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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.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_ElecRF_VdwCSTab_GeomW3P1_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_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;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128i ifour = _mm_set1_epi32(4);
104 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm_set1_ps(fr->ic->k_rf);
124 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
125 crf = _mm_set1_ps(fr->ic->c_rf);
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 vftab = kernel_data->table_vdw->data;
131 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
136 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
137 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
141 jnrA = jnrB = jnrC = jnrD = 0;
150 for(iidx=0;iidx<4*DIM;iidx++)
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
173 fix0 = _mm_setzero_ps();
174 fiy0 = _mm_setzero_ps();
175 fiz0 = _mm_setzero_ps();
176 fix1 = _mm_setzero_ps();
177 fiy1 = _mm_setzero_ps();
178 fiz1 = _mm_setzero_ps();
179 fix2 = _mm_setzero_ps();
180 fiy2 = _mm_setzero_ps();
181 fiz2 = _mm_setzero_ps();
183 /* Reset potential sums */
184 velecsum = _mm_setzero_ps();
185 vvdwsum = _mm_setzero_ps();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
191 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
198 j_coord_offsetC = DIM*jnrC;
199 j_coord_offsetD = DIM*jnrD;
201 /* load j atom coordinates */
202 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
203 x+j_coord_offsetC,x+j_coord_offsetD,
206 /* Calculate displacement vector */
207 dx00 = _mm_sub_ps(ix0,jx0);
208 dy00 = _mm_sub_ps(iy0,jy0);
209 dz00 = _mm_sub_ps(iz0,jz0);
210 dx10 = _mm_sub_ps(ix1,jx0);
211 dy10 = _mm_sub_ps(iy1,jy0);
212 dz10 = _mm_sub_ps(iz1,jz0);
213 dx20 = _mm_sub_ps(ix2,jx0);
214 dy20 = _mm_sub_ps(iy2,jy0);
215 dz20 = _mm_sub_ps(iz2,jz0);
217 /* Calculate squared distance and things based on it */
218 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
219 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
220 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
222 rinv00 = gmx_mm_invsqrt_ps(rsq00);
223 rinv10 = gmx_mm_invsqrt_ps(rsq10);
224 rinv20 = gmx_mm_invsqrt_ps(rsq20);
226 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
227 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
228 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
230 /* Load parameters for j particles */
231 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
232 charge+jnrC+0,charge+jnrD+0);
233 vdwjidx0A = 2*vdwtype[jnrA+0];
234 vdwjidx0B = 2*vdwtype[jnrB+0];
235 vdwjidx0C = 2*vdwtype[jnrC+0];
236 vdwjidx0D = 2*vdwtype[jnrD+0];
238 fjx0 = _mm_setzero_ps();
239 fjy0 = _mm_setzero_ps();
240 fjz0 = _mm_setzero_ps();
242 /**************************
243 * CALCULATE INTERACTIONS *
244 **************************/
246 r00 = _mm_mul_ps(rsq00,rinv00);
248 /* Compute parameters for interactions between i and j atoms */
249 qq00 = _mm_mul_ps(iq0,jq0);
250 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
251 vdwparam+vdwioffset0+vdwjidx0B,
252 vdwparam+vdwioffset0+vdwjidx0C,
253 vdwparam+vdwioffset0+vdwjidx0D,
256 /* Calculate table index by multiplying r with table scale and truncate to integer */
257 rt = _mm_mul_ps(r00,vftabscale);
258 vfitab = _mm_cvttps_epi32(rt);
260 vfeps = _mm_frcz_ps(rt);
262 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
264 twovfeps = _mm_add_ps(vfeps,vfeps);
265 vfitab = _mm_slli_epi32(vfitab,3);
267 /* REACTION-FIELD ELECTROSTATICS */
268 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
269 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
271 /* CUBIC SPLINE TABLE DISPERSION */
272 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
273 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
274 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
275 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
276 _MM_TRANSPOSE4_PS(Y,F,G,H);
277 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
278 VV = _mm_macc_ps(vfeps,Fp,Y);
279 vvdw6 = _mm_mul_ps(c6_00,VV);
280 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
281 fvdw6 = _mm_mul_ps(c6_00,FF);
283 /* CUBIC SPLINE TABLE REPULSION */
284 vfitab = _mm_add_epi32(vfitab,ifour);
285 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
286 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
287 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
288 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
289 _MM_TRANSPOSE4_PS(Y,F,G,H);
290 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
291 VV = _mm_macc_ps(vfeps,Fp,Y);
292 vvdw12 = _mm_mul_ps(c12_00,VV);
293 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
294 fvdw12 = _mm_mul_ps(c12_00,FF);
295 vvdw = _mm_add_ps(vvdw12,vvdw6);
296 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velecsum = _mm_add_ps(velecsum,velec);
300 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
302 fscal = _mm_add_ps(felec,fvdw);
304 /* Update vectorial force */
305 fix0 = _mm_macc_ps(dx00,fscal,fix0);
306 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
307 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
309 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
310 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
311 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 /* Compute parameters for interactions between i and j atoms */
318 qq10 = _mm_mul_ps(iq1,jq0);
320 /* REACTION-FIELD ELECTROSTATICS */
321 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
322 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velecsum = _mm_add_ps(velecsum,velec);
329 /* Update vectorial force */
330 fix1 = _mm_macc_ps(dx10,fscal,fix1);
331 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
332 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
334 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
335 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
336 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 /* Compute parameters for interactions between i and j atoms */
343 qq20 = _mm_mul_ps(iq2,jq0);
345 /* REACTION-FIELD ELECTROSTATICS */
346 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
347 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm_add_ps(velecsum,velec);
354 /* Update vectorial force */
355 fix2 = _mm_macc_ps(dx20,fscal,fix2);
356 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
357 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
359 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
360 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
361 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
363 fjptrA = f+j_coord_offsetA;
364 fjptrB = f+j_coord_offsetB;
365 fjptrC = f+j_coord_offsetC;
366 fjptrD = f+j_coord_offsetD;
368 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
370 /* Inner loop uses 140 flops */
376 /* Get j neighbor index, and coordinate index */
377 jnrlistA = jjnr[jidx];
378 jnrlistB = jjnr[jidx+1];
379 jnrlistC = jjnr[jidx+2];
380 jnrlistD = jjnr[jidx+3];
381 /* Sign of each element will be negative for non-real atoms.
382 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
383 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
385 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
386 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
387 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
388 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
389 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
390 j_coord_offsetA = DIM*jnrA;
391 j_coord_offsetB = DIM*jnrB;
392 j_coord_offsetC = DIM*jnrC;
393 j_coord_offsetD = DIM*jnrD;
395 /* load j atom coordinates */
396 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
397 x+j_coord_offsetC,x+j_coord_offsetD,
400 /* Calculate displacement vector */
401 dx00 = _mm_sub_ps(ix0,jx0);
402 dy00 = _mm_sub_ps(iy0,jy0);
403 dz00 = _mm_sub_ps(iz0,jz0);
404 dx10 = _mm_sub_ps(ix1,jx0);
405 dy10 = _mm_sub_ps(iy1,jy0);
406 dz10 = _mm_sub_ps(iz1,jz0);
407 dx20 = _mm_sub_ps(ix2,jx0);
408 dy20 = _mm_sub_ps(iy2,jy0);
409 dz20 = _mm_sub_ps(iz2,jz0);
411 /* Calculate squared distance and things based on it */
412 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
413 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
414 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
416 rinv00 = gmx_mm_invsqrt_ps(rsq00);
417 rinv10 = gmx_mm_invsqrt_ps(rsq10);
418 rinv20 = gmx_mm_invsqrt_ps(rsq20);
420 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
421 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
422 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
424 /* Load parameters for j particles */
425 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
426 charge+jnrC+0,charge+jnrD+0);
427 vdwjidx0A = 2*vdwtype[jnrA+0];
428 vdwjidx0B = 2*vdwtype[jnrB+0];
429 vdwjidx0C = 2*vdwtype[jnrC+0];
430 vdwjidx0D = 2*vdwtype[jnrD+0];
432 fjx0 = _mm_setzero_ps();
433 fjy0 = _mm_setzero_ps();
434 fjz0 = _mm_setzero_ps();
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 r00 = _mm_mul_ps(rsq00,rinv00);
441 r00 = _mm_andnot_ps(dummy_mask,r00);
443 /* Compute parameters for interactions between i and j atoms */
444 qq00 = _mm_mul_ps(iq0,jq0);
445 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
446 vdwparam+vdwioffset0+vdwjidx0B,
447 vdwparam+vdwioffset0+vdwjidx0C,
448 vdwparam+vdwioffset0+vdwjidx0D,
451 /* Calculate table index by multiplying r with table scale and truncate to integer */
452 rt = _mm_mul_ps(r00,vftabscale);
453 vfitab = _mm_cvttps_epi32(rt);
455 vfeps = _mm_frcz_ps(rt);
457 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
459 twovfeps = _mm_add_ps(vfeps,vfeps);
460 vfitab = _mm_slli_epi32(vfitab,3);
462 /* REACTION-FIELD ELECTROSTATICS */
463 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
464 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
466 /* CUBIC SPLINE TABLE DISPERSION */
467 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
468 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
469 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
470 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
471 _MM_TRANSPOSE4_PS(Y,F,G,H);
472 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
473 VV = _mm_macc_ps(vfeps,Fp,Y);
474 vvdw6 = _mm_mul_ps(c6_00,VV);
475 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
476 fvdw6 = _mm_mul_ps(c6_00,FF);
478 /* CUBIC SPLINE TABLE REPULSION */
479 vfitab = _mm_add_epi32(vfitab,ifour);
480 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
481 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
482 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
483 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
484 _MM_TRANSPOSE4_PS(Y,F,G,H);
485 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
486 VV = _mm_macc_ps(vfeps,Fp,Y);
487 vvdw12 = _mm_mul_ps(c12_00,VV);
488 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
489 fvdw12 = _mm_mul_ps(c12_00,FF);
490 vvdw = _mm_add_ps(vvdw12,vvdw6);
491 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velec = _mm_andnot_ps(dummy_mask,velec);
495 velecsum = _mm_add_ps(velecsum,velec);
496 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
497 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
499 fscal = _mm_add_ps(felec,fvdw);
501 fscal = _mm_andnot_ps(dummy_mask,fscal);
503 /* Update vectorial force */
504 fix0 = _mm_macc_ps(dx00,fscal,fix0);
505 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
506 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
508 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
509 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
510 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 /* Compute parameters for interactions between i and j atoms */
517 qq10 = _mm_mul_ps(iq1,jq0);
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
521 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_andnot_ps(dummy_mask,velec);
525 velecsum = _mm_add_ps(velecsum,velec);
529 fscal = _mm_andnot_ps(dummy_mask,fscal);
531 /* Update vectorial force */
532 fix1 = _mm_macc_ps(dx10,fscal,fix1);
533 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
534 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
536 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
537 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
538 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 /* Compute parameters for interactions between i and j atoms */
545 qq20 = _mm_mul_ps(iq2,jq0);
547 /* REACTION-FIELD ELECTROSTATICS */
548 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
549 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velec = _mm_andnot_ps(dummy_mask,velec);
553 velecsum = _mm_add_ps(velecsum,velec);
557 fscal = _mm_andnot_ps(dummy_mask,fscal);
559 /* Update vectorial force */
560 fix2 = _mm_macc_ps(dx20,fscal,fix2);
561 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
562 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
564 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
565 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
566 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
568 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
569 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
570 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
571 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
573 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
575 /* Inner loop uses 141 flops */
578 /* End of innermost loop */
580 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
581 f+i_coord_offset,fshift+i_shift_offset);
584 /* Update potential energies */
585 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
586 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
588 /* Increment number of inner iterations */
589 inneriter += j_index_end - j_index_start;
591 /* Outer loop uses 20 flops */
594 /* Increment number of outer iterations */
597 /* Update outer/inner flops */
599 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*141);
602 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_128_fma_single
603 * Electrostatics interaction: ReactionField
604 * VdW interaction: CubicSplineTable
605 * Geometry: Water3-Particle
606 * Calculate force/pot: Force
609 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_128_fma_single
610 (t_nblist * gmx_restrict nlist,
611 rvec * gmx_restrict xx,
612 rvec * gmx_restrict ff,
613 t_forcerec * gmx_restrict fr,
614 t_mdatoms * gmx_restrict mdatoms,
615 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
616 t_nrnb * gmx_restrict nrnb)
618 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
619 * just 0 for non-waters.
620 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
621 * jnr indices corresponding to data put in the four positions in the SIMD register.
623 int i_shift_offset,i_coord_offset,outeriter,inneriter;
624 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
625 int jnrA,jnrB,jnrC,jnrD;
626 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
627 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
628 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
630 real *shiftvec,*fshift,*x,*f;
631 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
633 __m128 fscal,rcutoff,rcutoff2,jidxall;
635 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
637 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
639 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
640 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
641 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
642 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
643 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
644 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
645 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
648 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
651 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
652 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
654 __m128i ifour = _mm_set1_epi32(4);
655 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
657 __m128 dummy_mask,cutoff_mask;
658 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
659 __m128 one = _mm_set1_ps(1.0);
660 __m128 two = _mm_set1_ps(2.0);
666 jindex = nlist->jindex;
668 shiftidx = nlist->shift;
670 shiftvec = fr->shift_vec[0];
671 fshift = fr->fshift[0];
672 facel = _mm_set1_ps(fr->epsfac);
673 charge = mdatoms->chargeA;
674 krf = _mm_set1_ps(fr->ic->k_rf);
675 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
676 crf = _mm_set1_ps(fr->ic->c_rf);
677 nvdwtype = fr->ntype;
679 vdwtype = mdatoms->typeA;
681 vftab = kernel_data->table_vdw->data;
682 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
684 /* Setup water-specific parameters */
685 inr = nlist->iinr[0];
686 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
687 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
688 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
689 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
691 /* Avoid stupid compiler warnings */
692 jnrA = jnrB = jnrC = jnrD = 0;
701 for(iidx=0;iidx<4*DIM;iidx++)
706 /* Start outer loop over neighborlists */
707 for(iidx=0; iidx<nri; iidx++)
709 /* Load shift vector for this list */
710 i_shift_offset = DIM*shiftidx[iidx];
712 /* Load limits for loop over neighbors */
713 j_index_start = jindex[iidx];
714 j_index_end = jindex[iidx+1];
716 /* Get outer coordinate index */
718 i_coord_offset = DIM*inr;
720 /* Load i particle coords and add shift vector */
721 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
722 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
724 fix0 = _mm_setzero_ps();
725 fiy0 = _mm_setzero_ps();
726 fiz0 = _mm_setzero_ps();
727 fix1 = _mm_setzero_ps();
728 fiy1 = _mm_setzero_ps();
729 fiz1 = _mm_setzero_ps();
730 fix2 = _mm_setzero_ps();
731 fiy2 = _mm_setzero_ps();
732 fiz2 = _mm_setzero_ps();
734 /* Start inner kernel loop */
735 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
738 /* Get j neighbor index, and coordinate index */
743 j_coord_offsetA = DIM*jnrA;
744 j_coord_offsetB = DIM*jnrB;
745 j_coord_offsetC = DIM*jnrC;
746 j_coord_offsetD = DIM*jnrD;
748 /* load j atom coordinates */
749 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
750 x+j_coord_offsetC,x+j_coord_offsetD,
753 /* Calculate displacement vector */
754 dx00 = _mm_sub_ps(ix0,jx0);
755 dy00 = _mm_sub_ps(iy0,jy0);
756 dz00 = _mm_sub_ps(iz0,jz0);
757 dx10 = _mm_sub_ps(ix1,jx0);
758 dy10 = _mm_sub_ps(iy1,jy0);
759 dz10 = _mm_sub_ps(iz1,jz0);
760 dx20 = _mm_sub_ps(ix2,jx0);
761 dy20 = _mm_sub_ps(iy2,jy0);
762 dz20 = _mm_sub_ps(iz2,jz0);
764 /* Calculate squared distance and things based on it */
765 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
766 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
767 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
769 rinv00 = gmx_mm_invsqrt_ps(rsq00);
770 rinv10 = gmx_mm_invsqrt_ps(rsq10);
771 rinv20 = gmx_mm_invsqrt_ps(rsq20);
773 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
774 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
775 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
777 /* Load parameters for j particles */
778 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
779 charge+jnrC+0,charge+jnrD+0);
780 vdwjidx0A = 2*vdwtype[jnrA+0];
781 vdwjidx0B = 2*vdwtype[jnrB+0];
782 vdwjidx0C = 2*vdwtype[jnrC+0];
783 vdwjidx0D = 2*vdwtype[jnrD+0];
785 fjx0 = _mm_setzero_ps();
786 fjy0 = _mm_setzero_ps();
787 fjz0 = _mm_setzero_ps();
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 r00 = _mm_mul_ps(rsq00,rinv00);
795 /* Compute parameters for interactions between i and j atoms */
796 qq00 = _mm_mul_ps(iq0,jq0);
797 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
798 vdwparam+vdwioffset0+vdwjidx0B,
799 vdwparam+vdwioffset0+vdwjidx0C,
800 vdwparam+vdwioffset0+vdwjidx0D,
803 /* Calculate table index by multiplying r with table scale and truncate to integer */
804 rt = _mm_mul_ps(r00,vftabscale);
805 vfitab = _mm_cvttps_epi32(rt);
807 vfeps = _mm_frcz_ps(rt);
809 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
811 twovfeps = _mm_add_ps(vfeps,vfeps);
812 vfitab = _mm_slli_epi32(vfitab,3);
814 /* REACTION-FIELD ELECTROSTATICS */
815 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
817 /* CUBIC SPLINE TABLE DISPERSION */
818 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
819 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
820 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
821 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
822 _MM_TRANSPOSE4_PS(Y,F,G,H);
823 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
824 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
825 fvdw6 = _mm_mul_ps(c6_00,FF);
827 /* CUBIC SPLINE TABLE REPULSION */
828 vfitab = _mm_add_epi32(vfitab,ifour);
829 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
830 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
831 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
832 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
833 _MM_TRANSPOSE4_PS(Y,F,G,H);
834 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
835 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
836 fvdw12 = _mm_mul_ps(c12_00,FF);
837 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
839 fscal = _mm_add_ps(felec,fvdw);
841 /* Update vectorial force */
842 fix0 = _mm_macc_ps(dx00,fscal,fix0);
843 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
844 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
846 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
847 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
848 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 /* Compute parameters for interactions between i and j atoms */
855 qq10 = _mm_mul_ps(iq1,jq0);
857 /* REACTION-FIELD ELECTROSTATICS */
858 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
862 /* Update vectorial force */
863 fix1 = _mm_macc_ps(dx10,fscal,fix1);
864 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
865 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
867 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
868 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
869 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* Compute parameters for interactions between i and j atoms */
876 qq20 = _mm_mul_ps(iq2,jq0);
878 /* REACTION-FIELD ELECTROSTATICS */
879 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
883 /* Update vectorial force */
884 fix2 = _mm_macc_ps(dx20,fscal,fix2);
885 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
886 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
888 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
889 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
890 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
892 fjptrA = f+j_coord_offsetA;
893 fjptrB = f+j_coord_offsetB;
894 fjptrC = f+j_coord_offsetC;
895 fjptrD = f+j_coord_offsetD;
897 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
899 /* Inner loop uses 117 flops */
905 /* Get j neighbor index, and coordinate index */
906 jnrlistA = jjnr[jidx];
907 jnrlistB = jjnr[jidx+1];
908 jnrlistC = jjnr[jidx+2];
909 jnrlistD = jjnr[jidx+3];
910 /* Sign of each element will be negative for non-real atoms.
911 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
912 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
914 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
915 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
916 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
917 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
918 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
919 j_coord_offsetA = DIM*jnrA;
920 j_coord_offsetB = DIM*jnrB;
921 j_coord_offsetC = DIM*jnrC;
922 j_coord_offsetD = DIM*jnrD;
924 /* load j atom coordinates */
925 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
926 x+j_coord_offsetC,x+j_coord_offsetD,
929 /* Calculate displacement vector */
930 dx00 = _mm_sub_ps(ix0,jx0);
931 dy00 = _mm_sub_ps(iy0,jy0);
932 dz00 = _mm_sub_ps(iz0,jz0);
933 dx10 = _mm_sub_ps(ix1,jx0);
934 dy10 = _mm_sub_ps(iy1,jy0);
935 dz10 = _mm_sub_ps(iz1,jz0);
936 dx20 = _mm_sub_ps(ix2,jx0);
937 dy20 = _mm_sub_ps(iy2,jy0);
938 dz20 = _mm_sub_ps(iz2,jz0);
940 /* Calculate squared distance and things based on it */
941 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
942 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
943 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
945 rinv00 = gmx_mm_invsqrt_ps(rsq00);
946 rinv10 = gmx_mm_invsqrt_ps(rsq10);
947 rinv20 = gmx_mm_invsqrt_ps(rsq20);
949 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
950 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
951 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
953 /* Load parameters for j particles */
954 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
955 charge+jnrC+0,charge+jnrD+0);
956 vdwjidx0A = 2*vdwtype[jnrA+0];
957 vdwjidx0B = 2*vdwtype[jnrB+0];
958 vdwjidx0C = 2*vdwtype[jnrC+0];
959 vdwjidx0D = 2*vdwtype[jnrD+0];
961 fjx0 = _mm_setzero_ps();
962 fjy0 = _mm_setzero_ps();
963 fjz0 = _mm_setzero_ps();
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 r00 = _mm_mul_ps(rsq00,rinv00);
970 r00 = _mm_andnot_ps(dummy_mask,r00);
972 /* Compute parameters for interactions between i and j atoms */
973 qq00 = _mm_mul_ps(iq0,jq0);
974 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
975 vdwparam+vdwioffset0+vdwjidx0B,
976 vdwparam+vdwioffset0+vdwjidx0C,
977 vdwparam+vdwioffset0+vdwjidx0D,
980 /* Calculate table index by multiplying r with table scale and truncate to integer */
981 rt = _mm_mul_ps(r00,vftabscale);
982 vfitab = _mm_cvttps_epi32(rt);
984 vfeps = _mm_frcz_ps(rt);
986 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
988 twovfeps = _mm_add_ps(vfeps,vfeps);
989 vfitab = _mm_slli_epi32(vfitab,3);
991 /* REACTION-FIELD ELECTROSTATICS */
992 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
994 /* CUBIC SPLINE TABLE DISPERSION */
995 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
996 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
997 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
998 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
999 _MM_TRANSPOSE4_PS(Y,F,G,H);
1000 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1001 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1002 fvdw6 = _mm_mul_ps(c6_00,FF);
1004 /* CUBIC SPLINE TABLE REPULSION */
1005 vfitab = _mm_add_epi32(vfitab,ifour);
1006 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1007 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1008 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1009 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1010 _MM_TRANSPOSE4_PS(Y,F,G,H);
1011 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1012 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1013 fvdw12 = _mm_mul_ps(c12_00,FF);
1014 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1016 fscal = _mm_add_ps(felec,fvdw);
1018 fscal = _mm_andnot_ps(dummy_mask,fscal);
1020 /* Update vectorial force */
1021 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1022 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1023 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1025 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1026 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1027 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1029 /**************************
1030 * CALCULATE INTERACTIONS *
1031 **************************/
1033 /* Compute parameters for interactions between i and j atoms */
1034 qq10 = _mm_mul_ps(iq1,jq0);
1036 /* REACTION-FIELD ELECTROSTATICS */
1037 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1041 fscal = _mm_andnot_ps(dummy_mask,fscal);
1043 /* Update vectorial force */
1044 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1045 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1046 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1048 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1049 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1050 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 /* Compute parameters for interactions between i and j atoms */
1057 qq20 = _mm_mul_ps(iq2,jq0);
1059 /* REACTION-FIELD ELECTROSTATICS */
1060 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1064 fscal = _mm_andnot_ps(dummy_mask,fscal);
1066 /* Update vectorial force */
1067 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1068 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1069 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1071 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1072 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1073 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1075 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1076 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1077 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1078 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1080 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1082 /* Inner loop uses 118 flops */
1085 /* End of innermost loop */
1087 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1088 f+i_coord_offset,fshift+i_shift_offset);
1090 /* Increment number of inner iterations */
1091 inneriter += j_index_end - j_index_start;
1093 /* Outer loop uses 18 flops */
1096 /* Increment number of outer iterations */
1099 /* Update outer/inner flops */
1101 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);