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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 "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse4_1_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse4_1_double
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse4_1_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
87 int vdwjidx0A,vdwjidx0B;
88 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
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->ic->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_elec_vdw->data;
127 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
132 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
133 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
171 fix3 = _mm_setzero_pd();
172 fiy3 = _mm_setzero_pd();
173 fiz3 = _mm_setzero_pd();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_pd();
177 vvdwsum = _mm_setzero_pd();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
183 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
189 /* load j atom coordinates */
190 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
193 /* Calculate displacement vector */
194 dx00 = _mm_sub_pd(ix0,jx0);
195 dy00 = _mm_sub_pd(iy0,jy0);
196 dz00 = _mm_sub_pd(iz0,jz0);
197 dx10 = _mm_sub_pd(ix1,jx0);
198 dy10 = _mm_sub_pd(iy1,jy0);
199 dz10 = _mm_sub_pd(iz1,jz0);
200 dx20 = _mm_sub_pd(ix2,jx0);
201 dy20 = _mm_sub_pd(iy2,jy0);
202 dz20 = _mm_sub_pd(iz2,jz0);
203 dx30 = _mm_sub_pd(ix3,jx0);
204 dy30 = _mm_sub_pd(iy3,jy0);
205 dz30 = _mm_sub_pd(iz3,jz0);
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
209 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
210 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
211 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
213 rinv00 = sse41_invsqrt_d(rsq00);
214 rinv10 = sse41_invsqrt_d(rsq10);
215 rinv20 = sse41_invsqrt_d(rsq20);
216 rinv30 = sse41_invsqrt_d(rsq30);
218 /* Load parameters for j particles */
219 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
220 vdwjidx0A = 2*vdwtype[jnrA+0];
221 vdwjidx0B = 2*vdwtype[jnrB+0];
223 fjx0 = _mm_setzero_pd();
224 fjy0 = _mm_setzero_pd();
225 fjz0 = _mm_setzero_pd();
227 /**************************
228 * CALCULATE INTERACTIONS *
229 **************************/
231 r00 = _mm_mul_pd(rsq00,rinv00);
233 /* Compute parameters for interactions between i and j atoms */
234 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
235 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
237 /* Calculate table index by multiplying r with table scale and truncate to integer */
238 rt = _mm_mul_pd(r00,vftabscale);
239 vfitab = _mm_cvttpd_epi32(rt);
240 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
241 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
243 /* CUBIC SPLINE TABLE DISPERSION */
244 vfitab = _mm_add_epi32(vfitab,ifour);
245 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
246 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
247 GMX_MM_TRANSPOSE2_PD(Y,F);
248 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
249 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
250 GMX_MM_TRANSPOSE2_PD(G,H);
251 Heps = _mm_mul_pd(vfeps,H);
252 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
253 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
254 vvdw6 = _mm_mul_pd(c6_00,VV);
255 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
256 fvdw6 = _mm_mul_pd(c6_00,FF);
258 /* CUBIC SPLINE TABLE REPULSION */
259 vfitab = _mm_add_epi32(vfitab,ifour);
260 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
261 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
262 GMX_MM_TRANSPOSE2_PD(Y,F);
263 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
264 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
265 GMX_MM_TRANSPOSE2_PD(G,H);
266 Heps = _mm_mul_pd(vfeps,H);
267 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
268 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
269 vvdw12 = _mm_mul_pd(c12_00,VV);
270 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
271 fvdw12 = _mm_mul_pd(c12_00,FF);
272 vvdw = _mm_add_pd(vvdw12,vvdw6);
273 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
280 /* Calculate temporary vectorial force */
281 tx = _mm_mul_pd(fscal,dx00);
282 ty = _mm_mul_pd(fscal,dy00);
283 tz = _mm_mul_pd(fscal,dz00);
285 /* Update vectorial force */
286 fix0 = _mm_add_pd(fix0,tx);
287 fiy0 = _mm_add_pd(fiy0,ty);
288 fiz0 = _mm_add_pd(fiz0,tz);
290 fjx0 = _mm_add_pd(fjx0,tx);
291 fjy0 = _mm_add_pd(fjy0,ty);
292 fjz0 = _mm_add_pd(fjz0,tz);
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 r10 = _mm_mul_pd(rsq10,rinv10);
300 /* Compute parameters for interactions between i and j atoms */
301 qq10 = _mm_mul_pd(iq1,jq0);
303 /* Calculate table index by multiplying r with table scale and truncate to integer */
304 rt = _mm_mul_pd(r10,vftabscale);
305 vfitab = _mm_cvttpd_epi32(rt);
306 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
307 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
309 /* CUBIC SPLINE TABLE ELECTROSTATICS */
310 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
311 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
312 GMX_MM_TRANSPOSE2_PD(Y,F);
313 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
314 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
315 GMX_MM_TRANSPOSE2_PD(G,H);
316 Heps = _mm_mul_pd(vfeps,H);
317 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
318 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
319 velec = _mm_mul_pd(qq10,VV);
320 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
321 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velecsum = _mm_add_pd(velecsum,velec);
328 /* Calculate temporary vectorial force */
329 tx = _mm_mul_pd(fscal,dx10);
330 ty = _mm_mul_pd(fscal,dy10);
331 tz = _mm_mul_pd(fscal,dz10);
333 /* Update vectorial force */
334 fix1 = _mm_add_pd(fix1,tx);
335 fiy1 = _mm_add_pd(fiy1,ty);
336 fiz1 = _mm_add_pd(fiz1,tz);
338 fjx0 = _mm_add_pd(fjx0,tx);
339 fjy0 = _mm_add_pd(fjy0,ty);
340 fjz0 = _mm_add_pd(fjz0,tz);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 r20 = _mm_mul_pd(rsq20,rinv20);
348 /* Compute parameters for interactions between i and j atoms */
349 qq20 = _mm_mul_pd(iq2,jq0);
351 /* Calculate table index by multiplying r with table scale and truncate to integer */
352 rt = _mm_mul_pd(r20,vftabscale);
353 vfitab = _mm_cvttpd_epi32(rt);
354 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
355 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
357 /* CUBIC SPLINE TABLE ELECTROSTATICS */
358 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
359 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
360 GMX_MM_TRANSPOSE2_PD(Y,F);
361 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
362 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
363 GMX_MM_TRANSPOSE2_PD(G,H);
364 Heps = _mm_mul_pd(vfeps,H);
365 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
366 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
367 velec = _mm_mul_pd(qq20,VV);
368 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
369 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velecsum = _mm_add_pd(velecsum,velec);
376 /* Calculate temporary vectorial force */
377 tx = _mm_mul_pd(fscal,dx20);
378 ty = _mm_mul_pd(fscal,dy20);
379 tz = _mm_mul_pd(fscal,dz20);
381 /* Update vectorial force */
382 fix2 = _mm_add_pd(fix2,tx);
383 fiy2 = _mm_add_pd(fiy2,ty);
384 fiz2 = _mm_add_pd(fiz2,tz);
386 fjx0 = _mm_add_pd(fjx0,tx);
387 fjy0 = _mm_add_pd(fjy0,ty);
388 fjz0 = _mm_add_pd(fjz0,tz);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 r30 = _mm_mul_pd(rsq30,rinv30);
396 /* Compute parameters for interactions between i and j atoms */
397 qq30 = _mm_mul_pd(iq3,jq0);
399 /* Calculate table index by multiplying r with table scale and truncate to integer */
400 rt = _mm_mul_pd(r30,vftabscale);
401 vfitab = _mm_cvttpd_epi32(rt);
402 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
403 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
405 /* CUBIC SPLINE TABLE ELECTROSTATICS */
406 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
407 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
408 GMX_MM_TRANSPOSE2_PD(Y,F);
409 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
410 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
411 GMX_MM_TRANSPOSE2_PD(G,H);
412 Heps = _mm_mul_pd(vfeps,H);
413 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
414 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
415 velec = _mm_mul_pd(qq30,VV);
416 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
417 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velecsum = _mm_add_pd(velecsum,velec);
424 /* Calculate temporary vectorial force */
425 tx = _mm_mul_pd(fscal,dx30);
426 ty = _mm_mul_pd(fscal,dy30);
427 tz = _mm_mul_pd(fscal,dz30);
429 /* Update vectorial force */
430 fix3 = _mm_add_pd(fix3,tx);
431 fiy3 = _mm_add_pd(fiy3,ty);
432 fiz3 = _mm_add_pd(fiz3,tz);
434 fjx0 = _mm_add_pd(fjx0,tx);
435 fjy0 = _mm_add_pd(fjy0,ty);
436 fjz0 = _mm_add_pd(fjz0,tz);
438 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
440 /* Inner loop uses 188 flops */
447 j_coord_offsetA = DIM*jnrA;
449 /* load j atom coordinates */
450 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
453 /* Calculate displacement vector */
454 dx00 = _mm_sub_pd(ix0,jx0);
455 dy00 = _mm_sub_pd(iy0,jy0);
456 dz00 = _mm_sub_pd(iz0,jz0);
457 dx10 = _mm_sub_pd(ix1,jx0);
458 dy10 = _mm_sub_pd(iy1,jy0);
459 dz10 = _mm_sub_pd(iz1,jz0);
460 dx20 = _mm_sub_pd(ix2,jx0);
461 dy20 = _mm_sub_pd(iy2,jy0);
462 dz20 = _mm_sub_pd(iz2,jz0);
463 dx30 = _mm_sub_pd(ix3,jx0);
464 dy30 = _mm_sub_pd(iy3,jy0);
465 dz30 = _mm_sub_pd(iz3,jz0);
467 /* Calculate squared distance and things based on it */
468 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
469 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
470 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
471 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
473 rinv00 = sse41_invsqrt_d(rsq00);
474 rinv10 = sse41_invsqrt_d(rsq10);
475 rinv20 = sse41_invsqrt_d(rsq20);
476 rinv30 = sse41_invsqrt_d(rsq30);
478 /* Load parameters for j particles */
479 jq0 = _mm_load_sd(charge+jnrA+0);
480 vdwjidx0A = 2*vdwtype[jnrA+0];
482 fjx0 = _mm_setzero_pd();
483 fjy0 = _mm_setzero_pd();
484 fjz0 = _mm_setzero_pd();
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 r00 = _mm_mul_pd(rsq00,rinv00);
492 /* Compute parameters for interactions between i and j atoms */
493 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
495 /* Calculate table index by multiplying r with table scale and truncate to integer */
496 rt = _mm_mul_pd(r00,vftabscale);
497 vfitab = _mm_cvttpd_epi32(rt);
498 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
499 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
501 /* CUBIC SPLINE TABLE DISPERSION */
502 vfitab = _mm_add_epi32(vfitab,ifour);
503 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
504 F = _mm_setzero_pd();
505 GMX_MM_TRANSPOSE2_PD(Y,F);
506 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
507 H = _mm_setzero_pd();
508 GMX_MM_TRANSPOSE2_PD(G,H);
509 Heps = _mm_mul_pd(vfeps,H);
510 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
511 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
512 vvdw6 = _mm_mul_pd(c6_00,VV);
513 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
514 fvdw6 = _mm_mul_pd(c6_00,FF);
516 /* CUBIC SPLINE TABLE REPULSION */
517 vfitab = _mm_add_epi32(vfitab,ifour);
518 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
519 F = _mm_setzero_pd();
520 GMX_MM_TRANSPOSE2_PD(Y,F);
521 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
522 H = _mm_setzero_pd();
523 GMX_MM_TRANSPOSE2_PD(G,H);
524 Heps = _mm_mul_pd(vfeps,H);
525 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
526 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
527 vvdw12 = _mm_mul_pd(c12_00,VV);
528 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
529 fvdw12 = _mm_mul_pd(c12_00,FF);
530 vvdw = _mm_add_pd(vvdw12,vvdw6);
531 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
535 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_pd(fscal,dx00);
543 ty = _mm_mul_pd(fscal,dy00);
544 tz = _mm_mul_pd(fscal,dz00);
546 /* Update vectorial force */
547 fix0 = _mm_add_pd(fix0,tx);
548 fiy0 = _mm_add_pd(fiy0,ty);
549 fiz0 = _mm_add_pd(fiz0,tz);
551 fjx0 = _mm_add_pd(fjx0,tx);
552 fjy0 = _mm_add_pd(fjy0,ty);
553 fjz0 = _mm_add_pd(fjz0,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 r10 = _mm_mul_pd(rsq10,rinv10);
561 /* Compute parameters for interactions between i and j atoms */
562 qq10 = _mm_mul_pd(iq1,jq0);
564 /* Calculate table index by multiplying r with table scale and truncate to integer */
565 rt = _mm_mul_pd(r10,vftabscale);
566 vfitab = _mm_cvttpd_epi32(rt);
567 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
568 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
570 /* CUBIC SPLINE TABLE ELECTROSTATICS */
571 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
572 F = _mm_setzero_pd();
573 GMX_MM_TRANSPOSE2_PD(Y,F);
574 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
575 H = _mm_setzero_pd();
576 GMX_MM_TRANSPOSE2_PD(G,H);
577 Heps = _mm_mul_pd(vfeps,H);
578 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
579 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
580 velec = _mm_mul_pd(qq10,VV);
581 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
582 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
586 velecsum = _mm_add_pd(velecsum,velec);
590 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
592 /* Calculate temporary vectorial force */
593 tx = _mm_mul_pd(fscal,dx10);
594 ty = _mm_mul_pd(fscal,dy10);
595 tz = _mm_mul_pd(fscal,dz10);
597 /* Update vectorial force */
598 fix1 = _mm_add_pd(fix1,tx);
599 fiy1 = _mm_add_pd(fiy1,ty);
600 fiz1 = _mm_add_pd(fiz1,tz);
602 fjx0 = _mm_add_pd(fjx0,tx);
603 fjy0 = _mm_add_pd(fjy0,ty);
604 fjz0 = _mm_add_pd(fjz0,tz);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 r20 = _mm_mul_pd(rsq20,rinv20);
612 /* Compute parameters for interactions between i and j atoms */
613 qq20 = _mm_mul_pd(iq2,jq0);
615 /* Calculate table index by multiplying r with table scale and truncate to integer */
616 rt = _mm_mul_pd(r20,vftabscale);
617 vfitab = _mm_cvttpd_epi32(rt);
618 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
619 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
621 /* CUBIC SPLINE TABLE ELECTROSTATICS */
622 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
623 F = _mm_setzero_pd();
624 GMX_MM_TRANSPOSE2_PD(Y,F);
625 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
626 H = _mm_setzero_pd();
627 GMX_MM_TRANSPOSE2_PD(G,H);
628 Heps = _mm_mul_pd(vfeps,H);
629 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
630 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
631 velec = _mm_mul_pd(qq20,VV);
632 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
633 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
637 velecsum = _mm_add_pd(velecsum,velec);
641 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
643 /* Calculate temporary vectorial force */
644 tx = _mm_mul_pd(fscal,dx20);
645 ty = _mm_mul_pd(fscal,dy20);
646 tz = _mm_mul_pd(fscal,dz20);
648 /* Update vectorial force */
649 fix2 = _mm_add_pd(fix2,tx);
650 fiy2 = _mm_add_pd(fiy2,ty);
651 fiz2 = _mm_add_pd(fiz2,tz);
653 fjx0 = _mm_add_pd(fjx0,tx);
654 fjy0 = _mm_add_pd(fjy0,ty);
655 fjz0 = _mm_add_pd(fjz0,tz);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 r30 = _mm_mul_pd(rsq30,rinv30);
663 /* Compute parameters for interactions between i and j atoms */
664 qq30 = _mm_mul_pd(iq3,jq0);
666 /* Calculate table index by multiplying r with table scale and truncate to integer */
667 rt = _mm_mul_pd(r30,vftabscale);
668 vfitab = _mm_cvttpd_epi32(rt);
669 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
670 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
672 /* CUBIC SPLINE TABLE ELECTROSTATICS */
673 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
674 F = _mm_setzero_pd();
675 GMX_MM_TRANSPOSE2_PD(Y,F);
676 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
677 H = _mm_setzero_pd();
678 GMX_MM_TRANSPOSE2_PD(G,H);
679 Heps = _mm_mul_pd(vfeps,H);
680 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
681 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
682 velec = _mm_mul_pd(qq30,VV);
683 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
684 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
686 /* Update potential sum for this i atom from the interaction with this j atom. */
687 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
688 velecsum = _mm_add_pd(velecsum,velec);
692 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
694 /* Calculate temporary vectorial force */
695 tx = _mm_mul_pd(fscal,dx30);
696 ty = _mm_mul_pd(fscal,dy30);
697 tz = _mm_mul_pd(fscal,dz30);
699 /* Update vectorial force */
700 fix3 = _mm_add_pd(fix3,tx);
701 fiy3 = _mm_add_pd(fiy3,ty);
702 fiz3 = _mm_add_pd(fiz3,tz);
704 fjx0 = _mm_add_pd(fjx0,tx);
705 fjy0 = _mm_add_pd(fjy0,ty);
706 fjz0 = _mm_add_pd(fjz0,tz);
708 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
710 /* Inner loop uses 188 flops */
713 /* End of innermost loop */
715 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
716 f+i_coord_offset,fshift+i_shift_offset);
719 /* Update potential energies */
720 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
721 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
723 /* Increment number of inner iterations */
724 inneriter += j_index_end - j_index_start;
726 /* Outer loop uses 26 flops */
729 /* Increment number of outer iterations */
732 /* Update outer/inner flops */
734 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*188);
737 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_double
738 * Electrostatics interaction: CubicSplineTable
739 * VdW interaction: CubicSplineTable
740 * Geometry: Water4-Particle
741 * Calculate force/pot: Force
744 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_double
745 (t_nblist * gmx_restrict nlist,
746 rvec * gmx_restrict xx,
747 rvec * gmx_restrict ff,
748 struct t_forcerec * gmx_restrict fr,
749 t_mdatoms * gmx_restrict mdatoms,
750 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
751 t_nrnb * gmx_restrict nrnb)
753 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
754 * just 0 for non-waters.
755 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
756 * jnr indices corresponding to data put in the four positions in the SIMD register.
758 int i_shift_offset,i_coord_offset,outeriter,inneriter;
759 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
761 int j_coord_offsetA,j_coord_offsetB;
762 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
764 real *shiftvec,*fshift,*x,*f;
765 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
767 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
769 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
771 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
773 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
774 int vdwjidx0A,vdwjidx0B;
775 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
776 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
777 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
778 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
779 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
780 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
783 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
786 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
787 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
789 __m128i ifour = _mm_set1_epi32(4);
790 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
792 __m128d dummy_mask,cutoff_mask;
793 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
794 __m128d one = _mm_set1_pd(1.0);
795 __m128d two = _mm_set1_pd(2.0);
801 jindex = nlist->jindex;
803 shiftidx = nlist->shift;
805 shiftvec = fr->shift_vec[0];
806 fshift = fr->fshift[0];
807 facel = _mm_set1_pd(fr->ic->epsfac);
808 charge = mdatoms->chargeA;
809 nvdwtype = fr->ntype;
811 vdwtype = mdatoms->typeA;
813 vftab = kernel_data->table_elec_vdw->data;
814 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
816 /* Setup water-specific parameters */
817 inr = nlist->iinr[0];
818 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
819 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
820 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
821 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
823 /* Avoid stupid compiler warnings */
831 /* Start outer loop over neighborlists */
832 for(iidx=0; iidx<nri; iidx++)
834 /* Load shift vector for this list */
835 i_shift_offset = DIM*shiftidx[iidx];
837 /* Load limits for loop over neighbors */
838 j_index_start = jindex[iidx];
839 j_index_end = jindex[iidx+1];
841 /* Get outer coordinate index */
843 i_coord_offset = DIM*inr;
845 /* Load i particle coords and add shift vector */
846 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
847 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
849 fix0 = _mm_setzero_pd();
850 fiy0 = _mm_setzero_pd();
851 fiz0 = _mm_setzero_pd();
852 fix1 = _mm_setzero_pd();
853 fiy1 = _mm_setzero_pd();
854 fiz1 = _mm_setzero_pd();
855 fix2 = _mm_setzero_pd();
856 fiy2 = _mm_setzero_pd();
857 fiz2 = _mm_setzero_pd();
858 fix3 = _mm_setzero_pd();
859 fiy3 = _mm_setzero_pd();
860 fiz3 = _mm_setzero_pd();
862 /* Start inner kernel loop */
863 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
866 /* Get j neighbor index, and coordinate index */
869 j_coord_offsetA = DIM*jnrA;
870 j_coord_offsetB = DIM*jnrB;
872 /* load j atom coordinates */
873 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
876 /* Calculate displacement vector */
877 dx00 = _mm_sub_pd(ix0,jx0);
878 dy00 = _mm_sub_pd(iy0,jy0);
879 dz00 = _mm_sub_pd(iz0,jz0);
880 dx10 = _mm_sub_pd(ix1,jx0);
881 dy10 = _mm_sub_pd(iy1,jy0);
882 dz10 = _mm_sub_pd(iz1,jz0);
883 dx20 = _mm_sub_pd(ix2,jx0);
884 dy20 = _mm_sub_pd(iy2,jy0);
885 dz20 = _mm_sub_pd(iz2,jz0);
886 dx30 = _mm_sub_pd(ix3,jx0);
887 dy30 = _mm_sub_pd(iy3,jy0);
888 dz30 = _mm_sub_pd(iz3,jz0);
890 /* Calculate squared distance and things based on it */
891 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
892 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
893 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
894 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
896 rinv00 = sse41_invsqrt_d(rsq00);
897 rinv10 = sse41_invsqrt_d(rsq10);
898 rinv20 = sse41_invsqrt_d(rsq20);
899 rinv30 = sse41_invsqrt_d(rsq30);
901 /* Load parameters for j particles */
902 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
903 vdwjidx0A = 2*vdwtype[jnrA+0];
904 vdwjidx0B = 2*vdwtype[jnrB+0];
906 fjx0 = _mm_setzero_pd();
907 fjy0 = _mm_setzero_pd();
908 fjz0 = _mm_setzero_pd();
910 /**************************
911 * CALCULATE INTERACTIONS *
912 **************************/
914 r00 = _mm_mul_pd(rsq00,rinv00);
916 /* Compute parameters for interactions between i and j atoms */
917 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
918 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
920 /* Calculate table index by multiplying r with table scale and truncate to integer */
921 rt = _mm_mul_pd(r00,vftabscale);
922 vfitab = _mm_cvttpd_epi32(rt);
923 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
924 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
926 /* CUBIC SPLINE TABLE DISPERSION */
927 vfitab = _mm_add_epi32(vfitab,ifour);
928 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
929 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
930 GMX_MM_TRANSPOSE2_PD(Y,F);
931 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
932 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
933 GMX_MM_TRANSPOSE2_PD(G,H);
934 Heps = _mm_mul_pd(vfeps,H);
935 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
936 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
937 fvdw6 = _mm_mul_pd(c6_00,FF);
939 /* CUBIC SPLINE TABLE REPULSION */
940 vfitab = _mm_add_epi32(vfitab,ifour);
941 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
942 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
943 GMX_MM_TRANSPOSE2_PD(Y,F);
944 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
945 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
946 GMX_MM_TRANSPOSE2_PD(G,H);
947 Heps = _mm_mul_pd(vfeps,H);
948 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
949 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
950 fvdw12 = _mm_mul_pd(c12_00,FF);
951 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
955 /* Calculate temporary vectorial force */
956 tx = _mm_mul_pd(fscal,dx00);
957 ty = _mm_mul_pd(fscal,dy00);
958 tz = _mm_mul_pd(fscal,dz00);
960 /* Update vectorial force */
961 fix0 = _mm_add_pd(fix0,tx);
962 fiy0 = _mm_add_pd(fiy0,ty);
963 fiz0 = _mm_add_pd(fiz0,tz);
965 fjx0 = _mm_add_pd(fjx0,tx);
966 fjy0 = _mm_add_pd(fjy0,ty);
967 fjz0 = _mm_add_pd(fjz0,tz);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 r10 = _mm_mul_pd(rsq10,rinv10);
975 /* Compute parameters for interactions between i and j atoms */
976 qq10 = _mm_mul_pd(iq1,jq0);
978 /* Calculate table index by multiplying r with table scale and truncate to integer */
979 rt = _mm_mul_pd(r10,vftabscale);
980 vfitab = _mm_cvttpd_epi32(rt);
981 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
982 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
984 /* CUBIC SPLINE TABLE ELECTROSTATICS */
985 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
986 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
987 GMX_MM_TRANSPOSE2_PD(Y,F);
988 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
989 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
990 GMX_MM_TRANSPOSE2_PD(G,H);
991 Heps = _mm_mul_pd(vfeps,H);
992 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
993 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
994 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
998 /* Calculate temporary vectorial force */
999 tx = _mm_mul_pd(fscal,dx10);
1000 ty = _mm_mul_pd(fscal,dy10);
1001 tz = _mm_mul_pd(fscal,dz10);
1003 /* Update vectorial force */
1004 fix1 = _mm_add_pd(fix1,tx);
1005 fiy1 = _mm_add_pd(fiy1,ty);
1006 fiz1 = _mm_add_pd(fiz1,tz);
1008 fjx0 = _mm_add_pd(fjx0,tx);
1009 fjy0 = _mm_add_pd(fjy0,ty);
1010 fjz0 = _mm_add_pd(fjz0,tz);
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 r20 = _mm_mul_pd(rsq20,rinv20);
1018 /* Compute parameters for interactions between i and j atoms */
1019 qq20 = _mm_mul_pd(iq2,jq0);
1021 /* Calculate table index by multiplying r with table scale and truncate to integer */
1022 rt = _mm_mul_pd(r20,vftabscale);
1023 vfitab = _mm_cvttpd_epi32(rt);
1024 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1025 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1027 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1028 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1029 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1030 GMX_MM_TRANSPOSE2_PD(Y,F);
1031 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1032 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1033 GMX_MM_TRANSPOSE2_PD(G,H);
1034 Heps = _mm_mul_pd(vfeps,H);
1035 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1036 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1037 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1041 /* Calculate temporary vectorial force */
1042 tx = _mm_mul_pd(fscal,dx20);
1043 ty = _mm_mul_pd(fscal,dy20);
1044 tz = _mm_mul_pd(fscal,dz20);
1046 /* Update vectorial force */
1047 fix2 = _mm_add_pd(fix2,tx);
1048 fiy2 = _mm_add_pd(fiy2,ty);
1049 fiz2 = _mm_add_pd(fiz2,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 r30 = _mm_mul_pd(rsq30,rinv30);
1061 /* Compute parameters for interactions between i and j atoms */
1062 qq30 = _mm_mul_pd(iq3,jq0);
1064 /* Calculate table index by multiplying r with table scale and truncate to integer */
1065 rt = _mm_mul_pd(r30,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(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1070 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1071 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1072 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1073 GMX_MM_TRANSPOSE2_PD(Y,F);
1074 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1075 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
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(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1084 /* Calculate temporary vectorial force */
1085 tx = _mm_mul_pd(fscal,dx30);
1086 ty = _mm_mul_pd(fscal,dy30);
1087 tz = _mm_mul_pd(fscal,dz30);
1089 /* Update vectorial force */
1090 fix3 = _mm_add_pd(fix3,tx);
1091 fiy3 = _mm_add_pd(fiy3,ty);
1092 fiz3 = _mm_add_pd(fiz3,tz);
1094 fjx0 = _mm_add_pd(fjx0,tx);
1095 fjy0 = _mm_add_pd(fjy0,ty);
1096 fjz0 = _mm_add_pd(fjz0,tz);
1098 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1100 /* Inner loop uses 168 flops */
1103 if(jidx<j_index_end)
1107 j_coord_offsetA = DIM*jnrA;
1109 /* load j atom coordinates */
1110 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1113 /* Calculate displacement vector */
1114 dx00 = _mm_sub_pd(ix0,jx0);
1115 dy00 = _mm_sub_pd(iy0,jy0);
1116 dz00 = _mm_sub_pd(iz0,jz0);
1117 dx10 = _mm_sub_pd(ix1,jx0);
1118 dy10 = _mm_sub_pd(iy1,jy0);
1119 dz10 = _mm_sub_pd(iz1,jz0);
1120 dx20 = _mm_sub_pd(ix2,jx0);
1121 dy20 = _mm_sub_pd(iy2,jy0);
1122 dz20 = _mm_sub_pd(iz2,jz0);
1123 dx30 = _mm_sub_pd(ix3,jx0);
1124 dy30 = _mm_sub_pd(iy3,jy0);
1125 dz30 = _mm_sub_pd(iz3,jz0);
1127 /* Calculate squared distance and things based on it */
1128 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1129 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1130 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1131 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1133 rinv00 = sse41_invsqrt_d(rsq00);
1134 rinv10 = sse41_invsqrt_d(rsq10);
1135 rinv20 = sse41_invsqrt_d(rsq20);
1136 rinv30 = sse41_invsqrt_d(rsq30);
1138 /* Load parameters for j particles */
1139 jq0 = _mm_load_sd(charge+jnrA+0);
1140 vdwjidx0A = 2*vdwtype[jnrA+0];
1142 fjx0 = _mm_setzero_pd();
1143 fjy0 = _mm_setzero_pd();
1144 fjz0 = _mm_setzero_pd();
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 r00 = _mm_mul_pd(rsq00,rinv00);
1152 /* Compute parameters for interactions between i and j atoms */
1153 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1155 /* Calculate table index by multiplying r with table scale and truncate to integer */
1156 rt = _mm_mul_pd(r00,vftabscale);
1157 vfitab = _mm_cvttpd_epi32(rt);
1158 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1159 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1161 /* CUBIC SPLINE TABLE DISPERSION */
1162 vfitab = _mm_add_epi32(vfitab,ifour);
1163 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1164 F = _mm_setzero_pd();
1165 GMX_MM_TRANSPOSE2_PD(Y,F);
1166 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1167 H = _mm_setzero_pd();
1168 GMX_MM_TRANSPOSE2_PD(G,H);
1169 Heps = _mm_mul_pd(vfeps,H);
1170 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1171 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1172 fvdw6 = _mm_mul_pd(c6_00,FF);
1174 /* CUBIC SPLINE TABLE REPULSION */
1175 vfitab = _mm_add_epi32(vfitab,ifour);
1176 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1177 F = _mm_setzero_pd();
1178 GMX_MM_TRANSPOSE2_PD(Y,F);
1179 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1180 H = _mm_setzero_pd();
1181 GMX_MM_TRANSPOSE2_PD(G,H);
1182 Heps = _mm_mul_pd(vfeps,H);
1183 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1184 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1185 fvdw12 = _mm_mul_pd(c12_00,FF);
1186 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1190 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1192 /* Calculate temporary vectorial force */
1193 tx = _mm_mul_pd(fscal,dx00);
1194 ty = _mm_mul_pd(fscal,dy00);
1195 tz = _mm_mul_pd(fscal,dz00);
1197 /* Update vectorial force */
1198 fix0 = _mm_add_pd(fix0,tx);
1199 fiy0 = _mm_add_pd(fiy0,ty);
1200 fiz0 = _mm_add_pd(fiz0,tz);
1202 fjx0 = _mm_add_pd(fjx0,tx);
1203 fjy0 = _mm_add_pd(fjy0,ty);
1204 fjz0 = _mm_add_pd(fjz0,tz);
1206 /**************************
1207 * CALCULATE INTERACTIONS *
1208 **************************/
1210 r10 = _mm_mul_pd(rsq10,rinv10);
1212 /* Compute parameters for interactions between i and j atoms */
1213 qq10 = _mm_mul_pd(iq1,jq0);
1215 /* Calculate table index by multiplying r with table scale and truncate to integer */
1216 rt = _mm_mul_pd(r10,vftabscale);
1217 vfitab = _mm_cvttpd_epi32(rt);
1218 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1219 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1221 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1222 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1223 F = _mm_setzero_pd();
1224 GMX_MM_TRANSPOSE2_PD(Y,F);
1225 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1226 H = _mm_setzero_pd();
1227 GMX_MM_TRANSPOSE2_PD(G,H);
1228 Heps = _mm_mul_pd(vfeps,H);
1229 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1230 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1231 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1235 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1237 /* Calculate temporary vectorial force */
1238 tx = _mm_mul_pd(fscal,dx10);
1239 ty = _mm_mul_pd(fscal,dy10);
1240 tz = _mm_mul_pd(fscal,dz10);
1242 /* Update vectorial force */
1243 fix1 = _mm_add_pd(fix1,tx);
1244 fiy1 = _mm_add_pd(fiy1,ty);
1245 fiz1 = _mm_add_pd(fiz1,tz);
1247 fjx0 = _mm_add_pd(fjx0,tx);
1248 fjy0 = _mm_add_pd(fjy0,ty);
1249 fjz0 = _mm_add_pd(fjz0,tz);
1251 /**************************
1252 * CALCULATE INTERACTIONS *
1253 **************************/
1255 r20 = _mm_mul_pd(rsq20,rinv20);
1257 /* Compute parameters for interactions between i and j atoms */
1258 qq20 = _mm_mul_pd(iq2,jq0);
1260 /* Calculate table index by multiplying r with table scale and truncate to integer */
1261 rt = _mm_mul_pd(r20,vftabscale);
1262 vfitab = _mm_cvttpd_epi32(rt);
1263 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1264 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1266 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1267 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1268 F = _mm_setzero_pd();
1269 GMX_MM_TRANSPOSE2_PD(Y,F);
1270 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1271 H = _mm_setzero_pd();
1272 GMX_MM_TRANSPOSE2_PD(G,H);
1273 Heps = _mm_mul_pd(vfeps,H);
1274 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1275 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1276 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1280 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1282 /* Calculate temporary vectorial force */
1283 tx = _mm_mul_pd(fscal,dx20);
1284 ty = _mm_mul_pd(fscal,dy20);
1285 tz = _mm_mul_pd(fscal,dz20);
1287 /* Update vectorial force */
1288 fix2 = _mm_add_pd(fix2,tx);
1289 fiy2 = _mm_add_pd(fiy2,ty);
1290 fiz2 = _mm_add_pd(fiz2,tz);
1292 fjx0 = _mm_add_pd(fjx0,tx);
1293 fjy0 = _mm_add_pd(fjy0,ty);
1294 fjz0 = _mm_add_pd(fjz0,tz);
1296 /**************************
1297 * CALCULATE INTERACTIONS *
1298 **************************/
1300 r30 = _mm_mul_pd(rsq30,rinv30);
1302 /* Compute parameters for interactions between i and j atoms */
1303 qq30 = _mm_mul_pd(iq3,jq0);
1305 /* Calculate table index by multiplying r with table scale and truncate to integer */
1306 rt = _mm_mul_pd(r30,vftabscale);
1307 vfitab = _mm_cvttpd_epi32(rt);
1308 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1309 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1311 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1312 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1313 F = _mm_setzero_pd();
1314 GMX_MM_TRANSPOSE2_PD(Y,F);
1315 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1316 H = _mm_setzero_pd();
1317 GMX_MM_TRANSPOSE2_PD(G,H);
1318 Heps = _mm_mul_pd(vfeps,H);
1319 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1320 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1321 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1325 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1327 /* Calculate temporary vectorial force */
1328 tx = _mm_mul_pd(fscal,dx30);
1329 ty = _mm_mul_pd(fscal,dy30);
1330 tz = _mm_mul_pd(fscal,dz30);
1332 /* Update vectorial force */
1333 fix3 = _mm_add_pd(fix3,tx);
1334 fiy3 = _mm_add_pd(fiy3,ty);
1335 fiz3 = _mm_add_pd(fiz3,tz);
1337 fjx0 = _mm_add_pd(fjx0,tx);
1338 fjy0 = _mm_add_pd(fjy0,ty);
1339 fjz0 = _mm_add_pd(fjz0,tz);
1341 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1343 /* Inner loop uses 168 flops */
1346 /* End of innermost loop */
1348 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1349 f+i_coord_offset,fshift+i_shift_offset);
1351 /* Increment number of inner iterations */
1352 inneriter += j_index_end - j_index_start;
1354 /* Outer loop uses 24 flops */
1357 /* Increment number of outer iterations */
1360 /* Update outer/inner flops */
1362 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*168);