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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_128_fma_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_avx_128_fma_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,twovfeps;
104 __m128d ewtabscale,eweps,twoeweps,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);
244 vfeps = _mm_frcz_pd(rt);
246 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
248 twovfeps = _mm_add_pd(vfeps,vfeps);
249 vfitab = _mm_slli_epi32(vfitab,3);
251 /* EWALD ELECTROSTATICS */
253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
254 ewrt = _mm_mul_pd(r00,ewtabscale);
255 ewitab = _mm_cvttpd_epi32(ewrt);
257 eweps = _mm_frcz_pd(ewrt);
259 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
261 twoeweps = _mm_add_pd(eweps,eweps);
262 ewitab = _mm_slli_epi32(ewitab,2);
263 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
264 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
265 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
266 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
267 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
268 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
269 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
270 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
271 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
272 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
274 /* CUBIC SPLINE TABLE DISPERSION */
275 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
276 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
277 GMX_MM_TRANSPOSE2_PD(Y,F);
278 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
279 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
280 GMX_MM_TRANSPOSE2_PD(G,H);
281 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
282 VV = _mm_macc_pd(vfeps,Fp,Y);
283 vvdw6 = _mm_mul_pd(c6_00,VV);
284 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
285 fvdw6 = _mm_mul_pd(c6_00,FF);
287 /* CUBIC SPLINE TABLE REPULSION */
288 vfitab = _mm_add_epi32(vfitab,ifour);
289 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
290 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
291 GMX_MM_TRANSPOSE2_PD(Y,F);
292 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
293 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
294 GMX_MM_TRANSPOSE2_PD(G,H);
295 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
296 VV = _mm_macc_pd(vfeps,Fp,Y);
297 vvdw12 = _mm_mul_pd(c12_00,VV);
298 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
299 fvdw12 = _mm_mul_pd(c12_00,FF);
300 vvdw = _mm_add_pd(vvdw12,vvdw6);
301 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velecsum = _mm_add_pd(velecsum,velec);
305 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
307 fscal = _mm_add_pd(felec,fvdw);
309 /* Update vectorial force */
310 fix0 = _mm_macc_pd(dx00,fscal,fix0);
311 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
312 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
314 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
315 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
316 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r10 = _mm_mul_pd(rsq10,rinv10);
324 /* Compute parameters for interactions between i and j atoms */
325 qq10 = _mm_mul_pd(iq1,jq0);
327 /* EWALD ELECTROSTATICS */
329 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
330 ewrt = _mm_mul_pd(r10,ewtabscale);
331 ewitab = _mm_cvttpd_epi32(ewrt);
333 eweps = _mm_frcz_pd(ewrt);
335 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
337 twoeweps = _mm_add_pd(eweps,eweps);
338 ewitab = _mm_slli_epi32(ewitab,2);
339 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
340 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
341 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
342 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
343 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
344 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
345 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
346 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
347 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
348 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velecsum = _mm_add_pd(velecsum,velec);
355 /* Update vectorial force */
356 fix1 = _mm_macc_pd(dx10,fscal,fix1);
357 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
358 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
360 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
361 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
362 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 r20 = _mm_mul_pd(rsq20,rinv20);
370 /* Compute parameters for interactions between i and j atoms */
371 qq20 = _mm_mul_pd(iq2,jq0);
373 /* EWALD ELECTROSTATICS */
375 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
376 ewrt = _mm_mul_pd(r20,ewtabscale);
377 ewitab = _mm_cvttpd_epi32(ewrt);
379 eweps = _mm_frcz_pd(ewrt);
381 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
383 twoeweps = _mm_add_pd(eweps,eweps);
384 ewitab = _mm_slli_epi32(ewitab,2);
385 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
386 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
387 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
388 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
389 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
390 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
391 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
392 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
393 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
394 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm_add_pd(velecsum,velec);
401 /* Update vectorial force */
402 fix2 = _mm_macc_pd(dx20,fscal,fix2);
403 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
404 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
406 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
407 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
408 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
410 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
412 /* Inner loop uses 169 flops */
419 j_coord_offsetA = DIM*jnrA;
421 /* load j atom coordinates */
422 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
425 /* Calculate displacement vector */
426 dx00 = _mm_sub_pd(ix0,jx0);
427 dy00 = _mm_sub_pd(iy0,jy0);
428 dz00 = _mm_sub_pd(iz0,jz0);
429 dx10 = _mm_sub_pd(ix1,jx0);
430 dy10 = _mm_sub_pd(iy1,jy0);
431 dz10 = _mm_sub_pd(iz1,jz0);
432 dx20 = _mm_sub_pd(ix2,jx0);
433 dy20 = _mm_sub_pd(iy2,jy0);
434 dz20 = _mm_sub_pd(iz2,jz0);
436 /* Calculate squared distance and things based on it */
437 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
438 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
439 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
441 rinv00 = gmx_mm_invsqrt_pd(rsq00);
442 rinv10 = gmx_mm_invsqrt_pd(rsq10);
443 rinv20 = gmx_mm_invsqrt_pd(rsq20);
445 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
446 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
447 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
449 /* Load parameters for j particles */
450 jq0 = _mm_load_sd(charge+jnrA+0);
451 vdwjidx0A = 2*vdwtype[jnrA+0];
453 fjx0 = _mm_setzero_pd();
454 fjy0 = _mm_setzero_pd();
455 fjz0 = _mm_setzero_pd();
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 r00 = _mm_mul_pd(rsq00,rinv00);
463 /* Compute parameters for interactions between i and j atoms */
464 qq00 = _mm_mul_pd(iq0,jq0);
465 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
467 /* Calculate table index by multiplying r with table scale and truncate to integer */
468 rt = _mm_mul_pd(r00,vftabscale);
469 vfitab = _mm_cvttpd_epi32(rt);
471 vfeps = _mm_frcz_pd(rt);
473 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
475 twovfeps = _mm_add_pd(vfeps,vfeps);
476 vfitab = _mm_slli_epi32(vfitab,3);
478 /* EWALD ELECTROSTATICS */
480 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
481 ewrt = _mm_mul_pd(r00,ewtabscale);
482 ewitab = _mm_cvttpd_epi32(ewrt);
484 eweps = _mm_frcz_pd(ewrt);
486 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
488 twoeweps = _mm_add_pd(eweps,eweps);
489 ewitab = _mm_slli_epi32(ewitab,2);
490 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
491 ewtabD = _mm_setzero_pd();
492 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
493 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
494 ewtabFn = _mm_setzero_pd();
495 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
496 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
497 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
498 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
499 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
501 /* CUBIC SPLINE TABLE DISPERSION */
502 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
503 F = _mm_setzero_pd();
504 GMX_MM_TRANSPOSE2_PD(Y,F);
505 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
506 H = _mm_setzero_pd();
507 GMX_MM_TRANSPOSE2_PD(G,H);
508 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
509 VV = _mm_macc_pd(vfeps,Fp,Y);
510 vvdw6 = _mm_mul_pd(c6_00,VV);
511 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
512 fvdw6 = _mm_mul_pd(c6_00,FF);
514 /* CUBIC SPLINE TABLE REPULSION */
515 vfitab = _mm_add_epi32(vfitab,ifour);
516 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
517 F = _mm_setzero_pd();
518 GMX_MM_TRANSPOSE2_PD(Y,F);
519 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
520 H = _mm_setzero_pd();
521 GMX_MM_TRANSPOSE2_PD(G,H);
522 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
523 VV = _mm_macc_pd(vfeps,Fp,Y);
524 vvdw12 = _mm_mul_pd(c12_00,VV);
525 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
526 fvdw12 = _mm_mul_pd(c12_00,FF);
527 vvdw = _mm_add_pd(vvdw12,vvdw6);
528 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
532 velecsum = _mm_add_pd(velecsum,velec);
533 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
534 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
536 fscal = _mm_add_pd(felec,fvdw);
538 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
540 /* Update vectorial force */
541 fix0 = _mm_macc_pd(dx00,fscal,fix0);
542 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
543 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
545 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
546 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
547 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 r10 = _mm_mul_pd(rsq10,rinv10);
555 /* Compute parameters for interactions between i and j atoms */
556 qq10 = _mm_mul_pd(iq1,jq0);
558 /* EWALD ELECTROSTATICS */
560 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
561 ewrt = _mm_mul_pd(r10,ewtabscale);
562 ewitab = _mm_cvttpd_epi32(ewrt);
564 eweps = _mm_frcz_pd(ewrt);
566 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
568 twoeweps = _mm_add_pd(eweps,eweps);
569 ewitab = _mm_slli_epi32(ewitab,2);
570 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
571 ewtabD = _mm_setzero_pd();
572 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
573 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
574 ewtabFn = _mm_setzero_pd();
575 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
576 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
577 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
578 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
579 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
583 velecsum = _mm_add_pd(velecsum,velec);
587 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
589 /* Update vectorial force */
590 fix1 = _mm_macc_pd(dx10,fscal,fix1);
591 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
592 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
594 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
595 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
596 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 r20 = _mm_mul_pd(rsq20,rinv20);
604 /* Compute parameters for interactions between i and j atoms */
605 qq20 = _mm_mul_pd(iq2,jq0);
607 /* EWALD ELECTROSTATICS */
609 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
610 ewrt = _mm_mul_pd(r20,ewtabscale);
611 ewitab = _mm_cvttpd_epi32(ewrt);
613 eweps = _mm_frcz_pd(ewrt);
615 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
617 twoeweps = _mm_add_pd(eweps,eweps);
618 ewitab = _mm_slli_epi32(ewitab,2);
619 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
620 ewtabD = _mm_setzero_pd();
621 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
622 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
623 ewtabFn = _mm_setzero_pd();
624 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
625 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
626 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
627 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
628 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
632 velecsum = _mm_add_pd(velecsum,velec);
636 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
638 /* Update vectorial force */
639 fix2 = _mm_macc_pd(dx20,fscal,fix2);
640 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
641 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
643 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
644 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
645 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
647 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
649 /* Inner loop uses 169 flops */
652 /* End of innermost loop */
654 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
655 f+i_coord_offset,fshift+i_shift_offset);
658 /* Update potential energies */
659 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
660 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
662 /* Increment number of inner iterations */
663 inneriter += j_index_end - j_index_start;
665 /* Outer loop uses 20 flops */
668 /* Increment number of outer iterations */
671 /* Update outer/inner flops */
673 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*169);
676 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_128_fma_double
677 * Electrostatics interaction: Ewald
678 * VdW interaction: CubicSplineTable
679 * Geometry: Water3-Particle
680 * Calculate force/pot: Force
683 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_128_fma_double
684 (t_nblist * gmx_restrict nlist,
685 rvec * gmx_restrict xx,
686 rvec * gmx_restrict ff,
687 t_forcerec * gmx_restrict fr,
688 t_mdatoms * gmx_restrict mdatoms,
689 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
690 t_nrnb * gmx_restrict nrnb)
692 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
693 * just 0 for non-waters.
694 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
695 * jnr indices corresponding to data put in the four positions in the SIMD register.
697 int i_shift_offset,i_coord_offset,outeriter,inneriter;
698 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
700 int j_coord_offsetA,j_coord_offsetB;
701 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
703 real *shiftvec,*fshift,*x,*f;
704 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
706 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
708 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
710 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
711 int vdwjidx0A,vdwjidx0B;
712 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
713 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
714 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
715 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
716 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
719 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
722 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
723 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
725 __m128i ifour = _mm_set1_epi32(4);
726 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
729 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
731 __m128d dummy_mask,cutoff_mask;
732 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
733 __m128d one = _mm_set1_pd(1.0);
734 __m128d two = _mm_set1_pd(2.0);
740 jindex = nlist->jindex;
742 shiftidx = nlist->shift;
744 shiftvec = fr->shift_vec[0];
745 fshift = fr->fshift[0];
746 facel = _mm_set1_pd(fr->epsfac);
747 charge = mdatoms->chargeA;
748 nvdwtype = fr->ntype;
750 vdwtype = mdatoms->typeA;
752 vftab = kernel_data->table_vdw->data;
753 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
755 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
756 ewtab = fr->ic->tabq_coul_F;
757 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
758 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
760 /* Setup water-specific parameters */
761 inr = nlist->iinr[0];
762 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
763 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
764 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
765 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
767 /* Avoid stupid compiler warnings */
775 /* Start outer loop over neighborlists */
776 for(iidx=0; iidx<nri; iidx++)
778 /* Load shift vector for this list */
779 i_shift_offset = DIM*shiftidx[iidx];
781 /* Load limits for loop over neighbors */
782 j_index_start = jindex[iidx];
783 j_index_end = jindex[iidx+1];
785 /* Get outer coordinate index */
787 i_coord_offset = DIM*inr;
789 /* Load i particle coords and add shift vector */
790 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
791 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
793 fix0 = _mm_setzero_pd();
794 fiy0 = _mm_setzero_pd();
795 fiz0 = _mm_setzero_pd();
796 fix1 = _mm_setzero_pd();
797 fiy1 = _mm_setzero_pd();
798 fiz1 = _mm_setzero_pd();
799 fix2 = _mm_setzero_pd();
800 fiy2 = _mm_setzero_pd();
801 fiz2 = _mm_setzero_pd();
803 /* Start inner kernel loop */
804 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
807 /* Get j neighbor index, and coordinate index */
810 j_coord_offsetA = DIM*jnrA;
811 j_coord_offsetB = DIM*jnrB;
813 /* load j atom coordinates */
814 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
817 /* Calculate displacement vector */
818 dx00 = _mm_sub_pd(ix0,jx0);
819 dy00 = _mm_sub_pd(iy0,jy0);
820 dz00 = _mm_sub_pd(iz0,jz0);
821 dx10 = _mm_sub_pd(ix1,jx0);
822 dy10 = _mm_sub_pd(iy1,jy0);
823 dz10 = _mm_sub_pd(iz1,jz0);
824 dx20 = _mm_sub_pd(ix2,jx0);
825 dy20 = _mm_sub_pd(iy2,jy0);
826 dz20 = _mm_sub_pd(iz2,jz0);
828 /* Calculate squared distance and things based on it */
829 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
830 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
831 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
833 rinv00 = gmx_mm_invsqrt_pd(rsq00);
834 rinv10 = gmx_mm_invsqrt_pd(rsq10);
835 rinv20 = gmx_mm_invsqrt_pd(rsq20);
837 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
838 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
839 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
841 /* Load parameters for j particles */
842 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
843 vdwjidx0A = 2*vdwtype[jnrA+0];
844 vdwjidx0B = 2*vdwtype[jnrB+0];
846 fjx0 = _mm_setzero_pd();
847 fjy0 = _mm_setzero_pd();
848 fjz0 = _mm_setzero_pd();
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 r00 = _mm_mul_pd(rsq00,rinv00);
856 /* Compute parameters for interactions between i and j atoms */
857 qq00 = _mm_mul_pd(iq0,jq0);
858 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
859 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
861 /* Calculate table index by multiplying r with table scale and truncate to integer */
862 rt = _mm_mul_pd(r00,vftabscale);
863 vfitab = _mm_cvttpd_epi32(rt);
865 vfeps = _mm_frcz_pd(rt);
867 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
869 twovfeps = _mm_add_pd(vfeps,vfeps);
870 vfitab = _mm_slli_epi32(vfitab,3);
872 /* EWALD ELECTROSTATICS */
874 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
875 ewrt = _mm_mul_pd(r00,ewtabscale);
876 ewitab = _mm_cvttpd_epi32(ewrt);
878 eweps = _mm_frcz_pd(ewrt);
880 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
882 twoeweps = _mm_add_pd(eweps,eweps);
883 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
885 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
886 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
888 /* CUBIC SPLINE TABLE DISPERSION */
889 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
890 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
891 GMX_MM_TRANSPOSE2_PD(Y,F);
892 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
893 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
894 GMX_MM_TRANSPOSE2_PD(G,H);
895 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
896 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
897 fvdw6 = _mm_mul_pd(c6_00,FF);
899 /* CUBIC SPLINE TABLE REPULSION */
900 vfitab = _mm_add_epi32(vfitab,ifour);
901 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
902 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
903 GMX_MM_TRANSPOSE2_PD(Y,F);
904 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
905 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
906 GMX_MM_TRANSPOSE2_PD(G,H);
907 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
908 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
909 fvdw12 = _mm_mul_pd(c12_00,FF);
910 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
912 fscal = _mm_add_pd(felec,fvdw);
914 /* Update vectorial force */
915 fix0 = _mm_macc_pd(dx00,fscal,fix0);
916 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
917 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
919 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
920 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
921 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
923 /**************************
924 * CALCULATE INTERACTIONS *
925 **************************/
927 r10 = _mm_mul_pd(rsq10,rinv10);
929 /* Compute parameters for interactions between i and j atoms */
930 qq10 = _mm_mul_pd(iq1,jq0);
932 /* EWALD ELECTROSTATICS */
934 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
935 ewrt = _mm_mul_pd(r10,ewtabscale);
936 ewitab = _mm_cvttpd_epi32(ewrt);
938 eweps = _mm_frcz_pd(ewrt);
940 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
942 twoeweps = _mm_add_pd(eweps,eweps);
943 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
945 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
946 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
950 /* Update vectorial force */
951 fix1 = _mm_macc_pd(dx10,fscal,fix1);
952 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
953 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
955 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
956 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
957 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 r20 = _mm_mul_pd(rsq20,rinv20);
965 /* Compute parameters for interactions between i and j atoms */
966 qq20 = _mm_mul_pd(iq2,jq0);
968 /* EWALD ELECTROSTATICS */
970 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
971 ewrt = _mm_mul_pd(r20,ewtabscale);
972 ewitab = _mm_cvttpd_epi32(ewrt);
974 eweps = _mm_frcz_pd(ewrt);
976 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
978 twoeweps = _mm_add_pd(eweps,eweps);
979 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
981 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
982 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
986 /* Update vectorial force */
987 fix2 = _mm_macc_pd(dx20,fscal,fix2);
988 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
989 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
991 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
992 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
993 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
995 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
997 /* Inner loop uses 146 flops */
1000 if(jidx<j_index_end)
1004 j_coord_offsetA = DIM*jnrA;
1006 /* load j atom coordinates */
1007 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1010 /* Calculate displacement vector */
1011 dx00 = _mm_sub_pd(ix0,jx0);
1012 dy00 = _mm_sub_pd(iy0,jy0);
1013 dz00 = _mm_sub_pd(iz0,jz0);
1014 dx10 = _mm_sub_pd(ix1,jx0);
1015 dy10 = _mm_sub_pd(iy1,jy0);
1016 dz10 = _mm_sub_pd(iz1,jz0);
1017 dx20 = _mm_sub_pd(ix2,jx0);
1018 dy20 = _mm_sub_pd(iy2,jy0);
1019 dz20 = _mm_sub_pd(iz2,jz0);
1021 /* Calculate squared distance and things based on it */
1022 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1023 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1024 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1026 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1027 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1028 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1030 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1031 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1032 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1034 /* Load parameters for j particles */
1035 jq0 = _mm_load_sd(charge+jnrA+0);
1036 vdwjidx0A = 2*vdwtype[jnrA+0];
1038 fjx0 = _mm_setzero_pd();
1039 fjy0 = _mm_setzero_pd();
1040 fjz0 = _mm_setzero_pd();
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 r00 = _mm_mul_pd(rsq00,rinv00);
1048 /* Compute parameters for interactions between i and j atoms */
1049 qq00 = _mm_mul_pd(iq0,jq0);
1050 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1052 /* Calculate table index by multiplying r with table scale and truncate to integer */
1053 rt = _mm_mul_pd(r00,vftabscale);
1054 vfitab = _mm_cvttpd_epi32(rt);
1056 vfeps = _mm_frcz_pd(rt);
1058 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1060 twovfeps = _mm_add_pd(vfeps,vfeps);
1061 vfitab = _mm_slli_epi32(vfitab,3);
1063 /* EWALD ELECTROSTATICS */
1065 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1066 ewrt = _mm_mul_pd(r00,ewtabscale);
1067 ewitab = _mm_cvttpd_epi32(ewrt);
1069 eweps = _mm_frcz_pd(ewrt);
1071 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1073 twoeweps = _mm_add_pd(eweps,eweps);
1074 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1075 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1076 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1078 /* CUBIC SPLINE TABLE DISPERSION */
1079 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1080 F = _mm_setzero_pd();
1081 GMX_MM_TRANSPOSE2_PD(Y,F);
1082 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1083 H = _mm_setzero_pd();
1084 GMX_MM_TRANSPOSE2_PD(G,H);
1085 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1086 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1087 fvdw6 = _mm_mul_pd(c6_00,FF);
1089 /* CUBIC SPLINE TABLE REPULSION */
1090 vfitab = _mm_add_epi32(vfitab,ifour);
1091 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1092 F = _mm_setzero_pd();
1093 GMX_MM_TRANSPOSE2_PD(Y,F);
1094 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1095 H = _mm_setzero_pd();
1096 GMX_MM_TRANSPOSE2_PD(G,H);
1097 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1098 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1099 fvdw12 = _mm_mul_pd(c12_00,FF);
1100 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1102 fscal = _mm_add_pd(felec,fvdw);
1104 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1106 /* Update vectorial force */
1107 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1108 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1109 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1111 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1112 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1113 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1115 /**************************
1116 * CALCULATE INTERACTIONS *
1117 **************************/
1119 r10 = _mm_mul_pd(rsq10,rinv10);
1121 /* Compute parameters for interactions between i and j atoms */
1122 qq10 = _mm_mul_pd(iq1,jq0);
1124 /* EWALD ELECTROSTATICS */
1126 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1127 ewrt = _mm_mul_pd(r10,ewtabscale);
1128 ewitab = _mm_cvttpd_epi32(ewrt);
1130 eweps = _mm_frcz_pd(ewrt);
1132 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1134 twoeweps = _mm_add_pd(eweps,eweps);
1135 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1136 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1137 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1141 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1143 /* Update vectorial force */
1144 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1145 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1146 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1148 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1149 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1150 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1152 /**************************
1153 * CALCULATE INTERACTIONS *
1154 **************************/
1156 r20 = _mm_mul_pd(rsq20,rinv20);
1158 /* Compute parameters for interactions between i and j atoms */
1159 qq20 = _mm_mul_pd(iq2,jq0);
1161 /* EWALD ELECTROSTATICS */
1163 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164 ewrt = _mm_mul_pd(r20,ewtabscale);
1165 ewitab = _mm_cvttpd_epi32(ewrt);
1167 eweps = _mm_frcz_pd(ewrt);
1169 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1171 twoeweps = _mm_add_pd(eweps,eweps);
1172 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1173 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1174 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1178 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1180 /* Update vectorial force */
1181 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1182 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1183 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1185 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1186 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1187 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1189 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1191 /* Inner loop uses 146 flops */
1194 /* End of innermost loop */
1196 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1197 f+i_coord_offset,fshift+i_shift_offset);
1199 /* Increment number of inner iterations */
1200 inneriter += j_index_end - j_index_start;
1202 /* Outer loop uses 18 flops */
1205 /* Increment number of outer iterations */
1208 /* Update outer/inner flops */
1210 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*146);