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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_sse4_1_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_sse4_1_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 SSE, 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 tx,ty,tz,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,vftabscale,Y,F,G,H,Heps,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 krf = _mm_set1_ps(fr->ic->k_rf);
126 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
127 crf = _mm_set1_ps(fr->ic->c_rf);
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_vdw->data;
133 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
138 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
139 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
143 rcutoff_scalar = fr->rcoulomb;
144 rcutoff = _mm_set1_ps(rcutoff_scalar);
145 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = jnrC = jnrD = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_ps();
181 fiy0 = _mm_setzero_ps();
182 fiz0 = _mm_setzero_ps();
183 fix1 = _mm_setzero_ps();
184 fiy1 = _mm_setzero_ps();
185 fiz1 = _mm_setzero_ps();
186 fix2 = _mm_setzero_ps();
187 fiy2 = _mm_setzero_ps();
188 fiz2 = _mm_setzero_ps();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_ps();
192 vvdwsum = _mm_setzero_ps();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
198 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
208 /* load j atom coordinates */
209 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_ps(ix0,jx0);
215 dy00 = _mm_sub_ps(iy0,jy0);
216 dz00 = _mm_sub_ps(iz0,jz0);
217 dx10 = _mm_sub_ps(ix1,jx0);
218 dy10 = _mm_sub_ps(iy1,jy0);
219 dz10 = _mm_sub_ps(iz1,jz0);
220 dx20 = _mm_sub_ps(ix2,jx0);
221 dy20 = _mm_sub_ps(iy2,jy0);
222 dz20 = _mm_sub_ps(iz2,jz0);
224 /* Calculate squared distance and things based on it */
225 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
226 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
227 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
229 rinv00 = gmx_mm_invsqrt_ps(rsq00);
230 rinv10 = gmx_mm_invsqrt_ps(rsq10);
231 rinv20 = gmx_mm_invsqrt_ps(rsq20);
233 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
234 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
235 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
237 /* Load parameters for j particles */
238 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
239 charge+jnrC+0,charge+jnrD+0);
240 vdwjidx0A = 2*vdwtype[jnrA+0];
241 vdwjidx0B = 2*vdwtype[jnrB+0];
242 vdwjidx0C = 2*vdwtype[jnrC+0];
243 vdwjidx0D = 2*vdwtype[jnrD+0];
245 fjx0 = _mm_setzero_ps();
246 fjy0 = _mm_setzero_ps();
247 fjz0 = _mm_setzero_ps();
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 if (gmx_mm_any_lt(rsq00,rcutoff2))
256 r00 = _mm_mul_ps(rsq00,rinv00);
258 /* Compute parameters for interactions between i and j atoms */
259 qq00 = _mm_mul_ps(iq0,jq0);
260 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
261 vdwparam+vdwioffset0+vdwjidx0B,
262 vdwparam+vdwioffset0+vdwjidx0C,
263 vdwparam+vdwioffset0+vdwjidx0D,
266 /* Calculate table index by multiplying r with table scale and truncate to integer */
267 rt = _mm_mul_ps(r00,vftabscale);
268 vfitab = _mm_cvttps_epi32(rt);
269 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
270 vfitab = _mm_slli_epi32(vfitab,3);
272 /* REACTION-FIELD ELECTROSTATICS */
273 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
274 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
276 /* CUBIC SPLINE TABLE DISPERSION */
277 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
278 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
279 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
280 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
281 _MM_TRANSPOSE4_PS(Y,F,G,H);
282 Heps = _mm_mul_ps(vfeps,H);
283 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
284 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
285 vvdw6 = _mm_mul_ps(c6_00,VV);
286 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
287 fvdw6 = _mm_mul_ps(c6_00,FF);
289 /* CUBIC SPLINE TABLE REPULSION */
290 vfitab = _mm_add_epi32(vfitab,ifour);
291 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
292 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
293 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
294 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
295 _MM_TRANSPOSE4_PS(Y,F,G,H);
296 Heps = _mm_mul_ps(vfeps,H);
297 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
298 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
299 vvdw12 = _mm_mul_ps(c12_00,VV);
300 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
301 fvdw12 = _mm_mul_ps(c12_00,FF);
302 vvdw = _mm_add_ps(vvdw12,vvdw6);
303 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
305 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velec = _mm_and_ps(velec,cutoff_mask);
309 velecsum = _mm_add_ps(velecsum,velec);
310 vvdw = _mm_and_ps(vvdw,cutoff_mask);
311 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
313 fscal = _mm_add_ps(felec,fvdw);
315 fscal = _mm_and_ps(fscal,cutoff_mask);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_ps(fscal,dx00);
319 ty = _mm_mul_ps(fscal,dy00);
320 tz = _mm_mul_ps(fscal,dz00);
322 /* Update vectorial force */
323 fix0 = _mm_add_ps(fix0,tx);
324 fiy0 = _mm_add_ps(fiy0,ty);
325 fiz0 = _mm_add_ps(fiz0,tz);
327 fjx0 = _mm_add_ps(fjx0,tx);
328 fjy0 = _mm_add_ps(fjy0,ty);
329 fjz0 = _mm_add_ps(fjz0,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 if (gmx_mm_any_lt(rsq10,rcutoff2))
340 /* Compute parameters for interactions between i and j atoms */
341 qq10 = _mm_mul_ps(iq1,jq0);
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
345 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
347 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velec = _mm_and_ps(velec,cutoff_mask);
351 velecsum = _mm_add_ps(velecsum,velec);
355 fscal = _mm_and_ps(fscal,cutoff_mask);
357 /* Calculate temporary vectorial force */
358 tx = _mm_mul_ps(fscal,dx10);
359 ty = _mm_mul_ps(fscal,dy10);
360 tz = _mm_mul_ps(fscal,dz10);
362 /* Update vectorial force */
363 fix1 = _mm_add_ps(fix1,tx);
364 fiy1 = _mm_add_ps(fiy1,ty);
365 fiz1 = _mm_add_ps(fiz1,tz);
367 fjx0 = _mm_add_ps(fjx0,tx);
368 fjy0 = _mm_add_ps(fjy0,ty);
369 fjz0 = _mm_add_ps(fjz0,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 if (gmx_mm_any_lt(rsq20,rcutoff2))
380 /* Compute parameters for interactions between i and j atoms */
381 qq20 = _mm_mul_ps(iq2,jq0);
383 /* REACTION-FIELD ELECTROSTATICS */
384 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
385 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
387 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velec = _mm_and_ps(velec,cutoff_mask);
391 velecsum = _mm_add_ps(velecsum,velec);
395 fscal = _mm_and_ps(fscal,cutoff_mask);
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_ps(fscal,dx20);
399 ty = _mm_mul_ps(fscal,dy20);
400 tz = _mm_mul_ps(fscal,dz20);
402 /* Update vectorial force */
403 fix2 = _mm_add_ps(fix2,tx);
404 fiy2 = _mm_add_ps(fiy2,ty);
405 fiz2 = _mm_add_ps(fiz2,tz);
407 fjx0 = _mm_add_ps(fjx0,tx);
408 fjy0 = _mm_add_ps(fjy0,ty);
409 fjz0 = _mm_add_ps(fjz0,tz);
413 fjptrA = f+j_coord_offsetA;
414 fjptrB = f+j_coord_offsetB;
415 fjptrC = f+j_coord_offsetC;
416 fjptrD = f+j_coord_offsetD;
418 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
420 /* Inner loop uses 144 flops */
426 /* Get j neighbor index, and coordinate index */
427 jnrlistA = jjnr[jidx];
428 jnrlistB = jjnr[jidx+1];
429 jnrlistC = jjnr[jidx+2];
430 jnrlistD = jjnr[jidx+3];
431 /* Sign of each element will be negative for non-real atoms.
432 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
433 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
435 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
436 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
437 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
438 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
439 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
440 j_coord_offsetA = DIM*jnrA;
441 j_coord_offsetB = DIM*jnrB;
442 j_coord_offsetC = DIM*jnrC;
443 j_coord_offsetD = DIM*jnrD;
445 /* load j atom coordinates */
446 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
447 x+j_coord_offsetC,x+j_coord_offsetD,
450 /* Calculate displacement vector */
451 dx00 = _mm_sub_ps(ix0,jx0);
452 dy00 = _mm_sub_ps(iy0,jy0);
453 dz00 = _mm_sub_ps(iz0,jz0);
454 dx10 = _mm_sub_ps(ix1,jx0);
455 dy10 = _mm_sub_ps(iy1,jy0);
456 dz10 = _mm_sub_ps(iz1,jz0);
457 dx20 = _mm_sub_ps(ix2,jx0);
458 dy20 = _mm_sub_ps(iy2,jy0);
459 dz20 = _mm_sub_ps(iz2,jz0);
461 /* Calculate squared distance and things based on it */
462 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
463 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
464 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
466 rinv00 = gmx_mm_invsqrt_ps(rsq00);
467 rinv10 = gmx_mm_invsqrt_ps(rsq10);
468 rinv20 = gmx_mm_invsqrt_ps(rsq20);
470 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
471 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
472 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
474 /* Load parameters for j particles */
475 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
476 charge+jnrC+0,charge+jnrD+0);
477 vdwjidx0A = 2*vdwtype[jnrA+0];
478 vdwjidx0B = 2*vdwtype[jnrB+0];
479 vdwjidx0C = 2*vdwtype[jnrC+0];
480 vdwjidx0D = 2*vdwtype[jnrD+0];
482 fjx0 = _mm_setzero_ps();
483 fjy0 = _mm_setzero_ps();
484 fjz0 = _mm_setzero_ps();
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 if (gmx_mm_any_lt(rsq00,rcutoff2))
493 r00 = _mm_mul_ps(rsq00,rinv00);
494 r00 = _mm_andnot_ps(dummy_mask,r00);
496 /* Compute parameters for interactions between i and j atoms */
497 qq00 = _mm_mul_ps(iq0,jq0);
498 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
499 vdwparam+vdwioffset0+vdwjidx0B,
500 vdwparam+vdwioffset0+vdwjidx0C,
501 vdwparam+vdwioffset0+vdwjidx0D,
504 /* Calculate table index by multiplying r with table scale and truncate to integer */
505 rt = _mm_mul_ps(r00,vftabscale);
506 vfitab = _mm_cvttps_epi32(rt);
507 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
508 vfitab = _mm_slli_epi32(vfitab,3);
510 /* REACTION-FIELD ELECTROSTATICS */
511 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
512 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
514 /* CUBIC SPLINE TABLE DISPERSION */
515 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
516 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
517 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
518 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
519 _MM_TRANSPOSE4_PS(Y,F,G,H);
520 Heps = _mm_mul_ps(vfeps,H);
521 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
522 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
523 vvdw6 = _mm_mul_ps(c6_00,VV);
524 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
525 fvdw6 = _mm_mul_ps(c6_00,FF);
527 /* CUBIC SPLINE TABLE REPULSION */
528 vfitab = _mm_add_epi32(vfitab,ifour);
529 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
530 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
531 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
532 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
533 _MM_TRANSPOSE4_PS(Y,F,G,H);
534 Heps = _mm_mul_ps(vfeps,H);
535 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
536 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
537 vvdw12 = _mm_mul_ps(c12_00,VV);
538 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
539 fvdw12 = _mm_mul_ps(c12_00,FF);
540 vvdw = _mm_add_ps(vvdw12,vvdw6);
541 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
543 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
545 /* Update potential sum for this i atom from the interaction with this j atom. */
546 velec = _mm_and_ps(velec,cutoff_mask);
547 velec = _mm_andnot_ps(dummy_mask,velec);
548 velecsum = _mm_add_ps(velecsum,velec);
549 vvdw = _mm_and_ps(vvdw,cutoff_mask);
550 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
551 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
553 fscal = _mm_add_ps(felec,fvdw);
555 fscal = _mm_and_ps(fscal,cutoff_mask);
557 fscal = _mm_andnot_ps(dummy_mask,fscal);
559 /* Calculate temporary vectorial force */
560 tx = _mm_mul_ps(fscal,dx00);
561 ty = _mm_mul_ps(fscal,dy00);
562 tz = _mm_mul_ps(fscal,dz00);
564 /* Update vectorial force */
565 fix0 = _mm_add_ps(fix0,tx);
566 fiy0 = _mm_add_ps(fiy0,ty);
567 fiz0 = _mm_add_ps(fiz0,tz);
569 fjx0 = _mm_add_ps(fjx0,tx);
570 fjy0 = _mm_add_ps(fjy0,ty);
571 fjz0 = _mm_add_ps(fjz0,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 if (gmx_mm_any_lt(rsq10,rcutoff2))
582 /* Compute parameters for interactions between i and j atoms */
583 qq10 = _mm_mul_ps(iq1,jq0);
585 /* REACTION-FIELD ELECTROSTATICS */
586 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
587 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
589 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _mm_and_ps(velec,cutoff_mask);
593 velec = _mm_andnot_ps(dummy_mask,velec);
594 velecsum = _mm_add_ps(velecsum,velec);
598 fscal = _mm_and_ps(fscal,cutoff_mask);
600 fscal = _mm_andnot_ps(dummy_mask,fscal);
602 /* Calculate temporary vectorial force */
603 tx = _mm_mul_ps(fscal,dx10);
604 ty = _mm_mul_ps(fscal,dy10);
605 tz = _mm_mul_ps(fscal,dz10);
607 /* Update vectorial force */
608 fix1 = _mm_add_ps(fix1,tx);
609 fiy1 = _mm_add_ps(fiy1,ty);
610 fiz1 = _mm_add_ps(fiz1,tz);
612 fjx0 = _mm_add_ps(fjx0,tx);
613 fjy0 = _mm_add_ps(fjy0,ty);
614 fjz0 = _mm_add_ps(fjz0,tz);
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 if (gmx_mm_any_lt(rsq20,rcutoff2))
625 /* Compute parameters for interactions between i and j atoms */
626 qq20 = _mm_mul_ps(iq2,jq0);
628 /* REACTION-FIELD ELECTROSTATICS */
629 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
630 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
632 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 velec = _mm_and_ps(velec,cutoff_mask);
636 velec = _mm_andnot_ps(dummy_mask,velec);
637 velecsum = _mm_add_ps(velecsum,velec);
641 fscal = _mm_and_ps(fscal,cutoff_mask);
643 fscal = _mm_andnot_ps(dummy_mask,fscal);
645 /* Calculate temporary vectorial force */
646 tx = _mm_mul_ps(fscal,dx20);
647 ty = _mm_mul_ps(fscal,dy20);
648 tz = _mm_mul_ps(fscal,dz20);
650 /* Update vectorial force */
651 fix2 = _mm_add_ps(fix2,tx);
652 fiy2 = _mm_add_ps(fiy2,ty);
653 fiz2 = _mm_add_ps(fiz2,tz);
655 fjx0 = _mm_add_ps(fjx0,tx);
656 fjy0 = _mm_add_ps(fjy0,ty);
657 fjz0 = _mm_add_ps(fjz0,tz);
661 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
662 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
663 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
664 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
666 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
668 /* Inner loop uses 145 flops */
671 /* End of innermost loop */
673 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
674 f+i_coord_offset,fshift+i_shift_offset);
677 /* Update potential energies */
678 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
679 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
681 /* Increment number of inner iterations */
682 inneriter += j_index_end - j_index_start;
684 /* Outer loop uses 20 flops */
687 /* Increment number of outer iterations */
690 /* Update outer/inner flops */
692 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
695 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse4_1_single
696 * Electrostatics interaction: ReactionField
697 * VdW interaction: CubicSplineTable
698 * Geometry: Water3-Particle
699 * Calculate force/pot: Force
702 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse4_1_single
703 (t_nblist * gmx_restrict nlist,
704 rvec * gmx_restrict xx,
705 rvec * gmx_restrict ff,
706 t_forcerec * gmx_restrict fr,
707 t_mdatoms * gmx_restrict mdatoms,
708 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
709 t_nrnb * gmx_restrict nrnb)
711 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
712 * just 0 for non-waters.
713 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
714 * jnr indices corresponding to data put in the four positions in the SIMD register.
716 int i_shift_offset,i_coord_offset,outeriter,inneriter;
717 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
718 int jnrA,jnrB,jnrC,jnrD;
719 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
720 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
721 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
723 real *shiftvec,*fshift,*x,*f;
724 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
726 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
728 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
730 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
732 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
733 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
734 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
735 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
736 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
737 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
738 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
741 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
744 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
745 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
747 __m128i ifour = _mm_set1_epi32(4);
748 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
750 __m128 dummy_mask,cutoff_mask;
751 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
752 __m128 one = _mm_set1_ps(1.0);
753 __m128 two = _mm_set1_ps(2.0);
759 jindex = nlist->jindex;
761 shiftidx = nlist->shift;
763 shiftvec = fr->shift_vec[0];
764 fshift = fr->fshift[0];
765 facel = _mm_set1_ps(fr->epsfac);
766 charge = mdatoms->chargeA;
767 krf = _mm_set1_ps(fr->ic->k_rf);
768 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
769 crf = _mm_set1_ps(fr->ic->c_rf);
770 nvdwtype = fr->ntype;
772 vdwtype = mdatoms->typeA;
774 vftab = kernel_data->table_vdw->data;
775 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
777 /* Setup water-specific parameters */
778 inr = nlist->iinr[0];
779 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
780 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
781 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
782 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
784 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
785 rcutoff_scalar = fr->rcoulomb;
786 rcutoff = _mm_set1_ps(rcutoff_scalar);
787 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
789 /* Avoid stupid compiler warnings */
790 jnrA = jnrB = jnrC = jnrD = 0;
799 for(iidx=0;iidx<4*DIM;iidx++)
804 /* Start outer loop over neighborlists */
805 for(iidx=0; iidx<nri; iidx++)
807 /* Load shift vector for this list */
808 i_shift_offset = DIM*shiftidx[iidx];
810 /* Load limits for loop over neighbors */
811 j_index_start = jindex[iidx];
812 j_index_end = jindex[iidx+1];
814 /* Get outer coordinate index */
816 i_coord_offset = DIM*inr;
818 /* Load i particle coords and add shift vector */
819 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
820 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
822 fix0 = _mm_setzero_ps();
823 fiy0 = _mm_setzero_ps();
824 fiz0 = _mm_setzero_ps();
825 fix1 = _mm_setzero_ps();
826 fiy1 = _mm_setzero_ps();
827 fiz1 = _mm_setzero_ps();
828 fix2 = _mm_setzero_ps();
829 fiy2 = _mm_setzero_ps();
830 fiz2 = _mm_setzero_ps();
832 /* Start inner kernel loop */
833 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
836 /* Get j neighbor index, and coordinate index */
841 j_coord_offsetA = DIM*jnrA;
842 j_coord_offsetB = DIM*jnrB;
843 j_coord_offsetC = DIM*jnrC;
844 j_coord_offsetD = DIM*jnrD;
846 /* load j atom coordinates */
847 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
848 x+j_coord_offsetC,x+j_coord_offsetD,
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_ps(ix0,jx0);
853 dy00 = _mm_sub_ps(iy0,jy0);
854 dz00 = _mm_sub_ps(iz0,jz0);
855 dx10 = _mm_sub_ps(ix1,jx0);
856 dy10 = _mm_sub_ps(iy1,jy0);
857 dz10 = _mm_sub_ps(iz1,jz0);
858 dx20 = _mm_sub_ps(ix2,jx0);
859 dy20 = _mm_sub_ps(iy2,jy0);
860 dz20 = _mm_sub_ps(iz2,jz0);
862 /* Calculate squared distance and things based on it */
863 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
864 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
865 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
867 rinv00 = gmx_mm_invsqrt_ps(rsq00);
868 rinv10 = gmx_mm_invsqrt_ps(rsq10);
869 rinv20 = gmx_mm_invsqrt_ps(rsq20);
871 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
872 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
873 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
875 /* Load parameters for j particles */
876 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
877 charge+jnrC+0,charge+jnrD+0);
878 vdwjidx0A = 2*vdwtype[jnrA+0];
879 vdwjidx0B = 2*vdwtype[jnrB+0];
880 vdwjidx0C = 2*vdwtype[jnrC+0];
881 vdwjidx0D = 2*vdwtype[jnrD+0];
883 fjx0 = _mm_setzero_ps();
884 fjy0 = _mm_setzero_ps();
885 fjz0 = _mm_setzero_ps();
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 if (gmx_mm_any_lt(rsq00,rcutoff2))
894 r00 = _mm_mul_ps(rsq00,rinv00);
896 /* Compute parameters for interactions between i and j atoms */
897 qq00 = _mm_mul_ps(iq0,jq0);
898 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
899 vdwparam+vdwioffset0+vdwjidx0B,
900 vdwparam+vdwioffset0+vdwjidx0C,
901 vdwparam+vdwioffset0+vdwjidx0D,
904 /* Calculate table index by multiplying r with table scale and truncate to integer */
905 rt = _mm_mul_ps(r00,vftabscale);
906 vfitab = _mm_cvttps_epi32(rt);
907 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
908 vfitab = _mm_slli_epi32(vfitab,3);
910 /* REACTION-FIELD ELECTROSTATICS */
911 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
913 /* CUBIC SPLINE TABLE DISPERSION */
914 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
915 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
916 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
917 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
918 _MM_TRANSPOSE4_PS(Y,F,G,H);
919 Heps = _mm_mul_ps(vfeps,H);
920 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
921 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
922 fvdw6 = _mm_mul_ps(c6_00,FF);
924 /* CUBIC SPLINE TABLE REPULSION */
925 vfitab = _mm_add_epi32(vfitab,ifour);
926 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
927 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
928 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
929 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
930 _MM_TRANSPOSE4_PS(Y,F,G,H);
931 Heps = _mm_mul_ps(vfeps,H);
932 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
933 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
934 fvdw12 = _mm_mul_ps(c12_00,FF);
935 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
937 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
939 fscal = _mm_add_ps(felec,fvdw);
941 fscal = _mm_and_ps(fscal,cutoff_mask);
943 /* Calculate temporary vectorial force */
944 tx = _mm_mul_ps(fscal,dx00);
945 ty = _mm_mul_ps(fscal,dy00);
946 tz = _mm_mul_ps(fscal,dz00);
948 /* Update vectorial force */
949 fix0 = _mm_add_ps(fix0,tx);
950 fiy0 = _mm_add_ps(fiy0,ty);
951 fiz0 = _mm_add_ps(fiz0,tz);
953 fjx0 = _mm_add_ps(fjx0,tx);
954 fjy0 = _mm_add_ps(fjy0,ty);
955 fjz0 = _mm_add_ps(fjz0,tz);
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 if (gmx_mm_any_lt(rsq10,rcutoff2))
966 /* Compute parameters for interactions between i and j atoms */
967 qq10 = _mm_mul_ps(iq1,jq0);
969 /* REACTION-FIELD ELECTROSTATICS */
970 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
972 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
976 fscal = _mm_and_ps(fscal,cutoff_mask);
978 /* Calculate temporary vectorial force */
979 tx = _mm_mul_ps(fscal,dx10);
980 ty = _mm_mul_ps(fscal,dy10);
981 tz = _mm_mul_ps(fscal,dz10);
983 /* Update vectorial force */
984 fix1 = _mm_add_ps(fix1,tx);
985 fiy1 = _mm_add_ps(fiy1,ty);
986 fiz1 = _mm_add_ps(fiz1,tz);
988 fjx0 = _mm_add_ps(fjx0,tx);
989 fjy0 = _mm_add_ps(fjy0,ty);
990 fjz0 = _mm_add_ps(fjz0,tz);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 if (gmx_mm_any_lt(rsq20,rcutoff2))
1001 /* Compute parameters for interactions between i and j atoms */
1002 qq20 = _mm_mul_ps(iq2,jq0);
1004 /* REACTION-FIELD ELECTROSTATICS */
1005 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1007 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1011 fscal = _mm_and_ps(fscal,cutoff_mask);
1013 /* Calculate temporary vectorial force */
1014 tx = _mm_mul_ps(fscal,dx20);
1015 ty = _mm_mul_ps(fscal,dy20);
1016 tz = _mm_mul_ps(fscal,dz20);
1018 /* Update vectorial force */
1019 fix2 = _mm_add_ps(fix2,tx);
1020 fiy2 = _mm_add_ps(fiy2,ty);
1021 fiz2 = _mm_add_ps(fiz2,tz);
1023 fjx0 = _mm_add_ps(fjx0,tx);
1024 fjy0 = _mm_add_ps(fjy0,ty);
1025 fjz0 = _mm_add_ps(fjz0,tz);
1029 fjptrA = f+j_coord_offsetA;
1030 fjptrB = f+j_coord_offsetB;
1031 fjptrC = f+j_coord_offsetC;
1032 fjptrD = f+j_coord_offsetD;
1034 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1036 /* Inner loop uses 117 flops */
1039 if(jidx<j_index_end)
1042 /* Get j neighbor index, and coordinate index */
1043 jnrlistA = jjnr[jidx];
1044 jnrlistB = jjnr[jidx+1];
1045 jnrlistC = jjnr[jidx+2];
1046 jnrlistD = jjnr[jidx+3];
1047 /* Sign of each element will be negative for non-real atoms.
1048 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1049 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1051 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1052 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1053 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1054 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1055 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1056 j_coord_offsetA = DIM*jnrA;
1057 j_coord_offsetB = DIM*jnrB;
1058 j_coord_offsetC = DIM*jnrC;
1059 j_coord_offsetD = DIM*jnrD;
1061 /* load j atom coordinates */
1062 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1063 x+j_coord_offsetC,x+j_coord_offsetD,
1066 /* Calculate displacement vector */
1067 dx00 = _mm_sub_ps(ix0,jx0);
1068 dy00 = _mm_sub_ps(iy0,jy0);
1069 dz00 = _mm_sub_ps(iz0,jz0);
1070 dx10 = _mm_sub_ps(ix1,jx0);
1071 dy10 = _mm_sub_ps(iy1,jy0);
1072 dz10 = _mm_sub_ps(iz1,jz0);
1073 dx20 = _mm_sub_ps(ix2,jx0);
1074 dy20 = _mm_sub_ps(iy2,jy0);
1075 dz20 = _mm_sub_ps(iz2,jz0);
1077 /* Calculate squared distance and things based on it */
1078 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1079 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1080 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1082 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1083 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1084 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1086 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1087 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1088 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1090 /* Load parameters for j particles */
1091 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1092 charge+jnrC+0,charge+jnrD+0);
1093 vdwjidx0A = 2*vdwtype[jnrA+0];
1094 vdwjidx0B = 2*vdwtype[jnrB+0];
1095 vdwjidx0C = 2*vdwtype[jnrC+0];
1096 vdwjidx0D = 2*vdwtype[jnrD+0];
1098 fjx0 = _mm_setzero_ps();
1099 fjy0 = _mm_setzero_ps();
1100 fjz0 = _mm_setzero_ps();
1102 /**************************
1103 * CALCULATE INTERACTIONS *
1104 **************************/
1106 if (gmx_mm_any_lt(rsq00,rcutoff2))
1109 r00 = _mm_mul_ps(rsq00,rinv00);
1110 r00 = _mm_andnot_ps(dummy_mask,r00);
1112 /* Compute parameters for interactions between i and j atoms */
1113 qq00 = _mm_mul_ps(iq0,jq0);
1114 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1115 vdwparam+vdwioffset0+vdwjidx0B,
1116 vdwparam+vdwioffset0+vdwjidx0C,
1117 vdwparam+vdwioffset0+vdwjidx0D,
1120 /* Calculate table index by multiplying r with table scale and truncate to integer */
1121 rt = _mm_mul_ps(r00,vftabscale);
1122 vfitab = _mm_cvttps_epi32(rt);
1123 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1124 vfitab = _mm_slli_epi32(vfitab,3);
1126 /* REACTION-FIELD ELECTROSTATICS */
1127 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1129 /* CUBIC SPLINE TABLE DISPERSION */
1130 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1131 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1132 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1133 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1134 _MM_TRANSPOSE4_PS(Y,F,G,H);
1135 Heps = _mm_mul_ps(vfeps,H);
1136 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1137 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1138 fvdw6 = _mm_mul_ps(c6_00,FF);
1140 /* CUBIC SPLINE TABLE REPULSION */
1141 vfitab = _mm_add_epi32(vfitab,ifour);
1142 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1143 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1144 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1145 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1146 _MM_TRANSPOSE4_PS(Y,F,G,H);
1147 Heps = _mm_mul_ps(vfeps,H);
1148 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1149 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1150 fvdw12 = _mm_mul_ps(c12_00,FF);
1151 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1153 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1155 fscal = _mm_add_ps(felec,fvdw);
1157 fscal = _mm_and_ps(fscal,cutoff_mask);
1159 fscal = _mm_andnot_ps(dummy_mask,fscal);
1161 /* Calculate temporary vectorial force */
1162 tx = _mm_mul_ps(fscal,dx00);
1163 ty = _mm_mul_ps(fscal,dy00);
1164 tz = _mm_mul_ps(fscal,dz00);
1166 /* Update vectorial force */
1167 fix0 = _mm_add_ps(fix0,tx);
1168 fiy0 = _mm_add_ps(fiy0,ty);
1169 fiz0 = _mm_add_ps(fiz0,tz);
1171 fjx0 = _mm_add_ps(fjx0,tx);
1172 fjy0 = _mm_add_ps(fjy0,ty);
1173 fjz0 = _mm_add_ps(fjz0,tz);
1177 /**************************
1178 * CALCULATE INTERACTIONS *
1179 **************************/
1181 if (gmx_mm_any_lt(rsq10,rcutoff2))
1184 /* Compute parameters for interactions between i and j atoms */
1185 qq10 = _mm_mul_ps(iq1,jq0);
1187 /* REACTION-FIELD ELECTROSTATICS */
1188 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1190 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1194 fscal = _mm_and_ps(fscal,cutoff_mask);
1196 fscal = _mm_andnot_ps(dummy_mask,fscal);
1198 /* Calculate temporary vectorial force */
1199 tx = _mm_mul_ps(fscal,dx10);
1200 ty = _mm_mul_ps(fscal,dy10);
1201 tz = _mm_mul_ps(fscal,dz10);
1203 /* Update vectorial force */
1204 fix1 = _mm_add_ps(fix1,tx);
1205 fiy1 = _mm_add_ps(fiy1,ty);
1206 fiz1 = _mm_add_ps(fiz1,tz);
1208 fjx0 = _mm_add_ps(fjx0,tx);
1209 fjy0 = _mm_add_ps(fjy0,ty);
1210 fjz0 = _mm_add_ps(fjz0,tz);
1214 /**************************
1215 * CALCULATE INTERACTIONS *
1216 **************************/
1218 if (gmx_mm_any_lt(rsq20,rcutoff2))
1221 /* Compute parameters for interactions between i and j atoms */
1222 qq20 = _mm_mul_ps(iq2,jq0);
1224 /* REACTION-FIELD ELECTROSTATICS */
1225 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1227 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1231 fscal = _mm_and_ps(fscal,cutoff_mask);
1233 fscal = _mm_andnot_ps(dummy_mask,fscal);
1235 /* Calculate temporary vectorial force */
1236 tx = _mm_mul_ps(fscal,dx20);
1237 ty = _mm_mul_ps(fscal,dy20);
1238 tz = _mm_mul_ps(fscal,dz20);
1240 /* Update vectorial force */
1241 fix2 = _mm_add_ps(fix2,tx);
1242 fiy2 = _mm_add_ps(fiy2,ty);
1243 fiz2 = _mm_add_ps(fiz2,tz);
1245 fjx0 = _mm_add_ps(fjx0,tx);
1246 fjy0 = _mm_add_ps(fjy0,ty);
1247 fjz0 = _mm_add_ps(fjz0,tz);
1251 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1252 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1253 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1254 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1256 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1258 /* Inner loop uses 118 flops */
1261 /* End of innermost loop */
1263 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1264 f+i_coord_offset,fshift+i_shift_offset);
1266 /* Increment number of inner iterations */
1267 inneriter += j_index_end - j_index_start;
1269 /* Outer loop uses 18 flops */
1272 /* Increment number of outer iterations */
1275 /* Update outer/inner flops */
1277 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);