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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse4_1_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse4_1_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 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
126 ewtab = fr->ic->tabq_coul_FDV0;
127 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
128 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm_set1_pd(rcutoff_scalar);
140 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
142 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
143 rvdw = _mm_set1_pd(fr->rvdw);
145 /* Avoid stupid compiler warnings */
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
169 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
171 fix0 = _mm_setzero_pd();
172 fiy0 = _mm_setzero_pd();
173 fiz0 = _mm_setzero_pd();
174 fix1 = _mm_setzero_pd();
175 fiy1 = _mm_setzero_pd();
176 fiz1 = _mm_setzero_pd();
177 fix2 = _mm_setzero_pd();
178 fiy2 = _mm_setzero_pd();
179 fiz2 = _mm_setzero_pd();
181 /* Reset potential sums */
182 velecsum = _mm_setzero_pd();
183 vvdwsum = _mm_setzero_pd();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
189 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
195 /* load j atom coordinates */
196 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 /* Calculate displacement vector */
200 dx00 = _mm_sub_pd(ix0,jx0);
201 dy00 = _mm_sub_pd(iy0,jy0);
202 dz00 = _mm_sub_pd(iz0,jz0);
203 dx10 = _mm_sub_pd(ix1,jx0);
204 dy10 = _mm_sub_pd(iy1,jy0);
205 dz10 = _mm_sub_pd(iz1,jz0);
206 dx20 = _mm_sub_pd(ix2,jx0);
207 dy20 = _mm_sub_pd(iy2,jy0);
208 dz20 = _mm_sub_pd(iz2,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
212 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
213 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
215 rinv00 = gmx_mm_invsqrt_pd(rsq00);
216 rinv10 = gmx_mm_invsqrt_pd(rsq10);
217 rinv20 = gmx_mm_invsqrt_pd(rsq20);
219 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
220 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
221 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
223 /* Load parameters for j particles */
224 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
225 vdwjidx0A = 2*vdwtype[jnrA+0];
226 vdwjidx0B = 2*vdwtype[jnrB+0];
228 fjx0 = _mm_setzero_pd();
229 fjy0 = _mm_setzero_pd();
230 fjz0 = _mm_setzero_pd();
232 /**************************
233 * CALCULATE INTERACTIONS *
234 **************************/
236 if (gmx_mm_any_lt(rsq00,rcutoff2))
239 r00 = _mm_mul_pd(rsq00,rinv00);
241 /* Compute parameters for interactions between i and j atoms */
242 qq00 = _mm_mul_pd(iq0,jq0);
243 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
244 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
246 /* EWALD ELECTROSTATICS */
248 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
249 ewrt = _mm_mul_pd(r00,ewtabscale);
250 ewitab = _mm_cvttpd_epi32(ewrt);
251 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
252 ewitab = _mm_slli_epi32(ewitab,2);
253 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
254 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
255 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
256 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
257 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
258 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
259 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
260 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
261 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
262 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
264 /* LENNARD-JONES DISPERSION/REPULSION */
266 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
267 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
268 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
269 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) ,
270 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
271 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
273 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velec = _mm_and_pd(velec,cutoff_mask);
277 velecsum = _mm_add_pd(velecsum,velec);
278 vvdw = _mm_and_pd(vvdw,cutoff_mask);
279 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
281 fscal = _mm_add_pd(felec,fvdw);
283 fscal = _mm_and_pd(fscal,cutoff_mask);
285 /* Calculate temporary vectorial force */
286 tx = _mm_mul_pd(fscal,dx00);
287 ty = _mm_mul_pd(fscal,dy00);
288 tz = _mm_mul_pd(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm_add_pd(fix0,tx);
292 fiy0 = _mm_add_pd(fiy0,ty);
293 fiz0 = _mm_add_pd(fiz0,tz);
295 fjx0 = _mm_add_pd(fjx0,tx);
296 fjy0 = _mm_add_pd(fjy0,ty);
297 fjz0 = _mm_add_pd(fjz0,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 if (gmx_mm_any_lt(rsq10,rcutoff2))
308 r10 = _mm_mul_pd(rsq10,rinv10);
310 /* Compute parameters for interactions between i and j atoms */
311 qq10 = _mm_mul_pd(iq1,jq0);
313 /* EWALD ELECTROSTATICS */
315 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
316 ewrt = _mm_mul_pd(r10,ewtabscale);
317 ewitab = _mm_cvttpd_epi32(ewrt);
318 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
319 ewitab = _mm_slli_epi32(ewitab,2);
320 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
321 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
322 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
323 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
324 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
325 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
326 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
327 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
328 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
329 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
331 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm_and_pd(velec,cutoff_mask);
335 velecsum = _mm_add_pd(velecsum,velec);
339 fscal = _mm_and_pd(fscal,cutoff_mask);
341 /* Calculate temporary vectorial force */
342 tx = _mm_mul_pd(fscal,dx10);
343 ty = _mm_mul_pd(fscal,dy10);
344 tz = _mm_mul_pd(fscal,dz10);
346 /* Update vectorial force */
347 fix1 = _mm_add_pd(fix1,tx);
348 fiy1 = _mm_add_pd(fiy1,ty);
349 fiz1 = _mm_add_pd(fiz1,tz);
351 fjx0 = _mm_add_pd(fjx0,tx);
352 fjy0 = _mm_add_pd(fjy0,ty);
353 fjz0 = _mm_add_pd(fjz0,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 if (gmx_mm_any_lt(rsq20,rcutoff2))
364 r20 = _mm_mul_pd(rsq20,rinv20);
366 /* Compute parameters for interactions between i and j atoms */
367 qq20 = _mm_mul_pd(iq2,jq0);
369 /* EWALD ELECTROSTATICS */
371 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
372 ewrt = _mm_mul_pd(r20,ewtabscale);
373 ewitab = _mm_cvttpd_epi32(ewrt);
374 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
375 ewitab = _mm_slli_epi32(ewitab,2);
376 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
377 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
378 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
379 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
380 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
381 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
382 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
383 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
384 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
385 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
387 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velec = _mm_and_pd(velec,cutoff_mask);
391 velecsum = _mm_add_pd(velecsum,velec);
395 fscal = _mm_and_pd(fscal,cutoff_mask);
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_pd(fscal,dx20);
399 ty = _mm_mul_pd(fscal,dy20);
400 tz = _mm_mul_pd(fscal,dz20);
402 /* Update vectorial force */
403 fix2 = _mm_add_pd(fix2,tx);
404 fiy2 = _mm_add_pd(fiy2,ty);
405 fiz2 = _mm_add_pd(fiz2,tz);
407 fjx0 = _mm_add_pd(fjx0,tx);
408 fjy0 = _mm_add_pd(fjy0,ty);
409 fjz0 = _mm_add_pd(fjz0,tz);
413 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
415 /* Inner loop uses 159 flops */
422 j_coord_offsetA = DIM*jnrA;
424 /* load j atom coordinates */
425 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
428 /* Calculate displacement vector */
429 dx00 = _mm_sub_pd(ix0,jx0);
430 dy00 = _mm_sub_pd(iy0,jy0);
431 dz00 = _mm_sub_pd(iz0,jz0);
432 dx10 = _mm_sub_pd(ix1,jx0);
433 dy10 = _mm_sub_pd(iy1,jy0);
434 dz10 = _mm_sub_pd(iz1,jz0);
435 dx20 = _mm_sub_pd(ix2,jx0);
436 dy20 = _mm_sub_pd(iy2,jy0);
437 dz20 = _mm_sub_pd(iz2,jz0);
439 /* Calculate squared distance and things based on it */
440 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
441 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
442 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
444 rinv00 = gmx_mm_invsqrt_pd(rsq00);
445 rinv10 = gmx_mm_invsqrt_pd(rsq10);
446 rinv20 = gmx_mm_invsqrt_pd(rsq20);
448 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
449 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
450 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
452 /* Load parameters for j particles */
453 jq0 = _mm_load_sd(charge+jnrA+0);
454 vdwjidx0A = 2*vdwtype[jnrA+0];
456 fjx0 = _mm_setzero_pd();
457 fjy0 = _mm_setzero_pd();
458 fjz0 = _mm_setzero_pd();
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 if (gmx_mm_any_lt(rsq00,rcutoff2))
467 r00 = _mm_mul_pd(rsq00,rinv00);
469 /* Compute parameters for interactions between i and j atoms */
470 qq00 = _mm_mul_pd(iq0,jq0);
471 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
473 /* EWALD ELECTROSTATICS */
475 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
476 ewrt = _mm_mul_pd(r00,ewtabscale);
477 ewitab = _mm_cvttpd_epi32(ewrt);
478 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
479 ewitab = _mm_slli_epi32(ewitab,2);
480 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
481 ewtabD = _mm_setzero_pd();
482 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
483 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
484 ewtabFn = _mm_setzero_pd();
485 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
486 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
487 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
488 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
489 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
491 /* LENNARD-JONES DISPERSION/REPULSION */
493 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
494 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
495 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
496 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) ,
497 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
498 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
500 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velec = _mm_and_pd(velec,cutoff_mask);
504 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
505 velecsum = _mm_add_pd(velecsum,velec);
506 vvdw = _mm_and_pd(vvdw,cutoff_mask);
507 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
508 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
510 fscal = _mm_add_pd(felec,fvdw);
512 fscal = _mm_and_pd(fscal,cutoff_mask);
514 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
516 /* Calculate temporary vectorial force */
517 tx = _mm_mul_pd(fscal,dx00);
518 ty = _mm_mul_pd(fscal,dy00);
519 tz = _mm_mul_pd(fscal,dz00);
521 /* Update vectorial force */
522 fix0 = _mm_add_pd(fix0,tx);
523 fiy0 = _mm_add_pd(fiy0,ty);
524 fiz0 = _mm_add_pd(fiz0,tz);
526 fjx0 = _mm_add_pd(fjx0,tx);
527 fjy0 = _mm_add_pd(fjy0,ty);
528 fjz0 = _mm_add_pd(fjz0,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 if (gmx_mm_any_lt(rsq10,rcutoff2))
539 r10 = _mm_mul_pd(rsq10,rinv10);
541 /* Compute parameters for interactions between i and j atoms */
542 qq10 = _mm_mul_pd(iq1,jq0);
544 /* EWALD ELECTROSTATICS */
546 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
547 ewrt = _mm_mul_pd(r10,ewtabscale);
548 ewitab = _mm_cvttpd_epi32(ewrt);
549 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
550 ewitab = _mm_slli_epi32(ewitab,2);
551 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
552 ewtabD = _mm_setzero_pd();
553 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
554 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
555 ewtabFn = _mm_setzero_pd();
556 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
557 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
558 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
559 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
560 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
562 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velec = _mm_and_pd(velec,cutoff_mask);
566 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
567 velecsum = _mm_add_pd(velecsum,velec);
571 fscal = _mm_and_pd(fscal,cutoff_mask);
573 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
575 /* Calculate temporary vectorial force */
576 tx = _mm_mul_pd(fscal,dx10);
577 ty = _mm_mul_pd(fscal,dy10);
578 tz = _mm_mul_pd(fscal,dz10);
580 /* Update vectorial force */
581 fix1 = _mm_add_pd(fix1,tx);
582 fiy1 = _mm_add_pd(fiy1,ty);
583 fiz1 = _mm_add_pd(fiz1,tz);
585 fjx0 = _mm_add_pd(fjx0,tx);
586 fjy0 = _mm_add_pd(fjy0,ty);
587 fjz0 = _mm_add_pd(fjz0,tz);
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 if (gmx_mm_any_lt(rsq20,rcutoff2))
598 r20 = _mm_mul_pd(rsq20,rinv20);
600 /* Compute parameters for interactions between i and j atoms */
601 qq20 = _mm_mul_pd(iq2,jq0);
603 /* EWALD ELECTROSTATICS */
605 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
606 ewrt = _mm_mul_pd(r20,ewtabscale);
607 ewitab = _mm_cvttpd_epi32(ewrt);
608 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
609 ewitab = _mm_slli_epi32(ewitab,2);
610 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
611 ewtabD = _mm_setzero_pd();
612 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
613 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
614 ewtabFn = _mm_setzero_pd();
615 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
616 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
617 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
618 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
619 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
621 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm_and_pd(velec,cutoff_mask);
625 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
626 velecsum = _mm_add_pd(velecsum,velec);
630 fscal = _mm_and_pd(fscal,cutoff_mask);
632 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
634 /* Calculate temporary vectorial force */
635 tx = _mm_mul_pd(fscal,dx20);
636 ty = _mm_mul_pd(fscal,dy20);
637 tz = _mm_mul_pd(fscal,dz20);
639 /* Update vectorial force */
640 fix2 = _mm_add_pd(fix2,tx);
641 fiy2 = _mm_add_pd(fiy2,ty);
642 fiz2 = _mm_add_pd(fiz2,tz);
644 fjx0 = _mm_add_pd(fjx0,tx);
645 fjy0 = _mm_add_pd(fjy0,ty);
646 fjz0 = _mm_add_pd(fjz0,tz);
650 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
652 /* Inner loop uses 159 flops */
655 /* End of innermost loop */
657 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
658 f+i_coord_offset,fshift+i_shift_offset);
661 /* Update potential energies */
662 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
663 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
665 /* Increment number of inner iterations */
666 inneriter += j_index_end - j_index_start;
668 /* Outer loop uses 20 flops */
671 /* Increment number of outer iterations */
674 /* Update outer/inner flops */
676 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
679 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_double
680 * Electrostatics interaction: Ewald
681 * VdW interaction: LennardJones
682 * Geometry: Water3-Particle
683 * Calculate force/pot: Force
686 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_double
687 (t_nblist * gmx_restrict nlist,
688 rvec * gmx_restrict xx,
689 rvec * gmx_restrict ff,
690 t_forcerec * gmx_restrict fr,
691 t_mdatoms * gmx_restrict mdatoms,
692 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
693 t_nrnb * gmx_restrict nrnb)
695 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
696 * just 0 for non-waters.
697 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
698 * jnr indices corresponding to data put in the four positions in the SIMD register.
700 int i_shift_offset,i_coord_offset,outeriter,inneriter;
701 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
703 int j_coord_offsetA,j_coord_offsetB;
704 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
706 real *shiftvec,*fshift,*x,*f;
707 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
709 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
711 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
713 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
714 int vdwjidx0A,vdwjidx0B;
715 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
716 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
717 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
718 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
719 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
722 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
725 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
726 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
728 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
730 __m128d dummy_mask,cutoff_mask;
731 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
732 __m128d one = _mm_set1_pd(1.0);
733 __m128d two = _mm_set1_pd(2.0);
739 jindex = nlist->jindex;
741 shiftidx = nlist->shift;
743 shiftvec = fr->shift_vec[0];
744 fshift = fr->fshift[0];
745 facel = _mm_set1_pd(fr->epsfac);
746 charge = mdatoms->chargeA;
747 nvdwtype = fr->ntype;
749 vdwtype = mdatoms->typeA;
751 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
752 ewtab = fr->ic->tabq_coul_F;
753 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
754 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
756 /* Setup water-specific parameters */
757 inr = nlist->iinr[0];
758 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
759 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
760 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
761 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
763 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
764 rcutoff_scalar = fr->rcoulomb;
765 rcutoff = _mm_set1_pd(rcutoff_scalar);
766 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
768 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
769 rvdw = _mm_set1_pd(fr->rvdw);
771 /* Avoid stupid compiler warnings */
779 /* Start outer loop over neighborlists */
780 for(iidx=0; iidx<nri; iidx++)
782 /* Load shift vector for this list */
783 i_shift_offset = DIM*shiftidx[iidx];
785 /* Load limits for loop over neighbors */
786 j_index_start = jindex[iidx];
787 j_index_end = jindex[iidx+1];
789 /* Get outer coordinate index */
791 i_coord_offset = DIM*inr;
793 /* Load i particle coords and add shift vector */
794 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
795 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
797 fix0 = _mm_setzero_pd();
798 fiy0 = _mm_setzero_pd();
799 fiz0 = _mm_setzero_pd();
800 fix1 = _mm_setzero_pd();
801 fiy1 = _mm_setzero_pd();
802 fiz1 = _mm_setzero_pd();
803 fix2 = _mm_setzero_pd();
804 fiy2 = _mm_setzero_pd();
805 fiz2 = _mm_setzero_pd();
807 /* Start inner kernel loop */
808 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
811 /* Get j neighbor index, and coordinate index */
814 j_coord_offsetA = DIM*jnrA;
815 j_coord_offsetB = DIM*jnrB;
817 /* load j atom coordinates */
818 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
821 /* Calculate displacement vector */
822 dx00 = _mm_sub_pd(ix0,jx0);
823 dy00 = _mm_sub_pd(iy0,jy0);
824 dz00 = _mm_sub_pd(iz0,jz0);
825 dx10 = _mm_sub_pd(ix1,jx0);
826 dy10 = _mm_sub_pd(iy1,jy0);
827 dz10 = _mm_sub_pd(iz1,jz0);
828 dx20 = _mm_sub_pd(ix2,jx0);
829 dy20 = _mm_sub_pd(iy2,jy0);
830 dz20 = _mm_sub_pd(iz2,jz0);
832 /* Calculate squared distance and things based on it */
833 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
834 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
835 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
837 rinv00 = gmx_mm_invsqrt_pd(rsq00);
838 rinv10 = gmx_mm_invsqrt_pd(rsq10);
839 rinv20 = gmx_mm_invsqrt_pd(rsq20);
841 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
842 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
843 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
845 /* Load parameters for j particles */
846 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
847 vdwjidx0A = 2*vdwtype[jnrA+0];
848 vdwjidx0B = 2*vdwtype[jnrB+0];
850 fjx0 = _mm_setzero_pd();
851 fjy0 = _mm_setzero_pd();
852 fjz0 = _mm_setzero_pd();
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 if (gmx_mm_any_lt(rsq00,rcutoff2))
861 r00 = _mm_mul_pd(rsq00,rinv00);
863 /* Compute parameters for interactions between i and j atoms */
864 qq00 = _mm_mul_pd(iq0,jq0);
865 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
866 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
868 /* EWALD ELECTROSTATICS */
870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
871 ewrt = _mm_mul_pd(r00,ewtabscale);
872 ewitab = _mm_cvttpd_epi32(ewrt);
873 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
874 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
876 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
877 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
879 /* LENNARD-JONES DISPERSION/REPULSION */
881 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
882 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
884 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
886 fscal = _mm_add_pd(felec,fvdw);
888 fscal = _mm_and_pd(fscal,cutoff_mask);
890 /* Calculate temporary vectorial force */
891 tx = _mm_mul_pd(fscal,dx00);
892 ty = _mm_mul_pd(fscal,dy00);
893 tz = _mm_mul_pd(fscal,dz00);
895 /* Update vectorial force */
896 fix0 = _mm_add_pd(fix0,tx);
897 fiy0 = _mm_add_pd(fiy0,ty);
898 fiz0 = _mm_add_pd(fiz0,tz);
900 fjx0 = _mm_add_pd(fjx0,tx);
901 fjy0 = _mm_add_pd(fjy0,ty);
902 fjz0 = _mm_add_pd(fjz0,tz);
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 if (gmx_mm_any_lt(rsq10,rcutoff2))
913 r10 = _mm_mul_pd(rsq10,rinv10);
915 /* Compute parameters for interactions between i and j atoms */
916 qq10 = _mm_mul_pd(iq1,jq0);
918 /* EWALD ELECTROSTATICS */
920 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
921 ewrt = _mm_mul_pd(r10,ewtabscale);
922 ewitab = _mm_cvttpd_epi32(ewrt);
923 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
924 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
926 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
927 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
929 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
933 fscal = _mm_and_pd(fscal,cutoff_mask);
935 /* Calculate temporary vectorial force */
936 tx = _mm_mul_pd(fscal,dx10);
937 ty = _mm_mul_pd(fscal,dy10);
938 tz = _mm_mul_pd(fscal,dz10);
940 /* Update vectorial force */
941 fix1 = _mm_add_pd(fix1,tx);
942 fiy1 = _mm_add_pd(fiy1,ty);
943 fiz1 = _mm_add_pd(fiz1,tz);
945 fjx0 = _mm_add_pd(fjx0,tx);
946 fjy0 = _mm_add_pd(fjy0,ty);
947 fjz0 = _mm_add_pd(fjz0,tz);
951 /**************************
952 * CALCULATE INTERACTIONS *
953 **************************/
955 if (gmx_mm_any_lt(rsq20,rcutoff2))
958 r20 = _mm_mul_pd(rsq20,rinv20);
960 /* Compute parameters for interactions between i and j atoms */
961 qq20 = _mm_mul_pd(iq2,jq0);
963 /* EWALD ELECTROSTATICS */
965 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
966 ewrt = _mm_mul_pd(r20,ewtabscale);
967 ewitab = _mm_cvttpd_epi32(ewrt);
968 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
969 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
971 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
972 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
974 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
978 fscal = _mm_and_pd(fscal,cutoff_mask);
980 /* Calculate temporary vectorial force */
981 tx = _mm_mul_pd(fscal,dx20);
982 ty = _mm_mul_pd(fscal,dy20);
983 tz = _mm_mul_pd(fscal,dz20);
985 /* Update vectorial force */
986 fix2 = _mm_add_pd(fix2,tx);
987 fiy2 = _mm_add_pd(fiy2,ty);
988 fiz2 = _mm_add_pd(fiz2,tz);
990 fjx0 = _mm_add_pd(fjx0,tx);
991 fjy0 = _mm_add_pd(fjy0,ty);
992 fjz0 = _mm_add_pd(fjz0,tz);
996 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
998 /* Inner loop uses 127 flops */
1001 if(jidx<j_index_end)
1005 j_coord_offsetA = DIM*jnrA;
1007 /* load j atom coordinates */
1008 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1011 /* Calculate displacement vector */
1012 dx00 = _mm_sub_pd(ix0,jx0);
1013 dy00 = _mm_sub_pd(iy0,jy0);
1014 dz00 = _mm_sub_pd(iz0,jz0);
1015 dx10 = _mm_sub_pd(ix1,jx0);
1016 dy10 = _mm_sub_pd(iy1,jy0);
1017 dz10 = _mm_sub_pd(iz1,jz0);
1018 dx20 = _mm_sub_pd(ix2,jx0);
1019 dy20 = _mm_sub_pd(iy2,jy0);
1020 dz20 = _mm_sub_pd(iz2,jz0);
1022 /* Calculate squared distance and things based on it */
1023 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1024 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1025 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1027 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1028 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1029 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1031 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1032 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1033 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1035 /* Load parameters for j particles */
1036 jq0 = _mm_load_sd(charge+jnrA+0);
1037 vdwjidx0A = 2*vdwtype[jnrA+0];
1039 fjx0 = _mm_setzero_pd();
1040 fjy0 = _mm_setzero_pd();
1041 fjz0 = _mm_setzero_pd();
1043 /**************************
1044 * CALCULATE INTERACTIONS *
1045 **************************/
1047 if (gmx_mm_any_lt(rsq00,rcutoff2))
1050 r00 = _mm_mul_pd(rsq00,rinv00);
1052 /* Compute parameters for interactions between i and j atoms */
1053 qq00 = _mm_mul_pd(iq0,jq0);
1054 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1056 /* EWALD ELECTROSTATICS */
1058 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1059 ewrt = _mm_mul_pd(r00,ewtabscale);
1060 ewitab = _mm_cvttpd_epi32(ewrt);
1061 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1062 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1063 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1064 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1066 /* LENNARD-JONES DISPERSION/REPULSION */
1068 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1069 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1071 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1073 fscal = _mm_add_pd(felec,fvdw);
1075 fscal = _mm_and_pd(fscal,cutoff_mask);
1077 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1079 /* Calculate temporary vectorial force */
1080 tx = _mm_mul_pd(fscal,dx00);
1081 ty = _mm_mul_pd(fscal,dy00);
1082 tz = _mm_mul_pd(fscal,dz00);
1084 /* Update vectorial force */
1085 fix0 = _mm_add_pd(fix0,tx);
1086 fiy0 = _mm_add_pd(fiy0,ty);
1087 fiz0 = _mm_add_pd(fiz0,tz);
1089 fjx0 = _mm_add_pd(fjx0,tx);
1090 fjy0 = _mm_add_pd(fjy0,ty);
1091 fjz0 = _mm_add_pd(fjz0,tz);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 if (gmx_mm_any_lt(rsq10,rcutoff2))
1102 r10 = _mm_mul_pd(rsq10,rinv10);
1104 /* Compute parameters for interactions between i and j atoms */
1105 qq10 = _mm_mul_pd(iq1,jq0);
1107 /* EWALD ELECTROSTATICS */
1109 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1110 ewrt = _mm_mul_pd(r10,ewtabscale);
1111 ewitab = _mm_cvttpd_epi32(ewrt);
1112 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1113 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1114 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1115 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1117 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1121 fscal = _mm_and_pd(fscal,cutoff_mask);
1123 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1125 /* Calculate temporary vectorial force */
1126 tx = _mm_mul_pd(fscal,dx10);
1127 ty = _mm_mul_pd(fscal,dy10);
1128 tz = _mm_mul_pd(fscal,dz10);
1130 /* Update vectorial force */
1131 fix1 = _mm_add_pd(fix1,tx);
1132 fiy1 = _mm_add_pd(fiy1,ty);
1133 fiz1 = _mm_add_pd(fiz1,tz);
1135 fjx0 = _mm_add_pd(fjx0,tx);
1136 fjy0 = _mm_add_pd(fjy0,ty);
1137 fjz0 = _mm_add_pd(fjz0,tz);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 if (gmx_mm_any_lt(rsq20,rcutoff2))
1148 r20 = _mm_mul_pd(rsq20,rinv20);
1150 /* Compute parameters for interactions between i and j atoms */
1151 qq20 = _mm_mul_pd(iq2,jq0);
1153 /* EWALD ELECTROSTATICS */
1155 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1156 ewrt = _mm_mul_pd(r20,ewtabscale);
1157 ewitab = _mm_cvttpd_epi32(ewrt);
1158 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1159 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1160 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1161 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1163 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1167 fscal = _mm_and_pd(fscal,cutoff_mask);
1169 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1171 /* Calculate temporary vectorial force */
1172 tx = _mm_mul_pd(fscal,dx20);
1173 ty = _mm_mul_pd(fscal,dy20);
1174 tz = _mm_mul_pd(fscal,dz20);
1176 /* Update vectorial force */
1177 fix2 = _mm_add_pd(fix2,tx);
1178 fiy2 = _mm_add_pd(fiy2,ty);
1179 fiz2 = _mm_add_pd(fiz2,tz);
1181 fjx0 = _mm_add_pd(fjx0,tx);
1182 fjy0 = _mm_add_pd(fjy0,ty);
1183 fjz0 = _mm_add_pd(fjz0,tz);
1187 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1189 /* Inner loop uses 127 flops */
1192 /* End of innermost loop */
1194 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1195 f+i_coord_offset,fshift+i_shift_offset);
1197 /* Increment number of inner iterations */
1198 inneriter += j_index_end - j_index_start;
1200 /* Outer loop uses 18 flops */
1203 /* Increment number of outer iterations */
1206 /* Update outer/inner flops */
1208 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);