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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_sse4_1_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_sse4_1_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 SSE, 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 tx,ty,tz,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,vftabscale,Y,F,G,H,Heps,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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
141 rcutoff_scalar = fr->rcoulomb;
142 rcutoff = _mm_set1_ps(rcutoff_scalar);
143 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm_setzero_ps();
179 fiy0 = _mm_setzero_ps();
180 fiz0 = _mm_setzero_ps();
181 fix1 = _mm_setzero_ps();
182 fiy1 = _mm_setzero_ps();
183 fiz1 = _mm_setzero_ps();
184 fix2 = _mm_setzero_ps();
185 fiy2 = _mm_setzero_ps();
186 fiz2 = _mm_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm_setzero_ps();
190 vvdwsum = _mm_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
211 /* Calculate displacement vector */
212 dx00 = _mm_sub_ps(ix0,jx0);
213 dy00 = _mm_sub_ps(iy0,jy0);
214 dz00 = _mm_sub_ps(iz0,jz0);
215 dx10 = _mm_sub_ps(ix1,jx0);
216 dy10 = _mm_sub_ps(iy1,jy0);
217 dz10 = _mm_sub_ps(iz1,jz0);
218 dx20 = _mm_sub_ps(ix2,jx0);
219 dy20 = _mm_sub_ps(iy2,jy0);
220 dz20 = _mm_sub_ps(iz2,jz0);
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
224 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
225 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
227 rinv00 = gmx_mm_invsqrt_ps(rsq00);
228 rinv10 = gmx_mm_invsqrt_ps(rsq10);
229 rinv20 = gmx_mm_invsqrt_ps(rsq20);
231 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
232 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
233 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
235 /* Load parameters for j particles */
236 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
237 charge+jnrC+0,charge+jnrD+0);
238 vdwjidx0A = 2*vdwtype[jnrA+0];
239 vdwjidx0B = 2*vdwtype[jnrB+0];
240 vdwjidx0C = 2*vdwtype[jnrC+0];
241 vdwjidx0D = 2*vdwtype[jnrD+0];
243 fjx0 = _mm_setzero_ps();
244 fjy0 = _mm_setzero_ps();
245 fjz0 = _mm_setzero_ps();
247 /**************************
248 * CALCULATE INTERACTIONS *
249 **************************/
251 if (gmx_mm_any_lt(rsq00,rcutoff2))
254 r00 = _mm_mul_ps(rsq00,rinv00);
256 /* Compute parameters for interactions between i and j atoms */
257 qq00 = _mm_mul_ps(iq0,jq0);
258 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
259 vdwparam+vdwioffset0+vdwjidx0B,
260 vdwparam+vdwioffset0+vdwjidx0C,
261 vdwparam+vdwioffset0+vdwjidx0D,
264 /* Calculate table index by multiplying r with table scale and truncate to integer */
265 rt = _mm_mul_ps(r00,vftabscale);
266 vfitab = _mm_cvttps_epi32(rt);
267 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
268 vfitab = _mm_slli_epi32(vfitab,3);
270 /* REACTION-FIELD ELECTROSTATICS */
271 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
272 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
274 /* CUBIC SPLINE TABLE DISPERSION */
275 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
276 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
277 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
278 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
279 _MM_TRANSPOSE4_PS(Y,F,G,H);
280 Heps = _mm_mul_ps(vfeps,H);
281 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
282 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
283 vvdw6 = _mm_mul_ps(c6_00,VV);
284 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
285 fvdw6 = _mm_mul_ps(c6_00,FF);
287 /* CUBIC SPLINE TABLE REPULSION */
288 vfitab = _mm_add_epi32(vfitab,ifour);
289 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
290 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
291 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
292 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
293 _MM_TRANSPOSE4_PS(Y,F,G,H);
294 Heps = _mm_mul_ps(vfeps,H);
295 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
296 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
297 vvdw12 = _mm_mul_ps(c12_00,VV);
298 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
299 fvdw12 = _mm_mul_ps(c12_00,FF);
300 vvdw = _mm_add_ps(vvdw12,vvdw6);
301 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
303 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velec = _mm_and_ps(velec,cutoff_mask);
307 velecsum = _mm_add_ps(velecsum,velec);
308 vvdw = _mm_and_ps(vvdw,cutoff_mask);
309 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
311 fscal = _mm_add_ps(felec,fvdw);
313 fscal = _mm_and_ps(fscal,cutoff_mask);
315 /* Calculate temporary vectorial force */
316 tx = _mm_mul_ps(fscal,dx00);
317 ty = _mm_mul_ps(fscal,dy00);
318 tz = _mm_mul_ps(fscal,dz00);
320 /* Update vectorial force */
321 fix0 = _mm_add_ps(fix0,tx);
322 fiy0 = _mm_add_ps(fiy0,ty);
323 fiz0 = _mm_add_ps(fiz0,tz);
325 fjx0 = _mm_add_ps(fjx0,tx);
326 fjy0 = _mm_add_ps(fjy0,ty);
327 fjz0 = _mm_add_ps(fjz0,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 if (gmx_mm_any_lt(rsq10,rcutoff2))
338 /* Compute parameters for interactions between i and j atoms */
339 qq10 = _mm_mul_ps(iq1,jq0);
341 /* REACTION-FIELD ELECTROSTATICS */
342 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
343 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
345 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velec = _mm_and_ps(velec,cutoff_mask);
349 velecsum = _mm_add_ps(velecsum,velec);
353 fscal = _mm_and_ps(fscal,cutoff_mask);
355 /* Calculate temporary vectorial force */
356 tx = _mm_mul_ps(fscal,dx10);
357 ty = _mm_mul_ps(fscal,dy10);
358 tz = _mm_mul_ps(fscal,dz10);
360 /* Update vectorial force */
361 fix1 = _mm_add_ps(fix1,tx);
362 fiy1 = _mm_add_ps(fiy1,ty);
363 fiz1 = _mm_add_ps(fiz1,tz);
365 fjx0 = _mm_add_ps(fjx0,tx);
366 fjy0 = _mm_add_ps(fjy0,ty);
367 fjz0 = _mm_add_ps(fjz0,tz);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 if (gmx_mm_any_lt(rsq20,rcutoff2))
378 /* Compute parameters for interactions between i and j atoms */
379 qq20 = _mm_mul_ps(iq2,jq0);
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
383 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
385 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_and_ps(velec,cutoff_mask);
389 velecsum = _mm_add_ps(velecsum,velec);
393 fscal = _mm_and_ps(fscal,cutoff_mask);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_ps(fscal,dx20);
397 ty = _mm_mul_ps(fscal,dy20);
398 tz = _mm_mul_ps(fscal,dz20);
400 /* Update vectorial force */
401 fix2 = _mm_add_ps(fix2,tx);
402 fiy2 = _mm_add_ps(fiy2,ty);
403 fiz2 = _mm_add_ps(fiz2,tz);
405 fjx0 = _mm_add_ps(fjx0,tx);
406 fjy0 = _mm_add_ps(fjy0,ty);
407 fjz0 = _mm_add_ps(fjz0,tz);
411 fjptrA = f+j_coord_offsetA;
412 fjptrB = f+j_coord_offsetB;
413 fjptrC = f+j_coord_offsetC;
414 fjptrD = f+j_coord_offsetD;
416 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
418 /* Inner loop uses 144 flops */
424 /* Get j neighbor index, and coordinate index */
425 jnrlistA = jjnr[jidx];
426 jnrlistB = jjnr[jidx+1];
427 jnrlistC = jjnr[jidx+2];
428 jnrlistD = jjnr[jidx+3];
429 /* Sign of each element will be negative for non-real atoms.
430 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
431 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
433 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
434 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
435 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
436 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
437 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
438 j_coord_offsetA = DIM*jnrA;
439 j_coord_offsetB = DIM*jnrB;
440 j_coord_offsetC = DIM*jnrC;
441 j_coord_offsetD = DIM*jnrD;
443 /* load j atom coordinates */
444 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
445 x+j_coord_offsetC,x+j_coord_offsetD,
448 /* Calculate displacement vector */
449 dx00 = _mm_sub_ps(ix0,jx0);
450 dy00 = _mm_sub_ps(iy0,jy0);
451 dz00 = _mm_sub_ps(iz0,jz0);
452 dx10 = _mm_sub_ps(ix1,jx0);
453 dy10 = _mm_sub_ps(iy1,jy0);
454 dz10 = _mm_sub_ps(iz1,jz0);
455 dx20 = _mm_sub_ps(ix2,jx0);
456 dy20 = _mm_sub_ps(iy2,jy0);
457 dz20 = _mm_sub_ps(iz2,jz0);
459 /* Calculate squared distance and things based on it */
460 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
461 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
462 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
464 rinv00 = gmx_mm_invsqrt_ps(rsq00);
465 rinv10 = gmx_mm_invsqrt_ps(rsq10);
466 rinv20 = gmx_mm_invsqrt_ps(rsq20);
468 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
469 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
470 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
472 /* Load parameters for j particles */
473 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
474 charge+jnrC+0,charge+jnrD+0);
475 vdwjidx0A = 2*vdwtype[jnrA+0];
476 vdwjidx0B = 2*vdwtype[jnrB+0];
477 vdwjidx0C = 2*vdwtype[jnrC+0];
478 vdwjidx0D = 2*vdwtype[jnrD+0];
480 fjx0 = _mm_setzero_ps();
481 fjy0 = _mm_setzero_ps();
482 fjz0 = _mm_setzero_ps();
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 if (gmx_mm_any_lt(rsq00,rcutoff2))
491 r00 = _mm_mul_ps(rsq00,rinv00);
492 r00 = _mm_andnot_ps(dummy_mask,r00);
494 /* Compute parameters for interactions between i and j atoms */
495 qq00 = _mm_mul_ps(iq0,jq0);
496 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
497 vdwparam+vdwioffset0+vdwjidx0B,
498 vdwparam+vdwioffset0+vdwjidx0C,
499 vdwparam+vdwioffset0+vdwjidx0D,
502 /* Calculate table index by multiplying r with table scale and truncate to integer */
503 rt = _mm_mul_ps(r00,vftabscale);
504 vfitab = _mm_cvttps_epi32(rt);
505 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
506 vfitab = _mm_slli_epi32(vfitab,3);
508 /* REACTION-FIELD ELECTROSTATICS */
509 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
510 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
512 /* CUBIC SPLINE TABLE DISPERSION */
513 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
514 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
515 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
516 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
517 _MM_TRANSPOSE4_PS(Y,F,G,H);
518 Heps = _mm_mul_ps(vfeps,H);
519 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
520 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
521 vvdw6 = _mm_mul_ps(c6_00,VV);
522 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
523 fvdw6 = _mm_mul_ps(c6_00,FF);
525 /* CUBIC SPLINE TABLE REPULSION */
526 vfitab = _mm_add_epi32(vfitab,ifour);
527 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
528 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
529 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
530 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
531 _MM_TRANSPOSE4_PS(Y,F,G,H);
532 Heps = _mm_mul_ps(vfeps,H);
533 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
534 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
535 vvdw12 = _mm_mul_ps(c12_00,VV);
536 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
537 fvdw12 = _mm_mul_ps(c12_00,FF);
538 vvdw = _mm_add_ps(vvdw12,vvdw6);
539 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
541 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm_and_ps(velec,cutoff_mask);
545 velec = _mm_andnot_ps(dummy_mask,velec);
546 velecsum = _mm_add_ps(velecsum,velec);
547 vvdw = _mm_and_ps(vvdw,cutoff_mask);
548 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
549 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
551 fscal = _mm_add_ps(felec,fvdw);
553 fscal = _mm_and_ps(fscal,cutoff_mask);
555 fscal = _mm_andnot_ps(dummy_mask,fscal);
557 /* Calculate temporary vectorial force */
558 tx = _mm_mul_ps(fscal,dx00);
559 ty = _mm_mul_ps(fscal,dy00);
560 tz = _mm_mul_ps(fscal,dz00);
562 /* Update vectorial force */
563 fix0 = _mm_add_ps(fix0,tx);
564 fiy0 = _mm_add_ps(fiy0,ty);
565 fiz0 = _mm_add_ps(fiz0,tz);
567 fjx0 = _mm_add_ps(fjx0,tx);
568 fjy0 = _mm_add_ps(fjy0,ty);
569 fjz0 = _mm_add_ps(fjz0,tz);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 if (gmx_mm_any_lt(rsq10,rcutoff2))
580 /* Compute parameters for interactions between i and j atoms */
581 qq10 = _mm_mul_ps(iq1,jq0);
583 /* REACTION-FIELD ELECTROSTATICS */
584 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
585 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
587 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velec = _mm_and_ps(velec,cutoff_mask);
591 velec = _mm_andnot_ps(dummy_mask,velec);
592 velecsum = _mm_add_ps(velecsum,velec);
596 fscal = _mm_and_ps(fscal,cutoff_mask);
598 fscal = _mm_andnot_ps(dummy_mask,fscal);
600 /* Calculate temporary vectorial force */
601 tx = _mm_mul_ps(fscal,dx10);
602 ty = _mm_mul_ps(fscal,dy10);
603 tz = _mm_mul_ps(fscal,dz10);
605 /* Update vectorial force */
606 fix1 = _mm_add_ps(fix1,tx);
607 fiy1 = _mm_add_ps(fiy1,ty);
608 fiz1 = _mm_add_ps(fiz1,tz);
610 fjx0 = _mm_add_ps(fjx0,tx);
611 fjy0 = _mm_add_ps(fjy0,ty);
612 fjz0 = _mm_add_ps(fjz0,tz);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 if (gmx_mm_any_lt(rsq20,rcutoff2))
623 /* Compute parameters for interactions between i and j atoms */
624 qq20 = _mm_mul_ps(iq2,jq0);
626 /* REACTION-FIELD ELECTROSTATICS */
627 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
628 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
630 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velec = _mm_and_ps(velec,cutoff_mask);
634 velec = _mm_andnot_ps(dummy_mask,velec);
635 velecsum = _mm_add_ps(velecsum,velec);
639 fscal = _mm_and_ps(fscal,cutoff_mask);
641 fscal = _mm_andnot_ps(dummy_mask,fscal);
643 /* Calculate temporary vectorial force */
644 tx = _mm_mul_ps(fscal,dx20);
645 ty = _mm_mul_ps(fscal,dy20);
646 tz = _mm_mul_ps(fscal,dz20);
648 /* Update vectorial force */
649 fix2 = _mm_add_ps(fix2,tx);
650 fiy2 = _mm_add_ps(fiy2,ty);
651 fiz2 = _mm_add_ps(fiz2,tz);
653 fjx0 = _mm_add_ps(fjx0,tx);
654 fjy0 = _mm_add_ps(fjy0,ty);
655 fjz0 = _mm_add_ps(fjz0,tz);
659 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
660 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
661 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
662 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
664 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
666 /* Inner loop uses 145 flops */
669 /* End of innermost loop */
671 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
672 f+i_coord_offset,fshift+i_shift_offset);
675 /* Update potential energies */
676 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
677 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
679 /* Increment number of inner iterations */
680 inneriter += j_index_end - j_index_start;
682 /* Outer loop uses 20 flops */
685 /* Increment number of outer iterations */
688 /* Update outer/inner flops */
690 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
693 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse4_1_single
694 * Electrostatics interaction: ReactionField
695 * VdW interaction: CubicSplineTable
696 * Geometry: Water3-Particle
697 * Calculate force/pot: Force
700 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse4_1_single
701 (t_nblist * gmx_restrict nlist,
702 rvec * gmx_restrict xx,
703 rvec * gmx_restrict ff,
704 t_forcerec * gmx_restrict fr,
705 t_mdatoms * gmx_restrict mdatoms,
706 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
707 t_nrnb * gmx_restrict nrnb)
709 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
710 * just 0 for non-waters.
711 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
712 * jnr indices corresponding to data put in the four positions in the SIMD register.
714 int i_shift_offset,i_coord_offset,outeriter,inneriter;
715 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
716 int jnrA,jnrB,jnrC,jnrD;
717 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
718 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
719 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
721 real *shiftvec,*fshift,*x,*f;
722 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
724 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
726 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
728 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
730 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
731 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
732 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
733 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
734 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
735 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
736 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
739 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
742 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
743 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
745 __m128i ifour = _mm_set1_epi32(4);
746 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
748 __m128 dummy_mask,cutoff_mask;
749 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
750 __m128 one = _mm_set1_ps(1.0);
751 __m128 two = _mm_set1_ps(2.0);
757 jindex = nlist->jindex;
759 shiftidx = nlist->shift;
761 shiftvec = fr->shift_vec[0];
762 fshift = fr->fshift[0];
763 facel = _mm_set1_ps(fr->epsfac);
764 charge = mdatoms->chargeA;
765 krf = _mm_set1_ps(fr->ic->k_rf);
766 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
767 crf = _mm_set1_ps(fr->ic->c_rf);
768 nvdwtype = fr->ntype;
770 vdwtype = mdatoms->typeA;
772 vftab = kernel_data->table_vdw->data;
773 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
775 /* Setup water-specific parameters */
776 inr = nlist->iinr[0];
777 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
778 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
779 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
780 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
782 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
783 rcutoff_scalar = fr->rcoulomb;
784 rcutoff = _mm_set1_ps(rcutoff_scalar);
785 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
787 /* Avoid stupid compiler warnings */
788 jnrA = jnrB = jnrC = jnrD = 0;
797 for(iidx=0;iidx<4*DIM;iidx++)
802 /* Start outer loop over neighborlists */
803 for(iidx=0; iidx<nri; iidx++)
805 /* Load shift vector for this list */
806 i_shift_offset = DIM*shiftidx[iidx];
808 /* Load limits for loop over neighbors */
809 j_index_start = jindex[iidx];
810 j_index_end = jindex[iidx+1];
812 /* Get outer coordinate index */
814 i_coord_offset = DIM*inr;
816 /* Load i particle coords and add shift vector */
817 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
818 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
820 fix0 = _mm_setzero_ps();
821 fiy0 = _mm_setzero_ps();
822 fiz0 = _mm_setzero_ps();
823 fix1 = _mm_setzero_ps();
824 fiy1 = _mm_setzero_ps();
825 fiz1 = _mm_setzero_ps();
826 fix2 = _mm_setzero_ps();
827 fiy2 = _mm_setzero_ps();
828 fiz2 = _mm_setzero_ps();
830 /* Start inner kernel loop */
831 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
834 /* Get j neighbor index, and coordinate index */
839 j_coord_offsetA = DIM*jnrA;
840 j_coord_offsetB = DIM*jnrB;
841 j_coord_offsetC = DIM*jnrC;
842 j_coord_offsetD = DIM*jnrD;
844 /* load j atom coordinates */
845 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
846 x+j_coord_offsetC,x+j_coord_offsetD,
849 /* Calculate displacement vector */
850 dx00 = _mm_sub_ps(ix0,jx0);
851 dy00 = _mm_sub_ps(iy0,jy0);
852 dz00 = _mm_sub_ps(iz0,jz0);
853 dx10 = _mm_sub_ps(ix1,jx0);
854 dy10 = _mm_sub_ps(iy1,jy0);
855 dz10 = _mm_sub_ps(iz1,jz0);
856 dx20 = _mm_sub_ps(ix2,jx0);
857 dy20 = _mm_sub_ps(iy2,jy0);
858 dz20 = _mm_sub_ps(iz2,jz0);
860 /* Calculate squared distance and things based on it */
861 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
862 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
863 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
865 rinv00 = gmx_mm_invsqrt_ps(rsq00);
866 rinv10 = gmx_mm_invsqrt_ps(rsq10);
867 rinv20 = gmx_mm_invsqrt_ps(rsq20);
869 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
870 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
871 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
873 /* Load parameters for j particles */
874 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
875 charge+jnrC+0,charge+jnrD+0);
876 vdwjidx0A = 2*vdwtype[jnrA+0];
877 vdwjidx0B = 2*vdwtype[jnrB+0];
878 vdwjidx0C = 2*vdwtype[jnrC+0];
879 vdwjidx0D = 2*vdwtype[jnrD+0];
881 fjx0 = _mm_setzero_ps();
882 fjy0 = _mm_setzero_ps();
883 fjz0 = _mm_setzero_ps();
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 if (gmx_mm_any_lt(rsq00,rcutoff2))
892 r00 = _mm_mul_ps(rsq00,rinv00);
894 /* Compute parameters for interactions between i and j atoms */
895 qq00 = _mm_mul_ps(iq0,jq0);
896 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
897 vdwparam+vdwioffset0+vdwjidx0B,
898 vdwparam+vdwioffset0+vdwjidx0C,
899 vdwparam+vdwioffset0+vdwjidx0D,
902 /* Calculate table index by multiplying r with table scale and truncate to integer */
903 rt = _mm_mul_ps(r00,vftabscale);
904 vfitab = _mm_cvttps_epi32(rt);
905 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
906 vfitab = _mm_slli_epi32(vfitab,3);
908 /* REACTION-FIELD ELECTROSTATICS */
909 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
911 /* CUBIC SPLINE TABLE DISPERSION */
912 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
913 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
914 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
915 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
916 _MM_TRANSPOSE4_PS(Y,F,G,H);
917 Heps = _mm_mul_ps(vfeps,H);
918 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
919 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
920 fvdw6 = _mm_mul_ps(c6_00,FF);
922 /* CUBIC SPLINE TABLE REPULSION */
923 vfitab = _mm_add_epi32(vfitab,ifour);
924 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
925 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
926 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
927 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
928 _MM_TRANSPOSE4_PS(Y,F,G,H);
929 Heps = _mm_mul_ps(vfeps,H);
930 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
931 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
932 fvdw12 = _mm_mul_ps(c12_00,FF);
933 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
935 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
937 fscal = _mm_add_ps(felec,fvdw);
939 fscal = _mm_and_ps(fscal,cutoff_mask);
941 /* Calculate temporary vectorial force */
942 tx = _mm_mul_ps(fscal,dx00);
943 ty = _mm_mul_ps(fscal,dy00);
944 tz = _mm_mul_ps(fscal,dz00);
946 /* Update vectorial force */
947 fix0 = _mm_add_ps(fix0,tx);
948 fiy0 = _mm_add_ps(fiy0,ty);
949 fiz0 = _mm_add_ps(fiz0,tz);
951 fjx0 = _mm_add_ps(fjx0,tx);
952 fjy0 = _mm_add_ps(fjy0,ty);
953 fjz0 = _mm_add_ps(fjz0,tz);
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 if (gmx_mm_any_lt(rsq10,rcutoff2))
964 /* Compute parameters for interactions between i and j atoms */
965 qq10 = _mm_mul_ps(iq1,jq0);
967 /* REACTION-FIELD ELECTROSTATICS */
968 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
970 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
974 fscal = _mm_and_ps(fscal,cutoff_mask);
976 /* Calculate temporary vectorial force */
977 tx = _mm_mul_ps(fscal,dx10);
978 ty = _mm_mul_ps(fscal,dy10);
979 tz = _mm_mul_ps(fscal,dz10);
981 /* Update vectorial force */
982 fix1 = _mm_add_ps(fix1,tx);
983 fiy1 = _mm_add_ps(fiy1,ty);
984 fiz1 = _mm_add_ps(fiz1,tz);
986 fjx0 = _mm_add_ps(fjx0,tx);
987 fjy0 = _mm_add_ps(fjy0,ty);
988 fjz0 = _mm_add_ps(fjz0,tz);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 if (gmx_mm_any_lt(rsq20,rcutoff2))
999 /* Compute parameters for interactions between i and j atoms */
1000 qq20 = _mm_mul_ps(iq2,jq0);
1002 /* REACTION-FIELD ELECTROSTATICS */
1003 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1005 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1009 fscal = _mm_and_ps(fscal,cutoff_mask);
1011 /* Calculate temporary vectorial force */
1012 tx = _mm_mul_ps(fscal,dx20);
1013 ty = _mm_mul_ps(fscal,dy20);
1014 tz = _mm_mul_ps(fscal,dz20);
1016 /* Update vectorial force */
1017 fix2 = _mm_add_ps(fix2,tx);
1018 fiy2 = _mm_add_ps(fiy2,ty);
1019 fiz2 = _mm_add_ps(fiz2,tz);
1021 fjx0 = _mm_add_ps(fjx0,tx);
1022 fjy0 = _mm_add_ps(fjy0,ty);
1023 fjz0 = _mm_add_ps(fjz0,tz);
1027 fjptrA = f+j_coord_offsetA;
1028 fjptrB = f+j_coord_offsetB;
1029 fjptrC = f+j_coord_offsetC;
1030 fjptrD = f+j_coord_offsetD;
1032 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1034 /* Inner loop uses 117 flops */
1037 if(jidx<j_index_end)
1040 /* Get j neighbor index, and coordinate index */
1041 jnrlistA = jjnr[jidx];
1042 jnrlistB = jjnr[jidx+1];
1043 jnrlistC = jjnr[jidx+2];
1044 jnrlistD = jjnr[jidx+3];
1045 /* Sign of each element will be negative for non-real atoms.
1046 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1047 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1049 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1050 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1051 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1052 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1053 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1054 j_coord_offsetA = DIM*jnrA;
1055 j_coord_offsetB = DIM*jnrB;
1056 j_coord_offsetC = DIM*jnrC;
1057 j_coord_offsetD = DIM*jnrD;
1059 /* load j atom coordinates */
1060 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1061 x+j_coord_offsetC,x+j_coord_offsetD,
1064 /* Calculate displacement vector */
1065 dx00 = _mm_sub_ps(ix0,jx0);
1066 dy00 = _mm_sub_ps(iy0,jy0);
1067 dz00 = _mm_sub_ps(iz0,jz0);
1068 dx10 = _mm_sub_ps(ix1,jx0);
1069 dy10 = _mm_sub_ps(iy1,jy0);
1070 dz10 = _mm_sub_ps(iz1,jz0);
1071 dx20 = _mm_sub_ps(ix2,jx0);
1072 dy20 = _mm_sub_ps(iy2,jy0);
1073 dz20 = _mm_sub_ps(iz2,jz0);
1075 /* Calculate squared distance and things based on it */
1076 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1077 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1078 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1080 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1081 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1082 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1084 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1085 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1086 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1088 /* Load parameters for j particles */
1089 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1090 charge+jnrC+0,charge+jnrD+0);
1091 vdwjidx0A = 2*vdwtype[jnrA+0];
1092 vdwjidx0B = 2*vdwtype[jnrB+0];
1093 vdwjidx0C = 2*vdwtype[jnrC+0];
1094 vdwjidx0D = 2*vdwtype[jnrD+0];
1096 fjx0 = _mm_setzero_ps();
1097 fjy0 = _mm_setzero_ps();
1098 fjz0 = _mm_setzero_ps();
1100 /**************************
1101 * CALCULATE INTERACTIONS *
1102 **************************/
1104 if (gmx_mm_any_lt(rsq00,rcutoff2))
1107 r00 = _mm_mul_ps(rsq00,rinv00);
1108 r00 = _mm_andnot_ps(dummy_mask,r00);
1110 /* Compute parameters for interactions between i and j atoms */
1111 qq00 = _mm_mul_ps(iq0,jq0);
1112 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1113 vdwparam+vdwioffset0+vdwjidx0B,
1114 vdwparam+vdwioffset0+vdwjidx0C,
1115 vdwparam+vdwioffset0+vdwjidx0D,
1118 /* Calculate table index by multiplying r with table scale and truncate to integer */
1119 rt = _mm_mul_ps(r00,vftabscale);
1120 vfitab = _mm_cvttps_epi32(rt);
1121 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1122 vfitab = _mm_slli_epi32(vfitab,3);
1124 /* REACTION-FIELD ELECTROSTATICS */
1125 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1127 /* CUBIC SPLINE TABLE DISPERSION */
1128 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1129 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1130 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1131 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1132 _MM_TRANSPOSE4_PS(Y,F,G,H);
1133 Heps = _mm_mul_ps(vfeps,H);
1134 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1135 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1136 fvdw6 = _mm_mul_ps(c6_00,FF);
1138 /* CUBIC SPLINE TABLE REPULSION */
1139 vfitab = _mm_add_epi32(vfitab,ifour);
1140 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1141 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1142 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1143 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1144 _MM_TRANSPOSE4_PS(Y,F,G,H);
1145 Heps = _mm_mul_ps(vfeps,H);
1146 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1147 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1148 fvdw12 = _mm_mul_ps(c12_00,FF);
1149 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1151 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1153 fscal = _mm_add_ps(felec,fvdw);
1155 fscal = _mm_and_ps(fscal,cutoff_mask);
1157 fscal = _mm_andnot_ps(dummy_mask,fscal);
1159 /* Calculate temporary vectorial force */
1160 tx = _mm_mul_ps(fscal,dx00);
1161 ty = _mm_mul_ps(fscal,dy00);
1162 tz = _mm_mul_ps(fscal,dz00);
1164 /* Update vectorial force */
1165 fix0 = _mm_add_ps(fix0,tx);
1166 fiy0 = _mm_add_ps(fiy0,ty);
1167 fiz0 = _mm_add_ps(fiz0,tz);
1169 fjx0 = _mm_add_ps(fjx0,tx);
1170 fjy0 = _mm_add_ps(fjy0,ty);
1171 fjz0 = _mm_add_ps(fjz0,tz);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 if (gmx_mm_any_lt(rsq10,rcutoff2))
1182 /* Compute parameters for interactions between i and j atoms */
1183 qq10 = _mm_mul_ps(iq1,jq0);
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1188 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1192 fscal = _mm_and_ps(fscal,cutoff_mask);
1194 fscal = _mm_andnot_ps(dummy_mask,fscal);
1196 /* Calculate temporary vectorial force */
1197 tx = _mm_mul_ps(fscal,dx10);
1198 ty = _mm_mul_ps(fscal,dy10);
1199 tz = _mm_mul_ps(fscal,dz10);
1201 /* Update vectorial force */
1202 fix1 = _mm_add_ps(fix1,tx);
1203 fiy1 = _mm_add_ps(fiy1,ty);
1204 fiz1 = _mm_add_ps(fiz1,tz);
1206 fjx0 = _mm_add_ps(fjx0,tx);
1207 fjy0 = _mm_add_ps(fjy0,ty);
1208 fjz0 = _mm_add_ps(fjz0,tz);
1212 /**************************
1213 * CALCULATE INTERACTIONS *
1214 **************************/
1216 if (gmx_mm_any_lt(rsq20,rcutoff2))
1219 /* Compute parameters for interactions between i and j atoms */
1220 qq20 = _mm_mul_ps(iq2,jq0);
1222 /* REACTION-FIELD ELECTROSTATICS */
1223 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1225 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1229 fscal = _mm_and_ps(fscal,cutoff_mask);
1231 fscal = _mm_andnot_ps(dummy_mask,fscal);
1233 /* Calculate temporary vectorial force */
1234 tx = _mm_mul_ps(fscal,dx20);
1235 ty = _mm_mul_ps(fscal,dy20);
1236 tz = _mm_mul_ps(fscal,dz20);
1238 /* Update vectorial force */
1239 fix2 = _mm_add_ps(fix2,tx);
1240 fiy2 = _mm_add_ps(fiy2,ty);
1241 fiz2 = _mm_add_ps(fiz2,tz);
1243 fjx0 = _mm_add_ps(fjx0,tx);
1244 fjy0 = _mm_add_ps(fjy0,ty);
1245 fjz0 = _mm_add_ps(fjz0,tz);
1249 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1250 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1251 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1252 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1254 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1256 /* Inner loop uses 118 flops */
1259 /* End of innermost loop */
1261 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1262 f+i_coord_offset,fshift+i_shift_offset);
1264 /* Increment number of inner iterations */
1265 inneriter += j_index_end - j_index_start;
1267 /* Outer loop uses 18 flops */
1270 /* Increment number of outer iterations */
1273 /* Update outer/inner flops */
1275 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);