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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128i ifour = _mm_set1_epi32(4);
101 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
104 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
106 __m128d dummy_mask,cutoff_mask;
107 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
108 __m128d one = _mm_set1_pd(1.0);
109 __m128d two = _mm_set1_pd(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_pd(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_vdw->data;
128 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
130 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
131 ewtab = fr->ic->tabq_coul_FDV0;
132 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
133 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
138 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
139 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 /* Avoid stupid compiler warnings */
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
166 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
168 fix0 = _mm_setzero_pd();
169 fiy0 = _mm_setzero_pd();
170 fiz0 = _mm_setzero_pd();
171 fix1 = _mm_setzero_pd();
172 fiy1 = _mm_setzero_pd();
173 fiz1 = _mm_setzero_pd();
174 fix2 = _mm_setzero_pd();
175 fiy2 = _mm_setzero_pd();
176 fiz2 = _mm_setzero_pd();
178 /* Reset potential sums */
179 velecsum = _mm_setzero_pd();
180 vvdwsum = _mm_setzero_pd();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
186 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
192 /* load j atom coordinates */
193 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
196 /* Calculate displacement vector */
197 dx00 = _mm_sub_pd(ix0,jx0);
198 dy00 = _mm_sub_pd(iy0,jy0);
199 dz00 = _mm_sub_pd(iz0,jz0);
200 dx10 = _mm_sub_pd(ix1,jx0);
201 dy10 = _mm_sub_pd(iy1,jy0);
202 dz10 = _mm_sub_pd(iz1,jz0);
203 dx20 = _mm_sub_pd(ix2,jx0);
204 dy20 = _mm_sub_pd(iy2,jy0);
205 dz20 = _mm_sub_pd(iz2,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);
212 rinv00 = gmx_mm_invsqrt_pd(rsq00);
213 rinv10 = gmx_mm_invsqrt_pd(rsq10);
214 rinv20 = gmx_mm_invsqrt_pd(rsq20);
216 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
217 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
218 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
220 /* Load parameters for j particles */
221 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
222 vdwjidx0A = 2*vdwtype[jnrA+0];
223 vdwjidx0B = 2*vdwtype[jnrB+0];
225 fjx0 = _mm_setzero_pd();
226 fjy0 = _mm_setzero_pd();
227 fjz0 = _mm_setzero_pd();
229 /**************************
230 * CALCULATE INTERACTIONS *
231 **************************/
233 r00 = _mm_mul_pd(rsq00,rinv00);
235 /* Compute parameters for interactions between i and j atoms */
236 qq00 = _mm_mul_pd(iq0,jq0);
237 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
238 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
240 /* Calculate table index by multiplying r with table scale and truncate to integer */
241 rt = _mm_mul_pd(r00,vftabscale);
242 vfitab = _mm_cvttpd_epi32(rt);
243 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
244 vfitab = _mm_slli_epi32(vfitab,3);
246 /* EWALD ELECTROSTATICS */
248 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
249 ewrt = _mm_mul_pd(r00,ewtabscale);
250 ewitab = _mm_cvttpd_epi32(ewrt);
251 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
252 ewitab = _mm_slli_epi32(ewitab,2);
253 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
254 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
255 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
256 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
257 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
258 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
259 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
260 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
261 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
262 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
264 /* CUBIC SPLINE TABLE DISPERSION */
265 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
266 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
267 GMX_MM_TRANSPOSE2_PD(Y,F);
268 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
269 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
270 GMX_MM_TRANSPOSE2_PD(G,H);
271 Heps = _mm_mul_pd(vfeps,H);
272 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
273 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
274 vvdw6 = _mm_mul_pd(c6_00,VV);
275 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
276 fvdw6 = _mm_mul_pd(c6_00,FF);
278 /* CUBIC SPLINE TABLE REPULSION */
279 vfitab = _mm_add_epi32(vfitab,ifour);
280 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
281 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
282 GMX_MM_TRANSPOSE2_PD(Y,F);
283 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
284 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
285 GMX_MM_TRANSPOSE2_PD(G,H);
286 Heps = _mm_mul_pd(vfeps,H);
287 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
288 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
289 vvdw12 = _mm_mul_pd(c12_00,VV);
290 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
291 fvdw12 = _mm_mul_pd(c12_00,FF);
292 vvdw = _mm_add_pd(vvdw12,vvdw6);
293 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_pd(velecsum,velec);
297 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
299 fscal = _mm_add_pd(felec,fvdw);
301 /* Calculate temporary vectorial force */
302 tx = _mm_mul_pd(fscal,dx00);
303 ty = _mm_mul_pd(fscal,dy00);
304 tz = _mm_mul_pd(fscal,dz00);
306 /* Update vectorial force */
307 fix0 = _mm_add_pd(fix0,tx);
308 fiy0 = _mm_add_pd(fiy0,ty);
309 fiz0 = _mm_add_pd(fiz0,tz);
311 fjx0 = _mm_add_pd(fjx0,tx);
312 fjy0 = _mm_add_pd(fjy0,ty);
313 fjz0 = _mm_add_pd(fjz0,tz);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 r10 = _mm_mul_pd(rsq10,rinv10);
321 /* Compute parameters for interactions between i and j atoms */
322 qq10 = _mm_mul_pd(iq1,jq0);
324 /* EWALD ELECTROSTATICS */
326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
327 ewrt = _mm_mul_pd(r10,ewtabscale);
328 ewitab = _mm_cvttpd_epi32(ewrt);
329 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
330 ewitab = _mm_slli_epi32(ewitab,2);
331 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
332 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
333 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
334 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
335 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
336 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
337 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
338 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
339 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
340 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_pd(velecsum,velec);
347 /* Calculate temporary vectorial force */
348 tx = _mm_mul_pd(fscal,dx10);
349 ty = _mm_mul_pd(fscal,dy10);
350 tz = _mm_mul_pd(fscal,dz10);
352 /* Update vectorial force */
353 fix1 = _mm_add_pd(fix1,tx);
354 fiy1 = _mm_add_pd(fiy1,ty);
355 fiz1 = _mm_add_pd(fiz1,tz);
357 fjx0 = _mm_add_pd(fjx0,tx);
358 fjy0 = _mm_add_pd(fjy0,ty);
359 fjz0 = _mm_add_pd(fjz0,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 r20 = _mm_mul_pd(rsq20,rinv20);
367 /* Compute parameters for interactions between i and j atoms */
368 qq20 = _mm_mul_pd(iq2,jq0);
370 /* EWALD ELECTROSTATICS */
372 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
373 ewrt = _mm_mul_pd(r20,ewtabscale);
374 ewitab = _mm_cvttpd_epi32(ewrt);
375 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
376 ewitab = _mm_slli_epi32(ewitab,2);
377 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
378 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
379 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
380 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
381 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
382 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
383 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
384 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
385 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
386 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm_add_pd(velecsum,velec);
393 /* Calculate temporary vectorial force */
394 tx = _mm_mul_pd(fscal,dx20);
395 ty = _mm_mul_pd(fscal,dy20);
396 tz = _mm_mul_pd(fscal,dz20);
398 /* Update vectorial force */
399 fix2 = _mm_add_pd(fix2,tx);
400 fiy2 = _mm_add_pd(fiy2,ty);
401 fiz2 = _mm_add_pd(fiz2,tz);
403 fjx0 = _mm_add_pd(fjx0,tx);
404 fjy0 = _mm_add_pd(fjy0,ty);
405 fjz0 = _mm_add_pd(fjz0,tz);
407 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
409 /* Inner loop uses 160 flops */
416 j_coord_offsetA = DIM*jnrA;
418 /* load j atom coordinates */
419 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
422 /* Calculate displacement vector */
423 dx00 = _mm_sub_pd(ix0,jx0);
424 dy00 = _mm_sub_pd(iy0,jy0);
425 dz00 = _mm_sub_pd(iz0,jz0);
426 dx10 = _mm_sub_pd(ix1,jx0);
427 dy10 = _mm_sub_pd(iy1,jy0);
428 dz10 = _mm_sub_pd(iz1,jz0);
429 dx20 = _mm_sub_pd(ix2,jx0);
430 dy20 = _mm_sub_pd(iy2,jy0);
431 dz20 = _mm_sub_pd(iz2,jz0);
433 /* Calculate squared distance and things based on it */
434 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
435 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
436 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
438 rinv00 = gmx_mm_invsqrt_pd(rsq00);
439 rinv10 = gmx_mm_invsqrt_pd(rsq10);
440 rinv20 = gmx_mm_invsqrt_pd(rsq20);
442 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
443 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
444 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
446 /* Load parameters for j particles */
447 jq0 = _mm_load_sd(charge+jnrA+0);
448 vdwjidx0A = 2*vdwtype[jnrA+0];
450 fjx0 = _mm_setzero_pd();
451 fjy0 = _mm_setzero_pd();
452 fjz0 = _mm_setzero_pd();
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 r00 = _mm_mul_pd(rsq00,rinv00);
460 /* Compute parameters for interactions between i and j atoms */
461 qq00 = _mm_mul_pd(iq0,jq0);
462 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
464 /* Calculate table index by multiplying r with table scale and truncate to integer */
465 rt = _mm_mul_pd(r00,vftabscale);
466 vfitab = _mm_cvttpd_epi32(rt);
467 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
468 vfitab = _mm_slli_epi32(vfitab,3);
470 /* EWALD ELECTROSTATICS */
472 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
473 ewrt = _mm_mul_pd(r00,ewtabscale);
474 ewitab = _mm_cvttpd_epi32(ewrt);
475 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
476 ewitab = _mm_slli_epi32(ewitab,2);
477 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
478 ewtabD = _mm_setzero_pd();
479 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
480 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
481 ewtabFn = _mm_setzero_pd();
482 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
483 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
484 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
485 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
486 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
488 /* CUBIC SPLINE TABLE DISPERSION */
489 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
490 F = _mm_setzero_pd();
491 GMX_MM_TRANSPOSE2_PD(Y,F);
492 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
493 H = _mm_setzero_pd();
494 GMX_MM_TRANSPOSE2_PD(G,H);
495 Heps = _mm_mul_pd(vfeps,H);
496 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
497 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
498 vvdw6 = _mm_mul_pd(c6_00,VV);
499 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
500 fvdw6 = _mm_mul_pd(c6_00,FF);
502 /* CUBIC SPLINE TABLE REPULSION */
503 vfitab = _mm_add_epi32(vfitab,ifour);
504 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
505 F = _mm_setzero_pd();
506 GMX_MM_TRANSPOSE2_PD(Y,F);
507 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
508 H = _mm_setzero_pd();
509 GMX_MM_TRANSPOSE2_PD(G,H);
510 Heps = _mm_mul_pd(vfeps,H);
511 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
512 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
513 vvdw12 = _mm_mul_pd(c12_00,VV);
514 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
515 fvdw12 = _mm_mul_pd(c12_00,FF);
516 vvdw = _mm_add_pd(vvdw12,vvdw6);
517 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
521 velecsum = _mm_add_pd(velecsum,velec);
522 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
523 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
525 fscal = _mm_add_pd(felec,fvdw);
527 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_pd(fscal,dx00);
531 ty = _mm_mul_pd(fscal,dy00);
532 tz = _mm_mul_pd(fscal,dz00);
534 /* Update vectorial force */
535 fix0 = _mm_add_pd(fix0,tx);
536 fiy0 = _mm_add_pd(fiy0,ty);
537 fiz0 = _mm_add_pd(fiz0,tz);
539 fjx0 = _mm_add_pd(fjx0,tx);
540 fjy0 = _mm_add_pd(fjy0,ty);
541 fjz0 = _mm_add_pd(fjz0,tz);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 r10 = _mm_mul_pd(rsq10,rinv10);
549 /* Compute parameters for interactions between i and j atoms */
550 qq10 = _mm_mul_pd(iq1,jq0);
552 /* EWALD ELECTROSTATICS */
554 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
555 ewrt = _mm_mul_pd(r10,ewtabscale);
556 ewitab = _mm_cvttpd_epi32(ewrt);
557 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
558 ewitab = _mm_slli_epi32(ewitab,2);
559 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
560 ewtabD = _mm_setzero_pd();
561 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
562 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
563 ewtabFn = _mm_setzero_pd();
564 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
565 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
566 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
567 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
568 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
572 velecsum = _mm_add_pd(velecsum,velec);
576 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
578 /* Calculate temporary vectorial force */
579 tx = _mm_mul_pd(fscal,dx10);
580 ty = _mm_mul_pd(fscal,dy10);
581 tz = _mm_mul_pd(fscal,dz10);
583 /* Update vectorial force */
584 fix1 = _mm_add_pd(fix1,tx);
585 fiy1 = _mm_add_pd(fiy1,ty);
586 fiz1 = _mm_add_pd(fiz1,tz);
588 fjx0 = _mm_add_pd(fjx0,tx);
589 fjy0 = _mm_add_pd(fjy0,ty);
590 fjz0 = _mm_add_pd(fjz0,tz);
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
596 r20 = _mm_mul_pd(rsq20,rinv20);
598 /* Compute parameters for interactions between i and j atoms */
599 qq20 = _mm_mul_pd(iq2,jq0);
601 /* EWALD ELECTROSTATICS */
603 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
604 ewrt = _mm_mul_pd(r20,ewtabscale);
605 ewitab = _mm_cvttpd_epi32(ewrt);
606 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
607 ewitab = _mm_slli_epi32(ewitab,2);
608 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
609 ewtabD = _mm_setzero_pd();
610 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
611 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
612 ewtabFn = _mm_setzero_pd();
613 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
614 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
615 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
616 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
617 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
619 /* Update potential sum for this i atom from the interaction with this j atom. */
620 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
621 velecsum = _mm_add_pd(velecsum,velec);
625 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
627 /* Calculate temporary vectorial force */
628 tx = _mm_mul_pd(fscal,dx20);
629 ty = _mm_mul_pd(fscal,dy20);
630 tz = _mm_mul_pd(fscal,dz20);
632 /* Update vectorial force */
633 fix2 = _mm_add_pd(fix2,tx);
634 fiy2 = _mm_add_pd(fiy2,ty);
635 fiz2 = _mm_add_pd(fiz2,tz);
637 fjx0 = _mm_add_pd(fjx0,tx);
638 fjy0 = _mm_add_pd(fjy0,ty);
639 fjz0 = _mm_add_pd(fjz0,tz);
641 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
643 /* Inner loop uses 160 flops */
646 /* End of innermost loop */
648 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
649 f+i_coord_offset,fshift+i_shift_offset);
652 /* Update potential energies */
653 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
654 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
656 /* Increment number of inner iterations */
657 inneriter += j_index_end - j_index_start;
659 /* Outer loop uses 20 flops */
662 /* Increment number of outer iterations */
665 /* Update outer/inner flops */
667 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*160);
670 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse4_1_double
671 * Electrostatics interaction: Ewald
672 * VdW interaction: CubicSplineTable
673 * Geometry: Water3-Particle
674 * Calculate force/pot: Force
677 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse4_1_double
678 (t_nblist * gmx_restrict nlist,
679 rvec * gmx_restrict xx,
680 rvec * gmx_restrict ff,
681 t_forcerec * gmx_restrict fr,
682 t_mdatoms * gmx_restrict mdatoms,
683 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
684 t_nrnb * gmx_restrict nrnb)
686 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
687 * just 0 for non-waters.
688 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
689 * jnr indices corresponding to data put in the four positions in the SIMD register.
691 int i_shift_offset,i_coord_offset,outeriter,inneriter;
692 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
694 int j_coord_offsetA,j_coord_offsetB;
695 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
697 real *shiftvec,*fshift,*x,*f;
698 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
700 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
702 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
704 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
705 int vdwjidx0A,vdwjidx0B;
706 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
707 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
708 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
709 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
710 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
713 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
716 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
717 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
719 __m128i ifour = _mm_set1_epi32(4);
720 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
723 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
725 __m128d dummy_mask,cutoff_mask;
726 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
727 __m128d one = _mm_set1_pd(1.0);
728 __m128d two = _mm_set1_pd(2.0);
734 jindex = nlist->jindex;
736 shiftidx = nlist->shift;
738 shiftvec = fr->shift_vec[0];
739 fshift = fr->fshift[0];
740 facel = _mm_set1_pd(fr->epsfac);
741 charge = mdatoms->chargeA;
742 nvdwtype = fr->ntype;
744 vdwtype = mdatoms->typeA;
746 vftab = kernel_data->table_vdw->data;
747 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
749 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
750 ewtab = fr->ic->tabq_coul_F;
751 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
752 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
754 /* Setup water-specific parameters */
755 inr = nlist->iinr[0];
756 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
757 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
758 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
759 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
761 /* Avoid stupid compiler warnings */
769 /* Start outer loop over neighborlists */
770 for(iidx=0; iidx<nri; iidx++)
772 /* Load shift vector for this list */
773 i_shift_offset = DIM*shiftidx[iidx];
775 /* Load limits for loop over neighbors */
776 j_index_start = jindex[iidx];
777 j_index_end = jindex[iidx+1];
779 /* Get outer coordinate index */
781 i_coord_offset = DIM*inr;
783 /* Load i particle coords and add shift vector */
784 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
785 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
787 fix0 = _mm_setzero_pd();
788 fiy0 = _mm_setzero_pd();
789 fiz0 = _mm_setzero_pd();
790 fix1 = _mm_setzero_pd();
791 fiy1 = _mm_setzero_pd();
792 fiz1 = _mm_setzero_pd();
793 fix2 = _mm_setzero_pd();
794 fiy2 = _mm_setzero_pd();
795 fiz2 = _mm_setzero_pd();
797 /* Start inner kernel loop */
798 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
801 /* Get j neighbor index, and coordinate index */
804 j_coord_offsetA = DIM*jnrA;
805 j_coord_offsetB = DIM*jnrB;
807 /* load j atom coordinates */
808 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
811 /* Calculate displacement vector */
812 dx00 = _mm_sub_pd(ix0,jx0);
813 dy00 = _mm_sub_pd(iy0,jy0);
814 dz00 = _mm_sub_pd(iz0,jz0);
815 dx10 = _mm_sub_pd(ix1,jx0);
816 dy10 = _mm_sub_pd(iy1,jy0);
817 dz10 = _mm_sub_pd(iz1,jz0);
818 dx20 = _mm_sub_pd(ix2,jx0);
819 dy20 = _mm_sub_pd(iy2,jy0);
820 dz20 = _mm_sub_pd(iz2,jz0);
822 /* Calculate squared distance and things based on it */
823 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
824 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
825 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
827 rinv00 = gmx_mm_invsqrt_pd(rsq00);
828 rinv10 = gmx_mm_invsqrt_pd(rsq10);
829 rinv20 = gmx_mm_invsqrt_pd(rsq20);
831 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
832 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
833 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
835 /* Load parameters for j particles */
836 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
837 vdwjidx0A = 2*vdwtype[jnrA+0];
838 vdwjidx0B = 2*vdwtype[jnrB+0];
840 fjx0 = _mm_setzero_pd();
841 fjy0 = _mm_setzero_pd();
842 fjz0 = _mm_setzero_pd();
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 r00 = _mm_mul_pd(rsq00,rinv00);
850 /* Compute parameters for interactions between i and j atoms */
851 qq00 = _mm_mul_pd(iq0,jq0);
852 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
853 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
855 /* Calculate table index by multiplying r with table scale and truncate to integer */
856 rt = _mm_mul_pd(r00,vftabscale);
857 vfitab = _mm_cvttpd_epi32(rt);
858 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
859 vfitab = _mm_slli_epi32(vfitab,3);
861 /* EWALD ELECTROSTATICS */
863 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
864 ewrt = _mm_mul_pd(r00,ewtabscale);
865 ewitab = _mm_cvttpd_epi32(ewrt);
866 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
867 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
869 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
870 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
872 /* CUBIC SPLINE TABLE DISPERSION */
873 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
874 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
875 GMX_MM_TRANSPOSE2_PD(Y,F);
876 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
877 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
878 GMX_MM_TRANSPOSE2_PD(G,H);
879 Heps = _mm_mul_pd(vfeps,H);
880 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
881 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
882 fvdw6 = _mm_mul_pd(c6_00,FF);
884 /* CUBIC SPLINE TABLE REPULSION */
885 vfitab = _mm_add_epi32(vfitab,ifour);
886 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
887 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
888 GMX_MM_TRANSPOSE2_PD(Y,F);
889 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
890 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
891 GMX_MM_TRANSPOSE2_PD(G,H);
892 Heps = _mm_mul_pd(vfeps,H);
893 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
894 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
895 fvdw12 = _mm_mul_pd(c12_00,FF);
896 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
898 fscal = _mm_add_pd(felec,fvdw);
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_pd(fscal,dx00);
902 ty = _mm_mul_pd(fscal,dy00);
903 tz = _mm_mul_pd(fscal,dz00);
905 /* Update vectorial force */
906 fix0 = _mm_add_pd(fix0,tx);
907 fiy0 = _mm_add_pd(fiy0,ty);
908 fiz0 = _mm_add_pd(fiz0,tz);
910 fjx0 = _mm_add_pd(fjx0,tx);
911 fjy0 = _mm_add_pd(fjy0,ty);
912 fjz0 = _mm_add_pd(fjz0,tz);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 r10 = _mm_mul_pd(rsq10,rinv10);
920 /* Compute parameters for interactions between i and j atoms */
921 qq10 = _mm_mul_pd(iq1,jq0);
923 /* EWALD ELECTROSTATICS */
925 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
926 ewrt = _mm_mul_pd(r10,ewtabscale);
927 ewitab = _mm_cvttpd_epi32(ewrt);
928 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
929 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
931 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
932 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
936 /* Calculate temporary vectorial force */
937 tx = _mm_mul_pd(fscal,dx10);
938 ty = _mm_mul_pd(fscal,dy10);
939 tz = _mm_mul_pd(fscal,dz10);
941 /* Update vectorial force */
942 fix1 = _mm_add_pd(fix1,tx);
943 fiy1 = _mm_add_pd(fiy1,ty);
944 fiz1 = _mm_add_pd(fiz1,tz);
946 fjx0 = _mm_add_pd(fjx0,tx);
947 fjy0 = _mm_add_pd(fjy0,ty);
948 fjz0 = _mm_add_pd(fjz0,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 r20 = _mm_mul_pd(rsq20,rinv20);
956 /* Compute parameters for interactions between i and j atoms */
957 qq20 = _mm_mul_pd(iq2,jq0);
959 /* EWALD ELECTROSTATICS */
961 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
962 ewrt = _mm_mul_pd(r20,ewtabscale);
963 ewitab = _mm_cvttpd_epi32(ewrt);
964 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
965 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
967 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
968 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
972 /* Calculate temporary vectorial force */
973 tx = _mm_mul_pd(fscal,dx20);
974 ty = _mm_mul_pd(fscal,dy20);
975 tz = _mm_mul_pd(fscal,dz20);
977 /* Update vectorial force */
978 fix2 = _mm_add_pd(fix2,tx);
979 fiy2 = _mm_add_pd(fiy2,ty);
980 fiz2 = _mm_add_pd(fiz2,tz);
982 fjx0 = _mm_add_pd(fjx0,tx);
983 fjy0 = _mm_add_pd(fjy0,ty);
984 fjz0 = _mm_add_pd(fjz0,tz);
986 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
988 /* Inner loop uses 137 flops */
995 j_coord_offsetA = DIM*jnrA;
997 /* load j atom coordinates */
998 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1001 /* Calculate displacement vector */
1002 dx00 = _mm_sub_pd(ix0,jx0);
1003 dy00 = _mm_sub_pd(iy0,jy0);
1004 dz00 = _mm_sub_pd(iz0,jz0);
1005 dx10 = _mm_sub_pd(ix1,jx0);
1006 dy10 = _mm_sub_pd(iy1,jy0);
1007 dz10 = _mm_sub_pd(iz1,jz0);
1008 dx20 = _mm_sub_pd(ix2,jx0);
1009 dy20 = _mm_sub_pd(iy2,jy0);
1010 dz20 = _mm_sub_pd(iz2,jz0);
1012 /* Calculate squared distance and things based on it */
1013 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1014 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1015 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1017 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1018 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1019 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1021 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1022 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1023 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1025 /* Load parameters for j particles */
1026 jq0 = _mm_load_sd(charge+jnrA+0);
1027 vdwjidx0A = 2*vdwtype[jnrA+0];
1029 fjx0 = _mm_setzero_pd();
1030 fjy0 = _mm_setzero_pd();
1031 fjz0 = _mm_setzero_pd();
1033 /**************************
1034 * CALCULATE INTERACTIONS *
1035 **************************/
1037 r00 = _mm_mul_pd(rsq00,rinv00);
1039 /* Compute parameters for interactions between i and j atoms */
1040 qq00 = _mm_mul_pd(iq0,jq0);
1041 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1043 /* Calculate table index by multiplying r with table scale and truncate to integer */
1044 rt = _mm_mul_pd(r00,vftabscale);
1045 vfitab = _mm_cvttpd_epi32(rt);
1046 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1047 vfitab = _mm_slli_epi32(vfitab,3);
1049 /* EWALD ELECTROSTATICS */
1051 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1052 ewrt = _mm_mul_pd(r00,ewtabscale);
1053 ewitab = _mm_cvttpd_epi32(ewrt);
1054 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1055 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1056 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1057 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1059 /* CUBIC SPLINE TABLE DISPERSION */
1060 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1061 F = _mm_setzero_pd();
1062 GMX_MM_TRANSPOSE2_PD(Y,F);
1063 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1064 H = _mm_setzero_pd();
1065 GMX_MM_TRANSPOSE2_PD(G,H);
1066 Heps = _mm_mul_pd(vfeps,H);
1067 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1068 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1069 fvdw6 = _mm_mul_pd(c6_00,FF);
1071 /* CUBIC SPLINE TABLE REPULSION */
1072 vfitab = _mm_add_epi32(vfitab,ifour);
1073 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1074 F = _mm_setzero_pd();
1075 GMX_MM_TRANSPOSE2_PD(Y,F);
1076 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1077 H = _mm_setzero_pd();
1078 GMX_MM_TRANSPOSE2_PD(G,H);
1079 Heps = _mm_mul_pd(vfeps,H);
1080 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1081 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1082 fvdw12 = _mm_mul_pd(c12_00,FF);
1083 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1085 fscal = _mm_add_pd(felec,fvdw);
1087 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1089 /* Calculate temporary vectorial force */
1090 tx = _mm_mul_pd(fscal,dx00);
1091 ty = _mm_mul_pd(fscal,dy00);
1092 tz = _mm_mul_pd(fscal,dz00);
1094 /* Update vectorial force */
1095 fix0 = _mm_add_pd(fix0,tx);
1096 fiy0 = _mm_add_pd(fiy0,ty);
1097 fiz0 = _mm_add_pd(fiz0,tz);
1099 fjx0 = _mm_add_pd(fjx0,tx);
1100 fjy0 = _mm_add_pd(fjy0,ty);
1101 fjz0 = _mm_add_pd(fjz0,tz);
1103 /**************************
1104 * CALCULATE INTERACTIONS *
1105 **************************/
1107 r10 = _mm_mul_pd(rsq10,rinv10);
1109 /* Compute parameters for interactions between i and j atoms */
1110 qq10 = _mm_mul_pd(iq1,jq0);
1112 /* EWALD ELECTROSTATICS */
1114 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1115 ewrt = _mm_mul_pd(r10,ewtabscale);
1116 ewitab = _mm_cvttpd_epi32(ewrt);
1117 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1118 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1119 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1120 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1124 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1126 /* Calculate temporary vectorial force */
1127 tx = _mm_mul_pd(fscal,dx10);
1128 ty = _mm_mul_pd(fscal,dy10);
1129 tz = _mm_mul_pd(fscal,dz10);
1131 /* Update vectorial force */
1132 fix1 = _mm_add_pd(fix1,tx);
1133 fiy1 = _mm_add_pd(fiy1,ty);
1134 fiz1 = _mm_add_pd(fiz1,tz);
1136 fjx0 = _mm_add_pd(fjx0,tx);
1137 fjy0 = _mm_add_pd(fjy0,ty);
1138 fjz0 = _mm_add_pd(fjz0,tz);
1140 /**************************
1141 * CALCULATE INTERACTIONS *
1142 **************************/
1144 r20 = _mm_mul_pd(rsq20,rinv20);
1146 /* Compute parameters for interactions between i and j atoms */
1147 qq20 = _mm_mul_pd(iq2,jq0);
1149 /* EWALD ELECTROSTATICS */
1151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1152 ewrt = _mm_mul_pd(r20,ewtabscale);
1153 ewitab = _mm_cvttpd_epi32(ewrt);
1154 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1155 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1156 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1157 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1161 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1163 /* Calculate temporary vectorial force */
1164 tx = _mm_mul_pd(fscal,dx20);
1165 ty = _mm_mul_pd(fscal,dy20);
1166 tz = _mm_mul_pd(fscal,dz20);
1168 /* Update vectorial force */
1169 fix2 = _mm_add_pd(fix2,tx);
1170 fiy2 = _mm_add_pd(fiy2,ty);
1171 fiz2 = _mm_add_pd(fiz2,tz);
1173 fjx0 = _mm_add_pd(fjx0,tx);
1174 fjy0 = _mm_add_pd(fjy0,ty);
1175 fjz0 = _mm_add_pd(fjz0,tz);
1177 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1179 /* Inner loop uses 137 flops */
1182 /* End of innermost loop */
1184 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1185 f+i_coord_offset,fshift+i_shift_offset);
1187 /* Increment number of inner iterations */
1188 inneriter += j_index_end - j_index_start;
1190 /* Outer loop uses 18 flops */
1193 /* Increment number of outer iterations */
1196 /* Update outer/inner flops */
1198 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*137);