 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
871 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
872 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
873 _MM_TRANSPOSE4_PS(Y,F,G,H);
874 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
875 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
876 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
878 /* LENNARD-JONES DISPERSION/REPULSION */
880 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
881 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
883 fscal = _mm_add_ps(felec,fvdw);
885 /* Update vectorial force */
886 fix0 = _mm_macc_ps(dx00,fscal,fix0);
887 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
888 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
890 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
891 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
892 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 r10 = _mm_mul_ps(rsq10,rinv10);
900 /* Compute parameters for interactions between i and j atoms */
901 qq10 = _mm_mul_ps(iq1,jq0);
903 /* Calculate table index by multiplying r with table scale and truncate to integer */
904 rt = _mm_mul_ps(r10,vftabscale);
905 vfitab = _mm_cvttps_epi32(rt);
907 vfeps = _mm_frcz_ps(rt);
909 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
911 twovfeps = _mm_add_ps(vfeps,vfeps);
912 vfitab = _mm_slli_epi32(vfitab,2);
914 /* CUBIC SPLINE TABLE ELECTROSTATICS */
915 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
916 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
917 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
918 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
919 _MM_TRANSPOSE4_PS(Y,F,G,H);
920 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
921 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
922 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
926 /* Update vectorial force */
927 fix1 = _mm_macc_ps(dx10,fscal,fix1);
928 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
929 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
931 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
932 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
933 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
935 /**************************
936 * CALCULATE INTERACTIONS *
937 **************************/
939 r20 = _mm_mul_ps(rsq20,rinv20);
941 /* Compute parameters for interactions between i and j atoms */
942 qq20 = _mm_mul_ps(iq2,jq0);
944 /* Calculate table index by multiplying r with table scale and truncate to integer */
945 rt = _mm_mul_ps(r20,vftabscale);
946 vfitab = _mm_cvttps_epi32(rt);
948 vfeps = _mm_frcz_ps(rt);
950 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
952 twovfeps = _mm_add_ps(vfeps,vfeps);
953 vfitab = _mm_slli_epi32(vfitab,2);
955 /* CUBIC SPLINE TABLE ELECTROSTATICS */
956 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
957 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
958 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
959 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
960 _MM_TRANSPOSE4_PS(Y,F,G,H);
961 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
962 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
963 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
967 /* Update vectorial force */
968 fix2 = _mm_macc_ps(dx20,fscal,fix2);
969 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
970 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
972 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
973 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
974 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
976 fjptrA = f+j_coord_offsetA;
977 fjptrB = f+j_coord_offsetB;
978 fjptrC = f+j_coord_offsetC;
979 fjptrD = f+j_coord_offsetD;
981 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
983 /* Inner loop uses 134 flops */
989 /* Get j neighbor index, and coordinate index */
990 jnrlistA = jjnr[jidx];
991 jnrlistB = jjnr[jidx+1];
992 jnrlistC = jjnr[jidx+2];
993 jnrlistD = jjnr[jidx+3];
994 /* Sign of each element will be negative for non-real atoms.
995 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
996 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
998 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
999 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1000 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1001 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1002 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1003 j_coord_offsetA = DIM*jnrA;
1004 j_coord_offsetB = DIM*jnrB;
1005 j_coord_offsetC = DIM*jnrC;
1006 j_coord_offsetD = DIM*jnrD;
1008 /* load j atom coordinates */
1009 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1010 x+j_coord_offsetC,x+j_coord_offsetD,
1013 /* Calculate displacement vector */
1014 dx00 = _mm_sub_ps(ix0,jx0);
1015 dy00 = _mm_sub_ps(iy0,jy0);
1016 dz00 = _mm_sub_ps(iz0,jz0);
1017 dx10 = _mm_sub_ps(ix1,jx0);
1018 dy10 = _mm_sub_ps(iy1,jy0);
1019 dz10 = _mm_sub_ps(iz1,jz0);
1020 dx20 = _mm_sub_ps(ix2,jx0);
1021 dy20 = _mm_sub_ps(iy2,jy0);
1022 dz20 = _mm_sub_ps(iz2,jz0);
1024 /* Calculate squared distance and things based on it */
1025 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1026 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1027 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1029 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1030 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1031 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1033 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1035 /* Load parameters for j particles */
1036 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1037 charge+jnrC+0,charge+jnrD+0);
1038 vdwjidx0A = 2*vdwtype[jnrA+0];
1039 vdwjidx0B = 2*vdwtype[jnrB+0];
1040 vdwjidx0C = 2*vdwtype[jnrC+0];
1041 vdwjidx0D = 2*vdwtype[jnrD+0];
1043 fjx0 = _mm_setzero_ps();
1044 fjy0 = _mm_setzero_ps();
1045 fjz0 = _mm_setzero_ps();
1047 /**************************
1048 * CALCULATE INTERACTIONS *
1049 **************************/
1051 r00 = _mm_mul_ps(rsq00,rinv00);
1052 r00 = _mm_andnot_ps(dummy_mask,r00);
1054 /* Compute parameters for interactions between i and j atoms */
1055 qq00 = _mm_mul_ps(iq0,jq0);
1056 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1057 vdwparam+vdwioffset0+vdwjidx0B,
1058 vdwparam+vdwioffset0+vdwjidx0C,
1059 vdwparam+vdwioffset0+vdwjidx0D,
1062 /* Calculate table index by multiplying r with table scale and truncate to integer */
1063 rt = _mm_mul_ps(r00,vftabscale);
1064 vfitab = _mm_cvttps_epi32(rt);
1066 vfeps = _mm_frcz_ps(rt);
1068 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1070 twovfeps = _mm_add_ps(vfeps,vfeps);
1071 vfitab = _mm_slli_epi32(vfitab,2);
1073 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1074 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1075 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1076 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1077 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1078 _MM_TRANSPOSE4_PS(Y,F,G,H);
1079 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1080 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1081 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1083 /* LENNARD-JONES DISPERSION/REPULSION */
1085 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1086 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1088 fscal = _mm_add_ps(felec,fvdw);
1090 fscal = _mm_andnot_ps(dummy_mask,fscal);
1092 /* Update vectorial force */
1093 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1094 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1095 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1097 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1098 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1099 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 r10 = _mm_mul_ps(rsq10,rinv10);
1106 r10 = _mm_andnot_ps(dummy_mask,r10);
1108 /* Compute parameters for interactions between i and j atoms */
1109 qq10 = _mm_mul_ps(iq1,jq0);
1111 /* Calculate table index by multiplying r with table scale and truncate to integer */
1112 rt = _mm_mul_ps(r10,vftabscale);
1113 vfitab = _mm_cvttps_epi32(rt);
1115 vfeps = _mm_frcz_ps(rt);
1117 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1119 twovfeps = _mm_add_ps(vfeps,vfeps);
1120 vfitab = _mm_slli_epi32(vfitab,2);
1122 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1123 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1124 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1125 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1126 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1127 _MM_TRANSPOSE4_PS(Y,F,G,H);
1128 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1129 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1130 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1134 fscal = _mm_andnot_ps(dummy_mask,fscal);
1136 /* Update vectorial force */
1137 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1138 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1139 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1141 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1142 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1143 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 r20 = _mm_mul_ps(rsq20,rinv20);
1150 r20 = _mm_andnot_ps(dummy_mask,r20);
1152 /* Compute parameters for interactions between i and j atoms */
1153 qq20 = _mm_mul_ps(iq2,jq0);
1155 /* Calculate table index by multiplying r with table scale and truncate to integer */
1156 rt = _mm_mul_ps(r20,vftabscale);
1157 vfitab = _mm_cvttps_epi32(rt);
1159 vfeps = _mm_frcz_ps(rt);
1161 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1163 twovfeps = _mm_add_ps(vfeps,vfeps);
1164 vfitab = _mm_slli_epi32(vfitab,2);
1166 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1167 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1168 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1169 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1170 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1171 _MM_TRANSPOSE4_PS(Y,F,G,H);
1172 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1173 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1174 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1178 fscal = _mm_andnot_ps(dummy_mask,fscal);
1180 /* Update vectorial force */
1181 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1182 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1183 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1185 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1186 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1187 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1189 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1190 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1191 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1192 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1194 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1196 /* Inner loop uses 137 flops */
1199 /* End of innermost loop */
1201 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1202 f+i_coord_offset,fshift+i_shift_offset);
1204 /* Increment number of inner iterations */
1205 inneriter += j_index_end - j_index_start;
1207 /* Outer loop uses 18 flops */
1210 /* Increment number of outer iterations */
1213 /* Update outer/inner flops */
1215 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*137);