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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse4_1_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse4_1_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_elec->data;
127 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
132 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
133 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 /* Avoid stupid compiler warnings */
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
162 fix0 = _mm_setzero_pd();
163 fiy0 = _mm_setzero_pd();
164 fiz0 = _mm_setzero_pd();
165 fix1 = _mm_setzero_pd();
166 fiy1 = _mm_setzero_pd();
167 fiz1 = _mm_setzero_pd();
168 fix2 = _mm_setzero_pd();
169 fiy2 = _mm_setzero_pd();
170 fiz2 = _mm_setzero_pd();
172 /* Reset potential sums */
173 velecsum = _mm_setzero_pd();
174 vvdwsum = _mm_setzero_pd();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
180 /* Get j neighbor index, and coordinate index */
183 j_coord_offsetA = DIM*jnrA;
184 j_coord_offsetB = DIM*jnrB;
186 /* load j atom coordinates */
187 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
190 /* Calculate displacement vector */
191 dx00 = _mm_sub_pd(ix0,jx0);
192 dy00 = _mm_sub_pd(iy0,jy0);
193 dz00 = _mm_sub_pd(iz0,jz0);
194 dx10 = _mm_sub_pd(ix1,jx0);
195 dy10 = _mm_sub_pd(iy1,jy0);
196 dz10 = _mm_sub_pd(iz1,jz0);
197 dx20 = _mm_sub_pd(ix2,jx0);
198 dy20 = _mm_sub_pd(iy2,jy0);
199 dz20 = _mm_sub_pd(iz2,jz0);
201 /* Calculate squared distance and things based on it */
202 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
203 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
204 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
206 rinv00 = gmx_mm_invsqrt_pd(rsq00);
207 rinv10 = gmx_mm_invsqrt_pd(rsq10);
208 rinv20 = gmx_mm_invsqrt_pd(rsq20);
210 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
212 /* Load parameters for j particles */
213 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
214 vdwjidx0A = 2*vdwtype[jnrA+0];
215 vdwjidx0B = 2*vdwtype[jnrB+0];
217 fjx0 = _mm_setzero_pd();
218 fjy0 = _mm_setzero_pd();
219 fjz0 = _mm_setzero_pd();
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 r00 = _mm_mul_pd(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm_mul_pd(iq0,jq0);
229 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
230 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
232 /* Calculate table index by multiplying r with table scale and truncate to integer */
233 rt = _mm_mul_pd(r00,vftabscale);
234 vfitab = _mm_cvttpd_epi32(rt);
235 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
236 vfitab = _mm_slli_epi32(vfitab,2);
238 /* CUBIC SPLINE TABLE ELECTROSTATICS */
239 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
240 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
241 GMX_MM_TRANSPOSE2_PD(Y,F);
242 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
243 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
244 GMX_MM_TRANSPOSE2_PD(G,H);
245 Heps = _mm_mul_pd(vfeps,H);
246 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
247 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
248 velec = _mm_mul_pd(qq00,VV);
249 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
250 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
252 /* LENNARD-JONES DISPERSION/REPULSION */
254 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
255 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
256 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
257 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
258 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velecsum = _mm_add_pd(velecsum,velec);
262 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
264 fscal = _mm_add_pd(felec,fvdw);
266 /* Calculate temporary vectorial force */
267 tx = _mm_mul_pd(fscal,dx00);
268 ty = _mm_mul_pd(fscal,dy00);
269 tz = _mm_mul_pd(fscal,dz00);
271 /* Update vectorial force */
272 fix0 = _mm_add_pd(fix0,tx);
273 fiy0 = _mm_add_pd(fiy0,ty);
274 fiz0 = _mm_add_pd(fiz0,tz);
276 fjx0 = _mm_add_pd(fjx0,tx);
277 fjy0 = _mm_add_pd(fjy0,ty);
278 fjz0 = _mm_add_pd(fjz0,tz);
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 r10 = _mm_mul_pd(rsq10,rinv10);
286 /* Compute parameters for interactions between i and j atoms */
287 qq10 = _mm_mul_pd(iq1,jq0);
289 /* Calculate table index by multiplying r with table scale and truncate to integer */
290 rt = _mm_mul_pd(r10,vftabscale);
291 vfitab = _mm_cvttpd_epi32(rt);
292 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
293 vfitab = _mm_slli_epi32(vfitab,2);
295 /* CUBIC SPLINE TABLE ELECTROSTATICS */
296 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
297 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
298 GMX_MM_TRANSPOSE2_PD(Y,F);
299 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
300 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
301 GMX_MM_TRANSPOSE2_PD(G,H);
302 Heps = _mm_mul_pd(vfeps,H);
303 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
304 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
305 velec = _mm_mul_pd(qq10,VV);
306 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
307 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 velecsum = _mm_add_pd(velecsum,velec);
314 /* Calculate temporary vectorial force */
315 tx = _mm_mul_pd(fscal,dx10);
316 ty = _mm_mul_pd(fscal,dy10);
317 tz = _mm_mul_pd(fscal,dz10);
319 /* Update vectorial force */
320 fix1 = _mm_add_pd(fix1,tx);
321 fiy1 = _mm_add_pd(fiy1,ty);
322 fiz1 = _mm_add_pd(fiz1,tz);
324 fjx0 = _mm_add_pd(fjx0,tx);
325 fjy0 = _mm_add_pd(fjy0,ty);
326 fjz0 = _mm_add_pd(fjz0,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 r20 = _mm_mul_pd(rsq20,rinv20);
334 /* Compute parameters for interactions between i and j atoms */
335 qq20 = _mm_mul_pd(iq2,jq0);
337 /* Calculate table index by multiplying r with table scale and truncate to integer */
338 rt = _mm_mul_pd(r20,vftabscale);
339 vfitab = _mm_cvttpd_epi32(rt);
340 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
341 vfitab = _mm_slli_epi32(vfitab,2);
343 /* CUBIC SPLINE TABLE ELECTROSTATICS */
344 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
345 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
346 GMX_MM_TRANSPOSE2_PD(Y,F);
347 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
348 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
349 GMX_MM_TRANSPOSE2_PD(G,H);
350 Heps = _mm_mul_pd(vfeps,H);
351 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
352 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
353 velec = _mm_mul_pd(qq20,VV);
354 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
355 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm_add_pd(velecsum,velec);
362 /* Calculate temporary vectorial force */
363 tx = _mm_mul_pd(fscal,dx20);
364 ty = _mm_mul_pd(fscal,dy20);
365 tz = _mm_mul_pd(fscal,dz20);
367 /* Update vectorial force */
368 fix2 = _mm_add_pd(fix2,tx);
369 fiy2 = _mm_add_pd(fiy2,ty);
370 fiz2 = _mm_add_pd(fiz2,tz);
372 fjx0 = _mm_add_pd(fjx0,tx);
373 fjy0 = _mm_add_pd(fjy0,ty);
374 fjz0 = _mm_add_pd(fjz0,tz);
376 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
378 /* Inner loop uses 145 flops */
385 j_coord_offsetA = DIM*jnrA;
387 /* load j atom coordinates */
388 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
391 /* Calculate displacement vector */
392 dx00 = _mm_sub_pd(ix0,jx0);
393 dy00 = _mm_sub_pd(iy0,jy0);
394 dz00 = _mm_sub_pd(iz0,jz0);
395 dx10 = _mm_sub_pd(ix1,jx0);
396 dy10 = _mm_sub_pd(iy1,jy0);
397 dz10 = _mm_sub_pd(iz1,jz0);
398 dx20 = _mm_sub_pd(ix2,jx0);
399 dy20 = _mm_sub_pd(iy2,jy0);
400 dz20 = _mm_sub_pd(iz2,jz0);
402 /* Calculate squared distance and things based on it */
403 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
404 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
405 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
407 rinv00 = gmx_mm_invsqrt_pd(rsq00);
408 rinv10 = gmx_mm_invsqrt_pd(rsq10);
409 rinv20 = gmx_mm_invsqrt_pd(rsq20);
411 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
413 /* Load parameters for j particles */
414 jq0 = _mm_load_sd(charge+jnrA+0);
415 vdwjidx0A = 2*vdwtype[jnrA+0];
417 fjx0 = _mm_setzero_pd();
418 fjy0 = _mm_setzero_pd();
419 fjz0 = _mm_setzero_pd();
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 r00 = _mm_mul_pd(rsq00,rinv00);
427 /* Compute parameters for interactions between i and j atoms */
428 qq00 = _mm_mul_pd(iq0,jq0);
429 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
431 /* Calculate table index by multiplying r with table scale and truncate to integer */
432 rt = _mm_mul_pd(r00,vftabscale);
433 vfitab = _mm_cvttpd_epi32(rt);
434 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
435 vfitab = _mm_slli_epi32(vfitab,2);
437 /* CUBIC SPLINE TABLE ELECTROSTATICS */
438 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
439 F = _mm_setzero_pd();
440 GMX_MM_TRANSPOSE2_PD(Y,F);
441 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
442 H = _mm_setzero_pd();
443 GMX_MM_TRANSPOSE2_PD(G,H);
444 Heps = _mm_mul_pd(vfeps,H);
445 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
446 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
447 velec = _mm_mul_pd(qq00,VV);
448 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
449 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
451 /* LENNARD-JONES DISPERSION/REPULSION */
453 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
454 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
455 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
456 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
457 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
461 velecsum = _mm_add_pd(velecsum,velec);
462 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
463 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
465 fscal = _mm_add_pd(felec,fvdw);
467 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
469 /* Calculate temporary vectorial force */
470 tx = _mm_mul_pd(fscal,dx00);
471 ty = _mm_mul_pd(fscal,dy00);
472 tz = _mm_mul_pd(fscal,dz00);
474 /* Update vectorial force */
475 fix0 = _mm_add_pd(fix0,tx);
476 fiy0 = _mm_add_pd(fiy0,ty);
477 fiz0 = _mm_add_pd(fiz0,tz);
479 fjx0 = _mm_add_pd(fjx0,tx);
480 fjy0 = _mm_add_pd(fjy0,ty);
481 fjz0 = _mm_add_pd(fjz0,tz);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 r10 = _mm_mul_pd(rsq10,rinv10);
489 /* Compute parameters for interactions between i and j atoms */
490 qq10 = _mm_mul_pd(iq1,jq0);
492 /* Calculate table index by multiplying r with table scale and truncate to integer */
493 rt = _mm_mul_pd(r10,vftabscale);
494 vfitab = _mm_cvttpd_epi32(rt);
495 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
496 vfitab = _mm_slli_epi32(vfitab,2);
498 /* CUBIC SPLINE TABLE ELECTROSTATICS */
499 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
500 F = _mm_setzero_pd();
501 GMX_MM_TRANSPOSE2_PD(Y,F);
502 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
503 H = _mm_setzero_pd();
504 GMX_MM_TRANSPOSE2_PD(G,H);
505 Heps = _mm_mul_pd(vfeps,H);
506 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
507 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
508 velec = _mm_mul_pd(qq10,VV);
509 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
510 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
514 velecsum = _mm_add_pd(velecsum,velec);
518 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
520 /* Calculate temporary vectorial force */
521 tx = _mm_mul_pd(fscal,dx10);
522 ty = _mm_mul_pd(fscal,dy10);
523 tz = _mm_mul_pd(fscal,dz10);
525 /* Update vectorial force */
526 fix1 = _mm_add_pd(fix1,tx);
527 fiy1 = _mm_add_pd(fiy1,ty);
528 fiz1 = _mm_add_pd(fiz1,tz);
530 fjx0 = _mm_add_pd(fjx0,tx);
531 fjy0 = _mm_add_pd(fjy0,ty);
532 fjz0 = _mm_add_pd(fjz0,tz);
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 r20 = _mm_mul_pd(rsq20,rinv20);
540 /* Compute parameters for interactions between i and j atoms */
541 qq20 = _mm_mul_pd(iq2,jq0);
543 /* Calculate table index by multiplying r with table scale and truncate to integer */
544 rt = _mm_mul_pd(r20,vftabscale);
545 vfitab = _mm_cvttpd_epi32(rt);
546 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
547 vfitab = _mm_slli_epi32(vfitab,2);
549 /* CUBIC SPLINE TABLE ELECTROSTATICS */
550 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
551 F = _mm_setzero_pd();
552 GMX_MM_TRANSPOSE2_PD(Y,F);
553 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
554 H = _mm_setzero_pd();
555 GMX_MM_TRANSPOSE2_PD(G,H);
556 Heps = _mm_mul_pd(vfeps,H);
557 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
558 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
559 velec = _mm_mul_pd(qq20,VV);
560 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
561 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
565 velecsum = _mm_add_pd(velecsum,velec);
569 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
571 /* Calculate temporary vectorial force */
572 tx = _mm_mul_pd(fscal,dx20);
573 ty = _mm_mul_pd(fscal,dy20);
574 tz = _mm_mul_pd(fscal,dz20);
576 /* Update vectorial force */
577 fix2 = _mm_add_pd(fix2,tx);
578 fiy2 = _mm_add_pd(fiy2,ty);
579 fiz2 = _mm_add_pd(fiz2,tz);
581 fjx0 = _mm_add_pd(fjx0,tx);
582 fjy0 = _mm_add_pd(fjy0,ty);
583 fjz0 = _mm_add_pd(fjz0,tz);
585 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
587 /* Inner loop uses 145 flops */
590 /* End of innermost loop */
592 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
593 f+i_coord_offset,fshift+i_shift_offset);
596 /* Update potential energies */
597 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
598 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
600 /* Increment number of inner iterations */
601 inneriter += j_index_end - j_index_start;
603 /* Outer loop uses 20 flops */
606 /* Increment number of outer iterations */
609 /* Update outer/inner flops */
611 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
614 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse4_1_double
615 * Electrostatics interaction: CubicSplineTable
616 * VdW interaction: LennardJones
617 * Geometry: Water3-Particle
618 * Calculate force/pot: Force
621 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse4_1_double
622 (t_nblist * gmx_restrict nlist,
623 rvec * gmx_restrict xx,
624 rvec * gmx_restrict ff,
625 t_forcerec * gmx_restrict fr,
626 t_mdatoms * gmx_restrict mdatoms,
627 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
628 t_nrnb * gmx_restrict nrnb)
630 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
631 * just 0 for non-waters.
632 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
633 * jnr indices corresponding to data put in the four positions in the SIMD register.
635 int i_shift_offset,i_coord_offset,outeriter,inneriter;
636 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
638 int j_coord_offsetA,j_coord_offsetB;
639 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
641 real *shiftvec,*fshift,*x,*f;
642 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
644 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
646 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
648 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
649 int vdwjidx0A,vdwjidx0B;
650 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
651 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
652 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
653 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
654 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
657 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
660 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
661 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
663 __m128i ifour = _mm_set1_epi32(4);
664 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
666 __m128d dummy_mask,cutoff_mask;
667 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
668 __m128d one = _mm_set1_pd(1.0);
669 __m128d two = _mm_set1_pd(2.0);
675 jindex = nlist->jindex;
677 shiftidx = nlist->shift;
679 shiftvec = fr->shift_vec[0];
680 fshift = fr->fshift[0];
681 facel = _mm_set1_pd(fr->epsfac);
682 charge = mdatoms->chargeA;
683 nvdwtype = fr->ntype;
685 vdwtype = mdatoms->typeA;
687 vftab = kernel_data->table_elec->data;
688 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
690 /* Setup water-specific parameters */
691 inr = nlist->iinr[0];
692 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
693 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
694 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
695 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
697 /* Avoid stupid compiler warnings */
705 /* Start outer loop over neighborlists */
706 for(iidx=0; iidx<nri; iidx++)
708 /* Load shift vector for this list */
709 i_shift_offset = DIM*shiftidx[iidx];
711 /* Load limits for loop over neighbors */
712 j_index_start = jindex[iidx];
713 j_index_end = jindex[iidx+1];
715 /* Get outer coordinate index */
717 i_coord_offset = DIM*inr;
719 /* Load i particle coords and add shift vector */
720 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
721 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
723 fix0 = _mm_setzero_pd();
724 fiy0 = _mm_setzero_pd();
725 fiz0 = _mm_setzero_pd();
726 fix1 = _mm_setzero_pd();
727 fiy1 = _mm_setzero_pd();
728 fiz1 = _mm_setzero_pd();
729 fix2 = _mm_setzero_pd();
730 fiy2 = _mm_setzero_pd();
731 fiz2 = _mm_setzero_pd();
733 /* Start inner kernel loop */
734 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
737 /* Get j neighbor index, and coordinate index */
740 j_coord_offsetA = DIM*jnrA;
741 j_coord_offsetB = DIM*jnrB;
743 /* load j atom coordinates */
744 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
747 /* Calculate displacement vector */
748 dx00 = _mm_sub_pd(ix0,jx0);
749 dy00 = _mm_sub_pd(iy0,jy0);
750 dz00 = _mm_sub_pd(iz0,jz0);
751 dx10 = _mm_sub_pd(ix1,jx0);
752 dy10 = _mm_sub_pd(iy1,jy0);
753 dz10 = _mm_sub_pd(iz1,jz0);
754 dx20 = _mm_sub_pd(ix2,jx0);
755 dy20 = _mm_sub_pd(iy2,jy0);
756 dz20 = _mm_sub_pd(iz2,jz0);
758 /* Calculate squared distance and things based on it */
759 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
760 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
761 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
763 rinv00 = gmx_mm_invsqrt_pd(rsq00);
764 rinv10 = gmx_mm_invsqrt_pd(rsq10);
765 rinv20 = gmx_mm_invsqrt_pd(rsq20);
767 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
769 /* Load parameters for j particles */
770 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
771 vdwjidx0A = 2*vdwtype[jnrA+0];
772 vdwjidx0B = 2*vdwtype[jnrB+0];
774 fjx0 = _mm_setzero_pd();
775 fjy0 = _mm_setzero_pd();
776 fjz0 = _mm_setzero_pd();
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 r00 = _mm_mul_pd(rsq00,rinv00);
784 /* Compute parameters for interactions between i and j atoms */
785 qq00 = _mm_mul_pd(iq0,jq0);
786 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
787 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
789 /* Calculate table index by multiplying r with table scale and truncate to integer */
790 rt = _mm_mul_pd(r00,vftabscale);
791 vfitab = _mm_cvttpd_epi32(rt);
792 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
793 vfitab = _mm_slli_epi32(vfitab,2);
795 /* CUBIC SPLINE TABLE ELECTROSTATICS */
796 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
797 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
798 GMX_MM_TRANSPOSE2_PD(Y,F);
799 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
800 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
801 GMX_MM_TRANSPOSE2_PD(G,H);
802 Heps = _mm_mul_pd(vfeps,H);
803 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
804 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
805 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
807 /* LENNARD-JONES DISPERSION/REPULSION */
809 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
810 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
812 fscal = _mm_add_pd(felec,fvdw);
814 /* Calculate temporary vectorial force */
815 tx = _mm_mul_pd(fscal,dx00);
816 ty = _mm_mul_pd(fscal,dy00);
817 tz = _mm_mul_pd(fscal,dz00);
819 /* Update vectorial force */
820 fix0 = _mm_add_pd(fix0,tx);
821 fiy0 = _mm_add_pd(fiy0,ty);
822 fiz0 = _mm_add_pd(fiz0,tz);
824 fjx0 = _mm_add_pd(fjx0,tx);
825 fjy0 = _mm_add_pd(fjy0,ty);
826 fjz0 = _mm_add_pd(fjz0,tz);
828 /**************************
829 * CALCULATE INTERACTIONS *
830 **************************/
832 r10 = _mm_mul_pd(rsq10,rinv10);
834 /* Compute parameters for interactions between i and j atoms */
835 qq10 = _mm_mul_pd(iq1,jq0);
837 /* Calculate table index by multiplying r with table scale and truncate to integer */
838 rt = _mm_mul_pd(r10,vftabscale);
839 vfitab = _mm_cvttpd_epi32(rt);
840 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
841 vfitab = _mm_slli_epi32(vfitab,2);
843 /* CUBIC SPLINE TABLE ELECTROSTATICS */
844 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
845 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
846 GMX_MM_TRANSPOSE2_PD(Y,F);
847 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
848 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
849 GMX_MM_TRANSPOSE2_PD(G,H);
850 Heps = _mm_mul_pd(vfeps,H);
851 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
852 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
853 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_pd(fscal,dx10);
859 ty = _mm_mul_pd(fscal,dy10);
860 tz = _mm_mul_pd(fscal,dz10);
862 /* Update vectorial force */
863 fix1 = _mm_add_pd(fix1,tx);
864 fiy1 = _mm_add_pd(fiy1,ty);
865 fiz1 = _mm_add_pd(fiz1,tz);
867 fjx0 = _mm_add_pd(fjx0,tx);
868 fjy0 = _mm_add_pd(fjy0,ty);
869 fjz0 = _mm_add_pd(fjz0,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 r20 = _mm_mul_pd(rsq20,rinv20);
877 /* Compute parameters for interactions between i and j atoms */
878 qq20 = _mm_mul_pd(iq2,jq0);
880 /* Calculate table index by multiplying r with table scale and truncate to integer */
881 rt = _mm_mul_pd(r20,vftabscale);
882 vfitab = _mm_cvttpd_epi32(rt);
883 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
884 vfitab = _mm_slli_epi32(vfitab,2);
886 /* CUBIC SPLINE TABLE ELECTROSTATICS */
887 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
888 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
889 GMX_MM_TRANSPOSE2_PD(Y,F);
890 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
891 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
892 GMX_MM_TRANSPOSE2_PD(G,H);
893 Heps = _mm_mul_pd(vfeps,H);
894 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
895 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
896 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_pd(fscal,dx20);
902 ty = _mm_mul_pd(fscal,dy20);
903 tz = _mm_mul_pd(fscal,dz20);
905 /* Update vectorial force */
906 fix2 = _mm_add_pd(fix2,tx);
907 fiy2 = _mm_add_pd(fiy2,ty);
908 fiz2 = _mm_add_pd(fiz2,tz);
910 fjx0 = _mm_add_pd(fjx0,tx);
911 fjy0 = _mm_add_pd(fjy0,ty);
912 fjz0 = _mm_add_pd(fjz0,tz);
914 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
916 /* Inner loop uses 128 flops */
923 j_coord_offsetA = DIM*jnrA;
925 /* load j atom coordinates */
926 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
929 /* Calculate displacement vector */
930 dx00 = _mm_sub_pd(ix0,jx0);
931 dy00 = _mm_sub_pd(iy0,jy0);
932 dz00 = _mm_sub_pd(iz0,jz0);
933 dx10 = _mm_sub_pd(ix1,jx0);
934 dy10 = _mm_sub_pd(iy1,jy0);
935 dz10 = _mm_sub_pd(iz1,jz0);
936 dx20 = _mm_sub_pd(ix2,jx0);
937 dy20 = _mm_sub_pd(iy2,jy0);
938 dz20 = _mm_sub_pd(iz2,jz0);
940 /* Calculate squared distance and things based on it */
941 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
942 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
943 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
945 rinv00 = gmx_mm_invsqrt_pd(rsq00);
946 rinv10 = gmx_mm_invsqrt_pd(rsq10);
947 rinv20 = gmx_mm_invsqrt_pd(rsq20);
949 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
951 /* Load parameters for j particles */
952 jq0 = _mm_load_sd(charge+jnrA+0);
953 vdwjidx0A = 2*vdwtype[jnrA+0];
955 fjx0 = _mm_setzero_pd();
956 fjy0 = _mm_setzero_pd();
957 fjz0 = _mm_setzero_pd();
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 r00 = _mm_mul_pd(rsq00,rinv00);
965 /* Compute parameters for interactions between i and j atoms */
966 qq00 = _mm_mul_pd(iq0,jq0);
967 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
969 /* Calculate table index by multiplying r with table scale and truncate to integer */
970 rt = _mm_mul_pd(r00,vftabscale);
971 vfitab = _mm_cvttpd_epi32(rt);
972 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
973 vfitab = _mm_slli_epi32(vfitab,2);
975 /* CUBIC SPLINE TABLE ELECTROSTATICS */
976 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
977 F = _mm_setzero_pd();
978 GMX_MM_TRANSPOSE2_PD(Y,F);
979 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
980 H = _mm_setzero_pd();
981 GMX_MM_TRANSPOSE2_PD(G,H);
982 Heps = _mm_mul_pd(vfeps,H);
983 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
984 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
985 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
987 /* LENNARD-JONES DISPERSION/REPULSION */
989 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
990 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
992 fscal = _mm_add_pd(felec,fvdw);
994 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
996 /* Calculate temporary vectorial force */
997 tx = _mm_mul_pd(fscal,dx00);
998 ty = _mm_mul_pd(fscal,dy00);
999 tz = _mm_mul_pd(fscal,dz00);
1001 /* Update vectorial force */
1002 fix0 = _mm_add_pd(fix0,tx);
1003 fiy0 = _mm_add_pd(fiy0,ty);
1004 fiz0 = _mm_add_pd(fiz0,tz);
1006 fjx0 = _mm_add_pd(fjx0,tx);
1007 fjy0 = _mm_add_pd(fjy0,ty);
1008 fjz0 = _mm_add_pd(fjz0,tz);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 r10 = _mm_mul_pd(rsq10,rinv10);
1016 /* Compute parameters for interactions between i and j atoms */
1017 qq10 = _mm_mul_pd(iq1,jq0);
1019 /* Calculate table index by multiplying r with table scale and truncate to integer */
1020 rt = _mm_mul_pd(r10,vftabscale);
1021 vfitab = _mm_cvttpd_epi32(rt);
1022 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1023 vfitab = _mm_slli_epi32(vfitab,2);
1025 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1026 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1027 F = _mm_setzero_pd();
1028 GMX_MM_TRANSPOSE2_PD(Y,F);
1029 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1030 H = _mm_setzero_pd();
1031 GMX_MM_TRANSPOSE2_PD(G,H);
1032 Heps = _mm_mul_pd(vfeps,H);
1033 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1034 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1035 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1039 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1041 /* Calculate temporary vectorial force */
1042 tx = _mm_mul_pd(fscal,dx10);
1043 ty = _mm_mul_pd(fscal,dy10);
1044 tz = _mm_mul_pd(fscal,dz10);
1046 /* Update vectorial force */
1047 fix1 = _mm_add_pd(fix1,tx);
1048 fiy1 = _mm_add_pd(fiy1,ty);
1049 fiz1 = _mm_add_pd(fiz1,tz);
1051 fjx0 = _mm_add_pd(fjx0,tx);
1052 fjy0 = _mm_add_pd(fjy0,ty);
1053 fjz0 = _mm_add_pd(fjz0,tz);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 r20 = _mm_mul_pd(rsq20,rinv20);
1061 /* Compute parameters for interactions between i and j atoms */
1062 qq20 = _mm_mul_pd(iq2,jq0);
1064 /* Calculate table index by multiplying r with table scale and truncate to integer */
1065 rt = _mm_mul_pd(r20,vftabscale);
1066 vfitab = _mm_cvttpd_epi32(rt);
1067 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1068 vfitab = _mm_slli_epi32(vfitab,2);
1070 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1071 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1072 F = _mm_setzero_pd();
1073 GMX_MM_TRANSPOSE2_PD(Y,F);
1074 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1075 H = _mm_setzero_pd();
1076 GMX_MM_TRANSPOSE2_PD(G,H);
1077 Heps = _mm_mul_pd(vfeps,H);
1078 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1079 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1080 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1084 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1086 /* Calculate temporary vectorial force */
1087 tx = _mm_mul_pd(fscal,dx20);
1088 ty = _mm_mul_pd(fscal,dy20);
1089 tz = _mm_mul_pd(fscal,dz20);
1091 /* Update vectorial force */
1092 fix2 = _mm_add_pd(fix2,tx);
1093 fiy2 = _mm_add_pd(fiy2,ty);
1094 fiz2 = _mm_add_pd(fiz2,tz);
1096 fjx0 = _mm_add_pd(fjx0,tx);
1097 fjy0 = _mm_add_pd(fjy0,ty);
1098 fjz0 = _mm_add_pd(fjz0,tz);
1100 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1102 /* Inner loop uses 128 flops */
1105 /* End of innermost loop */
1107 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1108 f+i_coord_offset,fshift+i_shift_offset);
1110 /* Increment number of inner iterations */
1111 inneriter += j_index_end - j_index_start;
1113 /* Outer loop uses 18 flops */
1116 /* Increment number of outer iterations */
1119 /* Update outer/inner flops */
1121 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*128);