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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
106 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m128d dummy_mask,cutoff_mask;
109 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
110 __m128d one = _mm_set1_pd(1.0);
111 __m128d two = _mm_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_vdw->data;
130 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
132 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
133 ewtab = fr->ic->tabq_coul_FDV0;
134 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
135 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
140 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
141 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144 /* Avoid stupid compiler warnings */
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_pd();
171 fiy0 = _mm_setzero_pd();
172 fiz0 = _mm_setzero_pd();
173 fix1 = _mm_setzero_pd();
174 fiy1 = _mm_setzero_pd();
175 fiz1 = _mm_setzero_pd();
176 fix2 = _mm_setzero_pd();
177 fiy2 = _mm_setzero_pd();
178 fiz2 = _mm_setzero_pd();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_pd();
182 vvdwsum = _mm_setzero_pd();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
188 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
194 /* load j atom coordinates */
195 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_pd(ix0,jx0);
200 dy00 = _mm_sub_pd(iy0,jy0);
201 dz00 = _mm_sub_pd(iz0,jz0);
202 dx10 = _mm_sub_pd(ix1,jx0);
203 dy10 = _mm_sub_pd(iy1,jy0);
204 dz10 = _mm_sub_pd(iz1,jz0);
205 dx20 = _mm_sub_pd(ix2,jx0);
206 dy20 = _mm_sub_pd(iy2,jy0);
207 dz20 = _mm_sub_pd(iz2,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
214 rinv00 = gmx_mm_invsqrt_pd(rsq00);
215 rinv10 = gmx_mm_invsqrt_pd(rsq10);
216 rinv20 = gmx_mm_invsqrt_pd(rsq20);
218 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
219 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
220 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
227 fjx0 = _mm_setzero_pd();
228 fjy0 = _mm_setzero_pd();
229 fjz0 = _mm_setzero_pd();
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 r00 = _mm_mul_pd(rsq00,rinv00);
237 /* Compute parameters for interactions between i and j atoms */
238 qq00 = _mm_mul_pd(iq0,jq0);
239 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
240 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
242 /* Calculate table index by multiplying r with table scale and truncate to integer */
243 rt = _mm_mul_pd(r00,vftabscale);
244 vfitab = _mm_cvttpd_epi32(rt);
246 vfeps = _mm_frcz_pd(rt);
248 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
250 twovfeps = _mm_add_pd(vfeps,vfeps);
251 vfitab = _mm_slli_epi32(vfitab,3);
253 /* EWALD ELECTROSTATICS */
255 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
256 ewrt = _mm_mul_pd(r00,ewtabscale);
257 ewitab = _mm_cvttpd_epi32(ewrt);
259 eweps = _mm_frcz_pd(ewrt);
261 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
263 twoeweps = _mm_add_pd(eweps,eweps);
264 ewitab = _mm_slli_epi32(ewitab,2);
265 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
266 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
267 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
268 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
269 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
270 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
271 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
272 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
273 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
274 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
276 /* CUBIC SPLINE TABLE DISPERSION */
277 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
278 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
279 GMX_MM_TRANSPOSE2_PD(Y,F);
280 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
281 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
282 GMX_MM_TRANSPOSE2_PD(G,H);
283 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
284 VV = _mm_macc_pd(vfeps,Fp,Y);
285 vvdw6 = _mm_mul_pd(c6_00,VV);
286 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
287 fvdw6 = _mm_mul_pd(c6_00,FF);
289 /* CUBIC SPLINE TABLE REPULSION */
290 vfitab = _mm_add_epi32(vfitab,ifour);
291 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
292 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
293 GMX_MM_TRANSPOSE2_PD(Y,F);
294 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
295 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
296 GMX_MM_TRANSPOSE2_PD(G,H);
297 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
298 VV = _mm_macc_pd(vfeps,Fp,Y);
299 vvdw12 = _mm_mul_pd(c12_00,VV);
300 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
301 fvdw12 = _mm_mul_pd(c12_00,FF);
302 vvdw = _mm_add_pd(vvdw12,vvdw6);
303 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velecsum = _mm_add_pd(velecsum,velec);
307 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
309 fscal = _mm_add_pd(felec,fvdw);
311 /* Update vectorial force */
312 fix0 = _mm_macc_pd(dx00,fscal,fix0);
313 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
314 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
316 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
317 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
318 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r10 = _mm_mul_pd(rsq10,rinv10);
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm_mul_pd(iq1,jq0);
329 /* EWALD ELECTROSTATICS */
331 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
332 ewrt = _mm_mul_pd(r10,ewtabscale);
333 ewitab = _mm_cvttpd_epi32(ewrt);
335 eweps = _mm_frcz_pd(ewrt);
337 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
339 twoeweps = _mm_add_pd(eweps,eweps);
340 ewitab = _mm_slli_epi32(ewitab,2);
341 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
342 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
343 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
344 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
345 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
346 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
347 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
348 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
349 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
350 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velecsum = _mm_add_pd(velecsum,velec);
357 /* Update vectorial force */
358 fix1 = _mm_macc_pd(dx10,fscal,fix1);
359 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
360 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
362 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
363 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
364 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 r20 = _mm_mul_pd(rsq20,rinv20);
372 /* Compute parameters for interactions between i and j atoms */
373 qq20 = _mm_mul_pd(iq2,jq0);
375 /* EWALD ELECTROSTATICS */
377 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
378 ewrt = _mm_mul_pd(r20,ewtabscale);
379 ewitab = _mm_cvttpd_epi32(ewrt);
381 eweps = _mm_frcz_pd(ewrt);
383 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
385 twoeweps = _mm_add_pd(eweps,eweps);
386 ewitab = _mm_slli_epi32(ewitab,2);
387 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
388 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
389 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
390 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
391 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
392 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
393 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
394 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
395 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
396 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velecsum = _mm_add_pd(velecsum,velec);
403 /* Update vectorial force */
404 fix2 = _mm_macc_pd(dx20,fscal,fix2);
405 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
406 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
408 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
409 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
410 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
412 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
414 /* Inner loop uses 169 flops */
421 j_coord_offsetA = DIM*jnrA;
423 /* load j atom coordinates */
424 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
427 /* Calculate displacement vector */
428 dx00 = _mm_sub_pd(ix0,jx0);
429 dy00 = _mm_sub_pd(iy0,jy0);
430 dz00 = _mm_sub_pd(iz0,jz0);
431 dx10 = _mm_sub_pd(ix1,jx0);
432 dy10 = _mm_sub_pd(iy1,jy0);
433 dz10 = _mm_sub_pd(iz1,jz0);
434 dx20 = _mm_sub_pd(ix2,jx0);
435 dy20 = _mm_sub_pd(iy2,jy0);
436 dz20 = _mm_sub_pd(iz2,jz0);
438 /* Calculate squared distance and things based on it */
439 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
440 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
441 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
443 rinv00 = gmx_mm_invsqrt_pd(rsq00);
444 rinv10 = gmx_mm_invsqrt_pd(rsq10);
445 rinv20 = gmx_mm_invsqrt_pd(rsq20);
447 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
448 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
449 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
451 /* Load parameters for j particles */
452 jq0 = _mm_load_sd(charge+jnrA+0);
453 vdwjidx0A = 2*vdwtype[jnrA+0];
455 fjx0 = _mm_setzero_pd();
456 fjy0 = _mm_setzero_pd();
457 fjz0 = _mm_setzero_pd();
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 r00 = _mm_mul_pd(rsq00,rinv00);
465 /* Compute parameters for interactions between i and j atoms */
466 qq00 = _mm_mul_pd(iq0,jq0);
467 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
469 /* Calculate table index by multiplying r with table scale and truncate to integer */
470 rt = _mm_mul_pd(r00,vftabscale);
471 vfitab = _mm_cvttpd_epi32(rt);
473 vfeps = _mm_frcz_pd(rt);
475 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
477 twovfeps = _mm_add_pd(vfeps,vfeps);
478 vfitab = _mm_slli_epi32(vfitab,3);
480 /* EWALD ELECTROSTATICS */
482 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
483 ewrt = _mm_mul_pd(r00,ewtabscale);
484 ewitab = _mm_cvttpd_epi32(ewrt);
486 eweps = _mm_frcz_pd(ewrt);
488 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
490 twoeweps = _mm_add_pd(eweps,eweps);
491 ewitab = _mm_slli_epi32(ewitab,2);
492 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
493 ewtabD = _mm_setzero_pd();
494 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
495 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
496 ewtabFn = _mm_setzero_pd();
497 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
498 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
499 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
500 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
501 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
503 /* CUBIC SPLINE TABLE DISPERSION */
504 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
505 F = _mm_setzero_pd();
506 GMX_MM_TRANSPOSE2_PD(Y,F);
507 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
508 H = _mm_setzero_pd();
509 GMX_MM_TRANSPOSE2_PD(G,H);
510 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
511 VV = _mm_macc_pd(vfeps,Fp,Y);
512 vvdw6 = _mm_mul_pd(c6_00,VV);
513 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
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 + _mm_extract_epi32(vfitab,0) );
519 F = _mm_setzero_pd();
520 GMX_MM_TRANSPOSE2_PD(Y,F);
521 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
522 H = _mm_setzero_pd();
523 GMX_MM_TRANSPOSE2_PD(G,H);
524 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
525 VV = _mm_macc_pd(vfeps,Fp,Y);
526 vvdw12 = _mm_mul_pd(c12_00,VV);
527 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
528 fvdw12 = _mm_mul_pd(c12_00,FF);
529 vvdw = _mm_add_pd(vvdw12,vvdw6);
530 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
532 /* Update potential sum for this i atom from the interaction with this j atom. */
533 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
534 velecsum = _mm_add_pd(velecsum,velec);
535 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
536 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
538 fscal = _mm_add_pd(felec,fvdw);
540 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
542 /* Update vectorial force */
543 fix0 = _mm_macc_pd(dx00,fscal,fix0);
544 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
545 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
547 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
548 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
549 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 r10 = _mm_mul_pd(rsq10,rinv10);
557 /* Compute parameters for interactions between i and j atoms */
558 qq10 = _mm_mul_pd(iq1,jq0);
560 /* EWALD ELECTROSTATICS */
562 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
563 ewrt = _mm_mul_pd(r10,ewtabscale);
564 ewitab = _mm_cvttpd_epi32(ewrt);
566 eweps = _mm_frcz_pd(ewrt);
568 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
570 twoeweps = _mm_add_pd(eweps,eweps);
571 ewitab = _mm_slli_epi32(ewitab,2);
572 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
573 ewtabD = _mm_setzero_pd();
574 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
575 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
576 ewtabFn = _mm_setzero_pd();
577 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
578 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
579 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
580 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
581 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
585 velecsum = _mm_add_pd(velecsum,velec);
589 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
591 /* Update vectorial force */
592 fix1 = _mm_macc_pd(dx10,fscal,fix1);
593 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
594 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
596 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
597 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
598 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
604 r20 = _mm_mul_pd(rsq20,rinv20);
606 /* Compute parameters for interactions between i and j atoms */
607 qq20 = _mm_mul_pd(iq2,jq0);
609 /* EWALD ELECTROSTATICS */
611 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
612 ewrt = _mm_mul_pd(r20,ewtabscale);
613 ewitab = _mm_cvttpd_epi32(ewrt);
615 eweps = _mm_frcz_pd(ewrt);
617 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
619 twoeweps = _mm_add_pd(eweps,eweps);
620 ewitab = _mm_slli_epi32(ewitab,2);
621 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
622 ewtabD = _mm_setzero_pd();
623 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
624 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
625 ewtabFn = _mm_setzero_pd();
626 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
627 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
628 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
629 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
630 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
634 velecsum = _mm_add_pd(velecsum,velec);
638 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
640 /* Update vectorial force */
641 fix2 = _mm_macc_pd(dx20,fscal,fix2);
642 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
643 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
645 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
646 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
647 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
649 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
651 /* Inner loop uses 169 flops */
654 /* End of innermost loop */
656 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
657 f+i_coord_offset,fshift+i_shift_offset);
660 /* Update potential energies */
661 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
662 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
664 /* Increment number of inner iterations */
665 inneriter += j_index_end - j_index_start;
667 /* Outer loop uses 20 flops */
670 /* Increment number of outer iterations */
673 /* Update outer/inner flops */
675 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*169);
678 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_128_fma_double
679 * Electrostatics interaction: Ewald
680 * VdW interaction: CubicSplineTable
681 * Geometry: Water3-Particle
682 * Calculate force/pot: Force
685 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_128_fma_double
686 (t_nblist * gmx_restrict nlist,
687 rvec * gmx_restrict xx,
688 rvec * gmx_restrict ff,
689 t_forcerec * gmx_restrict fr,
690 t_mdatoms * gmx_restrict mdatoms,
691 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
692 t_nrnb * gmx_restrict nrnb)
694 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
695 * just 0 for non-waters.
696 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
697 * jnr indices corresponding to data put in the four positions in the SIMD register.
699 int i_shift_offset,i_coord_offset,outeriter,inneriter;
700 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
702 int j_coord_offsetA,j_coord_offsetB;
703 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
705 real *shiftvec,*fshift,*x,*f;
706 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
708 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
710 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
712 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
713 int vdwjidx0A,vdwjidx0B;
714 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
715 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
716 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
717 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
718 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
721 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
724 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
725 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
727 __m128i ifour = _mm_set1_epi32(4);
728 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
731 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
733 __m128d dummy_mask,cutoff_mask;
734 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
735 __m128d one = _mm_set1_pd(1.0);
736 __m128d two = _mm_set1_pd(2.0);
742 jindex = nlist->jindex;
744 shiftidx = nlist->shift;
746 shiftvec = fr->shift_vec[0];
747 fshift = fr->fshift[0];
748 facel = _mm_set1_pd(fr->epsfac);
749 charge = mdatoms->chargeA;
750 nvdwtype = fr->ntype;
752 vdwtype = mdatoms->typeA;
754 vftab = kernel_data->table_vdw->data;
755 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
757 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
758 ewtab = fr->ic->tabq_coul_F;
759 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
760 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
762 /* Setup water-specific parameters */
763 inr = nlist->iinr[0];
764 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
765 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
766 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
767 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
769 /* Avoid stupid compiler warnings */
777 /* Start outer loop over neighborlists */
778 for(iidx=0; iidx<nri; iidx++)
780 /* Load shift vector for this list */
781 i_shift_offset = DIM*shiftidx[iidx];
783 /* Load limits for loop over neighbors */
784 j_index_start = jindex[iidx];
785 j_index_end = jindex[iidx+1];
787 /* Get outer coordinate index */
789 i_coord_offset = DIM*inr;
791 /* Load i particle coords and add shift vector */
792 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
793 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
795 fix0 = _mm_setzero_pd();
796 fiy0 = _mm_setzero_pd();
797 fiz0 = _mm_setzero_pd();
798 fix1 = _mm_setzero_pd();
799 fiy1 = _mm_setzero_pd();
800 fiz1 = _mm_setzero_pd();
801 fix2 = _mm_setzero_pd();
802 fiy2 = _mm_setzero_pd();
803 fiz2 = _mm_setzero_pd();
805 /* Start inner kernel loop */
806 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
809 /* Get j neighbor index, and coordinate index */
812 j_coord_offsetA = DIM*jnrA;
813 j_coord_offsetB = DIM*jnrB;
815 /* load j atom coordinates */
816 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
819 /* Calculate displacement vector */
820 dx00 = _mm_sub_pd(ix0,jx0);
821 dy00 = _mm_sub_pd(iy0,jy0);
822 dz00 = _mm_sub_pd(iz0,jz0);
823 dx10 = _mm_sub_pd(ix1,jx0);
824 dy10 = _mm_sub_pd(iy1,jy0);
825 dz10 = _mm_sub_pd(iz1,jz0);
826 dx20 = _mm_sub_pd(ix2,jx0);
827 dy20 = _mm_sub_pd(iy2,jy0);
828 dz20 = _mm_sub_pd(iz2,jz0);
830 /* Calculate squared distance and things based on it */
831 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
832 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
833 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
835 rinv00 = gmx_mm_invsqrt_pd(rsq00);
836 rinv10 = gmx_mm_invsqrt_pd(rsq10);
837 rinv20 = gmx_mm_invsqrt_pd(rsq20);
839 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
840 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
841 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
843 /* Load parameters for j particles */
844 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
845 vdwjidx0A = 2*vdwtype[jnrA+0];
846 vdwjidx0B = 2*vdwtype[jnrB+0];
848 fjx0 = _mm_setzero_pd();
849 fjy0 = _mm_setzero_pd();
850 fjz0 = _mm_setzero_pd();
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 r00 = _mm_mul_pd(rsq00,rinv00);
858 /* Compute parameters for interactions between i and j atoms */
859 qq00 = _mm_mul_pd(iq0,jq0);
860 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
861 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
863 /* Calculate table index by multiplying r with table scale and truncate to integer */
864 rt = _mm_mul_pd(r00,vftabscale);
865 vfitab = _mm_cvttpd_epi32(rt);
867 vfeps = _mm_frcz_pd(rt);
869 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
871 twovfeps = _mm_add_pd(vfeps,vfeps);
872 vfitab = _mm_slli_epi32(vfitab,3);
874 /* EWALD ELECTROSTATICS */
876 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
877 ewrt = _mm_mul_pd(r00,ewtabscale);
878 ewitab = _mm_cvttpd_epi32(ewrt);
880 eweps = _mm_frcz_pd(ewrt);
882 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
884 twoeweps = _mm_add_pd(eweps,eweps);
885 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
887 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
888 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
890 /* CUBIC SPLINE TABLE DISPERSION */
891 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
892 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
893 GMX_MM_TRANSPOSE2_PD(Y,F);
894 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
895 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
896 GMX_MM_TRANSPOSE2_PD(G,H);
897 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
898 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
899 fvdw6 = _mm_mul_pd(c6_00,FF);
901 /* CUBIC SPLINE TABLE REPULSION */
902 vfitab = _mm_add_epi32(vfitab,ifour);
903 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
904 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
905 GMX_MM_TRANSPOSE2_PD(Y,F);
906 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
907 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
908 GMX_MM_TRANSPOSE2_PD(G,H);
909 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
910 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
911 fvdw12 = _mm_mul_pd(c12_00,FF);
912 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
914 fscal = _mm_add_pd(felec,fvdw);
916 /* Update vectorial force */
917 fix0 = _mm_macc_pd(dx00,fscal,fix0);
918 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
919 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
921 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
922 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
923 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 r10 = _mm_mul_pd(rsq10,rinv10);
931 /* Compute parameters for interactions between i and j atoms */
932 qq10 = _mm_mul_pd(iq1,jq0);
934 /* EWALD ELECTROSTATICS */
936 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
937 ewrt = _mm_mul_pd(r10,ewtabscale);
938 ewitab = _mm_cvttpd_epi32(ewrt);
940 eweps = _mm_frcz_pd(ewrt);
942 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
944 twoeweps = _mm_add_pd(eweps,eweps);
945 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
947 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
948 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
952 /* Update vectorial force */
953 fix1 = _mm_macc_pd(dx10,fscal,fix1);
954 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
955 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
957 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
958 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
959 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 r20 = _mm_mul_pd(rsq20,rinv20);
967 /* Compute parameters for interactions between i and j atoms */
968 qq20 = _mm_mul_pd(iq2,jq0);
970 /* EWALD ELECTROSTATICS */
972 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
973 ewrt = _mm_mul_pd(r20,ewtabscale);
974 ewitab = _mm_cvttpd_epi32(ewrt);
976 eweps = _mm_frcz_pd(ewrt);
978 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
980 twoeweps = _mm_add_pd(eweps,eweps);
981 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
983 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
984 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
988 /* Update vectorial force */
989 fix2 = _mm_macc_pd(dx20,fscal,fix2);
990 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
991 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
993 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
994 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
995 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
997 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
999 /* Inner loop uses 146 flops */
1002 if(jidx<j_index_end)
1006 j_coord_offsetA = DIM*jnrA;
1008 /* load j atom coordinates */
1009 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1012 /* Calculate displacement vector */
1013 dx00 = _mm_sub_pd(ix0,jx0);
1014 dy00 = _mm_sub_pd(iy0,jy0);
1015 dz00 = _mm_sub_pd(iz0,jz0);
1016 dx10 = _mm_sub_pd(ix1,jx0);
1017 dy10 = _mm_sub_pd(iy1,jy0);
1018 dz10 = _mm_sub_pd(iz1,jz0);
1019 dx20 = _mm_sub_pd(ix2,jx0);
1020 dy20 = _mm_sub_pd(iy2,jy0);
1021 dz20 = _mm_sub_pd(iz2,jz0);
1023 /* Calculate squared distance and things based on it */
1024 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1025 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1026 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1028 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1029 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1030 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1032 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1033 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1034 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1036 /* Load parameters for j particles */
1037 jq0 = _mm_load_sd(charge+jnrA+0);
1038 vdwjidx0A = 2*vdwtype[jnrA+0];
1040 fjx0 = _mm_setzero_pd();
1041 fjy0 = _mm_setzero_pd();
1042 fjz0 = _mm_setzero_pd();
1044 /**************************
1045 * CALCULATE INTERACTIONS *
1046 **************************/
1048 r00 = _mm_mul_pd(rsq00,rinv00);
1050 /* Compute parameters for interactions between i and j atoms */
1051 qq00 = _mm_mul_pd(iq0,jq0);
1052 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1054 /* Calculate table index by multiplying r with table scale and truncate to integer */
1055 rt = _mm_mul_pd(r00,vftabscale);
1056 vfitab = _mm_cvttpd_epi32(rt);
1058 vfeps = _mm_frcz_pd(rt);
1060 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1062 twovfeps = _mm_add_pd(vfeps,vfeps);
1063 vfitab = _mm_slli_epi32(vfitab,3);
1065 /* EWALD ELECTROSTATICS */
1067 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1068 ewrt = _mm_mul_pd(r00,ewtabscale);
1069 ewitab = _mm_cvttpd_epi32(ewrt);
1071 eweps = _mm_frcz_pd(ewrt);
1073 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1075 twoeweps = _mm_add_pd(eweps,eweps);
1076 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1077 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1078 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1080 /* CUBIC SPLINE TABLE DISPERSION */
1081 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1082 F = _mm_setzero_pd();
1083 GMX_MM_TRANSPOSE2_PD(Y,F);
1084 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1085 H = _mm_setzero_pd();
1086 GMX_MM_TRANSPOSE2_PD(G,H);
1087 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1088 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1089 fvdw6 = _mm_mul_pd(c6_00,FF);
1091 /* CUBIC SPLINE TABLE REPULSION */
1092 vfitab = _mm_add_epi32(vfitab,ifour);
1093 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1094 F = _mm_setzero_pd();
1095 GMX_MM_TRANSPOSE2_PD(Y,F);
1096 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1097 H = _mm_setzero_pd();
1098 GMX_MM_TRANSPOSE2_PD(G,H);
1099 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1100 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1101 fvdw12 = _mm_mul_pd(c12_00,FF);
1102 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1104 fscal = _mm_add_pd(felec,fvdw);
1106 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1108 /* Update vectorial force */
1109 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1110 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1111 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1113 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1114 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1115 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 r10 = _mm_mul_pd(rsq10,rinv10);
1123 /* Compute parameters for interactions between i and j atoms */
1124 qq10 = _mm_mul_pd(iq1,jq0);
1126 /* EWALD ELECTROSTATICS */
1128 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1129 ewrt = _mm_mul_pd(r10,ewtabscale);
1130 ewitab = _mm_cvttpd_epi32(ewrt);
1132 eweps = _mm_frcz_pd(ewrt);
1134 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1136 twoeweps = _mm_add_pd(eweps,eweps);
1137 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1138 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1139 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1143 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1145 /* Update vectorial force */
1146 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1147 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1148 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1150 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1151 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1152 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 r20 = _mm_mul_pd(rsq20,rinv20);
1160 /* Compute parameters for interactions between i and j atoms */
1161 qq20 = _mm_mul_pd(iq2,jq0);
1163 /* EWALD ELECTROSTATICS */
1165 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1166 ewrt = _mm_mul_pd(r20,ewtabscale);
1167 ewitab = _mm_cvttpd_epi32(ewrt);
1169 eweps = _mm_frcz_pd(ewrt);
1171 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1173 twoeweps = _mm_add_pd(eweps,eweps);
1174 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1175 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1176 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1180 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1182 /* Update vectorial force */
1183 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1184 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1185 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1187 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1188 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1189 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1191 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1193 /* Inner loop uses 146 flops */
1196 /* End of innermost loop */
1198 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1199 f+i_coord_offset,fshift+i_shift_offset);
1201 /* Increment number of inner iterations */
1202 inneriter += j_index_end - j_index_start;
1204 /* Outer loop uses 18 flops */
1207 /* Increment number of outer iterations */
1210 /* Update outer/inner flops */
1212 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*146);