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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJSh_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 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
124 ewtab = fr->ic->tabq_coul_FDV0;
125 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
126 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
131 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
132 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
136 rcutoff_scalar = fr->rcoulomb;
137 rcutoff = _mm_set1_pd(rcutoff_scalar);
138 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
140 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
141 rvdw = _mm_set1_pd(fr->rvdw);
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
169 fix0 = _mm_setzero_pd();
170 fiy0 = _mm_setzero_pd();
171 fiz0 = _mm_setzero_pd();
172 fix1 = _mm_setzero_pd();
173 fiy1 = _mm_setzero_pd();
174 fiz1 = _mm_setzero_pd();
175 fix2 = _mm_setzero_pd();
176 fiy2 = _mm_setzero_pd();
177 fiz2 = _mm_setzero_pd();
179 /* Reset potential sums */
180 velecsum = _mm_setzero_pd();
181 vvdwsum = _mm_setzero_pd();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
187 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_pd(ix0,jx0);
199 dy00 = _mm_sub_pd(iy0,jy0);
200 dz00 = _mm_sub_pd(iz0,jz0);
201 dx10 = _mm_sub_pd(ix1,jx0);
202 dy10 = _mm_sub_pd(iy1,jy0);
203 dz10 = _mm_sub_pd(iz1,jz0);
204 dx20 = _mm_sub_pd(ix2,jx0);
205 dy20 = _mm_sub_pd(iy2,jy0);
206 dz20 = _mm_sub_pd(iz2,jz0);
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
210 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
211 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
213 rinv00 = gmx_mm_invsqrt_pd(rsq00);
214 rinv10 = gmx_mm_invsqrt_pd(rsq10);
215 rinv20 = gmx_mm_invsqrt_pd(rsq20);
217 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
218 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
219 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
221 /* Load parameters for j particles */
222 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
223 vdwjidx0A = 2*vdwtype[jnrA+0];
224 vdwjidx0B = 2*vdwtype[jnrB+0];
226 fjx0 = _mm_setzero_pd();
227 fjy0 = _mm_setzero_pd();
228 fjz0 = _mm_setzero_pd();
230 /**************************
231 * CALCULATE INTERACTIONS *
232 **************************/
234 if (gmx_mm_any_lt(rsq00,rcutoff2))
237 r00 = _mm_mul_pd(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _mm_mul_pd(iq0,jq0);
241 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
242 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
244 /* EWALD ELECTROSTATICS */
246 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
247 ewrt = _mm_mul_pd(r00,ewtabscale);
248 ewitab = _mm_cvttpd_epi32(ewrt);
249 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
250 ewitab = _mm_slli_epi32(ewitab,2);
251 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
252 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
253 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
254 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
255 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
256 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
257 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
258 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
259 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
260 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
262 /* LENNARD-JONES DISPERSION/REPULSION */
264 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
265 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
266 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
267 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
268 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
269 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
271 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 velec = _mm_and_pd(velec,cutoff_mask);
275 velecsum = _mm_add_pd(velecsum,velec);
276 vvdw = _mm_and_pd(vvdw,cutoff_mask);
277 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
279 fscal = _mm_add_pd(felec,fvdw);
281 fscal = _mm_and_pd(fscal,cutoff_mask);
283 /* Calculate temporary vectorial force */
284 tx = _mm_mul_pd(fscal,dx00);
285 ty = _mm_mul_pd(fscal,dy00);
286 tz = _mm_mul_pd(fscal,dz00);
288 /* Update vectorial force */
289 fix0 = _mm_add_pd(fix0,tx);
290 fiy0 = _mm_add_pd(fiy0,ty);
291 fiz0 = _mm_add_pd(fiz0,tz);
293 fjx0 = _mm_add_pd(fjx0,tx);
294 fjy0 = _mm_add_pd(fjy0,ty);
295 fjz0 = _mm_add_pd(fjz0,tz);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 if (gmx_mm_any_lt(rsq10,rcutoff2))
306 r10 = _mm_mul_pd(rsq10,rinv10);
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm_mul_pd(iq1,jq0);
311 /* EWALD ELECTROSTATICS */
313 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
314 ewrt = _mm_mul_pd(r10,ewtabscale);
315 ewitab = _mm_cvttpd_epi32(ewrt);
316 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
317 ewitab = _mm_slli_epi32(ewitab,2);
318 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
319 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
320 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
321 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
322 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
323 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
324 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
325 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
326 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
327 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
329 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velec = _mm_and_pd(velec,cutoff_mask);
333 velecsum = _mm_add_pd(velecsum,velec);
337 fscal = _mm_and_pd(fscal,cutoff_mask);
339 /* Calculate temporary vectorial force */
340 tx = _mm_mul_pd(fscal,dx10);
341 ty = _mm_mul_pd(fscal,dy10);
342 tz = _mm_mul_pd(fscal,dz10);
344 /* Update vectorial force */
345 fix1 = _mm_add_pd(fix1,tx);
346 fiy1 = _mm_add_pd(fiy1,ty);
347 fiz1 = _mm_add_pd(fiz1,tz);
349 fjx0 = _mm_add_pd(fjx0,tx);
350 fjy0 = _mm_add_pd(fjy0,ty);
351 fjz0 = _mm_add_pd(fjz0,tz);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 if (gmx_mm_any_lt(rsq20,rcutoff2))
362 r20 = _mm_mul_pd(rsq20,rinv20);
364 /* Compute parameters for interactions between i and j atoms */
365 qq20 = _mm_mul_pd(iq2,jq0);
367 /* EWALD ELECTROSTATICS */
369 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
370 ewrt = _mm_mul_pd(r20,ewtabscale);
371 ewitab = _mm_cvttpd_epi32(ewrt);
372 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
373 ewitab = _mm_slli_epi32(ewitab,2);
374 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
375 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
376 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
377 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
378 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
379 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
380 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
381 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
382 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
383 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
385 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_and_pd(velec,cutoff_mask);
389 velecsum = _mm_add_pd(velecsum,velec);
393 fscal = _mm_and_pd(fscal,cutoff_mask);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_pd(fscal,dx20);
397 ty = _mm_mul_pd(fscal,dy20);
398 tz = _mm_mul_pd(fscal,dz20);
400 /* Update vectorial force */
401 fix2 = _mm_add_pd(fix2,tx);
402 fiy2 = _mm_add_pd(fiy2,ty);
403 fiz2 = _mm_add_pd(fiz2,tz);
405 fjx0 = _mm_add_pd(fjx0,tx);
406 fjy0 = _mm_add_pd(fjy0,ty);
407 fjz0 = _mm_add_pd(fjz0,tz);
411 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
413 /* Inner loop uses 159 flops */
420 j_coord_offsetA = DIM*jnrA;
422 /* load j atom coordinates */
423 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
426 /* Calculate displacement vector */
427 dx00 = _mm_sub_pd(ix0,jx0);
428 dy00 = _mm_sub_pd(iy0,jy0);
429 dz00 = _mm_sub_pd(iz0,jz0);
430 dx10 = _mm_sub_pd(ix1,jx0);
431 dy10 = _mm_sub_pd(iy1,jy0);
432 dz10 = _mm_sub_pd(iz1,jz0);
433 dx20 = _mm_sub_pd(ix2,jx0);
434 dy20 = _mm_sub_pd(iy2,jy0);
435 dz20 = _mm_sub_pd(iz2,jz0);
437 /* Calculate squared distance and things based on it */
438 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
439 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
440 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
442 rinv00 = gmx_mm_invsqrt_pd(rsq00);
443 rinv10 = gmx_mm_invsqrt_pd(rsq10);
444 rinv20 = gmx_mm_invsqrt_pd(rsq20);
446 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
447 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
448 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
450 /* Load parameters for j particles */
451 jq0 = _mm_load_sd(charge+jnrA+0);
452 vdwjidx0A = 2*vdwtype[jnrA+0];
454 fjx0 = _mm_setzero_pd();
455 fjy0 = _mm_setzero_pd();
456 fjz0 = _mm_setzero_pd();
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 if (gmx_mm_any_lt(rsq00,rcutoff2))
465 r00 = _mm_mul_pd(rsq00,rinv00);
467 /* Compute parameters for interactions between i and j atoms */
468 qq00 = _mm_mul_pd(iq0,jq0);
469 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
471 /* EWALD ELECTROSTATICS */
473 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
474 ewrt = _mm_mul_pd(r00,ewtabscale);
475 ewitab = _mm_cvttpd_epi32(ewrt);
476 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
477 ewitab = _mm_slli_epi32(ewitab,2);
478 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
479 ewtabD = _mm_setzero_pd();
480 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
481 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
482 ewtabFn = _mm_setzero_pd();
483 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
484 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
485 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
486 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
487 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
489 /* LENNARD-JONES DISPERSION/REPULSION */
491 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
492 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
493 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
494 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
495 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
496 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
498 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velec = _mm_and_pd(velec,cutoff_mask);
502 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
503 velecsum = _mm_add_pd(velecsum,velec);
504 vvdw = _mm_and_pd(vvdw,cutoff_mask);
505 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
506 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
508 fscal = _mm_add_pd(felec,fvdw);
510 fscal = _mm_and_pd(fscal,cutoff_mask);
512 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_pd(fscal,dx00);
516 ty = _mm_mul_pd(fscal,dy00);
517 tz = _mm_mul_pd(fscal,dz00);
519 /* Update vectorial force */
520 fix0 = _mm_add_pd(fix0,tx);
521 fiy0 = _mm_add_pd(fiy0,ty);
522 fiz0 = _mm_add_pd(fiz0,tz);
524 fjx0 = _mm_add_pd(fjx0,tx);
525 fjy0 = _mm_add_pd(fjy0,ty);
526 fjz0 = _mm_add_pd(fjz0,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 if (gmx_mm_any_lt(rsq10,rcutoff2))
537 r10 = _mm_mul_pd(rsq10,rinv10);
539 /* Compute parameters for interactions between i and j atoms */
540 qq10 = _mm_mul_pd(iq1,jq0);
542 /* EWALD ELECTROSTATICS */
544 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
545 ewrt = _mm_mul_pd(r10,ewtabscale);
546 ewitab = _mm_cvttpd_epi32(ewrt);
547 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
548 ewitab = _mm_slli_epi32(ewitab,2);
549 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
550 ewtabD = _mm_setzero_pd();
551 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
552 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
553 ewtabFn = _mm_setzero_pd();
554 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
555 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
556 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
557 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
558 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
560 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velec = _mm_and_pd(velec,cutoff_mask);
564 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
565 velecsum = _mm_add_pd(velecsum,velec);
569 fscal = _mm_and_pd(fscal,cutoff_mask);
571 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_pd(fscal,dx10);
575 ty = _mm_mul_pd(fscal,dy10);
576 tz = _mm_mul_pd(fscal,dz10);
578 /* Update vectorial force */
579 fix1 = _mm_add_pd(fix1,tx);
580 fiy1 = _mm_add_pd(fiy1,ty);
581 fiz1 = _mm_add_pd(fiz1,tz);
583 fjx0 = _mm_add_pd(fjx0,tx);
584 fjy0 = _mm_add_pd(fjy0,ty);
585 fjz0 = _mm_add_pd(fjz0,tz);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 if (gmx_mm_any_lt(rsq20,rcutoff2))
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(_mm_sub_pd(rinv20,sh_ewald),velec));
617 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
619 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm_and_pd(velec,cutoff_mask);
623 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
624 velecsum = _mm_add_pd(velecsum,velec);
628 fscal = _mm_and_pd(fscal,cutoff_mask);
630 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_pd(fscal,dx20);
634 ty = _mm_mul_pd(fscal,dy20);
635 tz = _mm_mul_pd(fscal,dz20);
637 /* Update vectorial force */
638 fix2 = _mm_add_pd(fix2,tx);
639 fiy2 = _mm_add_pd(fiy2,ty);
640 fiz2 = _mm_add_pd(fiz2,tz);
642 fjx0 = _mm_add_pd(fjx0,tx);
643 fjy0 = _mm_add_pd(fjy0,ty);
644 fjz0 = _mm_add_pd(fjz0,tz);
648 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
650 /* Inner loop uses 159 flops */
653 /* End of innermost loop */
655 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
656 f+i_coord_offset,fshift+i_shift_offset);
659 /* Update potential energies */
660 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
661 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
663 /* Increment number of inner iterations */
664 inneriter += j_index_end - j_index_start;
666 /* Outer loop uses 20 flops */
669 /* Increment number of outer iterations */
672 /* Update outer/inner flops */
674 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
677 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_double
678 * Electrostatics interaction: Ewald
679 * VdW interaction: LennardJones
680 * Geometry: Water3-Particle
681 * Calculate force/pot: Force
684 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_double
685 (t_nblist * gmx_restrict nlist,
686 rvec * gmx_restrict xx,
687 rvec * gmx_restrict ff,
688 t_forcerec * gmx_restrict fr,
689 t_mdatoms * gmx_restrict mdatoms,
690 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
691 t_nrnb * gmx_restrict nrnb)
693 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
694 * just 0 for non-waters.
695 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
696 * jnr indices corresponding to data put in the four positions in the SIMD register.
698 int i_shift_offset,i_coord_offset,outeriter,inneriter;
699 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
701 int j_coord_offsetA,j_coord_offsetB;
702 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
704 real *shiftvec,*fshift,*x,*f;
705 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
707 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
709 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
711 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
712 int vdwjidx0A,vdwjidx0B;
713 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
714 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
715 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
716 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
717 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
720 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
723 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
724 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
726 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
728 __m128d dummy_mask,cutoff_mask;
729 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
730 __m128d one = _mm_set1_pd(1.0);
731 __m128d two = _mm_set1_pd(2.0);
737 jindex = nlist->jindex;
739 shiftidx = nlist->shift;
741 shiftvec = fr->shift_vec[0];
742 fshift = fr->fshift[0];
743 facel = _mm_set1_pd(fr->epsfac);
744 charge = mdatoms->chargeA;
745 nvdwtype = fr->ntype;
747 vdwtype = mdatoms->typeA;
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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
762 rcutoff_scalar = fr->rcoulomb;
763 rcutoff = _mm_set1_pd(rcutoff_scalar);
764 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
766 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
767 rvdw = _mm_set1_pd(fr->rvdw);
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 if (gmx_mm_any_lt(rsq00,rcutoff2))
859 r00 = _mm_mul_pd(rsq00,rinv00);
861 /* Compute parameters for interactions between i and j atoms */
862 qq00 = _mm_mul_pd(iq0,jq0);
863 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
864 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
866 /* EWALD ELECTROSTATICS */
868 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
869 ewrt = _mm_mul_pd(r00,ewtabscale);
870 ewitab = _mm_cvttpd_epi32(ewrt);
871 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
872 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
874 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
875 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
877 /* LENNARD-JONES DISPERSION/REPULSION */
879 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
880 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
882 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
884 fscal = _mm_add_pd(felec,fvdw);
886 fscal = _mm_and_pd(fscal,cutoff_mask);
888 /* Calculate temporary vectorial force */
889 tx = _mm_mul_pd(fscal,dx00);
890 ty = _mm_mul_pd(fscal,dy00);
891 tz = _mm_mul_pd(fscal,dz00);
893 /* Update vectorial force */
894 fix0 = _mm_add_pd(fix0,tx);
895 fiy0 = _mm_add_pd(fiy0,ty);
896 fiz0 = _mm_add_pd(fiz0,tz);
898 fjx0 = _mm_add_pd(fjx0,tx);
899 fjy0 = _mm_add_pd(fjy0,ty);
900 fjz0 = _mm_add_pd(fjz0,tz);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 if (gmx_mm_any_lt(rsq10,rcutoff2))
911 r10 = _mm_mul_pd(rsq10,rinv10);
913 /* Compute parameters for interactions between i and j atoms */
914 qq10 = _mm_mul_pd(iq1,jq0);
916 /* EWALD ELECTROSTATICS */
918 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
919 ewrt = _mm_mul_pd(r10,ewtabscale);
920 ewitab = _mm_cvttpd_epi32(ewrt);
921 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
922 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
924 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
925 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
927 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
931 fscal = _mm_and_pd(fscal,cutoff_mask);
933 /* Calculate temporary vectorial force */
934 tx = _mm_mul_pd(fscal,dx10);
935 ty = _mm_mul_pd(fscal,dy10);
936 tz = _mm_mul_pd(fscal,dz10);
938 /* Update vectorial force */
939 fix1 = _mm_add_pd(fix1,tx);
940 fiy1 = _mm_add_pd(fiy1,ty);
941 fiz1 = _mm_add_pd(fiz1,tz);
943 fjx0 = _mm_add_pd(fjx0,tx);
944 fjy0 = _mm_add_pd(fjy0,ty);
945 fjz0 = _mm_add_pd(fjz0,tz);
949 /**************************
950 * CALCULATE INTERACTIONS *
951 **************************/
953 if (gmx_mm_any_lt(rsq20,rcutoff2))
956 r20 = _mm_mul_pd(rsq20,rinv20);
958 /* Compute parameters for interactions between i and j atoms */
959 qq20 = _mm_mul_pd(iq2,jq0);
961 /* EWALD ELECTROSTATICS */
963 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
964 ewrt = _mm_mul_pd(r20,ewtabscale);
965 ewitab = _mm_cvttpd_epi32(ewrt);
966 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
967 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
969 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
970 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
972 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
976 fscal = _mm_and_pd(fscal,cutoff_mask);
978 /* Calculate temporary vectorial force */
979 tx = _mm_mul_pd(fscal,dx20);
980 ty = _mm_mul_pd(fscal,dy20);
981 tz = _mm_mul_pd(fscal,dz20);
983 /* Update vectorial force */
984 fix2 = _mm_add_pd(fix2,tx);
985 fiy2 = _mm_add_pd(fiy2,ty);
986 fiz2 = _mm_add_pd(fiz2,tz);
988 fjx0 = _mm_add_pd(fjx0,tx);
989 fjy0 = _mm_add_pd(fjy0,ty);
990 fjz0 = _mm_add_pd(fjz0,tz);
994 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
996 /* Inner loop uses 127 flops */
1003 j_coord_offsetA = DIM*jnrA;
1005 /* load j atom coordinates */
1006 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1009 /* Calculate displacement vector */
1010 dx00 = _mm_sub_pd(ix0,jx0);
1011 dy00 = _mm_sub_pd(iy0,jy0);
1012 dz00 = _mm_sub_pd(iz0,jz0);
1013 dx10 = _mm_sub_pd(ix1,jx0);
1014 dy10 = _mm_sub_pd(iy1,jy0);
1015 dz10 = _mm_sub_pd(iz1,jz0);
1016 dx20 = _mm_sub_pd(ix2,jx0);
1017 dy20 = _mm_sub_pd(iy2,jy0);
1018 dz20 = _mm_sub_pd(iz2,jz0);
1020 /* Calculate squared distance and things based on it */
1021 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1022 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1023 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1025 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1026 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1027 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1029 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1030 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1031 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1033 /* Load parameters for j particles */
1034 jq0 = _mm_load_sd(charge+jnrA+0);
1035 vdwjidx0A = 2*vdwtype[jnrA+0];
1037 fjx0 = _mm_setzero_pd();
1038 fjy0 = _mm_setzero_pd();
1039 fjz0 = _mm_setzero_pd();
1041 /**************************
1042 * CALCULATE INTERACTIONS *
1043 **************************/
1045 if (gmx_mm_any_lt(rsq00,rcutoff2))
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 /* EWALD ELECTROSTATICS */
1056 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1057 ewrt = _mm_mul_pd(r00,ewtabscale);
1058 ewitab = _mm_cvttpd_epi32(ewrt);
1059 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1060 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1061 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1062 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1064 /* LENNARD-JONES DISPERSION/REPULSION */
1066 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1067 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1069 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1071 fscal = _mm_add_pd(felec,fvdw);
1073 fscal = _mm_and_pd(fscal,cutoff_mask);
1075 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1077 /* Calculate temporary vectorial force */
1078 tx = _mm_mul_pd(fscal,dx00);
1079 ty = _mm_mul_pd(fscal,dy00);
1080 tz = _mm_mul_pd(fscal,dz00);
1082 /* Update vectorial force */
1083 fix0 = _mm_add_pd(fix0,tx);
1084 fiy0 = _mm_add_pd(fiy0,ty);
1085 fiz0 = _mm_add_pd(fiz0,tz);
1087 fjx0 = _mm_add_pd(fjx0,tx);
1088 fjy0 = _mm_add_pd(fjy0,ty);
1089 fjz0 = _mm_add_pd(fjz0,tz);
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1097 if (gmx_mm_any_lt(rsq10,rcutoff2))
1100 r10 = _mm_mul_pd(rsq10,rinv10);
1102 /* Compute parameters for interactions between i and j atoms */
1103 qq10 = _mm_mul_pd(iq1,jq0);
1105 /* EWALD ELECTROSTATICS */
1107 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1108 ewrt = _mm_mul_pd(r10,ewtabscale);
1109 ewitab = _mm_cvttpd_epi32(ewrt);
1110 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1111 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1112 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1113 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1115 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1119 fscal = _mm_and_pd(fscal,cutoff_mask);
1121 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1123 /* Calculate temporary vectorial force */
1124 tx = _mm_mul_pd(fscal,dx10);
1125 ty = _mm_mul_pd(fscal,dy10);
1126 tz = _mm_mul_pd(fscal,dz10);
1128 /* Update vectorial force */
1129 fix1 = _mm_add_pd(fix1,tx);
1130 fiy1 = _mm_add_pd(fiy1,ty);
1131 fiz1 = _mm_add_pd(fiz1,tz);
1133 fjx0 = _mm_add_pd(fjx0,tx);
1134 fjy0 = _mm_add_pd(fjy0,ty);
1135 fjz0 = _mm_add_pd(fjz0,tz);
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1143 if (gmx_mm_any_lt(rsq20,rcutoff2))
1146 r20 = _mm_mul_pd(rsq20,rinv20);
1148 /* Compute parameters for interactions between i and j atoms */
1149 qq20 = _mm_mul_pd(iq2,jq0);
1151 /* EWALD ELECTROSTATICS */
1153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154 ewrt = _mm_mul_pd(r20,ewtabscale);
1155 ewitab = _mm_cvttpd_epi32(ewrt);
1156 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1157 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1158 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1159 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1161 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1165 fscal = _mm_and_pd(fscal,cutoff_mask);
1167 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1169 /* Calculate temporary vectorial force */
1170 tx = _mm_mul_pd(fscal,dx20);
1171 ty = _mm_mul_pd(fscal,dy20);
1172 tz = _mm_mul_pd(fscal,dz20);
1174 /* Update vectorial force */
1175 fix2 = _mm_add_pd(fix2,tx);
1176 fiy2 = _mm_add_pd(fiy2,ty);
1177 fiz2 = _mm_add_pd(fiz2,tz);
1179 fjx0 = _mm_add_pd(fjx0,tx);
1180 fjy0 = _mm_add_pd(fjy0,ty);
1181 fjz0 = _mm_add_pd(fjz0,tz);
1185 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1187 /* Inner loop uses 127 flops */
1190 /* End of innermost loop */
1192 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1193 f+i_coord_offset,fshift+i_shift_offset);
1195 /* Increment number of inner iterations */
1196 inneriter += j_index_end - j_index_start;
1198 /* Outer loop uses 18 flops */
1201 /* Increment number of outer iterations */
1204 /* Update outer/inner flops */
1206 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);