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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_GeomW3P1_VF_sse4_1_double
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_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;
85 int vdwjidx0A,vdwjidx0B;
86 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
97 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_pd(fr->ic->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_elec_vdw->data;
124 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
129 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
130 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 /* Avoid stupid compiler warnings */
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _mm_setzero_pd();
160 fiy0 = _mm_setzero_pd();
161 fiz0 = _mm_setzero_pd();
162 fix1 = _mm_setzero_pd();
163 fiy1 = _mm_setzero_pd();
164 fiz1 = _mm_setzero_pd();
165 fix2 = _mm_setzero_pd();
166 fiy2 = _mm_setzero_pd();
167 fiz2 = _mm_setzero_pd();
169 /* Reset potential sums */
170 velecsum = _mm_setzero_pd();
171 vvdwsum = _mm_setzero_pd();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
177 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
183 /* load j atom coordinates */
184 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
187 /* Calculate displacement vector */
188 dx00 = _mm_sub_pd(ix0,jx0);
189 dy00 = _mm_sub_pd(iy0,jy0);
190 dz00 = _mm_sub_pd(iz0,jz0);
191 dx10 = _mm_sub_pd(ix1,jx0);
192 dy10 = _mm_sub_pd(iy1,jy0);
193 dz10 = _mm_sub_pd(iz1,jz0);
194 dx20 = _mm_sub_pd(ix2,jx0);
195 dy20 = _mm_sub_pd(iy2,jy0);
196 dz20 = _mm_sub_pd(iz2,jz0);
198 /* Calculate squared distance and things based on it */
199 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
200 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
201 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
203 rinv00 = sse41_invsqrt_d(rsq00);
204 rinv10 = sse41_invsqrt_d(rsq10);
205 rinv20 = sse41_invsqrt_d(rsq20);
207 /* Load parameters for j particles */
208 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
209 vdwjidx0A = 2*vdwtype[jnrA+0];
210 vdwjidx0B = 2*vdwtype[jnrB+0];
212 fjx0 = _mm_setzero_pd();
213 fjy0 = _mm_setzero_pd();
214 fjz0 = _mm_setzero_pd();
216 /**************************
217 * CALCULATE INTERACTIONS *
218 **************************/
220 r00 = _mm_mul_pd(rsq00,rinv00);
222 /* Compute parameters for interactions between i and j atoms */
223 qq00 = _mm_mul_pd(iq0,jq0);
224 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
225 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
227 /* Calculate table index by multiplying r with table scale and truncate to integer */
228 rt = _mm_mul_pd(r00,vftabscale);
229 vfitab = _mm_cvttpd_epi32(rt);
230 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
231 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
233 /* CUBIC SPLINE TABLE ELECTROSTATICS */
234 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
235 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
236 GMX_MM_TRANSPOSE2_PD(Y,F);
237 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
238 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
239 GMX_MM_TRANSPOSE2_PD(G,H);
240 Heps = _mm_mul_pd(vfeps,H);
241 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
242 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
243 velec = _mm_mul_pd(qq00,VV);
244 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
245 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
247 /* CUBIC SPLINE TABLE DISPERSION */
248 vfitab = _mm_add_epi32(vfitab,ifour);
249 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
250 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
251 GMX_MM_TRANSPOSE2_PD(Y,F);
252 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
253 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
254 GMX_MM_TRANSPOSE2_PD(G,H);
255 Heps = _mm_mul_pd(vfeps,H);
256 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
257 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
258 vvdw6 = _mm_mul_pd(c6_00,VV);
259 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
260 fvdw6 = _mm_mul_pd(c6_00,FF);
262 /* CUBIC SPLINE TABLE REPULSION */
263 vfitab = _mm_add_epi32(vfitab,ifour);
264 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
265 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
266 GMX_MM_TRANSPOSE2_PD(Y,F);
267 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
268 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
269 GMX_MM_TRANSPOSE2_PD(G,H);
270 Heps = _mm_mul_pd(vfeps,H);
271 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
272 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
273 vvdw12 = _mm_mul_pd(c12_00,VV);
274 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
275 fvdw12 = _mm_mul_pd(c12_00,FF);
276 vvdw = _mm_add_pd(vvdw12,vvdw6);
277 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 velecsum = _mm_add_pd(velecsum,velec);
281 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
283 fscal = _mm_add_pd(felec,fvdw);
285 /* Calculate temporary vectorial force */
286 tx = _mm_mul_pd(fscal,dx00);
287 ty = _mm_mul_pd(fscal,dy00);
288 tz = _mm_mul_pd(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm_add_pd(fix0,tx);
292 fiy0 = _mm_add_pd(fiy0,ty);
293 fiz0 = _mm_add_pd(fiz0,tz);
295 fjx0 = _mm_add_pd(fjx0,tx);
296 fjy0 = _mm_add_pd(fjy0,ty);
297 fjz0 = _mm_add_pd(fjz0,tz);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 r10 = _mm_mul_pd(rsq10,rinv10);
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_pd(iq1,jq0);
308 /* Calculate table index by multiplying r with table scale and truncate to integer */
309 rt = _mm_mul_pd(r10,vftabscale);
310 vfitab = _mm_cvttpd_epi32(rt);
311 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
312 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
314 /* CUBIC SPLINE TABLE ELECTROSTATICS */
315 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
316 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
317 GMX_MM_TRANSPOSE2_PD(Y,F);
318 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
319 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
320 GMX_MM_TRANSPOSE2_PD(G,H);
321 Heps = _mm_mul_pd(vfeps,H);
322 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
323 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
324 velec = _mm_mul_pd(qq10,VV);
325 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
326 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm_add_pd(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_pd(fscal,dx10);
335 ty = _mm_mul_pd(fscal,dy10);
336 tz = _mm_mul_pd(fscal,dz10);
338 /* Update vectorial force */
339 fix1 = _mm_add_pd(fix1,tx);
340 fiy1 = _mm_add_pd(fiy1,ty);
341 fiz1 = _mm_add_pd(fiz1,tz);
343 fjx0 = _mm_add_pd(fjx0,tx);
344 fjy0 = _mm_add_pd(fjy0,ty);
345 fjz0 = _mm_add_pd(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r20 = _mm_mul_pd(rsq20,rinv20);
353 /* Compute parameters for interactions between i and j atoms */
354 qq20 = _mm_mul_pd(iq2,jq0);
356 /* Calculate table index by multiplying r with table scale and truncate to integer */
357 rt = _mm_mul_pd(r20,vftabscale);
358 vfitab = _mm_cvttpd_epi32(rt);
359 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
360 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
363 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
364 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
365 GMX_MM_TRANSPOSE2_PD(Y,F);
366 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
367 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
368 GMX_MM_TRANSPOSE2_PD(G,H);
369 Heps = _mm_mul_pd(vfeps,H);
370 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
371 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
372 velec = _mm_mul_pd(qq20,VV);
373 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
374 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm_add_pd(velecsum,velec);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_pd(fscal,dx20);
383 ty = _mm_mul_pd(fscal,dy20);
384 tz = _mm_mul_pd(fscal,dz20);
386 /* Update vectorial force */
387 fix2 = _mm_add_pd(fix2,tx);
388 fiy2 = _mm_add_pd(fiy2,ty);
389 fiz2 = _mm_add_pd(fiz2,tz);
391 fjx0 = _mm_add_pd(fjx0,tx);
392 fjy0 = _mm_add_pd(fjy0,ty);
393 fjz0 = _mm_add_pd(fjz0,tz);
395 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
397 /* Inner loop uses 162 flops */
404 j_coord_offsetA = DIM*jnrA;
406 /* load j atom coordinates */
407 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
410 /* Calculate displacement vector */
411 dx00 = _mm_sub_pd(ix0,jx0);
412 dy00 = _mm_sub_pd(iy0,jy0);
413 dz00 = _mm_sub_pd(iz0,jz0);
414 dx10 = _mm_sub_pd(ix1,jx0);
415 dy10 = _mm_sub_pd(iy1,jy0);
416 dz10 = _mm_sub_pd(iz1,jz0);
417 dx20 = _mm_sub_pd(ix2,jx0);
418 dy20 = _mm_sub_pd(iy2,jy0);
419 dz20 = _mm_sub_pd(iz2,jz0);
421 /* Calculate squared distance and things based on it */
422 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
423 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
424 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
426 rinv00 = sse41_invsqrt_d(rsq00);
427 rinv10 = sse41_invsqrt_d(rsq10);
428 rinv20 = sse41_invsqrt_d(rsq20);
430 /* Load parameters for j particles */
431 jq0 = _mm_load_sd(charge+jnrA+0);
432 vdwjidx0A = 2*vdwtype[jnrA+0];
434 fjx0 = _mm_setzero_pd();
435 fjy0 = _mm_setzero_pd();
436 fjz0 = _mm_setzero_pd();
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 r00 = _mm_mul_pd(rsq00,rinv00);
444 /* Compute parameters for interactions between i and j atoms */
445 qq00 = _mm_mul_pd(iq0,jq0);
446 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
448 /* Calculate table index by multiplying r with table scale and truncate to integer */
449 rt = _mm_mul_pd(r00,vftabscale);
450 vfitab = _mm_cvttpd_epi32(rt);
451 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
452 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
454 /* CUBIC SPLINE TABLE ELECTROSTATICS */
455 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
456 F = _mm_setzero_pd();
457 GMX_MM_TRANSPOSE2_PD(Y,F);
458 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
459 H = _mm_setzero_pd();
460 GMX_MM_TRANSPOSE2_PD(G,H);
461 Heps = _mm_mul_pd(vfeps,H);
462 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
463 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
464 velec = _mm_mul_pd(qq00,VV);
465 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
466 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
468 /* CUBIC SPLINE TABLE DISPERSION */
469 vfitab = _mm_add_epi32(vfitab,ifour);
470 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
471 F = _mm_setzero_pd();
472 GMX_MM_TRANSPOSE2_PD(Y,F);
473 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
474 H = _mm_setzero_pd();
475 GMX_MM_TRANSPOSE2_PD(G,H);
476 Heps = _mm_mul_pd(vfeps,H);
477 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
478 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
479 vvdw6 = _mm_mul_pd(c6_00,VV);
480 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
481 fvdw6 = _mm_mul_pd(c6_00,FF);
483 /* CUBIC SPLINE TABLE REPULSION */
484 vfitab = _mm_add_epi32(vfitab,ifour);
485 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
486 F = _mm_setzero_pd();
487 GMX_MM_TRANSPOSE2_PD(Y,F);
488 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
489 H = _mm_setzero_pd();
490 GMX_MM_TRANSPOSE2_PD(G,H);
491 Heps = _mm_mul_pd(vfeps,H);
492 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
493 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
494 vvdw12 = _mm_mul_pd(c12_00,VV);
495 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
496 fvdw12 = _mm_mul_pd(c12_00,FF);
497 vvdw = _mm_add_pd(vvdw12,vvdw6);
498 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
502 velecsum = _mm_add_pd(velecsum,velec);
503 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
504 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
506 fscal = _mm_add_pd(felec,fvdw);
508 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
510 /* Calculate temporary vectorial force */
511 tx = _mm_mul_pd(fscal,dx00);
512 ty = _mm_mul_pd(fscal,dy00);
513 tz = _mm_mul_pd(fscal,dz00);
515 /* Update vectorial force */
516 fix0 = _mm_add_pd(fix0,tx);
517 fiy0 = _mm_add_pd(fiy0,ty);
518 fiz0 = _mm_add_pd(fiz0,tz);
520 fjx0 = _mm_add_pd(fjx0,tx);
521 fjy0 = _mm_add_pd(fjy0,ty);
522 fjz0 = _mm_add_pd(fjz0,tz);
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 r10 = _mm_mul_pd(rsq10,rinv10);
530 /* Compute parameters for interactions between i and j atoms */
531 qq10 = _mm_mul_pd(iq1,jq0);
533 /* Calculate table index by multiplying r with table scale and truncate to integer */
534 rt = _mm_mul_pd(r10,vftabscale);
535 vfitab = _mm_cvttpd_epi32(rt);
536 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
537 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
539 /* CUBIC SPLINE TABLE ELECTROSTATICS */
540 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
541 F = _mm_setzero_pd();
542 GMX_MM_TRANSPOSE2_PD(Y,F);
543 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
544 H = _mm_setzero_pd();
545 GMX_MM_TRANSPOSE2_PD(G,H);
546 Heps = _mm_mul_pd(vfeps,H);
547 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
548 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
549 velec = _mm_mul_pd(qq10,VV);
550 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
551 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
555 velecsum = _mm_add_pd(velecsum,velec);
559 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
561 /* Calculate temporary vectorial force */
562 tx = _mm_mul_pd(fscal,dx10);
563 ty = _mm_mul_pd(fscal,dy10);
564 tz = _mm_mul_pd(fscal,dz10);
566 /* Update vectorial force */
567 fix1 = _mm_add_pd(fix1,tx);
568 fiy1 = _mm_add_pd(fiy1,ty);
569 fiz1 = _mm_add_pd(fiz1,tz);
571 fjx0 = _mm_add_pd(fjx0,tx);
572 fjy0 = _mm_add_pd(fjy0,ty);
573 fjz0 = _mm_add_pd(fjz0,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 r20 = _mm_mul_pd(rsq20,rinv20);
581 /* Compute parameters for interactions between i and j atoms */
582 qq20 = _mm_mul_pd(iq2,jq0);
584 /* Calculate table index by multiplying r with table scale and truncate to integer */
585 rt = _mm_mul_pd(r20,vftabscale);
586 vfitab = _mm_cvttpd_epi32(rt);
587 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
588 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
590 /* CUBIC SPLINE TABLE ELECTROSTATICS */
591 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
592 F = _mm_setzero_pd();
593 GMX_MM_TRANSPOSE2_PD(Y,F);
594 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
595 H = _mm_setzero_pd();
596 GMX_MM_TRANSPOSE2_PD(G,H);
597 Heps = _mm_mul_pd(vfeps,H);
598 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
599 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
600 velec = _mm_mul_pd(qq20,VV);
601 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
602 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
606 velecsum = _mm_add_pd(velecsum,velec);
610 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
612 /* Calculate temporary vectorial force */
613 tx = _mm_mul_pd(fscal,dx20);
614 ty = _mm_mul_pd(fscal,dy20);
615 tz = _mm_mul_pd(fscal,dz20);
617 /* Update vectorial force */
618 fix2 = _mm_add_pd(fix2,tx);
619 fiy2 = _mm_add_pd(fiy2,ty);
620 fiz2 = _mm_add_pd(fiz2,tz);
622 fjx0 = _mm_add_pd(fjx0,tx);
623 fjy0 = _mm_add_pd(fjy0,ty);
624 fjz0 = _mm_add_pd(fjz0,tz);
626 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
628 /* Inner loop uses 162 flops */
631 /* End of innermost loop */
633 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
634 f+i_coord_offset,fshift+i_shift_offset);
637 /* Update potential energies */
638 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
639 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
641 /* Increment number of inner iterations */
642 inneriter += j_index_end - j_index_start;
644 /* Outer loop uses 20 flops */
647 /* Increment number of outer iterations */
650 /* Update outer/inner flops */
652 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
655 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_double
656 * Electrostatics interaction: CubicSplineTable
657 * VdW interaction: CubicSplineTable
658 * Geometry: Water3-Particle
659 * Calculate force/pot: Force
662 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_double
663 (t_nblist * gmx_restrict nlist,
664 rvec * gmx_restrict xx,
665 rvec * gmx_restrict ff,
666 struct t_forcerec * gmx_restrict fr,
667 t_mdatoms * gmx_restrict mdatoms,
668 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
669 t_nrnb * gmx_restrict nrnb)
671 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
672 * just 0 for non-waters.
673 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
674 * jnr indices corresponding to data put in the four positions in the SIMD register.
676 int i_shift_offset,i_coord_offset,outeriter,inneriter;
677 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
679 int j_coord_offsetA,j_coord_offsetB;
680 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
682 real *shiftvec,*fshift,*x,*f;
683 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
685 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
687 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
689 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
690 int vdwjidx0A,vdwjidx0B;
691 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
692 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
693 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
694 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
695 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
698 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
701 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
702 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
704 __m128i ifour = _mm_set1_epi32(4);
705 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
707 __m128d dummy_mask,cutoff_mask;
708 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
709 __m128d one = _mm_set1_pd(1.0);
710 __m128d two = _mm_set1_pd(2.0);
716 jindex = nlist->jindex;
718 shiftidx = nlist->shift;
720 shiftvec = fr->shift_vec[0];
721 fshift = fr->fshift[0];
722 facel = _mm_set1_pd(fr->ic->epsfac);
723 charge = mdatoms->chargeA;
724 nvdwtype = fr->ntype;
726 vdwtype = mdatoms->typeA;
728 vftab = kernel_data->table_elec_vdw->data;
729 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
731 /* Setup water-specific parameters */
732 inr = nlist->iinr[0];
733 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
734 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
735 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
736 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
738 /* Avoid stupid compiler warnings */
746 /* Start outer loop over neighborlists */
747 for(iidx=0; iidx<nri; iidx++)
749 /* Load shift vector for this list */
750 i_shift_offset = DIM*shiftidx[iidx];
752 /* Load limits for loop over neighbors */
753 j_index_start = jindex[iidx];
754 j_index_end = jindex[iidx+1];
756 /* Get outer coordinate index */
758 i_coord_offset = DIM*inr;
760 /* Load i particle coords and add shift vector */
761 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
762 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
764 fix0 = _mm_setzero_pd();
765 fiy0 = _mm_setzero_pd();
766 fiz0 = _mm_setzero_pd();
767 fix1 = _mm_setzero_pd();
768 fiy1 = _mm_setzero_pd();
769 fiz1 = _mm_setzero_pd();
770 fix2 = _mm_setzero_pd();
771 fiy2 = _mm_setzero_pd();
772 fiz2 = _mm_setzero_pd();
774 /* Start inner kernel loop */
775 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
778 /* Get j neighbor index, and coordinate index */
781 j_coord_offsetA = DIM*jnrA;
782 j_coord_offsetB = DIM*jnrB;
784 /* load j atom coordinates */
785 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
788 /* Calculate displacement vector */
789 dx00 = _mm_sub_pd(ix0,jx0);
790 dy00 = _mm_sub_pd(iy0,jy0);
791 dz00 = _mm_sub_pd(iz0,jz0);
792 dx10 = _mm_sub_pd(ix1,jx0);
793 dy10 = _mm_sub_pd(iy1,jy0);
794 dz10 = _mm_sub_pd(iz1,jz0);
795 dx20 = _mm_sub_pd(ix2,jx0);
796 dy20 = _mm_sub_pd(iy2,jy0);
797 dz20 = _mm_sub_pd(iz2,jz0);
799 /* Calculate squared distance and things based on it */
800 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
801 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
802 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
804 rinv00 = sse41_invsqrt_d(rsq00);
805 rinv10 = sse41_invsqrt_d(rsq10);
806 rinv20 = sse41_invsqrt_d(rsq20);
808 /* Load parameters for j particles */
809 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
810 vdwjidx0A = 2*vdwtype[jnrA+0];
811 vdwjidx0B = 2*vdwtype[jnrB+0];
813 fjx0 = _mm_setzero_pd();
814 fjy0 = _mm_setzero_pd();
815 fjz0 = _mm_setzero_pd();
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 r00 = _mm_mul_pd(rsq00,rinv00);
823 /* Compute parameters for interactions between i and j atoms */
824 qq00 = _mm_mul_pd(iq0,jq0);
825 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
826 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
828 /* Calculate table index by multiplying r with table scale and truncate to integer */
829 rt = _mm_mul_pd(r00,vftabscale);
830 vfitab = _mm_cvttpd_epi32(rt);
831 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
832 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
834 /* CUBIC SPLINE TABLE ELECTROSTATICS */
835 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
836 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
837 GMX_MM_TRANSPOSE2_PD(Y,F);
838 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
839 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
840 GMX_MM_TRANSPOSE2_PD(G,H);
841 Heps = _mm_mul_pd(vfeps,H);
842 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
843 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
844 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
846 /* CUBIC SPLINE TABLE DISPERSION */
847 vfitab = _mm_add_epi32(vfitab,ifour);
848 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
849 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
850 GMX_MM_TRANSPOSE2_PD(Y,F);
851 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
852 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
853 GMX_MM_TRANSPOSE2_PD(G,H);
854 Heps = _mm_mul_pd(vfeps,H);
855 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
856 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
857 fvdw6 = _mm_mul_pd(c6_00,FF);
859 /* CUBIC SPLINE TABLE REPULSION */
860 vfitab = _mm_add_epi32(vfitab,ifour);
861 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
862 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
863 GMX_MM_TRANSPOSE2_PD(Y,F);
864 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
865 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
866 GMX_MM_TRANSPOSE2_PD(G,H);
867 Heps = _mm_mul_pd(vfeps,H);
868 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
869 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
870 fvdw12 = _mm_mul_pd(c12_00,FF);
871 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
873 fscal = _mm_add_pd(felec,fvdw);
875 /* Calculate temporary vectorial force */
876 tx = _mm_mul_pd(fscal,dx00);
877 ty = _mm_mul_pd(fscal,dy00);
878 tz = _mm_mul_pd(fscal,dz00);
880 /* Update vectorial force */
881 fix0 = _mm_add_pd(fix0,tx);
882 fiy0 = _mm_add_pd(fiy0,ty);
883 fiz0 = _mm_add_pd(fiz0,tz);
885 fjx0 = _mm_add_pd(fjx0,tx);
886 fjy0 = _mm_add_pd(fjy0,ty);
887 fjz0 = _mm_add_pd(fjz0,tz);
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 r10 = _mm_mul_pd(rsq10,rinv10);
895 /* Compute parameters for interactions between i and j atoms */
896 qq10 = _mm_mul_pd(iq1,jq0);
898 /* Calculate table index by multiplying r with table scale and truncate to integer */
899 rt = _mm_mul_pd(r10,vftabscale);
900 vfitab = _mm_cvttpd_epi32(rt);
901 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
902 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
904 /* CUBIC SPLINE TABLE ELECTROSTATICS */
905 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
906 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
907 GMX_MM_TRANSPOSE2_PD(Y,F);
908 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
909 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
910 GMX_MM_TRANSPOSE2_PD(G,H);
911 Heps = _mm_mul_pd(vfeps,H);
912 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
913 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
914 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
918 /* Calculate temporary vectorial force */
919 tx = _mm_mul_pd(fscal,dx10);
920 ty = _mm_mul_pd(fscal,dy10);
921 tz = _mm_mul_pd(fscal,dz10);
923 /* Update vectorial force */
924 fix1 = _mm_add_pd(fix1,tx);
925 fiy1 = _mm_add_pd(fiy1,ty);
926 fiz1 = _mm_add_pd(fiz1,tz);
928 fjx0 = _mm_add_pd(fjx0,tx);
929 fjy0 = _mm_add_pd(fjy0,ty);
930 fjz0 = _mm_add_pd(fjz0,tz);
932 /**************************
933 * CALCULATE INTERACTIONS *
934 **************************/
936 r20 = _mm_mul_pd(rsq20,rinv20);
938 /* Compute parameters for interactions between i and j atoms */
939 qq20 = _mm_mul_pd(iq2,jq0);
941 /* Calculate table index by multiplying r with table scale and truncate to integer */
942 rt = _mm_mul_pd(r20,vftabscale);
943 vfitab = _mm_cvttpd_epi32(rt);
944 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
945 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
947 /* CUBIC SPLINE TABLE ELECTROSTATICS */
948 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
949 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
950 GMX_MM_TRANSPOSE2_PD(Y,F);
951 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
952 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
953 GMX_MM_TRANSPOSE2_PD(G,H);
954 Heps = _mm_mul_pd(vfeps,H);
955 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
956 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
957 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
961 /* Calculate temporary vectorial force */
962 tx = _mm_mul_pd(fscal,dx20);
963 ty = _mm_mul_pd(fscal,dy20);
964 tz = _mm_mul_pd(fscal,dz20);
966 /* Update vectorial force */
967 fix2 = _mm_add_pd(fix2,tx);
968 fiy2 = _mm_add_pd(fiy2,ty);
969 fiz2 = _mm_add_pd(fiz2,tz);
971 fjx0 = _mm_add_pd(fjx0,tx);
972 fjy0 = _mm_add_pd(fjy0,ty);
973 fjz0 = _mm_add_pd(fjz0,tz);
975 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
977 /* Inner loop uses 142 flops */
984 j_coord_offsetA = DIM*jnrA;
986 /* load j atom coordinates */
987 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
990 /* Calculate displacement vector */
991 dx00 = _mm_sub_pd(ix0,jx0);
992 dy00 = _mm_sub_pd(iy0,jy0);
993 dz00 = _mm_sub_pd(iz0,jz0);
994 dx10 = _mm_sub_pd(ix1,jx0);
995 dy10 = _mm_sub_pd(iy1,jy0);
996 dz10 = _mm_sub_pd(iz1,jz0);
997 dx20 = _mm_sub_pd(ix2,jx0);
998 dy20 = _mm_sub_pd(iy2,jy0);
999 dz20 = _mm_sub_pd(iz2,jz0);
1001 /* Calculate squared distance and things based on it */
1002 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1003 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1004 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1006 rinv00 = sse41_invsqrt_d(rsq00);
1007 rinv10 = sse41_invsqrt_d(rsq10);
1008 rinv20 = sse41_invsqrt_d(rsq20);
1010 /* Load parameters for j particles */
1011 jq0 = _mm_load_sd(charge+jnrA+0);
1012 vdwjidx0A = 2*vdwtype[jnrA+0];
1014 fjx0 = _mm_setzero_pd();
1015 fjy0 = _mm_setzero_pd();
1016 fjz0 = _mm_setzero_pd();
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 r00 = _mm_mul_pd(rsq00,rinv00);
1024 /* Compute parameters for interactions between i and j atoms */
1025 qq00 = _mm_mul_pd(iq0,jq0);
1026 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1028 /* Calculate table index by multiplying r with table scale and truncate to integer */
1029 rt = _mm_mul_pd(r00,vftabscale);
1030 vfitab = _mm_cvttpd_epi32(rt);
1031 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1032 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1034 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1035 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1036 F = _mm_setzero_pd();
1037 GMX_MM_TRANSPOSE2_PD(Y,F);
1038 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1039 H = _mm_setzero_pd();
1040 GMX_MM_TRANSPOSE2_PD(G,H);
1041 Heps = _mm_mul_pd(vfeps,H);
1042 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1043 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1044 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1046 /* CUBIC SPLINE TABLE DISPERSION */
1047 vfitab = _mm_add_epi32(vfitab,ifour);
1048 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1049 F = _mm_setzero_pd();
1050 GMX_MM_TRANSPOSE2_PD(Y,F);
1051 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1052 H = _mm_setzero_pd();
1053 GMX_MM_TRANSPOSE2_PD(G,H);
1054 Heps = _mm_mul_pd(vfeps,H);
1055 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1056 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1057 fvdw6 = _mm_mul_pd(c6_00,FF);
1059 /* CUBIC SPLINE TABLE REPULSION */
1060 vfitab = _mm_add_epi32(vfitab,ifour);
1061 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1062 F = _mm_setzero_pd();
1063 GMX_MM_TRANSPOSE2_PD(Y,F);
1064 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1065 H = _mm_setzero_pd();
1066 GMX_MM_TRANSPOSE2_PD(G,H);
1067 Heps = _mm_mul_pd(vfeps,H);
1068 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1069 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1070 fvdw12 = _mm_mul_pd(c12_00,FF);
1071 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1073 fscal = _mm_add_pd(felec,fvdw);
1075 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1077 /* Calculate temporary vectorial force */
1078 tx = _mm_mul_pd(fscal,dx00);
1079 ty = _mm_mul_pd(fscal,dy00);
1080 tz = _mm_mul_pd(fscal,dz00);
1082 /* Update vectorial force */
1083 fix0 = _mm_add_pd(fix0,tx);
1084 fiy0 = _mm_add_pd(fiy0,ty);
1085 fiz0 = _mm_add_pd(fiz0,tz);
1087 fjx0 = _mm_add_pd(fjx0,tx);
1088 fjy0 = _mm_add_pd(fjy0,ty);
1089 fjz0 = _mm_add_pd(fjz0,tz);
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 r10 = _mm_mul_pd(rsq10,rinv10);
1097 /* Compute parameters for interactions between i and j atoms */
1098 qq10 = _mm_mul_pd(iq1,jq0);
1100 /* Calculate table index by multiplying r with table scale and truncate to integer */
1101 rt = _mm_mul_pd(r10,vftabscale);
1102 vfitab = _mm_cvttpd_epi32(rt);
1103 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1104 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1106 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1107 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1108 F = _mm_setzero_pd();
1109 GMX_MM_TRANSPOSE2_PD(Y,F);
1110 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1111 H = _mm_setzero_pd();
1112 GMX_MM_TRANSPOSE2_PD(G,H);
1113 Heps = _mm_mul_pd(vfeps,H);
1114 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1115 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1116 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1120 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_pd(fscal,dx10);
1124 ty = _mm_mul_pd(fscal,dy10);
1125 tz = _mm_mul_pd(fscal,dz10);
1127 /* Update vectorial force */
1128 fix1 = _mm_add_pd(fix1,tx);
1129 fiy1 = _mm_add_pd(fiy1,ty);
1130 fiz1 = _mm_add_pd(fiz1,tz);
1132 fjx0 = _mm_add_pd(fjx0,tx);
1133 fjy0 = _mm_add_pd(fjy0,ty);
1134 fjz0 = _mm_add_pd(fjz0,tz);
1136 /**************************
1137 * CALCULATE INTERACTIONS *
1138 **************************/
1140 r20 = _mm_mul_pd(rsq20,rinv20);
1142 /* Compute parameters for interactions between i and j atoms */
1143 qq20 = _mm_mul_pd(iq2,jq0);
1145 /* Calculate table index by multiplying r with table scale and truncate to integer */
1146 rt = _mm_mul_pd(r20,vftabscale);
1147 vfitab = _mm_cvttpd_epi32(rt);
1148 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1149 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1151 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1152 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1153 F = _mm_setzero_pd();
1154 GMX_MM_TRANSPOSE2_PD(Y,F);
1155 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1156 H = _mm_setzero_pd();
1157 GMX_MM_TRANSPOSE2_PD(G,H);
1158 Heps = _mm_mul_pd(vfeps,H);
1159 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1160 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1161 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1165 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_pd(fscal,dx20);
1169 ty = _mm_mul_pd(fscal,dy20);
1170 tz = _mm_mul_pd(fscal,dz20);
1172 /* Update vectorial force */
1173 fix2 = _mm_add_pd(fix2,tx);
1174 fiy2 = _mm_add_pd(fiy2,ty);
1175 fiz2 = _mm_add_pd(fiz2,tz);
1177 fjx0 = _mm_add_pd(fjx0,tx);
1178 fjy0 = _mm_add_pd(fjy0,ty);
1179 fjz0 = _mm_add_pd(fjz0,tz);
1181 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1183 /* Inner loop uses 142 flops */
1186 /* End of innermost loop */
1188 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1189 f+i_coord_offset,fshift+i_shift_offset);
1191 /* Increment number of inner iterations */
1192 inneriter += j_index_end - j_index_start;
1194 /* Outer loop uses 18 flops */
1197 /* Increment number of outer iterations */
1200 /* Update outer/inner flops */
1202 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);